Results from an EMSL Arrows Calculation
 |
EMSL Arrows is a revolutionary approach to materials and chemical simulations that uses NWChem and chemical computational databases to make materials and chemical modeling accessible via a broad spectrum of digital communications including posts to web APIs, social networks, and traditional email. |
Molecular modeling software has previously been extremely complex, making it prohibative to all but experts in the field, yet even experts can struggle to perform calculations. This service is designed to be used by experts and non-experts alike. Experts can carry out and keep track of large numbers of complex calculations with diverse levels of theories present in their workflows. Additionally, due to a streamlined and easy-to-use input, non-experts can carry out a wide variety of molecular modeling calculations previously not accessible to them.
Link back to EMSL Arrows API
##################### start nwoutput #######################
nwout file for Id=59688
bylaska@archive.emsl.pnl.gov:chemdb2/32/54/tifany-115026.out00-527659-2021-1-2-10:57:51
argument 1 = /people/bylaska/Work/SNWC/tifany-115026-perm/tifany-115026.nw
============================== echo of input deck ==============================
permanent_dir /people/bylaska/Work/SNWC/tifany-115026-perm
scratch_dir /people/bylaska/Work/SNWC/tifany-115026-perm
######################### START NWCHEM INPUT DECK - NWJOB 664495 ########################
#
# queue_nwchem_JobId: 5feb87f6dcff9c2045857bb0
# queue_nwchem_restart_count: 0
#
#nwchem_input tifany-115026.nw
#nwchem_output tifany-115026.out00
#nwchem_done tifany-115026.done
#
#mformula_off
#
#transfer_files *.nw *.xyz *.ion_motion *.emotion *.fei *.cif *.hist *.gr *.dat *.meta_gaussians *.cube
#
#permdir tifany-115026-perm
#deletescratch yes
#queuesave no
#
#machine econstance
#cputime 23:00:00
#ncpus 48
#queue regular
#account mq_bylaska
#
######################### START NWCHEM INPUT DECK - NWJOB 115026 ########################
#
# NWChemJobId: 5fea91cddc10a50117905419
#
# NWChem Input Generation (tnt_submit5) - The current time is Mon Dec 28 18:17:44 2020
# - adding tag osmiles:[V+][N]:osmiles to input deck.
#
# - pubchem_synonyms = ['']
#
# - queue_number = 115026
# - mformula = N1V1
# - name = [V+][N]
# - smiles = [V+][N]
# - csmiles = [N][V+]
# - InChI = InChI=1S/N.V/q;+1
# - InChIKey = LMBFQGADSVDFRX-UHFFFAOYSA-N
# - pubchem_cid = 20375253
# - pubchem_smiles = [NH2+]=[V]
# - pubchem_iupac = azaniumylidenevanadium
# - pubchem_synonym0 =
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = b3lyp
# - basis = default
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = b3lyp
# - basis_property = default
# - basisHZ_property = default
# - type = ovcb
# - solvation_type = COSMO
# - charge = 1
# - mult = 4
# - 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
#
#
#
#
#
#
#
# N.. ________________________ V+
#
#
#
#
#
title "swnc: ovcb theory=dft xc=b3lyp formula=N1V1 charge=1 mult=4"
#
#vtag= osmiles:[V+][N]:osmiles
echo
start dft-b3lyp-115026
memory 1900 mb
charge 1
geometry units angstroms print xyz noautosym
V 1.14628 0.07872 0.03317
N 3.19768 0.07872 0.03317
end
basis "ao basis" cartesian print
N library "6-311++G(2d,2p)"
V library aug-cc-pVTZ
end
dft
direct
noio
grid nodisk
mult 4
xc b3lyp
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 2.126000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Alpha_Orbital
vectors dft-b3lyp-115026.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin alpha
orbitals view
1
16
gaussian
output homo-alpha.cube
end
task dplot
dplot
TITLE LUMO_Alpha_Orbital
vectors dft-b3lyp-115026.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin alpha
orbitals view
1
17
gaussian
output lumo-alpha.cube
end
task dplot
dplot
TITLE HOMO_Beta_Orbital
vectors dft-b3lyp-115026.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin beta
orbitals view
1
13
gaussian
output homo-beta.cube
end
task dplot
dplot
TITLE LUMO_Beta_Orbital
vectors dft-b3lyp-115026.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin beta
orbitals view
1
14
gaussian
output lumo-beta.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 115026 ########################
# queue_name: nwchem :queue_name
# label:tifany-115026.nw curdir=we31869.emsl.pnl.gov:/media/seagate2/Projects/ForTifany/tifany-115026 :label
#
#submit_machine:we34304:submit_machine submit_dir:/Users/bylaska/Projects/Tratnyek/ForTifany/tifany-115026:submit_dir
######################### END NWCHEM INPUT DECK - NWJOB 664495 ########################
================================================================================
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 = node122.local
program = /scratch/nwchem
date = Wed Dec 30 19:04:40 2020
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-115026-perm/tifany-115026.nw
prefix = dft-b3lyp-115026.
data base = /people/bylaska/Work/SNWC/tifany-115026-perm/dft-b3lyp-115026.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-115026-perm
0 scratch = /people/bylaska/Work/SNWC/tifany-115026-perm
NWChem Input Module
-------------------
swnc: ovcb theory=dft xc=b3lyp formula=N1V1 charge=1 mult=4
-----------------------------------------------------------
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 V 23.0000 -0.47866000 0.00000000 0.00000000
2 N 7.0000 1.57274000 0.00000000 0.00000000
Atomic Mass
-----------
V 50.944000
N 14.003070
Effective nuclear repulsion energy (a.u.) 41.5314112747
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 2.05140
XYZ format geometry
-------------------
2
geometry
V -0.47866000 0.00000000 0.00000000
N 1.57274000 0.00000000 0.00000000
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 N | 1 V | 3.87658 | 2.05140
------------------------------------------------------------------------------
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)
-----
N (Nitrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 6.29348000E+03 0.001970
1 S 9.49044000E+02 0.014961
1 S 2.18776000E+02 0.073501
1 S 6.36916000E+01 0.248937
1 S 1.88282000E+01 0.602460
1 S 2.72023000E+00 0.256202
2 S 3.06331000E+01 0.111906
2 S 7.02614000E+00 0.921666
2 S 2.11205000E+00 -0.002569
3 P 3.06331000E+01 0.038312
3 P 7.02614000E+00 0.237403
3 P 2.11205000E+00 0.817592
4 S 6.84009000E-01 1.000000
5 P 6.84009000E-01 1.000000
6 S 2.00878000E-01 1.000000
7 P 2.00878000E-01 1.000000
8 S 6.39000000E-02 1.000000
9 P 6.39000000E-02 1.000000
10 D 1.82600000E+00 1.000000
11 D 4.56500000E-01 1.000000
V (Vanadium)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 3.32185700E+06 0.000008
1 S 4.97435600E+05 0.000063
1 S 1.13202700E+05 0.000329
1 S 3.20633300E+04 0.001386
1 S 1.04596200E+04 0.005016
1 S 3.77550600E+03 0.016069
1 S 1.47204000E+03 0.045742
1 S 6.09933100E+02 0.112854
1 S 2.65263400E+02 0.225434
1 S 1.19860700E+02 0.314046
1 S 5.54489100E+01 0.226782
1 S 2.49837200E+01 0.073341
1 S 1.18805600E+01 0.110247
1 S 5.66031100E+00 0.113136
1 S 2.49570300E+00 0.019713
1 S 1.17786600E+00 -0.000472
1 S 5.20044000E-01 0.000186
1 S 1.15965000E-01 -0.000062
1 S 5.89380000E-02 0.000073
2 S 3.32185700E+06 -0.000005
2 S 4.97435600E+05 -0.000035
2 S 1.13202700E+05 -0.000184
2 S 3.20633300E+04 -0.000777
2 S 1.04596200E+04 -0.002820
2 S 3.77550600E+03 -0.009087
2 S 1.47204000E+03 -0.026271
2 S 6.09933100E+02 -0.067127
2 S 2.65263400E+02 -0.145113
2 S 1.19860700E+02 -0.241248
2 S 5.54489100E+01 -0.241631
2 S 2.49837200E+01 0.030674
2 S 1.18805600E+01 0.497041
2 S 5.66031100E+00 0.495887
2 S 2.49570300E+00 0.091819
2 S 1.17786600E+00 -0.005393
2 S 5.20044000E-01 0.000710
2 S 1.15965000E-01 -0.000636
2 S 5.89380000E-02 0.000598
3 S 3.32185700E+06 0.000001
3 S 4.97435600E+05 0.000007
3 S 1.13202700E+05 0.000038
3 S 3.20633300E+04 0.000161
3 S 1.04596200E+04 0.000585
3 S 3.77550600E+03 0.001898
3 S 1.47204000E+03 0.005551
3 S 6.09933100E+02 0.014606
3 S 2.65263400E+02 0.033430
3 S 1.19860700E+02 0.062357
3 S 5.54489100E+01 0.073124
3 S 2.49837200E+01 -0.019115
3 S 1.18805600E+01 -0.281725
3 S 5.66031100E+00 -0.448815
3 S 2.49570300E+00 0.092027
3 S 1.17786600E+00 0.711012
3 S 5.20044000E-01 0.430927
3 S 1.15965000E-01 0.026046
3 S 5.89380000E-02 -0.011010
4 S 3.32185700E+06 -0.000000
4 S 4.97435600E+05 -0.000002
4 S 1.13202700E+05 -0.000009
4 S 3.20633300E+04 -0.000037
4 S 1.04596200E+04 -0.000136
4 S 3.77550600E+03 -0.000439
4 S 1.47204000E+03 -0.001287
4 S 6.09933100E+02 -0.003382
4 S 2.65263400E+02 -0.007766
4 S 1.19860700E+02 -0.014480
4 S 5.54489100E+01 -0.017155
4 S 2.49837200E+01 0.004610
4 S 1.18805600E+01 0.068278
4 S 5.66031100E+00 0.116137
4 S 2.49570300E+00 -0.032770
4 S 1.17786600E+00 -0.228000
4 S 5.20044000E-01 -0.279399
4 S 1.15965000E-01 0.277116
4 S 5.89380000E-02 0.585300
5 S 3.32185700E+06 -0.000000
5 S 4.97435600E+05 -0.000003
5 S 1.13202700E+05 -0.000017
5 S 3.20633300E+04 -0.000073
5 S 1.04596200E+04 -0.000251
5 S 3.77550600E+03 -0.000873
5 S 1.47204000E+03 -0.002348
5 S 6.09933100E+02 -0.006853
5 S 2.65263400E+02 -0.013764
5 S 1.19860700E+02 -0.030847
5 S 5.54489100E+01 -0.025622
5 S 2.49837200E+01 -0.010051
5 S 1.18805600E+01 0.179533
5 S 5.66031100E+00 0.152240
5 S 2.49570300E+00 0.094839
5 S 1.17786600E+00 -1.014876
5 S 5.20044000E-01 0.230881
5 S 1.15965000E-01 2.113321
5 S 5.89380000E-02 -1.253048
6 S 3.32185700E+06 -0.000001
6 S 4.97435600E+05 -0.000005
6 S 1.13202700E+05 -0.000026
6 S 3.20633300E+04 -0.000119
6 S 1.04596200E+04 -0.000397
6 S 3.77550600E+03 -0.001427
6 S 1.47204000E+03 -0.003679
6 S 6.09933100E+02 -0.011308
6 S 2.65263400E+02 -0.021282
6 S 1.19860700E+02 -0.052183
6 S 5.54489100E+01 -0.035990
6 S 2.49837200E+01 -0.030888
6 S 1.18805600E+01 0.338066
6 S 5.66031100E+00 0.238956
6 S 2.49570300E+00 0.076091
6 S 1.17786600E+00 -2.408113
6 S 5.20044000E-01 2.633592
6 S 1.15965000E-01 -0.053585
6 S 5.89380000E-02 -2.230135
7 S 2.69460000E-02 1.000000
8 S 1.23200000E-02 1.000000
9 P 1.32732000E+04 0.000043
9 P 3.14212600E+03 0.000384
9 P 1.02058800E+03 0.002210
9 P 3.90440700E+02 0.009678
9 P 1.65504300E+02 0.033936
9 P 7.53200600E+01 0.095917
9 P 3.60550300E+01 0.208853
9 P 1.78043600E+01 0.330660
9 P 9.00292900E+00 0.332312
9 P 4.59454400E+00 0.158188
9 P 2.27676000E+00 0.022252
9 P 1.10117800E+00 -0.001565
9 P 5.18638000E-01 -0.001353
9 P 2.00565000E-01 -0.000265
9 P 8.12910000E-02 0.000029
10 P 1.32732000E+04 -0.000015
10 P 3.14212600E+03 -0.000131
10 P 1.02058800E+03 -0.000755
10 P 3.90440700E+02 -0.003325
10 P 1.65504300E+02 -0.011811
10 P 7.53200600E+01 -0.034256
10 P 3.60550300E+01 -0.077363
10 P 1.78043600E+01 -0.128456
10 P 9.00292900E+00 -0.135078
10 P 4.59454400E+00 0.020838
10 P 2.27676000E+00 0.320499
10 P 1.10117800E+00 0.460260
10 P 5.18638000E-01 0.295346
10 P 2.00565000E-01 0.049046
10 P 8.12910000E-02 -0.003824
11 P 1.32732000E+04 0.000004
11 P 3.14212600E+03 0.000032
11 P 1.02058800E+03 0.000183
11 P 3.90440700E+02 0.000802
11 P 1.65504300E+02 0.002862
11 P 7.53200600E+01 0.008287
11 P 3.60550300E+01 0.018870
11 P 1.78043600E+01 0.031307
11 P 9.00292900E+00 0.033660
11 P 4.59454400E+00 -0.009479
11 P 2.27676000E+00 -0.092313
11 P 1.10117800E+00 -0.148989
11 P 5.18638000E-01 -0.083644
11 P 2.00565000E-01 0.249339
11 P 8.12910000E-02 0.580515
12 P 1.32732000E+04 0.000004
12 P 3.14212600E+03 0.000039
12 P 1.02058800E+03 0.000223
12 P 3.90440700E+02 0.000996
12 P 1.65504300E+02 0.003498
12 P 7.53200600E+01 0.010296
12 P 3.60550300E+01 0.022962
12 P 1.78043600E+01 0.039208
12 P 9.00292900E+00 0.039943
12 P 4.59454400E+00 -0.007121
12 P 2.27676000E+00 -0.116225
12 P 1.10117800E+00 -0.169496
12 P 5.18638000E-01 -0.155374
12 P 2.00565000E-01 0.395022
12 P 8.12910000E-02 0.678908
13 P 1.32732000E+04 0.000009
13 P 3.14212600E+03 0.000075
13 P 1.02058800E+03 0.000479
13 P 3.90440700E+02 0.001906
13 P 1.65504300E+02 0.007512
13 P 7.53200600E+01 0.019530
13 P 3.60550300E+01 0.050402
13 P 1.78043600E+01 0.070685
13 P 9.00292900E+00 0.108775
13 P 4.59454400E+00 -0.058536
13 P 2.27676000E+00 -0.215448
13 P 1.10117800E+00 -0.677342
13 P 5.18638000E-01 0.585979
13 P 2.00565000E-01 1.129108
13 P 8.12910000E-02 -0.974051
14 P 3.17950000E-02 1.000000
15 P 1.24400000E-02 1.000000
16 D 7.76115000E+01 0.003595
16 D 2.29159000E+01 0.025210
16 D 8.27954000E+00 0.094786
16 D 3.30993000E+00 0.230363
16 D 1.35863000E+00 0.352894
16 D 5.41350000E-01 0.370414
16 D 2.02356000E-01 0.245718
17 D 7.76115000E+01 -0.003818
17 D 2.29159000E+01 -0.026717
17 D 8.27954000E+00 -0.103690
17 D 3.30993000E+00 -0.247689
17 D 1.35863000E+00 -0.311523
17 D 5.41350000E-01 -0.022827
17 D 2.02356000E-01 0.569726
18 D 7.76115000E+01 0.006001
18 D 2.29159000E+01 0.042206
18 D 8.27954000E+00 0.170751
18 D 3.30993000E+00 0.385518
18 D 1.35863000E+00 0.206204
18 D 5.41350000E-01 -0.778669
18 D 2.02356000E-01 -0.114721
19 D 6.75680000E-02 1.000000
20 D 2.25600000E-02 1.000000
21 F 1.77490000E+00 1.000000
22 F 4.12500000E-01 1.000000
23 F 1.31120000E-01 1.000000
24 G 1.13680000E+00 1.000000
25 G 3.84650000E-01 1.000000
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
N 6-311++G(2d,2p) 11 29 5s4p2d
V aug-cc-pVTZ 25 119 8s7p5d3f2g
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
swnc: ovcb theory=dft xc=b3lyp formula=N1V1 charge=1 mult=4
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 V 23.0000 -0.47866000 0.00000000 0.00000000
2 N 7.0000 1.57274000 0.00000000 0.00000000
Atomic Mass
-----------
V 50.944000
N 14.003070
Effective nuclear repulsion energy (a.u.) 41.5314112747
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=N1V1 charge=1 mult=4
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
N 6-311++G(2d,2p) 11 29 5s4p2d
V aug-cc-pVTZ 25 119 8s7p5d3f2g
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 29
Alpha electrons : 16
Beta electrons : 13
Charge : 1
Spin multiplicity: 4
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 148
number of shells: 36
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.
--- ---------- --------- --------- ---------
V 1.35 112 15.0 590
N 0.65 49 12.0 434
Grid pruning is: on
Number of quadrature shells: 161
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 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.85818E-06
Largest S eigenvalue : 6.84709E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
2.86D-06 6.85D-06
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -997.12818095
Renormalizing density from 30.00 to 29
Non-variational initial energy
------------------------------
Total energy = -974.915062
1-e energy = -1402.348734
2-e energy = 385.902261
HOMO = -0.657507
LUMO = -0.657507
Time after variat. SCF: 57.9
Time prior to 1st pass: 57.9
Grid integrated density: 28.966802644115
Requested integration accuracy: 0.10E-05
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249200
Stack Space remaining (MW): 62.26 62257924
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -996.0518874643 -1.04D+03 6.28D+00 1.08D+01 64.2
6.27D+00 7.89D+00
d= 0,ls=0.0,diis 2 -976.8310808889 1.92D+01 3.14D-01 5.61D+01 70.5
3.15D-01 4.61D+01
d= 0,ls=0.5,diis 3 -993.2251014604 -1.64D+01 2.36D-01 1.87D+01 76.7
2.34D-01 1.77D+01
d= 0,ls=0.5,diis 4 -993.0767902525 1.48D-01 3.32D-01 1.53D+01 82.8
3.31D-01 1.40D+01
d= 0,ls=0.5,diis 5 -993.9091695631 -8.32D-01 7.97D-01 9.89D+00 89.4
7.95D-01 8.87D+00
d= 0,ls=0.5,diis 6 -995.7409997911 -1.83D+00 5.85D+00 2.95D+00 95.5
5.86D+00 2.73D+00
d= 0,ls=0.5,diis 7 -998.1045883648 -2.36D+00 2.04D-02 7.08D-01 102.0
6.58D-03 4.28D-01
d= 0,ls=0.5,diis 8 -998.2679326650 -1.63D-01 6.90D-03 1.23D-01 108.7
3.86D-03 7.03D-02
Resetting Diis
d= 0,ls=0.5,diis 9 -998.3163366863 -4.84D-02 2.59D-03 9.85D-03 115.0
1.39D-03 5.13D-03
d= 0,ls=0.5,diis 10 -998.3207647567 -4.43D-03 1.29D-03 4.28D-03 121.1
9.25D-04 3.00D-03
d= 0,ls=0.5,diis 11 -998.3213736821 -6.09D-04 6.52D-04 5.67D-03 127.2
4.87D-04 3.61D-03
d= 0,ls=0.5,diis 12 -998.3229449292 -1.57D-03 3.13D-04 9.50D-04 133.3
1.12D-04 3.75D-04
d= 0,ls=0.5,diis 13 -998.3235344420 -5.90D-04 2.31D-04 1.68D-04 139.8
8.92D-05 4.57D-05
d= 0,ls=0.5,diis 14 -998.3238199244 -2.85D-04 1.93D-04 1.23D-04 145.9
7.36D-05 2.76D-05
d= 0,ls=0.5,diis 15 -998.3240350390 -2.15D-04 2.18D-04 9.02D-05 152.4
1.01D-04 1.76D-05
d= 0,ls=0.5,diis 16 -998.3242410609 -2.06D-04 1.76D-04 9.92D-05 158.6
7.27D-05 2.25D-05
d= 0,ls=0.5,diis 17 -998.3243895861 -1.49D-04 2.13D-04 8.80D-05 164.7
8.73D-05 1.89D-05
d= 0,ls=0.5,diis 18 -998.3245491940 -1.60D-04 2.14D-04 6.00D-05 170.8
8.85D-05 1.78D-05
d= 0,ls=0.5,diis 19 -998.3246887200 -1.40D-04 1.91D-04 4.79D-05 177.0
7.59D-05 2.05D-05
d= 0,ls=0.5,diis 20 -998.3248007911 -1.12D-04 2.07D-04 3.95D-05 183.5
8.18D-05 1.62D-05
d= 0,ls=0.5,diis 21 -998.3249086460 -1.08D-04 1.67D-04 3.86D-05 189.7
5.91D-05 2.36D-05
d= 0,ls=0.5,diis 22 -998.3249912422 -8.26D-05 2.83D-04 3.03D-05 196.6
1.14D-04 1.25D-05
d= 0,ls=0.5,diis 23 -998.3251032400 -1.12D-04 2.94D-04 5.47D-05 203.0
9.35D-05 7.29D-05
d= 0,ls=0.5,diis 24 -998.3252094707 -1.06D-04 2.33D-04 6.79D-05 209.5
6.39D-05 1.03D-04
d= 0,ls=0.5,diis 25 -998.3252955624 -8.61D-05 2.34D-04 4.62D-05 215.9
6.36D-05 6.17D-05
d= 0,ls=0.5,diis 26 -998.3253667004 -7.11D-05 2.64D-04 4.37D-05 221.9
6.87D-05 6.49D-05
d= 0,ls=0.5,diis 27 -998.3254298027 -6.31D-05 2.18D-04 6.05D-05 228.4
4.40D-05 1.05D-04
d= 0,ls=0.5,diis 28 -998.3254847407 -5.49D-05 2.14D-04 4.66D-05 235.0
4.21D-05 7.69D-05
d= 0,ls=0.5,diis 29 -998.3255286068 -4.39D-05 2.07D-04 4.33D-05 241.1
3.64D-05 7.62D-05
d= 0,ls=0.5,diis 30 -998.3255641518 -3.55D-05 1.70D-04 4.34D-05 247.5
2.38D-05 8.00D-05
d= 0,ls=0.5,diis 31 -998.3255937035 -2.96D-05 1.80D-04 3.09D-05 253.8
3.17D-05 5.53D-05
d= 0,ls=0.5,diis 32 -998.3256128513 -1.91D-05 1.54D-04 4.15D-05 260.3
1.90D-05 7.32D-05
d= 0,ls=0.5,diis 33 -998.3256306748 -1.78D-05 1.35D-04 3.53D-05 266.5
1.73D-05 5.91D-05
d= 0,ls=0.5,diis 34 -998.3256437490 -1.31D-05 1.13D-04 2.97D-05 272.9
1.49D-05 4.82D-05
d= 0,ls=0.5,diis 35 -998.3256538150 -1.01D-05 8.66D-05 2.25D-05 279.8
9.38D-06 3.54D-05
d= 0,ls=0.5,diis 36 -998.3256613103 -7.50D-06 6.41D-05 1.57D-05 286.7
5.23D-06 2.31D-05
d= 0,ls=0.5,diis 37 -998.3256667690 -5.46D-06 4.54D-05 9.64D-06 293.0
4.97D-06 1.36D-05
d= 0,ls=0.5,diis 38 -998.3256707940 -4.02D-06 4.47D-05 4.71D-06 299.5
6.31D-06 6.40D-06
d= 0,ls=0.5,diis 39 -998.3256728582 -2.06D-06 4.08D-05 3.89D-06 305.6
4.79D-06 5.74D-06
d= 0,ls=0.5,diis 40 -998.3256742753 -1.42D-06 3.24D-05 3.40D-06 311.8
3.56D-06 5.06D-06
d= 0,ls=0.5,diis 41 -998.3256753884 -1.11D-06 2.50D-05 2.65D-06 318.2
2.76D-06 3.65D-06
d= 0,ls=0.5,diis 42 -998.3256762129 -8.25D-07 1.52D-05 1.76D-06 324.3
3.73D-06 2.31D-06
d= 0,ls=0.5,diis 43 -998.3256768457 -6.33D-07 9.76D-06 9.50D-07 330.4
3.11D-06 1.03D-06
Total DFT energy = -998.325677207106
One electron energy = -1445.196965120313
Coulomb energy = 457.195014177635
Exchange-Corr. energy = -51.855137539144
Nuclear repulsion energy = 41.531411274716
Numeric. integr. density = 29.000002257447
Total iterative time = 278.4s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.971530D+02
MO Center= -4.8D-01, 2.7D-17, -1.0D-17, r^2= 1.7D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.980972 1 V s 2 -0.201431 1 V s
Vector 2 Occ=1.000000D+00 E=-2.249268D+01
MO Center= -4.8D-01, 8.4D-15, -9.4D-15, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.955142 1 V s 1 0.211947 1 V s
5 0.147486 1 V s 4 -0.146696 1 V s
6 -0.122297 1 V s 3 -0.042168 1 V s
36 -0.039481 1 V dxx 41 -0.038257 1 V dzz
39 -0.037795 1 V dyy 30 -0.037384 1 V dxx
Vector 3 Occ=1.000000D+00 E=-1.900247D+01
MO Center= -4.8D-01, 2.0D-15, 1.3D-15, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.883793 1 V pz 10 0.469310 1 V py
20 0.028541 1 V pz 17 -0.027811 1 V pz
Vector 4 Occ=1.000000D+00 E=-1.899851D+01
MO Center= -4.8D-01, 3.6D-15, -2.8D-16, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.000669 1 V px
Vector 5 Occ=1.000000D+00 E=-1.898862D+01
MO Center= -4.8D-01, -1.2D-14, 6.1D-15, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.883704 1 V py 11 -0.469262 1 V pz
19 0.025344 1 V py
Vector 6 Occ=1.000000D+00 E=-1.459903D+01
MO Center= 1.6D+00, -1.0D-15, 2.6D-16, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.558579 2 N s 121 0.457965 2 N s
129 0.046882 2 N s
Vector 7 Occ=1.000000D+00 E=-2.899258D+00
MO Center= -4.9D-01, 2.3D-13, -2.0D-13, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.708205 1 V s 4 -0.264550 1 V s
35 0.174824 1 V dzz 33 0.165583 1 V dyy
30 0.159783 1 V dxx 5 -0.135968 1 V s
6 -0.133718 1 V s 39 0.065153 1 V dyy
41 0.064569 1 V dzz 36 0.062601 1 V dxx
Vector 8 Occ=1.000000D+00 E=-1.959350D+00
MO Center= -4.8D-01, 3.2D-13, -1.1D-13, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.890696 1 V pz 13 0.472978 1 V py
17 -0.131139 1 V pz 20 0.115350 1 V pz
16 -0.069630 1 V py 19 0.061246 1 V py
Vector 9 Occ=1.000000D+00 E=-1.923561D+00
MO Center= -4.8D-01, -2.6D-12, 1.4D-12, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.891613 1 V py 14 -0.473466 1 V pz
16 -0.133575 1 V py 19 0.116945 1 V py
17 0.070939 1 V pz 20 -0.062107 1 V pz
Vector 10 Occ=1.000000D+00 E=-1.913913D+00
MO Center= -4.7D-01, 2.5D-12, -1.5D-12, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.009326 1 V px 18 0.028491 1 V px
Vector 11 Occ=1.000000D+00 E=-9.678832D-01
MO Center= 1.4D+00, -5.6D-13, 4.9D-13, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.623139 2 N s 129 0.347945 2 N s
121 -0.199955 2 N s 120 -0.129408 2 N s
30 0.079793 1 V dxx 12 -0.070046 1 V px
18 0.045893 1 V px 126 -0.043966 2 N px
3 -0.043046 1 V s 5 0.037470 1 V s
Vector 12 Occ=1.000000D+00 E=-5.298838D-01
MO Center= 1.3D+00, -2.2D-12, -3.5D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.414575 1 V dxz 128 0.376813 2 N pz
132 0.323070 2 N pz 124 0.252181 2 N pz
31 0.220004 1 V dxy 127 0.200054 2 N py
131 0.171522 2 N py 20 0.151440 1 V pz
123 0.133885 2 N py 17 -0.094006 1 V pz
Vector 13 Occ=1.000000D+00 E=-5.238481D-01
MO Center= 8.1D-01, 8.8D-10, -4.3D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.514406 1 V dxx 34 -0.399882 1 V dyz
35 -0.358319 1 V dzz 126 -0.326784 2 N px
130 -0.265125 2 N px 122 -0.223843 2 N px
125 -0.132046 2 N s 129 -0.096791 2 N s
33 -0.088331 1 V dyy 133 -0.084239 2 N s
Vector 14 Occ=1.000000D+00 E=-5.235664D-01
MO Center= 1.4D+00, -8.7D-10, 4.7D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.380343 2 N py 31 0.373374 1 V dxy
131 0.326905 2 N py 123 0.255363 2 N py
128 -0.201908 2 N pz 32 -0.198323 1 V dxz
132 -0.173540 2 N pz 124 -0.135562 2 N pz
19 0.127199 1 V py 16 -0.072857 1 V py
Vector 15 Occ=1.000000D+00 E=-4.916715D-01
MO Center= -4.8D-01, -3.3D-11, 6.6D-12, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.914123 1 V dyz 33 0.677732 1 V dyy
35 -0.678070 1 V dzz 52 0.048834 1 V dyz
51 0.036193 1 V dyy 53 -0.036239 1 V dzz
116 0.036033 1 V gyyyz 118 0.030907 1 V gyzzz
46 0.028758 1 V dyz 119 -0.026412 1 V gzzzz
Vector 16 Occ=1.000000D+00 E=-4.782769D-01
MO Center= -1.1D-01, 1.4D-11, 6.1D-12, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.138339 1 V dyz 35 0.512638 1 V dzz
33 -0.254652 1 V dyy 126 -0.177159 2 N px
30 -0.167406 1 V dxx 130 -0.160721 2 N px
4 0.125264 1 V s 122 -0.121639 2 N px
3 -0.081315 1 V s 52 0.066378 1 V dyz
Vector 17 Occ=0.000000D+00 E=-3.601447D-01
MO Center= -4.5D-01, 3.8D-11, -3.6D-11, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.607101 1 V dyz 33 -0.561397 1 V dyy
30 0.511368 1 V dxx 4 -0.381438 1 V s
35 -0.151971 1 V dzz 3 0.114911 1 V s
6 0.080221 1 V s 130 0.076538 2 N px
126 0.063734 2 N px 48 0.058532 1 V dxx
Vector 18 Occ=0.000000D+00 E=-3.450317D-01
MO Center= -4.0D-01, 1.7D-11, -2.3D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.404726 1 V dxz 31 0.745175 1 V dxy
128 -0.137475 2 N pz 132 -0.133006 2 N pz
50 0.129235 1 V dxz 20 -0.092482 1 V pz
124 -0.092917 2 N pz 127 -0.072903 2 N py
131 -0.070536 2 N py 49 0.068562 1 V dxy
Vector 19 Occ=0.000000D+00 E=-3.264598D-01
MO Center= -4.5D-01, 4.8D-12, 6.2D-12, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.415948 1 V dxy 32 -0.751093 1 V dxz
49 0.146295 1 V dxy 127 -0.125854 2 N py
131 -0.122702 2 N py 123 -0.085199 2 N py
19 -0.081106 1 V py 50 -0.077597 1 V dxz
128 0.066779 2 N pz 37 0.065225 1 V dxy
Vector 20 Occ=0.000000D+00 E=-3.081943D-01
MO Center= -9.9D-01, -5.1D-11, 4.4D-11, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.533609 1 V dxx 4 0.462998 1 V s
18 -0.239430 1 V px 33 -0.215246 1 V dyy
15 -0.209721 1 V px 126 0.192504 2 N px
130 0.186605 2 N px 7 0.152174 1 V s
34 0.148635 1 V dyz 122 0.130471 2 N px
Vector 21 Occ=0.000000D+00 E=-2.123286D-01
MO Center= -5.8D-01, -2.0D-11, 2.5D-11, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.233887 1 V pz 16 0.655528 1 V py
20 -0.440167 1 V pz 26 0.264510 1 V pz
19 -0.233812 1 V py 32 0.200125 1 V dxz
25 0.140556 1 V py 128 -0.107717 2 N pz
31 0.106371 1 V dxy 132 -0.105107 2 N pz
Vector 22 Occ=0.000000D+00 E=-2.007002D-01
MO Center= -5.8D-01, 1.3D-11, -2.0D-11, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.344068 1 V py 17 -0.714265 1 V pz
19 -0.578207 1 V py 20 0.307307 1 V pz
25 0.293952 1 V py 31 0.230542 1 V dxy
26 -0.156176 1 V pz 32 -0.122465 1 V dxz
131 -0.111735 2 N py 127 -0.106729 2 N py
Vector 23 Occ=0.000000D+00 E=-1.379963D-01
MO Center= -3.1D-02, 2.2D-11, -2.1D-11, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.616425 1 V px 7 0.294325 1 V s
30 0.252180 1 V dxx 129 -0.247363 2 N s
125 -0.192555 2 N s 48 -0.176176 1 V dxx
33 -0.136026 1 V dyy 27 0.116854 1 V px
35 -0.111704 1 V dzz 130 0.103936 2 N px
Vector 24 Occ=0.000000D+00 E=-1.037522D-01
MO Center= -2.2D+00, -1.3D-11, 1.2D-12, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.918674 1 V s 4 -0.672650 1 V s
27 -0.231753 1 V px 24 -0.187036 1 V px
7 0.174800 1 V s 30 -0.165215 1 V dxx
5 0.162294 1 V s 6 0.146853 1 V s
48 0.137310 1 V dxx 15 0.114357 1 V px
Vector 25 Occ=0.000000D+00 E=-8.161254D-02
MO Center= -4.9D-01, 3.1D-11, 1.5D-11, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.705005 1 V dyz 57 0.522919 1 V dyy
59 -0.522909 1 V dzz 52 0.350643 1 V dyz
51 0.260012 1 V dyy 53 -0.260131 1 V dzz
34 -0.126172 1 V dyz 33 -0.093619 1 V dyy
35 0.093595 1 V dzz 40 0.068547 1 V dyz
Vector 26 Occ=0.000000D+00 E=-7.947030D-02
MO Center= -4.3D-01, -2.1D-10, 9.8D-11, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.061393 1 V dyz 52 0.483257 1 V dyz
59 0.409568 1 V dzz 57 -0.305934 1 V dyy
53 0.199209 1 V dzz 34 -0.192722 1 V dyz
51 -0.126560 1 V dyy 40 0.094043 1 V dyz
8 -0.087482 1 V s 54 -0.085845 1 V dxx
Vector 27 Occ=0.000000D+00 E=-7.537254D-02
MO Center= -9.5D-01, 4.2D-11, -1.7D-11, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.994534 1 V pz 29 -0.912522 1 V pz
16 0.528692 1 V py 28 -0.483363 1 V py
20 -0.440487 1 V pz 19 -0.234736 1 V py
56 0.217113 1 V dxz 55 0.115916 1 V dxy
136 -0.105031 2 N pz 50 0.066645 1 V dxz
Vector 28 Occ=0.000000D+00 E=-7.380431D-02
MO Center= 3.8D-01, 2.1D-10, -1.6D-10, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.909367 1 V py 16 -0.707841 1 V py
29 -0.481916 1 V pz 17 0.372765 1 V pz
55 0.294423 1 V dxy 19 0.255183 1 V py
56 -0.158554 1 V dxz 20 -0.133487 1 V pz
49 0.129423 1 V dxy 31 -0.090167 1 V dxy
Vector 29 Occ=0.000000D+00 E=-7.283215D-02
MO Center= -1.8D-01, -4.0D-11, 5.3D-11, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.300786 1 V dxz 55 0.689529 1 V dxy
50 0.486028 1 V dxz 17 0.477161 1 V pz
20 -0.379411 1 V pz 49 0.257726 1 V dxy
16 0.251879 1 V py 32 -0.235440 1 V dxz
19 -0.200881 1 V py 31 -0.124905 1 V dxy
Vector 30 Occ=0.000000D+00 E=-7.265072D-02
MO Center= -1.5D+00, -1.1D-10, 7.9D-11, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.296472 1 V dxy 16 0.710664 1 V py
56 -0.686860 1 V dxz 49 0.454388 1 V dxy
19 -0.447105 1 V py 17 -0.376002 1 V pz
28 -0.307230 1 V py 50 -0.240665 1 V dxz
20 0.236267 1 V pz 31 -0.226625 1 V dxy
Vector 31 Occ=0.000000D+00 E=-6.722749D-02
MO Center= 1.4D+00, 7.9D-11, -5.8D-11, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.763951 1 V dxx 57 -0.547552 1 V dyy
27 0.500505 1 V px 8 0.453889 1 V s
59 -0.424172 1 V dzz 133 -0.348550 2 N s
48 0.284581 1 V dxx 24 0.182852 1 V px
58 0.182897 1 V dyz 30 -0.169668 1 V dxx
Vector 32 Occ=0.000000D+00 E=-5.253867D-02
MO Center= -6.0D-01, 2.0D-11, -1.6D-11, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.517656 1 V s 24 -1.238695 1 V px
27 1.244816 1 V px 7 -1.095827 1 V s
54 -0.890727 1 V dxx 133 0.771526 2 N s
125 0.164377 2 N s 4 -0.158666 1 V s
18 -0.153643 1 V px 85 -0.137100 1 V fxzz
Vector 33 Occ=0.000000D+00 E=-3.952131D-02
MO Center= -2.5D+00, 4.7D-12, -1.0D-11, r^2= 4.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 8.545053 1 V s 57 -2.431584 1 V dyy
59 -2.432454 1 V dzz 54 -2.414590 1 V dxx
7 -2.319652 1 V s 133 -0.896467 2 N s
24 0.852797 1 V px 4 0.806134 1 V s
51 -0.726533 1 V dyy 53 -0.721230 1 V dzz
Vector 34 Occ=0.000000D+00 E=-2.372799D-03
MO Center= -4.0D-01, 1.1D-11, 2.6D-12, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 19.123462 1 V pz 20 -14.908266 1 V pz
16 10.150924 1 V py 19 -7.913455 1 V py
26 -2.898292 1 V pz 82 -1.604052 1 V fxxz
87 -1.608391 1 V fyyz 89 -1.606912 1 V fzzz
25 -1.538490 1 V py 29 1.489404 1 V pz
Vector 35 Occ=0.000000D+00 E= 7.166197D-04
MO Center= -3.5D-01, -2.5D-11, 1.4D-11, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 20.075574 1 V py 19 -15.693706 1 V py
17 -10.656593 1 V pz 20 8.330591 1 V pz
25 -2.913534 1 V py 86 -1.678911 1 V fyyy
88 -1.676053 1 V fyzz 81 -1.666137 1 V fxxy
26 1.546535 1 V pz 28 1.466235 1 V py
Vector 36 Occ=0.000000D+00 E= 1.495679D-02
MO Center= 5.5D-02, -2.8D-11, 2.5D-11, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 -2.774627 2 N s 24 2.595379 1 V px
48 1.549792 1 V dxx 7 1.197348 1 V s
52 -1.071496 1 V dyz 27 -0.994720 1 V px
53 -0.933731 1 V dzz 58 0.888131 1 V dyz
4 0.802123 1 V s 8 -0.702745 1 V s
Vector 37 Occ=0.000000D+00 E= 1.557041D-02
MO Center= -4.9D-01, 1.1D-11, 2.2D-12, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.262765 1 V dyz 58 -1.031647 1 V dyz
51 0.934895 1 V dyy 53 -0.932842 1 V dzz
57 -0.762955 1 V dyy 59 0.762924 1 V dzz
34 -0.523298 1 V dyz 33 -0.387334 1 V dyy
35 0.386685 1 V dzz 40 -0.271987 1 V dyz
Vector 38 Occ=0.000000D+00 E= 2.092559D-02
MO Center= -2.1D-01, -9.1D-13, -1.6D-11, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 -2.048990 2 N s 24 1.874522 1 V px
52 1.560656 1 V dyz 58 -1.217234 1 V dyz
48 1.148728 1 V dxx 51 -0.871390 1 V dyy
8 -0.847852 1 V s 57 0.780630 1 V dyy
27 -0.700531 1 V px 34 -0.698939 1 V dyz
Vector 39 Occ=0.000000D+00 E= 2.876923D-02
MO Center= -4.5D-01, -1.7D-11, 2.3D-11, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.493626 1 V dxz 49 1.320099 1 V dxy
56 -1.315549 1 V dxz 32 -1.056489 1 V dxz
55 -0.696382 1 V dxy 17 0.691393 1 V pz
38 -0.653871 1 V dxz 31 -0.559245 1 V dxy
20 -0.524401 1 V pz 136 -0.495885 2 N pz
Vector 40 Occ=0.000000D+00 E= 3.018682D-02
MO Center= -4.6D-01, 1.6D-11, -1.8D-11, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.511967 1 V dxy 16 1.382870 1 V py
50 -1.329762 1 V dxz 55 -1.314293 1 V dxy
31 -1.099138 1 V dxy 19 -1.090587 1 V py
17 -0.733204 1 V pz 37 -0.695977 1 V dxy
56 0.695811 1 V dxz 32 0.581901 1 V dxz
Vector 41 Occ=0.000000D+00 E= 3.857463D-02
MO Center= 6.1D-01, 8.1D-12, -7.2D-12, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 8.634906 1 V s 7 4.416054 1 V s
59 -3.772611 1 V dzz 57 -3.743960 1 V dyy
54 -3.497344 1 V dxx 4 -2.223414 1 V s
51 -1.245165 1 V dyy 53 -1.206353 1 V dzz
133 -1.116964 2 N s 134 -0.983677 2 N px
Vector 42 Occ=0.000000D+00 E= 5.182785D-02
MO Center= 1.3D+00, 6.8D-13, 2.3D-13, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.362864 1 V pz 20 -2.824481 1 V pz
136 -2.159095 2 N pz 16 1.778987 1 V py
19 -1.494126 1 V py 26 1.196084 1 V pz
135 -1.140478 2 N py 56 1.061549 1 V dxz
50 1.008170 1 V dxz 25 0.631549 1 V py
Vector 43 Occ=0.000000D+00 E= 5.219808D-02
MO Center= 1.3D+00, -8.5D-12, 4.8D-12, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.519816 1 V py 135 -2.160925 2 N py
19 -2.134845 1 V py 17 -1.328423 1 V pz
25 1.275066 1 V py 136 1.141500 2 N pz
20 1.125541 1 V pz 55 1.049184 1 V dxy
49 1.023662 1 V dxy 26 -0.673796 1 V pz
Vector 44 Occ=0.000000D+00 E= 5.552687D-02
MO Center= 1.9D-01, 6.8D-13, -1.3D-12, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 8.244492 1 V s 7 5.130478 1 V s
54 -4.092303 1 V dxx 57 -3.692285 1 V dyy
59 -3.695914 1 V dzz 133 -3.408509 2 N s
134 2.667402 2 N px 51 -1.434178 1 V dyy
53 -1.433125 1 V dzz 24 1.127886 1 V px
Vector 45 Occ=0.000000D+00 E= 7.077604D-02
MO Center= -4.8D-02, 4.1D-12, -3.5D-12, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 4.483766 2 N s 24 -2.896422 1 V px
129 -2.510013 2 N s 7 -2.431670 1 V s
54 -0.976236 1 V dxx 4 0.703182 1 V s
57 0.695739 1 V dyy 59 0.684553 1 V dzz
27 0.551004 1 V px 51 -0.514057 1 V dyy
Vector 46 Occ=0.000000D+00 E= 1.733974D-01
MO Center= -4.0D-01, 1.8D-11, -3.0D-12, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.143352 1 V fxyz 83 1.589095 1 V fxyy
85 -1.589693 1 V fxzz 147 0.064384 2 N dyz
40 -0.055080 1 V dyz 146 0.047797 2 N dyy
148 -0.047689 2 N dzz 74 -0.044285 1 V fxyz
34 -0.040817 1 V dyz 39 -0.040845 1 V dyy
Vector 47 Occ=0.000000D+00 E= 1.750302D-01
MO Center= -3.6D-01, -1.4D-11, -2.8D-13, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.083667 1 V fxyz 133 -2.940832 2 N s
7 2.095135 1 V s 85 1.515812 1 V fxzz
4 1.211746 1 V s 134 0.969785 2 N px
24 0.891773 1 V px 8 0.741358 1 V s
51 -0.694391 1 V dyy 53 -0.680740 1 V dzz
Vector 48 Occ=0.000000D+00 E= 1.841017D-01
MO Center= 3.0D-01, -3.4D-12, -2.1D-12, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 11.764972 2 N s 7 -9.035880 1 V s
4 -5.191969 1 V s 134 -3.851511 2 N px
24 -3.497094 1 V px 8 -3.279261 1 V s
51 3.166860 1 V dyy 53 3.182047 1 V dzz
83 -2.172371 1 V fxyy 54 2.152817 1 V dxx
Vector 49 Occ=0.000000D+00 E= 1.887276D-01
MO Center= -4.8D-01, 6.9D-12, 5.4D-12, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.788557 1 V pz 88 -2.496838 1 V fyzz
20 -2.328649 1 V pz 16 1.482796 1 V py
19 -1.238285 1 V py 86 0.658535 1 V fyyy
89 -0.328363 1 V fzzz 82 -0.197955 1 V fxxz
23 -0.137861 1 V pz 26 -0.128980 1 V pz
Vector 50 Occ=0.000000D+00 E= 1.909589D-01
MO Center= -4.8D-01, -1.2D-11, 4.5D-12, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.507697 1 V py 87 -2.233380 1 V fyyz
19 -2.070295 1 V py 17 -1.335615 1 V pz
20 1.102621 1 V pz 89 0.918162 1 V fzzz
88 -0.494146 1 V fyzz 86 -0.161456 1 V fyyy
22 -0.123610 1 V py 25 -0.097663 1 V py
Vector 51 Occ=0.000000D+00 E= 2.168732D-01
MO Center= -4.7D-01, -4.9D-13, 3.4D-12, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 77.163760 1 V pz 20 -64.355951 1 V pz
16 41.007957 1 V py 19 -34.201355 1 V py
82 -7.172792 1 V fxxz 87 -6.826681 1 V fyyz
89 -6.814871 1 V fzzz 23 -3.875793 1 V pz
81 -3.811885 1 V fxxy 86 -3.651021 1 V fyyy
Vector 52 Occ=0.000000D+00 E= 2.228685D-01
MO Center= -4.8D-01, 1.6D-11, -1.1D-11, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 77.774860 1 V py 19 -64.845276 1 V py
17 -41.331701 1 V pz 20 34.460576 1 V pz
81 -7.262969 1 V fxxy 86 -6.911199 1 V fyyy
88 -6.902958 1 V fyzz 22 -3.906286 1 V py
82 3.859771 1 V fxxz 87 3.730060 1 V fyyz
Vector 53 Occ=0.000000D+00 E= 2.408777D-01
MO Center= -6.7D-01, -8.4D-12, 2.5D-12, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 19.701775 1 V s 8 10.289009 1 V s
51 -6.616402 1 V dyy 53 -6.625841 1 V dzz
48 -6.253241 1 V dxx 57 -5.857828 1 V dyy
59 -5.855717 1 V dzz 54 -5.733371 1 V dxx
33 -3.149473 1 V dyy 35 -3.136290 1 V dzz
Vector 54 Occ=0.000000D+00 E= 2.746238D-01
MO Center= -2.0D-01, -2.3D-12, 3.0D-12, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 12.240171 1 V pz 20 -10.166595 1 V pz
16 6.498227 1 V py 19 -5.397371 1 V py
82 1.953715 1 V fxxz 87 -1.639446 1 V fyyz
89 -1.633635 1 V fzzz 50 1.216580 1 V dxz
81 1.037502 1 V fxxy 86 -0.881728 1 V fyyy
Vector 55 Occ=0.000000D+00 E= 2.785247D-01
MO Center= -2.1D-01, 3.6D-12, -4.2D-12, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.187955 1 V py 19 -10.150243 1 V py
17 -6.472525 1 V pz 20 5.390388 1 V pz
81 1.977368 1 V fxxy 86 -1.629369 1 V fyyy
88 -1.612485 1 V fyzz 49 1.265451 1 V dxy
82 -1.049865 1 V fxxz 87 0.982905 1 V fyyz
Vector 56 Occ=0.000000D+00 E= 3.073569D-01
MO Center= -1.2D+00, 6.6D-12, -6.7D-12, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 6.259547 2 N s 4 -4.718603 1 V s
48 -4.284157 1 V dxx 129 3.382781 2 N s
7 2.946308 1 V s 24 -2.525409 1 V px
5 2.426041 1 V s 8 2.397729 1 V s
18 -2.317146 1 V px 80 -2.030840 1 V fxxx
Vector 57 Occ=0.000000D+00 E= 3.547745D-01
MO Center= -4.8D-01, 2.4D-11, -4.4D-12, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.949089 1 V dyz 34 3.111404 1 V dyz
39 2.925140 1 V dyy 41 -2.925079 1 V dzz
33 2.304659 1 V dyy 35 -2.304574 1 V dzz
109 -1.617705 1 V gxxyz 118 -1.620167 1 V gyzzz
116 -1.609961 1 V gyyyz 52 -1.516739 1 V dyz
Vector 58 Occ=0.000000D+00 E= 3.609153D-01
MO Center= -4.8D-01, -3.8D-11, 1.2D-11, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 5.857945 1 V dyz 34 4.607659 1 V dyz
116 -2.420485 1 V gyyyz 109 -2.397487 1 V gxxyz
118 -2.389348 1 V gyzzz 52 -2.229466 1 V dyz
39 -2.007895 1 V dyy 41 1.946184 1 V dzz
33 -1.634987 1 V dyy 46 1.507883 1 V dyz
Vector 59 Occ=0.000000D+00 E= 3.676367D-01
MO Center= -5.4D-01, -1.1D-11, 1.4D-11, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 6.417221 1 V dxz 32 5.021117 1 V dxz
37 3.403691 1 V dxy 50 -2.777906 1 V dxz
31 2.663190 1 V dxy 107 -2.651971 1 V gxxxz
112 -2.634403 1 V gxyyz 114 -2.632220 1 V gxzzz
17 -1.670801 1 V pz 44 1.662743 1 V dxz
Vector 60 Occ=0.000000D+00 E= 3.736097D-01
MO Center= -5.3D-01, 1.8D-11, -1.4D-11, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 6.482152 1 V dxy 31 5.073423 1 V dxy
38 -3.438172 1 V dxz 49 -2.743961 1 V dxy
32 -2.690981 1 V dxz 106 -2.687523 1 V gxxxy
111 -2.685495 1 V gxyyy 113 -2.682027 1 V gxyzz
16 -1.855139 1 V py 43 1.680045 1 V dxy
Vector 61 Occ=0.000000D+00 E= 5.035919D-01
MO Center= 4.4D-01, -4.4D-12, 3.3D-12, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 6.700934 1 V s 129 -4.404937 2 N s
7 4.169830 1 V s 83 3.884097 1 V fxyy
85 3.900354 1 V fxzz 51 -3.793418 1 V dyy
53 -3.769059 1 V dzz 80 3.686492 1 V fxxx
5 -3.565014 1 V s 18 -3.143753 1 V px
Vector 62 Occ=0.000000D+00 E= 5.392155D-01
MO Center= 7.5D-01, 8.4D-13, -8.1D-13, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 9.493657 1 V s 133 -9.431131 2 N s
80 5.255392 1 V fxxx 5 -4.757804 1 V s
7 4.506291 1 V s 30 3.472580 1 V dxx
53 -3.216352 1 V dzz 51 -3.193299 1 V dyy
134 3.179561 2 N px 36 3.101143 1 V dxx
Vector 63 Occ=0.000000D+00 E= 5.952343D-01
MO Center= -1.1D+00, 9.5D-12, -3.6D-11, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 21.683062 1 V s 4 14.808354 1 V s
48 -13.995932 1 V dxx 51 -12.576041 1 V dyy
53 -12.581726 1 V dzz 5 -8.576340 1 V s
8 7.372799 1 V s 57 -4.744955 1 V dyy
59 -4.743343 1 V dzz 54 -4.594723 1 V dxx
Vector 64 Occ=0.000000D+00 E= 6.269718D-01
MO Center= -4.5D-01, 1.1D-11, 2.5D-11, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 77.263356 1 V pz 20 -57.596437 1 V pz
16 41.036571 1 V py 19 -30.590927 1 V py
82 -11.357083 1 V fxxz 87 -11.252053 1 V fyyz
89 -11.253700 1 V fzzz 81 -6.032046 1 V fxxy
86 -5.973097 1 V fyyy 88 -5.988447 1 V fyzz
Vector 65 Occ=0.000000D+00 E= 6.340735D-01
MO Center= -4.4D-01, -1.6D-11, 7.2D-12, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 76.201789 1 V py 19 -56.626325 1 V py
17 -40.472849 1 V pz 20 30.075819 1 V pz
81 -11.322620 1 V fxxy 86 -11.189430 1 V fyyy
88 -11.191841 1 V fyzz 82 6.013753 1 V fxxz
87 5.926204 1 V fyyz 89 5.949012 1 V fzzz
Vector 66 Occ=0.000000D+00 E= 6.456433D-01
MO Center= 1.4D+00, -1.1D-11, -6.3D-13, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 9.624403 2 N s 133 -6.933898 2 N s
7 3.699637 1 V s 36 -3.016861 1 V dxx
125 -2.937259 2 N s 30 -2.546799 1 V dxx
24 2.146287 1 V px 83 2.041382 1 V fxyy
85 2.050203 1 V fxzz 143 -1.684713 2 N dxx
Vector 67 Occ=0.000000D+00 E= 6.600773D-01
MO Center= 1.7D+00, 2.2D-12, 5.1D-12, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 12.100543 1 V pz 20 -8.899838 1 V pz
16 6.418938 1 V py 19 -4.721062 1 V py
87 -1.850310 1 V fyyz 89 -1.850457 1 V fzzz
132 -1.823740 2 N pz 136 1.182175 2 N pz
82 -1.104766 1 V fxxz 86 -0.981254 1 V fyyy
Vector 68 Occ=0.000000D+00 E= 6.624888D-01
MO Center= 1.7D+00, 9.4D-12, -4.9D-12, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.546837 1 V py 19 -9.951990 1 V py
17 -7.189528 1 V pz 20 5.281693 1 V pz
86 -2.074292 1 V fyyy 88 -2.074507 1 V fyzz
131 -1.814361 2 N py 81 -1.337726 1 V fxxy
135 1.175161 2 N py 87 1.099365 1 V fyyz
Vector 69 Occ=0.000000D+00 E= 7.629960D-01
MO Center= 7.3D-01, 1.8D-12, 1.4D-13, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 12.948356 1 V s 129 -11.806508 2 N s
133 -8.127411 2 N s 5 -6.612966 1 V s
30 6.403101 1 V dxx 36 6.228973 1 V dxx
130 4.766658 2 N px 80 4.339813 1 V fxxx
18 3.831263 1 V px 51 -3.735935 1 V dyy
Vector 70 Occ=0.000000D+00 E= 8.380963D-01
MO Center= 1.3D+00, 1.1D-12, -1.6D-13, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 0.930462 2 N dyz 109 0.792783 1 V gxxyz
146 0.690039 2 N dyy 148 -0.690105 2 N dzz
84 -0.680640 1 V fxyz 108 0.587948 1 V gxxyy
110 -0.587961 1 V gxxzz 83 -0.504759 1 V fxyy
85 0.504824 1 V fxzz 116 -0.166377 1 V gyyyz
Vector 71 Occ=0.000000D+00 E= 8.386543D-01
MO Center= 1.3D+00, 2.3D-14, 2.2D-14, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.381141 2 N dyz 109 1.186636 1 V gxxyz
84 -1.013562 1 V fxyz 148 0.470181 2 N dzz
146 -0.460952 2 N dyy 110 0.423590 1 V gxxzz
108 -0.376402 1 V gxxyy 85 -0.348961 1 V fxzz
83 0.334358 1 V fxyy 118 -0.229577 1 V gyzzz
Vector 72 Occ=0.000000D+00 E= 9.452254D-01
MO Center= 4.9D-01, -5.3D-14, 6.1D-14, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 3.070885 1 V dxz 32 2.848990 1 V dxz
82 2.005978 1 V fxxz 107 -1.945337 1 V gxxxz
37 1.630358 1 V dxy 31 1.512550 1 V dxy
72 -1.353147 1 V fxxz 112 -1.336976 1 V gxyyz
114 -1.336481 1 V gxzzz 20 1.329295 1 V pz
Vector 73 Occ=0.000000D+00 E= 9.536532D-01
MO Center= 5.0D-01, -4.4D-13, 8.0D-14, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.110566 1 V dxy 31 2.888696 1 V dxy
106 -1.960280 1 V gxxxy 81 1.915432 1 V fxxy
38 -1.651506 1 V dxz 32 -1.533710 1 V dxz
111 -1.367799 1 V gxyyy 113 -1.366229 1 V gxyzz
71 -1.351248 1 V fxxy 144 1.182597 2 N dxy
Vector 74 Occ=0.000000D+00 E= 1.081986D+00
MO Center= -5.0D-01, 6.9D-12, -3.8D-12, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.674722 1 V fyzz 88 -1.273363 1 V fyzz
76 -0.870243 1 V fyyy 86 0.485615 1 V fyyy
77 -0.249326 1 V fyyz 113 -0.229687 1 V gxyzz
87 0.224132 1 V fyyz 17 -0.175055 1 V pz
38 -0.162846 1 V dxz 32 -0.159056 1 V dxz
Vector 75 Occ=0.000000D+00 E= 1.083185D+00
MO Center= -5.0D-01, 1.4D-12, -1.2D-12, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.624704 1 V fyyz 87 -1.414409 1 V fyyz
79 -0.915999 1 V fzzz 16 -0.388741 1 V py
112 -0.363601 1 V gxyyz 89 0.344000 1 V fzzz
78 0.336864 1 V fyzz 37 -0.311700 1 V dxy
31 -0.300978 1 V dxy 106 0.228657 1 V gxxxy
Vector 76 Occ=0.000000D+00 E= 1.098021D+00
MO Center= -6.6D-01, -2.9D-11, 4.9D-12, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 2.345138 1 V fxyz 73 1.742339 1 V fxyy
75 -1.743236 1 V fxzz 34 1.516436 1 V dyz
40 1.497630 1 V dyz 84 -1.145713 1 V fxyz
109 -1.143511 1 V gxxyz 33 1.124704 1 V dyy
35 -1.126925 1 V dzz 39 1.110747 1 V dyy
Vector 77 Occ=0.000000D+00 E= 1.099538D+00
MO Center= -6.4D-01, 3.7D-11, -1.5D-11, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.282318 1 V fxyz 34 1.861054 1 V dyz
40 1.835724 1 V dyz 84 -1.608260 1 V fxyz
85 -1.552907 1 V fxzz 133 -1.442772 2 N s
109 -1.424366 1 V gxxyz 18 1.381332 1 V px
48 1.342613 1 V dxx 129 -1.346350 2 N s
Vector 78 Occ=0.000000D+00 E= 1.121882D+00
MO Center= -5.7D-01, -4.5D-13, 4.4D-12, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 4.375469 1 V px 129 -4.055184 2 N s
133 -3.932396 2 N s 48 3.495359 1 V dxx
83 -3.362972 1 V fxyy 85 -2.974734 1 V fxzz
7 -2.525542 1 V s 36 2.303301 1 V dxx
15 2.116780 1 V px 30 2.099427 1 V dxx
Vector 79 Occ=0.000000D+00 E= 1.136220D+00
MO Center= -3.1D-01, 9.0D-11, -2.7D-11, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 5.169066 1 V dyz 40 5.107954 1 V dyz
33 3.829617 1 V dyy 35 -3.829875 1 V dzz
39 3.784278 1 V dyy 41 -3.784659 1 V dzz
109 -3.578388 1 V gxxyz 116 -3.591627 1 V gyyyz
118 -3.547053 1 V gyzzz 108 -2.651173 1 V gxxyy
Vector 80 Occ=0.000000D+00 E= 1.142436D+00
MO Center= -3.2D-01, -1.2D-10, 7.1D-12, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 7.619025 1 V dyz 40 7.520697 1 V dyz
109 -5.291092 1 V gxxyz 118 -5.317466 1 V gyzzz
116 -5.202436 1 V gyyyz 41 2.952454 1 V dzz
35 2.924066 1 V dzz 33 -2.218258 1 V dyy
46 2.149130 1 V dyz 39 -2.123506 1 V dyy
Vector 81 Occ=0.000000D+00 E= 1.150235D+00
MO Center= -6.7D-01, -4.3D-11, 6.3D-11, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 8.505670 1 V dxz 38 8.404677 1 V dxz
107 -5.977886 1 V gxxxz 112 -5.725610 1 V gxyyz
114 -5.737409 1 V gxzzz 31 4.510569 1 V dxy
37 4.457014 1 V dxy 106 -3.170043 1 V gxxxy
113 -3.122430 1 V gxyzz 111 -3.013876 1 V gxyyy
Vector 82 Occ=0.000000D+00 E= 1.157717D+00
MO Center= -6.9D-01, 6.2D-11, -4.0D-11, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 8.439517 1 V dxy 37 8.329697 1 V dxy
106 -5.977486 1 V gxxxy 111 -5.656521 1 V gxyyy
113 -5.672873 1 V gxyzz 32 -4.475340 1 V dxz
38 -4.417103 1 V dxz 107 3.169809 1 V gxxxz
114 3.040091 1 V gxzzz 112 2.886526 1 V gxyyz
Vector 83 Occ=0.000000D+00 E= 1.210376D+00
MO Center= -2.0D-01, -4.8D-12, 2.8D-12, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 11.433210 1 V dxx 30 10.756289 1 V dxx
129 -6.722295 2 N s 105 -5.242946 1 V gxxxx
18 4.450745 1 V px 7 -4.311777 1 V s
117 3.979458 1 V gyyzz 42 3.275602 1 V dxx
110 -2.906157 1 V gxxzz 133 -2.894595 2 N s
Vector 84 Occ=0.000000D+00 E= 1.245180D+00
MO Center= -1.5D-01, 2.9D-12, 1.9D-12, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.762917 1 V pz 20 -3.244451 1 V pz
16 1.997605 1 V py 72 -1.948835 1 V fxxz
19 -1.722490 1 V py 114 -1.577398 1 V gxzzz
112 -1.557229 1 V gxyyz 71 -1.034614 1 V fxxy
113 -0.976501 1 V gxyzz 111 -0.787469 1 V gxyyy
Vector 85 Occ=0.000000D+00 E= 1.255740D+00
MO Center= -1.4D-01, -1.5D-12, -2.1D-12, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.795120 1 V py 19 -3.208547 1 V py
17 -2.014984 1 V pz 71 -1.954879 1 V fxxy
113 -1.744379 1 V gxyzz 20 1.703416 1 V pz
111 -1.710801 1 V gxyyy 72 1.037875 1 V fxxz
114 0.991630 1 V gxzzz 31 0.793142 1 V dxy
Vector 86 Occ=0.000000D+00 E= 1.356589D+00
MO Center= -4.8D-01, 2.3D-13, 9.9D-13, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.260011 1 V gyyzz 118 -1.175418 1 V gyzzz
116 1.073615 1 V gyyyz 115 -0.745748 1 V gyyyy
119 -0.671389 1 V gzzzz 102 -0.308623 1 V gyyzz
109 -0.150302 1 V gxxyz 108 -0.109242 1 V gxxyy
110 0.109762 1 V gxxzz 101 -0.093945 1 V gyyyz
Vector 87 Occ=0.000000D+00 E= 1.357022D+00
MO Center= -4.8D-01, -3.3D-12, 1.9D-12, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 2.908148 1 V gyyyz 118 -2.767490 1 V gyzzz
117 -1.684899 1 V gyyzz 119 0.305776 1 V gzzzz
109 0.259730 1 V gxxyz 115 0.257728 1 V gyyyy
103 0.224987 1 V gyzzz 101 -0.189085 1 V gyyyz
34 -0.130801 1 V dyz 102 0.126145 1 V gyyzz
Vector 88 Occ=0.000000D+00 E= 1.368428D+00
MO Center= -4.5D-01, -2.9D-12, 1.9D-12, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 6.400017 1 V gxyzz 111 -2.186633 1 V gxyyy
112 -0.756858 1 V gxyyz 98 -0.487246 1 V gxyzz
96 0.154803 1 V gxyyy 114 0.152127 1 V gxzzz
78 0.118085 1 V fyzz 32 0.084172 1 V dxz
17 0.081525 1 V pz 38 0.075045 1 V dxz
Vector 89 Occ=0.000000D+00 E= 1.369170D+00
MO Center= -4.5D-01, 1.4D-12, -8.6D-13, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 6.494124 1 V gxyyz 114 -2.087305 1 V gxzzz
113 0.572293 1 V gxyzz 97 -0.473057 1 V gxyyz
111 -0.336140 1 V gxyyy 99 0.168260 1 V gxzzz
19 -0.121213 1 V py 16 0.120537 1 V py
31 0.115866 1 V dxy 77 0.104571 1 V fyyz
Vector 90 Occ=0.000000D+00 E= 1.410656D+00
MO Center= -8.6D-01, 9.3D-12, -5.2D-12, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 25.461014 1 V s 7 19.227947 1 V s
51 -15.708755 1 V dyy 53 -15.721475 1 V dzz
48 -15.164380 1 V dxx 39 -11.782036 1 V dyy
41 -11.711795 1 V dzz 6 -11.126479 1 V s
5 -10.232559 1 V s 36 -8.879722 1 V dxx
Vector 91 Occ=0.000000D+00 E= 1.447569D+00
MO Center= -2.6D-01, 1.8D-12, 1.2D-12, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.791878 1 V gxxyz 108 2.815876 1 V gxxyy
110 -2.816476 1 V gxxzz 118 -0.732192 1 V gyzzz
116 -0.681218 1 V gyyyz 115 -0.540490 1 V gyyyy
119 0.509218 1 V gzzzz 147 -0.400994 2 N dyz
146 -0.297828 2 N dyy 148 0.297794 2 N dzz
Vector 92 Occ=0.000000D+00 E= 1.450253D+00
MO Center= -2.7D-01, -5.7D-12, 3.2D-12, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.612820 1 V gxxyz 110 2.034216 1 V gxxzz
108 -1.744490 1 V gxxyy 116 -1.143797 1 V gyyyz
118 -0.982358 1 V gyzzz 147 -0.593101 2 N dyz
83 -0.482079 1 V fxyy 18 0.477619 1 V px
80 -0.468237 1 V fxxx 94 -0.416477 1 V gxxyz
Vector 93 Occ=0.000000D+00 E= 1.498600D+00
MO Center= -3.5D-01, -7.7D-12, 3.0D-11, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 12.623074 1 V px 80 -10.965604 1 V fxxx
83 -9.552974 1 V fxyy 85 -9.574335 1 V fxzz
15 7.102918 1 V px 4 -5.794317 1 V s
12 5.489774 1 V px 73 -4.750510 1 V fxyy
75 -4.729517 1 V fxzz 70 -4.186333 1 V fxxx
Vector 94 Occ=0.000000D+00 E= 1.505245D+00
MO Center= -4.9D-01, -1.0D-11, -1.9D-11, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 15.915541 1 V pz 82 -9.126150 1 V fxxz
87 -9.103176 1 V fyyz 89 -9.104153 1 V fzzz
19 8.452984 1 V py 14 5.323212 1 V pz
81 -4.847029 1 V fxxy 86 -4.832884 1 V fyyy
88 -4.842262 1 V fyzz 72 -4.281135 1 V fxxz
Vector 95 Occ=0.000000D+00 E= 1.516935D+00
MO Center= -4.9D-01, 9.0D-12, -4.8D-12, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 16.106676 1 V py 81 -9.092166 1 V fxxy
86 -9.060381 1 V fyyy 88 -9.062222 1 V fyzz
20 -8.554496 1 V pz 13 5.319127 1 V py
82 4.828991 1 V fxxz 87 4.799509 1 V fyyz
89 4.816621 1 V fzzz 71 -4.286997 1 V fxxy
Vector 96 Occ=0.000000D+00 E= 1.696063D+00
MO Center= 4.9D-01, 6.6D-13, -6.3D-13, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 7.271281 2 N s 108 -2.695232 1 V gxxyy
110 -2.651029 1 V gxxzz 130 -2.362457 2 N px
125 -2.318879 2 N s 83 -2.138707 1 V fxyy
85 -2.138798 1 V fxzz 18 2.093446 1 V px
146 -2.052552 2 N dyy 148 -2.055319 2 N dzz
Vector 97 Occ=0.000000D+00 E= 1.782224D+00
MO Center= 1.4D-01, 2.2D-13, -3.2D-13, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 6.537193 1 V pz 17 -5.070517 1 V pz
19 3.470800 1 V py 112 -3.482292 1 V gxyyz
114 -3.476588 1 V gxzzz 38 2.722974 1 V dxz
16 -2.692118 1 V py 32 2.372887 1 V dxz
107 2.083238 1 V gxxxz 111 -1.859891 1 V gxyyy
Vector 98 Occ=0.000000D+00 E= 1.791588D+00
MO Center= 1.4D-01, 1.0D-13, -3.2D-13, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 6.576440 1 V py 16 -5.065987 1 V py
20 -3.491654 1 V pz 111 -3.490716 1 V gxyyy
113 -3.480909 1 V gxyzz 37 2.726312 1 V dxy
17 2.689683 1 V pz 31 2.379421 1 V dxy
106 2.076746 1 V gxxxy 112 1.921616 1 V gxyyz
Vector 99 Occ=0.000000D+00 E= 1.966471D+00
MO Center= 6.7D-01, -1.6D-13, 8.7D-14, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 16.700249 2 N s 36 -9.367181 1 V dxx
30 -8.780733 1 V dxx 18 -8.309041 1 V px
15 -4.944773 1 V px 83 4.941857 1 V fxyy
85 4.943441 1 V fxzz 4 -4.745610 1 V s
108 4.355642 1 V gxxyy 110 4.332215 1 V gxxzz
Vector 100 Occ=0.000000D+00 E= 2.066302D+00
MO Center= 1.5D+00, -3.6D-14, 3.6D-14, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 8.924616 2 N s 18 -7.411924 1 V px
36 -6.042690 1 V dxx 30 -5.631643 1 V dxx
130 -3.820175 2 N px 83 3.751125 1 V fxyy
85 3.754272 1 V fxzz 15 -3.494567 1 V px
4 -3.353186 1 V s 48 -3.267937 1 V dxx
Vector 101 Occ=0.000000D+00 E= 2.687372D+00
MO Center= -5.1D-01, 1.2D-13, -1.2D-12, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 36.417950 1 V s 5 -23.859283 1 V s
51 -18.404257 1 V dyy 53 -18.398939 1 V dzz
48 -17.774417 1 V dxx 7 17.154623 1 V s
39 -12.695641 1 V dyy 41 -12.733779 1 V dzz
36 -11.108866 1 V dxx 33 -8.207776 1 V dyy
Vector 102 Occ=0.000000D+00 E= 3.144886D+00
MO Center= -4.8D-01, -2.0D-13, -7.5D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 2.637203 1 V dyz 34 2.574095 1 V dyz
116 -2.524287 1 V gyyyz 118 -2.521810 1 V gyzzz
109 -2.501789 1 V gxxyz 39 1.958633 1 V dyy
41 -1.958635 1 V dzz 33 1.911402 1 V dyy
35 -1.912156 1 V dzz 115 -1.872930 1 V gyyyy
Vector 103 Occ=0.000000D+00 E= 3.151785D+00
MO Center= -4.7D-01, -2.9D-12, 5.2D-12, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.803409 1 V dyz 34 3.711361 1 V dyz
116 -3.637056 1 V gyyyz 118 -3.642775 1 V gyzzz
109 -3.608253 1 V gxxyz 108 1.577681 1 V gxxyy
35 1.524994 1 V dzz 41 1.519987 1 V dzz
119 -1.460048 1 V gzzzz 39 -1.040193 1 V dyy
Vector 104 Occ=0.000000D+00 E= 3.168642D+00
MO Center= -4.7D-01, 3.9D-13, -2.3D-12, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 4.011743 1 V dxz 107 -3.990850 1 V gxxxz
32 3.917792 1 V dxz 112 -3.857774 1 V gxyyz
114 -3.858699 1 V gxzzz 37 2.127713 1 V dxy
106 -2.116623 1 V gxxxy 31 2.077879 1 V dxy
111 -2.044271 1 V gxyyy 113 -2.052871 1 V gxyzz
Vector 105 Occ=0.000000D+00 E= 3.184106D+00
MO Center= -4.7D-01, -6.0D-13, 7.2D-13, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.993213 1 V dxy 106 -3.980442 1 V gxxxy
31 3.904989 1 V dxy 111 -3.847091 1 V gxyyy
113 -3.848688 1 V gxyzz 38 -2.117883 1 V dxz
107 2.111119 1 V gxxxz 32 -2.071096 1 V dxz
114 2.044312 1 V gxzzz 112 2.029441 1 V gxyyz
Vector 106 Occ=0.000000D+00 E= 3.196889D+00
MO Center= -3.5D-01, 7.1D-12, -6.4D-12, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 -2.550674 1 V gyyzz 105 2.534842 1 V gxxxx
39 1.960836 1 V dyy 33 1.859134 1 V dyy
36 -1.812313 1 V dxx 30 -1.761874 1 V dxx
115 -1.566782 1 V gyyyy 133 -1.550913 2 N s
41 1.352983 1 V dzz 48 1.333294 1 V dxx
Vector 107 Occ=0.000000D+00 E= 3.327827D+00
MO Center= -4.6D-01, -3.9D-12, 3.5D-12, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 7.440872 1 V px 70 -7.179167 1 V fxxx
73 -7.151122 1 V fxyy 75 -7.152645 1 V fxzz
12 6.245961 1 V px 80 -4.998445 1 V fxxx
15 4.957452 1 V px 83 -4.637299 1 V fxyy
85 -4.636214 1 V fxzz 21 3.706082 1 V px
Vector 108 Occ=0.000000D+00 E= 3.369303D+00
MO Center= -4.7D-01, -6.4D-13, 1.1D-12, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 24.892873 1 V pz 16 13.216911 1 V py
20 -9.152157 1 V pz 14 6.680457 1 V pz
72 -6.512221 1 V fxxz 77 -6.526921 1 V fyyz
79 -6.527065 1 V fzzz 82 -6.172012 1 V fxxz
87 -6.177825 1 V fyyz 89 -6.177728 1 V fzzz
Vector 109 Occ=0.000000D+00 E= 3.385688D+00
MO Center= -4.7D-01, 1.1D-12, -7.2D-13, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 24.916293 1 V py 17 -13.229332 1 V pz
19 -9.217572 1 V py 13 6.671203 1 V py
71 -6.501588 1 V fxxy 76 -6.518292 1 V fyyy
78 -6.518562 1 V fyzz 81 -6.153301 1 V fxxy
86 -6.157062 1 V fyyy 88 -6.156946 1 V fyzz
Vector 110 Occ=0.000000D+00 E= 3.590654D+00
MO Center= 1.5D+00, 2.3D-14, 9.3D-14, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.438353 2 N pz 124 -1.137065 2 N pz
132 -0.968661 2 N pz 38 0.834441 1 V dxz
107 -0.798246 1 V gxxxz 32 0.776696 1 V dxz
127 0.763597 2 N py 20 -0.706283 1 V pz
17 0.602688 1 V pz 123 -0.603648 2 N py
Vector 111 Occ=0.000000D+00 E= 3.595347D+00
MO Center= 1.5D+00, 2.2D-14, -3.3D-14, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.437968 2 N py 123 -1.136684 2 N py
131 -0.967033 2 N py 37 0.843341 1 V dxy
106 -0.811773 1 V gxxxy 31 0.786401 1 V dxy
128 -0.763393 2 N pz 19 -0.718389 1 V py
16 0.625882 1 V py 124 0.603447 2 N pz
Vector 112 Occ=0.000000D+00 E= 3.999964D+00
MO Center= 7.6D-01, 3.6D-13, -4.4D-13, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.913368 1 V s 4 -2.619707 1 V s
105 -1.992694 1 V gxxxx 126 -1.652247 2 N px
133 1.592646 2 N s 6 -1.393879 1 V s
21 1.307233 1 V px 70 -1.179586 1 V fxxx
18 -1.117994 1 V px 122 1.104160 2 N px
Vector 113 Occ=0.000000D+00 E= 4.490713D+00
MO Center= 1.5D+00, 8.0D-14, 4.2D-14, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.080474 2 N dyz 140 0.803545 2 N dyy
142 -0.803558 2 N dzz 94 0.578465 1 V gxxyz
147 -0.545942 2 N dyz 93 0.430172 1 V gxxyy
95 -0.430235 1 V gxxzz 146 -0.406014 2 N dyy
148 0.406024 2 N dzz 84 0.216501 1 V fxyz
Vector 114 Occ=0.000000D+00 E= 4.490822D+00
MO Center= 1.5D+00, -3.4D-14, 6.9D-14, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.607557 2 N dyz 94 0.851138 1 V gxxyz
147 -0.812476 2 N dyz 142 0.542907 2 N dzz
140 -0.537872 2 N dyy 84 0.321223 1 V fxyz
95 0.296236 1 V gxxzz 93 -0.275989 1 V gxxyy
148 -0.275412 2 N dzz 146 0.270825 2 N dyy
Vector 115 Occ=0.000000D+00 E= 4.539724D+00
MO Center= -4.8D-01, 3.0D-13, -3.8D-13, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.559648 1 V fyzz 78 -1.174184 1 V fyzz
66 -0.793698 1 V fyyy 88 0.438524 1 V fyzz
76 0.373659 1 V fyyy 67 0.223166 1 V fyyz
62 -0.194494 1 V fxxz 61 -0.171344 1 V fxxy
98 -0.159143 1 V gxyzz 86 -0.123173 1 V fyyy
Vector 116 Occ=0.000000D+00 E= 4.539760D+00
MO Center= -4.8D-01, 7.4D-13, -6.0D-13, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.452198 1 V fyyz 77 -1.141687 1 V fyyz
69 -0.886026 1 V fzzz 79 0.399428 1 V fzzz
87 0.398765 1 V fyyz 61 -0.278485 1 V fxxy
62 0.196623 1 V fxxz 89 -0.160564 1 V fzzz
71 0.143584 1 V fxxy 66 0.131780 1 V fyyy
Vector 117 Occ=0.000000D+00 E= 4.564875D+00
MO Center= -1.3D-01, 8.6D-12, -4.6D-12, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.053266 1 V fxxz 61 1.091054 1 V fxxy
72 -0.915503 1 V fxxz 139 -0.750229 2 N dxz
82 0.641017 1 V fxxz 67 -0.537447 1 V fyyz
69 -0.501324 1 V fzzz 71 -0.486453 1 V fxxy
138 -0.398639 2 N dxy 145 0.374794 2 N dxz
Vector 118 Occ=0.000000D+00 E= 4.567518D+00
MO Center= -4.9D-01, -6.9D-12, 6.5D-12, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.301575 1 V fxyz 63 1.720519 1 V fxyy
65 -1.720929 1 V fxzz 74 -1.056057 1 V fxyz
73 -0.789387 1 V fxyy 75 0.789682 1 V fxzz
84 0.378860 1 V fxyz 83 0.283692 1 V fxyy
85 -0.282799 1 V fxzz 94 -0.118993 1 V gxxyz
Vector 119 Occ=0.000000D+00 E= 4.573636D+00
MO Center= -4.9D-01, -1.4D-11, 8.1D-12, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.440032 1 V fxyz 74 -1.576814 1 V fxyz
65 1.183511 1 V fxzz 63 -1.117088 1 V fxyy
84 0.566277 1 V fxyz 75 -0.544703 1 V fxzz
73 0.509822 1 V fxyy 83 -0.257486 1 V fxyy
94 -0.178819 1 V gxxyz 85 0.121222 1 V fxzz
Vector 120 Occ=0.000000D+00 E= 4.584132D+00
MO Center= -8.0D-02, 1.2D-11, -9.6D-12, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.004999 1 V fxxy 62 -1.065667 1 V fxxz
71 -0.886343 1 V fxxy 138 -0.803927 2 N dxy
81 0.649058 1 V fxxy 67 0.628597 1 V fyyz
66 -0.512609 1 V fyyy 72 0.471101 1 V fxxz
68 -0.460983 1 V fyzz 139 0.427309 2 N dxz
Vector 121 Occ=0.000000D+00 E= 4.767348D+00
MO Center= 1.1D+00, 1.4D-13, -2.8D-14, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.840562 1 V pz 20 -2.781239 1 V pz
139 1.591437 2 N dxz 16 1.509306 1 V py
19 -1.477793 1 V py 145 -1.186977 2 N dxz
38 -1.041156 1 V dxz 62 0.961270 1 V fxxz
138 0.845622 2 N dxy 32 -0.832359 1 V dxz
Vector 122 Occ=0.000000D+00 E= 4.775533D+00
MO Center= 1.1D+00, 6.4D-13, -8.1D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.858375 1 V py 19 -2.795114 1 V py
138 1.565881 2 N dxy 17 -1.518810 1 V pz
20 1.485189 1 V pz 144 -1.175961 2 N dxy
37 -1.034656 1 V dxy 61 1.033245 1 V fxxy
139 -0.832012 2 N dxz 31 -0.827231 1 V dxy
Vector 123 Occ=0.000000D+00 E= 4.849162D+00
MO Center= -4.8D-01, -9.0D-13, 8.3D-13, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 4.508339 1 V gyyzz 117 -1.765345 1 V gyyzz
101 1.457601 1 V gyyyz 103 -1.432387 1 V gyzzz
104 -0.755649 1 V gzzzz 100 -0.733042 1 V gyyyy
116 -0.581527 1 V gyyyz 118 0.584131 1 V gyzzz
4 0.345900 1 V s 115 0.327572 1 V gyyyy
Vector 124 Occ=0.000000D+00 E= 4.849388D+00
MO Center= -4.8D-01, -1.2D-12, 9.5D-13, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -3.024835 1 V gyzzz 101 2.969549 1 V gyyyz
102 -2.134576 1 V gyyzz 116 -1.209290 1 V gyyyz
118 1.208705 1 V gyzzz 117 0.869029 1 V gyyzz
100 0.385604 1 V gyyyy 104 0.369034 1 V gzzzz
94 0.158540 1 V gxxyz 115 -0.148181 1 V gyyyy
Vector 125 Occ=0.000000D+00 E= 4.871163D+00
MO Center= -4.7D-01, -8.9D-13, 2.2D-13, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 7.049080 1 V gxyzz 113 -2.841633 1 V gxyzz
96 -2.302385 1 V gxyyy 111 0.917048 1 V gxyyy
97 -0.711512 1 V gxyyz 99 0.327900 1 V gxzzz
112 0.269876 1 V gxyyz 114 -0.147902 1 V gxzzz
92 -0.093875 1 V gxxxz 20 0.077316 1 V pz
Vector 126 Occ=0.000000D+00 E= 4.871213D+00
MO Center= -4.7D-01, -1.1D-13, 1.8D-13, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.951505 1 V gxyyz 112 -2.779324 1 V gxyyz
99 -2.392438 1 V gxzzz 114 0.976695 1 V gxzzz
98 0.886159 1 V gxyzz 113 -0.384666 1 V gxyzz
96 -0.152486 1 V gxyyy 91 -0.147546 1 V gxxxy
19 0.127838 1 V py 16 -0.120043 1 V py
Vector 127 Occ=0.000000D+00 E= 4.882556D+00
MO Center= 6.7D-02, 2.2D-12, -1.2D-12, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 3.971526 2 N s 4 -3.023075 1 V s
95 -2.932711 1 V gxxzz 36 -2.739156 1 V dxx
30 -2.651819 1 V dxx 110 1.802017 1 V gxxzz
93 -1.743766 1 V gxxyy 94 -1.750259 1 V gxxyz
5 1.702683 1 V s 18 -1.656708 1 V px
Vector 128 Occ=0.000000D+00 E= 4.903768D+00
MO Center= -4.2D-01, 8.2D-13, 4.7D-13, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.192234 1 V gxxyz 93 3.110030 1 V gxxyy
95 -3.104989 1 V gxxzz 109 -1.797924 1 V gxxyz
108 -1.332783 1 V gxxyy 110 1.332687 1 V gxxzz
103 -0.727667 1 V gyzzz 101 -0.678231 1 V gyyyz
100 -0.536270 1 V gyyyy 104 0.505873 1 V gzzzz
Vector 129 Occ=0.000000D+00 E= 4.909962D+00
MO Center= -3.7D-01, -2.8D-12, 1.3D-12, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 5.963056 1 V gxxyz 93 -2.590812 1 V gxxyy
109 -2.553288 1 V gxxyz 95 1.428968 1 V gxxzz
108 1.361403 1 V gxxyy 129 1.162333 2 N s
101 -1.095483 1 V gyyyz 103 -0.904142 1 V gyzzz
36 -0.796965 1 V dxx 30 -0.774097 1 V dxx
Vector 130 Occ=0.000000D+00 E= 4.996198D+00
MO Center= -3.8D-01, 5.2D-13, 3.0D-13, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 3.220648 1 V gxxxz 97 -2.314843 1 V gxyyz
99 -2.284662 1 V gxzzz 20 -1.735687 1 V pz
91 1.712294 1 V gxxxy 112 1.633931 1 V gxyyz
114 1.621867 1 V gxzzz 17 1.540583 1 V pz
107 -1.485885 1 V gxxxz 96 -1.290504 1 V gxyyy
Vector 131 Occ=0.000000D+00 E= 5.013302D+00
MO Center= -3.9D-01, -7.7D-13, -1.5D-13, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 3.221076 1 V gxxxy 96 -2.303940 1 V gxyyy
98 -2.255426 1 V gxyzz 19 -1.718747 1 V py
92 -1.712533 1 V gxxxz 111 1.627848 1 V gxyyy
113 1.608456 1 V gxyzz 97 1.561804 1 V gxyyz
16 1.524891 1 V py 106 -1.477260 1 V gxxxy
Vector 132 Occ=0.000000D+00 E= 5.062225D+00
MO Center= -3.5D-01, 4.4D-13, -6.8D-13, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 45.818763 1 V s 5 -42.850874 1 V s
48 -17.293567 1 V dxx 51 -16.791996 1 V dyy
53 -16.790965 1 V dzz 6 13.996250 1 V s
7 11.409081 1 V s 108 10.127617 1 V gxxyy
110 10.140693 1 V gxxzz 117 9.198542 1 V gyyzz
Vector 133 Occ=0.000000D+00 E= 5.091335D+00
MO Center= 7.7D-01, 1.1D-13, -1.1D-13, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 18.605920 1 V s 5 -16.232618 1 V s
18 6.254450 1 V px 51 -5.756227 1 V dyy
53 -5.755723 1 V dzz 6 5.285745 1 V s
129 -4.949371 2 N s 48 -4.104079 1 V dxx
133 -3.889975 2 N s 117 3.743609 1 V gyyzz
Vector 134 Occ=0.000000D+00 E= 5.251066D+00
MO Center= 5.7D-02, 7.0D-14, -1.2D-13, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 16.727150 1 V s 5 -14.721356 1 V s
51 -5.724716 1 V dyy 53 -5.724065 1 V dzz
48 -4.895553 1 V dxx 6 4.569364 1 V s
93 4.561170 1 V gxxyy 95 4.479936 1 V gxxzz
7 3.847184 1 V s 117 3.574248 1 V gyyzz
Vector 135 Occ=0.000000D+00 E= 8.653909D+00
MO Center= -4.8D-01, 1.5D-13, 2.7D-13, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 19.472313 1 V pz 20 -11.282128 1 V pz
16 10.336798 1 V py 14 7.063045 1 V pz
19 -5.989074 1 V py 72 -3.959108 1 V fxxz
77 -3.968752 1 V fyyz 79 -3.968839 1 V fzzz
13 3.749390 1 V py 82 -3.062191 1 V fxxz
Vector 136 Occ=0.000000D+00 E= 8.671899D+00
MO Center= -4.5D-01, -2.3D-12, 1.1D-12, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 7.168119 1 V px 70 -4.427918 1 V fxxx
73 -4.417304 1 V fxyy 75 -4.418700 1 V fxzz
18 3.105572 1 V px 21 3.060518 1 V px
60 -2.764080 1 V fxxx 63 -2.777484 1 V fxyy
65 -2.774150 1 V fxzz 15 2.242204 1 V px
Vector 137 Occ=0.000000D+00 E= 8.674637D+00
MO Center= -4.8D-01, 2.5D-12, -1.4D-12, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 19.454023 1 V py 19 -11.275381 1 V py
17 -10.327106 1 V pz 13 7.058150 1 V py
20 5.985498 1 V pz 71 -3.953768 1 V fxxy
76 -3.964330 1 V fyyy 78 -3.964461 1 V fyzz
14 -3.746796 1 V pz 81 -3.057887 1 V fxxy
Vector 138 Occ=0.000000D+00 E= 9.999077D+00
MO Center= -4.8D-01, 9.4D-13, -4.6D-14, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 8.748347 1 V dyz 33 6.580998 1 V dyy
35 -6.584555 1 V dzz 94 -5.877391 1 V gxxyz
101 -5.870397 1 V gyyyz 103 -5.870712 1 V gyzzz
46 -5.821571 1 V dyz 93 -4.422939 1 V gxxyy
95 4.422083 1 V gxxzz 100 -4.416586 1 V gyyyy
Vector 139 Occ=0.000000D+00 E= 1.000453D+01
MO Center= -4.8D-01, -1.0D-12, 3.1D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 13.159414 1 V dyz 94 -8.840917 1 V gxxyz
101 -8.831304 1 V gyyyz 103 -8.830491 1 V gyzzz
46 -8.757306 1 V dyz 109 -6.478539 1 V gxxyz
116 -6.491164 1 V gyyyz 118 -6.491813 1 V gyzzz
35 4.591732 1 V dzz 33 -4.152358 1 V dyy
Vector 140 Occ=0.000000D+00 E= 1.004232D+01
MO Center= -4.8D-01, -4.9D-13, 6.3D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 14.092238 1 V dxz 92 -9.384202 1 V gxxxz
97 -9.413862 1 V gxyyz 99 -9.413748 1 V gxzzz
44 -9.295540 1 V dxz 31 7.478016 1 V dxy
107 -7.016646 1 V gxxxz 112 -6.940764 1 V gxyyz
114 -6.940863 1 V gxzzz 91 -4.979709 1 V gxxxy
Vector 141 Occ=0.000000D+00 E= 1.005829D+01
MO Center= -4.8D-01, 6.6D-13, -5.9D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 14.090734 1 V dxy 91 -9.383863 1 V gxxxy
96 -9.414043 1 V gxyyy 98 -9.413819 1 V gxyzz
43 -9.295237 1 V dxy 32 -7.477217 1 V dxz
106 -7.015351 1 V gxxxy 111 -6.938777 1 V gxyyy
113 -6.938923 1 V gxyzz 92 4.979524 1 V gxxxz
Vector 142 Occ=0.000000D+00 E= 1.021411D+01
MO Center= -5.1D-01, 1.1D-13, -1.0D-13, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 9.941149 1 V dxx 102 6.363140 1 V gyyzz
90 -6.194660 1 V gxxxx 42 -6.116629 1 V dxx
33 -5.257629 1 V dyy 105 -5.228530 1 V gxxxx
35 -4.999014 1 V dzz 117 4.871047 1 V gyyzz
100 3.268311 1 V gyyyy 95 -3.186994 1 V gxxzz
Vector 143 Occ=0.000000D+00 E= 1.185856D+01
MO Center= -4.6D-01, 5.6D-14, 2.8D-14, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 26.984635 1 V s 5 -20.958692 1 V s
4 18.726366 1 V s 30 15.042840 1 V dxx
33 14.966682 1 V dyy 35 14.925443 1 V dzz
36 9.917049 1 V dxx 39 9.810657 1 V dyy
41 9.806044 1 V dzz 93 -8.493825 1 V gxxyy
Vector 144 Occ=0.000000D+00 E= 1.247833D+01
MO Center= 1.5D+00, -5.5D-15, 5.5D-15, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.878603 2 N s 129 6.431382 2 N s
137 -3.202550 2 N dxx 140 -3.188158 2 N dyy
142 -3.187978 2 N dzz 30 -2.845736 1 V dxx
146 -2.512560 2 N dyy 148 -2.512656 2 N dzz
143 -2.475211 2 N dxx 6 -2.407877 1 V s
Vector 145 Occ=0.000000D+00 E= 4.932934D+01
MO Center= 1.6D+00, 6.0D-15, 9.1D-15, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 6.754822 2 N s 125 5.134824 2 N s
121 -4.327228 2 N s 6 4.130625 1 V s
4 3.436290 1 V s 33 2.863261 1 V dyy
35 2.863336 1 V dzz 120 2.603364 2 N s
143 -2.584978 2 N dxx 146 -2.528091 2 N dyy
Vector 146 Occ=0.000000D+00 E= 5.069968D+01
MO Center= -4.6D-01, -5.6D-14, 3.9D-15, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 44.880652 1 V s 4 40.737210 1 V s
30 28.667428 1 V dxx 33 28.445524 1 V dyy
35 28.446127 1 V dzz 2 -22.218956 1 V s
3 -22.258895 1 V s 5 -14.700367 1 V s
93 -10.941720 1 V gxxyy 95 -10.942170 1 V gxxzz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.971530D+02
MO Center= -4.8D-01, 2.7D-17, -1.2D-17, r^2= 1.7D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.980971 1 V s 2 -0.201436 1 V s
Vector 2 Occ=1.000000D+00 E=-2.247794D+01
MO Center= -4.8D-01, 1.4D-14, -1.1D-14, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.956638 1 V s 1 0.212460 1 V s
4 -0.139005 1 V s 5 0.138682 1 V s
6 -0.116267 1 V s 3 -0.039872 1 V s
36 -0.037602 1 V dxx 30 -0.036590 1 V dxx
39 -0.035350 1 V dyy 41 -0.035203 1 V dzz
Vector 3 Occ=1.000000D+00 E=-1.900214D+01
MO Center= -4.8D-01, 1.5D-15, -1.5D-15, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.000694 1 V px
Vector 4 Occ=1.000000D+00 E=-1.897814D+01
MO Center= -4.8D-01, -1.2D-14, 5.3D-15, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.883188 1 V py 11 -0.469995 1 V pz
Vector 5 Occ=1.000000D+00 E=-1.897219D+01
MO Center= -4.8D-01, 9.4D-16, 3.7D-15, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.883148 1 V pz 10 0.469973 1 V py
Vector 6 Occ=1.000000D+00 E=-1.456531D+01
MO Center= 1.6D+00, -1.2D-15, 5.9D-16, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.559567 2 N s 121 0.459002 2 N s
129 0.036163 2 N s
Vector 7 Occ=1.000000D+00 E=-2.854984D+00
MO Center= -4.9D-01, 3.1D-13, -2.7D-13, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.704069 1 V s 4 -0.268891 1 V s
30 0.188342 1 V dxx 33 0.156992 1 V dyy
35 0.149383 1 V dzz 6 -0.139603 1 V s
5 -0.124964 1 V s 41 0.061884 1 V dzz
39 0.061051 1 V dyy 36 0.056974 1 V dxx
Vector 8 Occ=1.000000D+00 E=-1.928133D+00
MO Center= -4.8D-01, 4.3D-13, -3.4D-13, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.010647 1 V px 18 0.031687 1 V px
Vector 9 Occ=1.000000D+00 E=-1.880435D+00
MO Center= -4.8D-01, -3.2D-13, 7.2D-14, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.891331 1 V py 14 -0.473857 1 V pz
16 -0.135408 1 V py 19 0.118231 1 V py
17 0.071975 1 V pz 20 -0.062844 1 V pz
Vector 10 Occ=1.000000D+00 E=-1.845626D+00
MO Center= -4.8D-01, 9.3D-14, 4.2D-14, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.890232 1 V pz 13 0.473274 1 V py
17 -0.168095 1 V pz 20 0.145797 1 V pz
16 -0.089376 1 V py 19 0.077521 1 V py
Vector 11 Occ=1.000000D+00 E=-8.553261D-01
MO Center= 1.4D+00, -6.1D-13, 6.7D-13, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.576633 2 N s 129 0.383383 2 N s
121 -0.191613 2 N s 120 -0.124382 2 N s
30 0.088926 1 V dxx 12 -0.076027 1 V px
3 -0.055051 1 V s 18 0.046534 1 V px
126 -0.045702 2 N px 35 -0.044007 1 V dzz
Vector 12 Occ=1.000000D+00 E=-4.837849D-01
MO Center= -2.8D-01, -3.1D-14, -3.2D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.360507 1 V dxy 32 -0.722358 1 V dxz
127 0.100321 2 N py 49 0.093362 1 V dxy
131 0.093592 2 N py 123 0.068580 2 N py
106 0.063556 1 V gxxxy 128 -0.053250 2 N pz
43 0.051554 1 V dxy 50 -0.049553 1 V dxz
Vector 13 Occ=1.000000D+00 E=-4.775008D-01
MO Center= 1.1D+00, -2.6D-13, 4.9D-13, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.432762 1 V dxx 126 -0.341358 2 N px
130 -0.284386 2 N px 122 -0.237444 2 N px
33 -0.183692 1 V dyy 35 -0.182524 1 V dzz
129 -0.148552 2 N s 125 -0.144462 2 N s
4 0.126278 1 V s 133 -0.109920 2 N s
Vector 14 Occ=0.000000D+00 E=-3.625707D-01
MO Center= 3.3D-01, -5.2D-12, 6.8D-12, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.114904 1 V dxz 31 0.591850 1 V dxy
132 0.206551 2 N pz 128 0.202150 2 N pz
124 0.138982 2 N pz 50 0.130909 1 V dxz
131 0.109716 2 N py 127 0.107377 2 N py
38 0.088801 1 V dxz 123 0.073824 2 N py
Vector 15 Occ=0.000000D+00 E=-3.404670D-01
MO Center= -6.1D-01, 1.2D-11, -1.1D-11, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.564588 1 V s 33 0.443615 1 V dyy
30 -0.418267 1 V dxx 34 -0.290442 1 V dyz
35 0.247798 1 V dzz 3 -0.114276 1 V s
129 -0.096790 2 N s 6 -0.094980 1 V s
48 -0.073021 1 V dxx 7 0.069772 1 V s
Vector 16 Occ=0.000000D+00 E=-3.120562D-01
MO Center= 1.0D+00, -7.0D-11, 7.4D-11, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.485970 1 V dxy 131 -0.321296 2 N py
127 -0.303574 2 N py 32 -0.258160 1 V dxz
123 -0.208864 2 N py 132 0.170707 2 N pz
19 -0.161928 1 V py 128 0.161294 2 N pz
124 0.110973 2 N pz 135 -0.091937 2 N py
Vector 17 Occ=0.000000D+00 E=-3.038718D-01
MO Center= -5.1D-01, 5.0D-11, -7.9D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.338402 1 V dyz 35 0.515566 1 V dzz
33 -0.389377 1 V dyy 52 0.164126 1 V dyz
4 0.134674 1 V s 40 0.101761 1 V dyz
46 0.065468 1 V dyz 51 -0.058026 1 V dyy
30 -0.055499 1 V dxx 53 0.052943 1 V dzz
Vector 18 Occ=0.000000D+00 E=-3.004222D-01
MO Center= -4.9D-01, 8.6D-11, -8.8D-11, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.928639 1 V dyz 33 0.686979 1 V dyy
35 -0.686906 1 V dzz 52 0.119332 1 V dyz
51 0.088213 1 V dyy 53 -0.088341 1 V dzz
40 0.080085 1 V dyz 39 0.059364 1 V dyy
41 -0.059186 1 V dzz 46 0.047985 1 V dyz
Vector 19 Occ=0.000000D+00 E=-2.964422D-01
MO Center= -8.2D-01, 2.8D-11, -8.4D-12, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.645945 1 V dxx 4 0.311777 1 V s
35 -0.275469 1 V dzz 18 -0.265188 1 V px
33 -0.224912 1 V dyy 15 -0.221326 1 V px
130 0.211410 2 N px 126 0.203125 2 N px
122 0.141008 2 N px 7 0.133015 1 V s
Vector 20 Occ=0.000000D+00 E=-2.849284D-01
MO Center= 3.6D-01, -8.6D-11, 9.2D-11, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.923434 1 V dxz 31 0.490529 1 V dxy
132 -0.266618 2 N pz 128 -0.243514 2 N pz
17 -0.206439 1 V pz 124 -0.167736 2 N pz
131 -0.141671 2 N py 127 -0.129392 2 N py
16 -0.109712 1 V py 136 -0.098243 2 N pz
Vector 21 Occ=0.000000D+00 E=-1.891209D-01
MO Center= -5.7D-01, -2.1D-11, 1.7D-11, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.371455 1 V py 17 -0.728746 1 V pz
19 -0.655700 1 V py 20 0.348314 1 V pz
25 0.314764 1 V py 31 0.217700 1 V dxy
131 -0.194702 2 N py 26 -0.167236 1 V pz
127 -0.153031 2 N py 49 -0.132221 1 V dxy
Vector 22 Occ=0.000000D+00 E=-1.775030D-01
MO Center= -5.0D-01, 1.6D-11, -1.5D-11, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.559287 1 V pz 20 -0.879503 1 V pz
16 0.828491 1 V py 19 -0.467410 1 V py
32 0.357070 1 V dxz 26 0.354779 1 V pz
132 -0.198641 2 N pz 31 0.189639 1 V dxy
25 0.188525 1 V py 128 -0.157237 2 N pz
Vector 23 Occ=0.000000D+00 E=-1.278263D-01
MO Center= 2.1D-01, -2.8D-12, -5.3D-13, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.650046 1 V px 7 0.382787 1 V s
30 0.317953 1 V dxx 129 -0.319472 2 N s
125 -0.161330 2 N s 33 -0.156405 1 V dyy
35 -0.155818 1 V dzz 27 0.148760 1 V px
48 -0.143594 1 V dxx 8 0.135857 1 V s
Vector 24 Occ=0.000000D+00 E=-1.018459D-01
MO Center= -2.5D+00, 3.1D-11, -2.9D-11, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.935119 1 V s 4 -0.660214 1 V s
27 -0.272237 1 V px 24 -0.235007 1 V px
7 0.211181 1 V s 30 -0.169714 1 V dxx
5 0.166793 1 V s 6 0.140956 1 V s
15 0.137041 1 V px 18 0.119623 1 V px
Vector 25 Occ=0.000000D+00 E=-7.436014D-02
MO Center= -4.9D-01, -1.7D-10, -6.7D-11, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.781134 1 V dyz 57 0.569283 1 V dyy
59 -0.570954 1 V dzz 52 0.277439 1 V dyz
34 -0.203235 1 V dyz 51 0.202715 1 V dyy
53 -0.202868 1 V dzz 33 -0.148926 1 V dyy
35 0.148209 1 V dzz
Vector 26 Occ=0.000000D+00 E=-7.349124D-02
MO Center= -4.8D-01, 8.0D-10, -4.0D-10, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.146874 1 V dyz 52 0.395716 1 V dyz
59 0.397031 1 V dzz 57 -0.388189 1 V dyy
34 -0.283292 1 V dyz 53 0.143878 1 V dzz
51 -0.127446 1 V dyy 35 -0.105604 1 V dzz
33 0.088663 1 V dyy 40 0.042629 1 V dyz
Vector 27 Occ=0.000000D+00 E=-7.245005D-02
MO Center= 5.0D-01, -8.1D-10, 6.0D-10, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.873107 1 V py 16 -0.733783 1 V py
29 -0.466593 1 V pz 17 0.394486 1 V pz
55 0.363377 1 V dxy 19 0.291760 1 V py
49 0.214041 1 V dxy 56 -0.195795 1 V dxz
20 -0.157820 1 V pz 50 -0.114589 1 V dxz
Vector 28 Occ=0.000000D+00 E=-7.017210D-02
MO Center= -1.7D+00, 6.3D-11, -5.8D-11, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.307196 1 V dxy 16 1.200007 1 V py
19 -0.803952 1 V py 56 -0.691893 1 V dxz
17 -0.622155 1 V pz 49 0.506535 1 V dxy
20 0.418120 1 V pz 28 -0.381579 1 V py
50 -0.269027 1 V dxz 135 -0.260869 2 N py
Vector 29 Occ=0.000000D+00 E=-6.948906D-02
MO Center= 2.5D-01, 1.3D-10, -7.6D-11, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -0.943883 1 V pz 17 0.868052 1 V pz
28 -0.500642 1 V py 16 0.448382 1 V py
20 -0.407885 1 V pz 56 -0.242791 1 V dxz
19 -0.207128 1 V py 55 -0.143250 1 V dxy
50 -0.123346 1 V dxz 26 0.097770 1 V pz
Vector 30 Occ=0.000000D+00 E=-6.666827D-02
MO Center= -1.4D+00, -5.9D-12, 5.2D-11, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.376887 1 V dxz 17 1.155554 1 V pz
20 -0.814602 1 V pz 55 0.727500 1 V dxy
16 0.611564 1 V py 50 0.455948 1 V dxz
19 -0.431813 1 V py 29 -0.285175 1 V pz
49 0.240400 1 V dxy 136 -0.240536 2 N pz
Vector 31 Occ=0.000000D+00 E=-6.465970D-02
MO Center= 1.5D+00, -2.4D-11, -2.7D-11, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.780511 1 V s 54 0.720940 1 V dxx
59 -0.589867 1 V dzz 57 -0.582959 1 V dyy
27 0.524266 1 V px 133 -0.381078 2 N s
48 0.229906 1 V dxx 30 -0.196090 1 V dxx
24 0.141767 1 V px 4 -0.137678 1 V s
Vector 32 Occ=0.000000D+00 E=-4.808237D-02
MO Center= -2.8D-02, 1.7D-13, -5.8D-13, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.422843 1 V s 7 -1.390180 1 V s
24 -1.370598 1 V px 27 1.221018 1 V px
54 -1.142281 1 V dxx 133 0.931342 2 N s
48 -0.231531 1 V dxx 59 -0.201344 1 V dzz
30 -0.194014 1 V dxx 57 -0.186160 1 V dyy
Vector 33 Occ=0.000000D+00 E=-3.763594D-02
MO Center= -3.0D+00, 1.3D-11, -1.7D-11, r^2= 4.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 8.506664 1 V s 57 -2.495899 1 V dyy
59 -2.495721 1 V dzz 54 -2.435850 1 V dxx
7 -2.014730 1 V s 24 1.105036 1 V px
133 -1.083324 2 N s 4 0.846758 1 V s
51 -0.760901 1 V dyy 53 -0.754749 1 V dzz
Vector 34 Occ=0.000000D+00 E= 2.254391D-03
MO Center= -3.4D-01, -1.9D-11, 7.7D-12, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 20.269345 1 V py 19 -15.849932 1 V py
17 -10.726485 1 V pz 20 8.387546 1 V pz
25 -2.958175 1 V py 86 -1.706960 1 V fyyy
88 -1.709395 1 V fyzz 81 -1.652696 1 V fxxy
26 1.566071 1 V pz 28 1.480028 1 V py
Vector 35 Occ=0.000000D+00 E= 6.015238D-03
MO Center= -3.4D-01, -3.1D-12, 1.8D-11, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 21.253927 1 V pz 20 -16.669446 1 V pz
16 11.260043 1 V py 19 -8.831443 1 V py
26 -2.982162 1 V pz 87 -1.774698 1 V fyyz
89 -1.776844 1 V fzzz 82 -1.721110 1 V fxxz
25 -1.579372 1 V py 29 1.464294 1 V pz
Vector 36 Occ=0.000000D+00 E= 2.107202D-02
MO Center= 4.1D-01, 6.6D-13, -1.3D-12, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 -3.368518 2 N s 24 3.120186 1 V px
8 -2.088960 1 V s 48 2.014556 1 V dxx
27 -1.141324 1 V px 4 1.063099 1 V s
7 1.045984 1 V s 57 0.936046 1 V dyy
59 0.855507 1 V dzz 134 0.630980 2 N px
Vector 37 Occ=0.000000D+00 E= 2.411836D-02
MO Center= -2.8D-01, 1.9D-11, -1.7D-11, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.063570 1 V py 49 2.539381 1 V dxy
19 -2.427354 1 V py 17 -1.626581 1 V pz
50 -1.348746 1 V dxz 20 1.288880 1 V pz
55 -1.192683 1 V dxy 31 -0.969095 1 V dxy
135 -0.728560 2 N py 56 0.633628 1 V dxz
Vector 38 Occ=0.000000D+00 E= 2.851822D-02
MO Center= -5.0D-01, -1.1D-11, 1.3D-11, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.345107 1 V dyz 58 -0.998532 1 V dyz
51 0.990956 1 V dyy 53 -0.986486 1 V dzz
59 0.736077 1 V dzz 57 -0.732187 1 V dyy
34 -0.702235 1 V dyz 33 -0.516081 1 V dyy
35 0.516115 1 V dzz 40 -0.405077 1 V dyz
Vector 39 Occ=0.000000D+00 E= 2.942474D-02
MO Center= -4.9D-01, -1.4D-11, 1.2D-11, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.970678 1 V dyz 58 -1.456984 1 V dyz
34 -1.026239 1 V dyz 53 0.767957 1 V dzz
40 -0.594075 1 V dyz 51 -0.572795 1 V dyy
57 0.507138 1 V dyy 59 -0.484313 1 V dzz
35 -0.382256 1 V dzz 109 0.329168 1 V gxxyz
Vector 40 Occ=0.000000D+00 E= 3.210102D-02
MO Center= -2.7D-01, 1.4D-11, -1.3D-11, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.796171 1 V pz 50 2.645642 1 V dxz
20 -2.231217 1 V pz 16 1.483615 1 V py
49 1.405349 1 V dxy 19 -1.183770 1 V py
32 -1.137629 1 V dxz 56 -1.118141 1 V dxz
136 -0.819785 2 N pz 38 -0.750524 1 V dxz
Vector 41 Occ=0.000000D+00 E= 4.027519D-02
MO Center= 4.4D-01, 2.8D-12, -5.0D-12, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 8.644584 1 V s 7 4.756308 1 V s
59 -3.810827 1 V dzz 57 -3.791674 1 V dyy
54 -3.553382 1 V dxx 4 -2.189484 1 V s
133 -1.529060 2 N s 51 -1.303467 1 V dyy
53 -1.276095 1 V dzz 30 -0.973986 1 V dxx
Vector 42 Occ=0.000000D+00 E= 5.948597D-02
MO Center= 3.7D-01, -6.9D-12, 7.8D-12, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 7.955173 1 V s 7 5.174012 1 V s
54 -4.122163 1 V dxx 57 -3.540875 1 V dyy
59 -3.539000 1 V dzz 133 -3.514136 2 N s
134 2.826350 2 N px 51 -1.566222 1 V dyy
53 -1.573028 1 V dzz 24 1.126616 1 V px
Vector 43 Occ=0.000000D+00 E= 6.623176D-02
MO Center= 1.3D+00, 4.5D-12, -2.1D-12, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.747825 1 V py 19 -2.336973 1 V py
135 -2.124675 2 N py 17 -1.456718 1 V pz
20 1.239132 1 V pz 25 1.191064 1 V py
55 1.152809 1 V dxy 136 1.130414 2 N pz
49 0.701473 1 V dxy 26 -0.634002 1 V pz
Vector 44 Occ=0.000000D+00 E= 6.773683D-02
MO Center= 1.2D+00, -5.8D-13, -2.7D-12, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.649887 1 V pz 20 -2.262535 1 V pz
136 -2.097338 2 N pz 16 1.415572 1 V py
19 -1.208396 1 V py 26 1.192084 1 V pz
56 1.189835 1 V dxz 135 -1.115972 2 N py
25 0.633968 1 V py 55 0.632947 1 V dxy
Vector 45 Occ=0.000000D+00 E= 7.853854D-02
MO Center= -1.4D-01, 1.9D-12, -1.6D-12, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 4.652748 2 N s 24 -2.878546 1 V px
7 -2.757573 1 V s 129 -2.667721 2 N s
57 0.906800 1 V dyy 59 0.903054 1 V dzz
4 0.698408 1 V s 54 -0.695691 1 V dxx
27 0.566872 1 V px 83 0.477199 1 V fxyy
Vector 46 Occ=0.000000D+00 E= 1.762445D-01
MO Center= -4.2D-01, 2.7D-12, 6.4D-13, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.163116 1 V fxyz 83 1.603306 1 V fxyy
85 -1.602821 1 V fxzz 40 -0.074834 1 V dyz
34 -0.056284 1 V dyz 39 -0.056162 1 V dyy
41 0.055645 1 V dzz 74 -0.050221 1 V fxyz
52 0.047821 1 V dyz 33 -0.042376 1 V dyy
Vector 47 Occ=0.000000D+00 E= 1.777740D-01
MO Center= -3.4D-01, -3.7D-12, -1.2D-13, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 3.259237 2 N s 84 3.087087 1 V fxyz
7 -1.831437 1 V s 83 -1.587347 1 V fxyy
4 -1.375679 1 V s 134 -1.082232 2 N px
24 -1.003213 1 V px 129 -0.740742 2 N s
53 0.621486 1 V dzz 51 0.583280 1 V dyy
Vector 48 Occ=0.000000D+00 E= 1.909514D-01
MO Center= 3.9D-01, 1.1D-11, -3.2D-12, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 11.762970 2 N s 7 -8.271605 1 V s
4 -5.302102 1 V s 134 -3.838152 2 N px
24 -3.475281 1 V px 51 2.948296 1 V dyy
53 2.935047 1 V dzz 8 -2.762826 1 V s
85 -2.278457 1 V fxzz 5 2.136173 1 V s
Vector 49 Occ=0.000000D+00 E= 2.009937D-01
MO Center= -4.8D-01, -1.8D-11, 1.1D-11, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 6.853965 1 V py 19 -5.735362 1 V py
17 -3.630616 1 V pz 20 3.037997 1 V pz
87 2.688677 1 V fyyz 86 -0.675062 1 V fyyy
81 -0.608090 1 V fxxy 89 -0.479600 1 V fzzz
22 -0.339611 1 V py 25 -0.334628 1 V py
Vector 50 Occ=0.000000D+00 E= 2.018236D-01
MO Center= -4.8D-01, 7.1D-13, 2.3D-12, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.491338 1 V pz 88 2.270941 1 V fyzz
20 -2.067657 1 V pz 16 1.279952 1 V py
19 -1.061888 1 V py 86 -0.909158 1 V fyyy
87 -0.477963 1 V fyyz 82 -0.217918 1 V fxxz
89 -0.136154 1 V fzzz 23 -0.123806 1 V pz
Vector 51 Occ=0.000000D+00 E= 2.241248D-01
MO Center= -5.2D-01, 1.7D-11, -8.4D-12, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 77.080988 1 V py 19 -64.281800 1 V py
17 -40.868458 1 V pz 20 34.082432 1 V pz
81 -7.337061 1 V fxxy 86 -6.820798 1 V fyyy
88 -6.849838 1 V fyzz 82 3.889805 1 V fxxz
22 -3.864098 1 V py 89 3.691037 1 V fzzz
Vector 52 Occ=0.000000D+00 E= 2.299750D-01
MO Center= -5.1D-01, 5.7D-14, -7.6D-12, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 78.091410 1 V pz 20 -65.101419 1 V pz
16 41.404923 1 V py 19 -34.517376 1 V py
82 -7.459128 1 V fxxz 87 -6.951641 1 V fyyz
89 -6.961572 1 V fzzz 81 -3.955262 1 V fxxy
23 -3.915427 1 V pz 88 -3.759558 1 V fyzz
Vector 53 Occ=0.000000D+00 E= 2.433264D-01
MO Center= -7.4D-01, -1.1D-11, 1.3D-11, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.240703 1 V s 8 10.465037 1 V s
51 -6.815666 1 V dyy 53 -6.809635 1 V dzz
48 -6.451195 1 V dxx 57 -5.978897 1 V dyy
59 -5.981099 1 V dzz 54 -5.850820 1 V dxx
33 -3.169502 1 V dyy 35 -3.167530 1 V dzz
Vector 54 Occ=0.000000D+00 E= 2.845339D-01
MO Center= -2.3D-01, 2.3D-12, -2.0D-12, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 16.672462 1 V py 19 -13.861661 1 V py
17 -8.845327 1 V pz 20 7.354322 1 V pz
86 -2.057326 1 V fyyy 88 -2.060819 1 V fyzz
81 1.563767 1 V fxxy 49 1.518233 1 V dxy
89 1.099436 1 V fzzz 87 1.069691 1 V fyyz
Vector 55 Occ=0.000000D+00 E= 2.918312D-01
MO Center= -2.4D-01, -1.1D-13, -1.3D-12, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 16.136107 1 V pz 20 -13.398065 1 V pz
16 8.571522 1 V py 19 -7.116844 1 V py
87 -2.021604 1 V fyyz 89 -2.023246 1 V fzzz
82 1.621762 1 V fxxz 50 1.473018 1 V dxz
88 -1.087541 1 V fyzz 86 -1.070167 1 V fyyy
Vector 56 Occ=0.000000D+00 E= 3.094107D-01
MO Center= -1.2D+00, -4.4D-12, 4.0D-12, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 6.282578 2 N s 4 -4.904274 1 V s
48 -4.003374 1 V dxx 129 3.514733 2 N s
24 -2.514488 1 V px 5 2.497284 1 V s
18 -2.416510 1 V px 7 2.191453 1 V s
8 2.073328 1 V s 80 -2.043803 1 V fxxx
Vector 57 Occ=0.000000D+00 E= 3.613869D-01
MO Center= -4.6D-01, 5.0D-12, -5.0D-12, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 6.433358 1 V dxy 31 5.064117 1 V dxy
38 -3.418494 1 V dxz 32 -2.690908 1 V dxz
49 -2.649161 1 V dxy 111 -2.634803 1 V gxyyy
113 -2.639558 1 V gxyzz 16 -2.616327 1 V py
106 -2.625394 1 V gxxxy 19 2.252577 1 V py
Vector 58 Occ=0.000000D+00 E= 3.790513D-01
MO Center= -4.7D-01, -2.7D-11, 2.8D-11, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 6.547362 1 V dxz 32 5.129118 1 V dxz
37 3.479174 1 V dxy 31 2.725554 1 V dxy
114 -2.720403 1 V gxzzz 107 -2.703675 1 V gxxxz
112 -2.715283 1 V gxyyz 50 -2.630859 1 V dxz
17 -2.214025 1 V pz 20 1.931665 1 V pz
Vector 59 Occ=0.000000D+00 E= 3.831983D-01
MO Center= -4.8D-01, -1.2D-11, -4.9D-12, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 6.009613 1 V dyz 34 4.693052 1 V dyz
118 -2.538450 1 V gyzzz 116 -2.509505 1 V gyyyz
109 -2.452686 1 V gxxyz 52 -2.187853 1 V dyz
39 -2.059061 1 V dyy 41 2.037616 1 V dzz
35 1.605841 1 V dzz 33 -1.593392 1 V dyy
Vector 60 Occ=0.000000D+00 E= 3.836138D-01
MO Center= -4.8D-01, 2.9D-11, -1.3D-11, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.112720 1 V dyz 34 3.212608 1 V dyz
39 3.016705 1 V dyy 41 -3.017127 1 V dzz
33 2.356627 1 V dyy 35 -2.356694 1 V dzz
116 -1.737763 1 V gyyyz 118 -1.728012 1 V gyzzz
109 -1.678667 1 V gxxyz 52 -1.491950 1 V dyz
Vector 61 Occ=0.000000D+00 E= 5.133451D-01
MO Center= 4.3D-01, 7.5D-13, 3.4D-13, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 7.692880 1 V s 80 4.461322 1 V fxxx
83 4.268193 1 V fxyy 85 4.244257 1 V fxzz
129 -4.154334 2 N s 7 4.111613 1 V s
5 -4.043920 1 V s 51 -3.870745 1 V dyy
53 -3.872483 1 V dzz 18 -3.257376 1 V px
Vector 62 Occ=0.000000D+00 E= 5.600701D-01
MO Center= 6.0D-01, -5.2D-13, 1.3D-13, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 9.456824 2 N s 4 -7.513697 1 V s
80 -5.091289 1 V fxxx 30 -4.111965 1 V dxx
36 -3.828903 1 V dxx 5 3.660164 1 V s
134 -3.074435 2 N px 24 -2.558635 1 V px
83 -2.107567 1 V fxyy 85 -2.103269 1 V fxzz
Vector 63 Occ=0.000000D+00 E= 5.991082D-01
MO Center= -1.1D+00, 3.2D-11, -2.1D-11, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 21.980497 1 V s 4 15.701514 1 V s
48 -14.146292 1 V dxx 51 -12.865254 1 V dyy
53 -12.856923 1 V dzz 5 -9.007777 1 V s
8 7.434974 1 V s 57 -4.796082 1 V dyy
59 -4.798644 1 V dzz 54 -4.644520 1 V dxx
Vector 64 Occ=0.000000D+00 E= 6.367261D-01
MO Center= -4.9D-01, -3.2D-11, 1.7D-11, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 76.540993 1 V py 19 -56.750098 1 V py
17 -40.625088 1 V pz 20 30.121195 1 V pz
81 -11.463912 1 V fxxy 86 -11.296920 1 V fyyy
88 -11.294444 1 V fyzz 82 6.084361 1 V fxxz
87 6.013377 1 V fyyz 89 5.989474 1 V fzzz
Vector 65 Occ=0.000000D+00 E= 6.447552D-01
MO Center= -4.8D-01, 3.5D-12, 1.1D-12, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 75.637226 1 V pz 20 -55.863869 1 V pz
16 40.140907 1 V py 19 -29.646751 1 V py
82 -11.427661 1 V fxxz 87 -11.278918 1 V fyyz
89 -11.277893 1 V fzzz 81 -6.064948 1 V fxxy
86 -5.987972 1 V fyyy 88 -5.978295 1 V fyzz
Vector 66 Occ=0.000000D+00 E= 6.625411D-01
MO Center= 1.5D+00, -4.4D-12, 6.8D-12, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 9.444474 2 N s 133 -7.129208 2 N s
7 3.828585 1 V s 125 -2.943723 2 N s
36 -2.750436 1 V dxx 30 -2.301640 1 V dxx
24 2.164267 1 V px 83 1.858266 1 V fxyy
85 1.843028 1 V fxzz 143 -1.699124 2 N dxx
Vector 67 Occ=0.000000D+00 E= 7.180236D-01
MO Center= 1.7D+00, 6.0D-12, -3.1D-12, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 6.790901 1 V py 19 -4.902520 1 V py
17 -3.611938 1 V pz 20 2.607462 1 V pz
131 -1.785327 2 N py 135 1.153192 2 N py
86 -1.085967 1 V fyyy 88 -1.085811 1 V fyzz
132 0.949709 2 N pz 127 0.785187 2 N py
Vector 68 Occ=0.000000D+00 E= 7.197211D-01
MO Center= 1.7D+00, -2.1D-12, -3.0D-12, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 7.181599 1 V pz 20 -5.189502 1 V pz
16 3.820715 1 V py 19 -2.760975 1 V py
132 -1.781857 2 N pz 136 1.150955 2 N pz
87 -1.144152 1 V fyyz 89 -1.143946 1 V fzzz
131 -0.947869 2 N py 128 0.786447 2 N pz
Vector 69 Occ=0.000000D+00 E= 7.796184D-01
MO Center= 7.6D-01, -1.8D-12, 2.1D-12, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 12.987105 1 V s 129 -12.334182 2 N s
133 -7.730761 2 N s 5 -6.612054 1 V s
30 6.585160 1 V dxx 36 6.439954 1 V dxx
130 4.862153 2 N px 80 4.119516 1 V fxxx
18 4.079056 1 V px 51 -3.816938 1 V dyy
Vector 70 Occ=0.000000D+00 E= 9.093875D-01
MO Center= 1.2D+00, 4.7D-14, -4.5D-13, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.051448 1 V gxxyz 147 0.978479 2 N dyz
108 0.714185 1 V gxxyy 110 -0.717369 1 V gxxzz
146 0.666437 2 N dyy 84 -0.662531 1 V fxyz
148 -0.665485 2 N dzz 83 -0.451701 1 V fxyy
85 0.450113 1 V fxzz 40 -0.189671 1 V dyz
Vector 71 Occ=0.000000D+00 E= 9.094536D-01
MO Center= 1.2D+00, 6.9D-13, -5.5D-13, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.425581 1 V gxxyz 147 1.331071 2 N dyz
84 -0.901967 1 V fxyz 108 -0.562786 1 V gxxyy
148 0.500511 2 N dzz 110 0.484840 1 V gxxzz
146 -0.477449 2 N dyy 85 -0.350482 1 V fxzz
83 0.312180 1 V fxyy 40 -0.241477 1 V dyz
Vector 72 Occ=0.000000D+00 E= 9.716640D-01
MO Center= 4.2D-01, 4.9D-13, -9.9D-14, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.138477 1 V dxy 31 2.945130 1 V dxy
106 -2.009129 1 V gxxxy 38 -1.666623 1 V dxz
71 -1.573684 1 V fxxy 32 -1.563933 1 V dxz
81 1.480138 1 V fxxy 111 -1.457111 1 V gxyyy
113 -1.458937 1 V gxyzz 144 1.107511 2 N dxy
Vector 73 Occ=0.000000D+00 E= 9.828876D-01
MO Center= 4.6D-01, 3.1D-13, -1.2D-13, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 3.207011 1 V dxz 32 3.010206 1 V dxz
107 -2.050740 1 V gxxxz 37 1.703333 1 V dxy
31 1.598823 1 V dxy 82 1.515346 1 V fxxz
72 -1.507429 1 V fxxz 112 -1.482030 1 V gxyyz
114 -1.484921 1 V gxzzz 145 1.139224 2 N dxz
Vector 74 Occ=0.000000D+00 E= 1.101479D+00
MO Center= -6.2D-01, -1.7D-11, 5.8D-12, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.399507 1 V fxyz 84 -1.673590 1 V fxyz
73 -1.368818 1 V fxyy 83 1.326118 1 V fxyy
34 1.317865 1 V dyz 40 1.291370 1 V dyz
133 1.256308 2 N s 129 1.203011 2 N s
48 -1.169608 1 V dxx 109 -1.133077 1 V gxxyz
Vector 75 Occ=0.000000D+00 E= 1.105600D+00
MO Center= -6.1D-01, 1.9D-11, -8.5D-12, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 2.409799 1 V fxyz 73 1.784931 1 V fxyy
75 -1.784916 1 V fxzz 84 -1.180434 1 V fxyz
34 0.960126 1 V dyz 40 0.939886 1 V dyz
83 -0.873989 1 V fxyy 85 0.874672 1 V fxzz
109 -0.824276 1 V gxxyz 33 0.711872 1 V dyy
Vector 76 Occ=0.000000D+00 E= 1.131559D+00
MO Center= -5.1D-01, 1.2D-10, -6.3D-11, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.694533 1 V fyyz 87 -1.209706 1 V fyyz
79 -0.855595 1 V fzzz 89 0.506645 1 V fzzz
31 0.417861 1 V dxy 37 0.417868 1 V dxy
106 -0.307705 1 V gxxxy 113 -0.296077 1 V gxyzz
88 -0.279793 1 V fyzz 16 0.252132 1 V py
Vector 77 Occ=0.000000D+00 E= 1.132057D+00
MO Center= -5.1D-01, -1.1D-11, -3.7D-11, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.647429 1 V fyzz 88 -1.363538 1 V fyzz
76 -0.906749 1 V fyyy 17 0.408010 1 V pz
86 0.353987 1 V fyyy 77 -0.311644 1 V fyyz
113 -0.307413 1 V gxyzz 16 0.223864 1 V py
89 -0.183486 1 V fzzz 20 -0.148353 1 V pz
Vector 78 Occ=0.000000D+00 E= 1.134505D+00
MO Center= -6.3D-01, -4.7D-11, 5.9D-11, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 4.376832 1 V px 133 -3.680621 2 N s
129 -3.575002 2 N s 85 -3.432297 1 V fxzz
48 3.337984 1 V dxx 83 -3.084177 1 V fxyy
7 -2.270233 1 V s 15 2.099596 1 V px
12 1.957978 1 V px 35 1.696027 1 V dzz
Vector 79 Occ=0.000000D+00 E= 1.137006D+00
MO Center= -7.1D-01, -2.2D-11, -2.4D-13, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 8.390011 1 V dxy 37 8.322181 1 V dxy
106 -5.988865 1 V gxxxy 111 -5.571637 1 V gxyyy
113 -5.549778 1 V gxyzz 32 -4.459308 1 V dxz
38 -4.423264 1 V dxz 16 -3.314649 1 V py
107 3.183085 1 V gxxxz 112 3.118929 1 V gxyyz
Vector 80 Occ=0.000000D+00 E= 1.158945D+00
MO Center= -7.1D-01, -5.8D-11, 6.3D-11, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 8.339515 1 V dxz 38 8.231435 1 V dxz
107 -5.962451 1 V gxxxz 112 -5.562174 1 V gxyyz
114 -5.544092 1 V gxzzz 31 4.432225 1 V dxy
37 4.374777 1 V dxy 106 -3.168893 1 V gxxxy
17 -3.030019 1 V pz 111 -2.991667 1 V gxyyy
Vector 81 Occ=0.000000D+00 E= 1.169586D+00
MO Center= -3.7D-01, -3.6D-11, -1.4D-12, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 7.772981 1 V dyz 40 7.621030 1 V dyz
109 -5.605013 1 V gxxyz 116 -5.404645 1 V gyyyz
118 -5.289266 1 V gyzzz 33 -2.799712 1 V dyy
39 -2.794411 1 V dyy 35 2.441349 1 V dzz
41 2.344211 1 V dzz 46 2.166720 1 V dyz
Vector 82 Occ=0.000000D+00 E= 1.170707D+00
MO Center= -3.7D-01, 5.2D-11, -1.9D-11, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 5.242949 1 V dyz 40 5.136742 1 V dyz
33 3.887491 1 V dyy 35 -3.887464 1 V dzz
39 3.808716 1 V dyy 41 -3.808764 1 V dzz
109 -3.795174 1 V gxxyz 118 -3.627269 1 V gyzzz
116 -3.584724 1 V gyyyz 108 -2.813885 1 V gxxyy
Vector 83 Occ=0.000000D+00 E= 1.226542D+00
MO Center= -1.3D-01, 4.8D-12, -4.7D-12, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 11.843746 1 V dxx 30 10.974777 1 V dxx
129 -6.837057 2 N s 7 -5.487265 1 V s
105 -5.130985 1 V gxxxx 18 4.652418 1 V px
117 3.915322 1 V gyyzz 48 3.811847 1 V dxx
42 3.488175 1 V dxx 53 3.216318 1 V dzz
Vector 84 Occ=0.000000D+00 E= 1.258976D+00
MO Center= -5.9D-02, -5.5D-12, 3.2D-12, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 4.074887 1 V py 19 -2.900139 1 V py
17 -2.165785 1 V pz 111 -1.968396 1 V gxyyy
71 -1.929367 1 V fxxy 113 -1.938167 1 V gxyzz
20 1.541865 1 V pz 112 1.257558 1 V gxyyz
31 1.043963 1 V dxy 72 1.025427 1 V fxxz
Vector 85 Occ=0.000000D+00 E= 1.276560D+00
MO Center= -9.0D-02, 2.1D-12, 2.7D-13, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.956266 1 V pz 20 -2.873988 1 V pz
16 2.103156 1 V py 112 -1.970741 1 V gxyyz
72 -1.958580 1 V fxxz 114 -1.936893 1 V gxzzz
19 -1.527255 1 V py 111 -1.114439 1 V gxyyy
32 1.048964 1 V dxz 71 -1.041191 1 V fxxy
Vector 86 Occ=0.000000D+00 E= 1.373413D+00
MO Center= -4.4D-01, -1.4D-12, 2.7D-12, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 6.355791 1 V gxyyz 114 -2.226885 1 V gxzzz
113 0.839585 1 V gxyzz 97 -0.502113 1 V gxyyz
31 -0.172798 1 V dxy 37 -0.159754 1 V dxy
99 0.152642 1 V gxzzz 77 0.147849 1 V fyyz
106 0.121308 1 V gxxxy 16 -0.113779 1 V py
Vector 87 Occ=0.000000D+00 E= 1.374789D+00
MO Center= -4.4D-01, -5.7D-12, 6.0D-12, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 6.514421 1 V gxyzz 111 -2.067048 1 V gxyyy
112 -0.538523 1 V gxyyz 98 -0.480262 1 V gxyzz
114 0.376568 1 V gxzzz 96 0.173139 1 V gxyyy
32 -0.154775 1 V dxz 38 -0.140495 1 V dxz
78 0.129089 1 V fyzz 20 0.120802 1 V pz
Vector 88 Occ=0.000000D+00 E= 1.389503D+00
MO Center= -4.8D-01, -8.7D-13, -8.7D-13, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 -2.918260 1 V gyzzz 116 2.742958 1 V gyyyz
117 -1.762839 1 V gyyzz 115 0.306248 1 V gyyyy
4 -0.301491 1 V s 119 0.247766 1 V gzzzz
101 -0.233330 1 V gyyyz 7 -0.205262 1 V s
103 0.201869 1 V gyzzz 51 0.181307 1 V dyy
Vector 89 Occ=0.000000D+00 E= 1.389728D+00
MO Center= -4.8D-01, 2.5D-12, -1.7D-12, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.249058 1 V gyyzz 116 1.213452 1 V gyyyz
118 -1.103743 1 V gyzzz 119 -0.747471 1 V gzzzz
115 -0.665309 1 V gyyyy 102 -0.323405 1 V gyyzz
103 0.098845 1 V gyzzz 109 0.092240 1 V gxxyz
34 -0.081378 1 V dyz 101 -0.079283 1 V gyyyz
Vector 90 Occ=0.000000D+00 E= 1.421958D+00
MO Center= -1.0D+00, 9.9D-12, -8.1D-12, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 24.622233 1 V s 7 18.555176 1 V s
51 -15.173880 1 V dyy 53 -15.161378 1 V dzz
48 -14.651942 1 V dxx 41 -11.497451 1 V dzz
39 -11.429983 1 V dyy 6 -10.831314 1 V s
5 -9.876290 1 V s 36 -8.517305 1 V dxx
Vector 91 Occ=0.000000D+00 E= 1.461434D+00
MO Center= -2.1D-01, 9.9D-13, 2.9D-13, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.368830 1 V gxxyz 108 -2.054928 1 V gxxyy
110 1.543351 1 V gxxzz 118 -1.269821 1 V gyzzz
116 -1.215658 1 V gyyyz 80 0.711881 1 V fxxx
18 -0.693467 1 V px 4 0.661236 1 V s
85 0.657005 1 V fxzz 147 -0.651253 2 N dyz
Vector 92 Occ=0.000000D+00 E= 1.463180D+00
MO Center= -2.1D-01, -3.2D-12, 1.1D-12, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.599804 1 V gxxyz 108 2.686116 1 V gxxyy
110 -2.684521 1 V gxxzz 116 -0.854043 1 V gyyyz
118 -0.835996 1 V gyzzz 119 0.635549 1 V gzzzz
115 -0.625319 1 V gyyyy 147 -0.436794 2 N dyz
40 0.328967 1 V dyz 146 -0.325756 2 N dyy
Vector 93 Occ=0.000000D+00 E= 1.504739D+00
MO Center= -2.0D-01, -9.0D-12, 9.0D-12, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 11.956584 1 V px 80 -10.718426 1 V fxxx
83 -9.148331 1 V fxyy 85 -9.112027 1 V fxzz
4 -8.361885 1 V s 15 6.740456 1 V px
12 5.180382 1 V px 7 -4.827632 1 V s
75 -4.594518 1 V fxzz 73 -4.555984 1 V fxyy
Vector 94 Occ=0.000000D+00 E= 1.523624D+00
MO Center= -4.9D-01, -6.8D-13, 2.8D-13, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 16.140556 1 V py 81 -9.122303 1 V fxxy
86 -8.991024 1 V fyyy 88 -8.988717 1 V fyzz
20 -8.594059 1 V pz 13 5.308327 1 V py
82 4.857428 1 V fxxz 87 4.803737 1 V fyyz
89 4.781765 1 V fzzz 76 -4.254677 1 V fyyy
Vector 95 Occ=0.000000D+00 E= 1.537672D+00
MO Center= -4.9D-01, -4.4D-13, -8.2D-13, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 16.389591 1 V pz 82 -9.073823 1 V fxxz
87 -8.954015 1 V fyyz 89 -8.952547 1 V fzzz
19 8.727445 1 V py 14 5.310141 1 V pz
81 -4.831556 1 V fxxy 86 -4.770760 1 V fyyy
88 -4.756289 1 V fyzz 72 -4.253185 1 V fxxz
Vector 96 Occ=0.000000D+00 E= 1.719125D+00
MO Center= 4.7D-01, -4.6D-13, 4.9D-14, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 6.666833 2 N s 110 -2.935199 1 V gxxzz
108 -2.823663 1 V gxxyy 125 -2.215416 2 N s
18 2.199083 1 V px 130 -2.191562 2 N px
83 -2.159295 1 V fxyy 85 -2.161555 1 V fxzz
146 -1.949678 2 N dyy 148 -1.940488 2 N dzz
Vector 97 Occ=0.000000D+00 E= 1.799810D+00
MO Center= 1.9D-01, -1.7D-13, 1.7D-13, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 7.001529 1 V py 16 -5.142527 1 V py
20 -3.721954 1 V pz 111 -3.491323 1 V gxyyy
113 -3.497712 1 V gxyzz 37 2.787504 1 V dxy
17 2.733598 1 V pz 31 2.436376 1 V dxy
106 1.993355 1 V gxxxy 114 1.871884 1 V gxzzz
Vector 98 Occ=0.000000D+00 E= 1.812594D+00
MO Center= 1.8D-01, 5.0D-13, -4.9D-14, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 6.914003 1 V pz 17 -5.114889 1 V pz
19 3.674852 1 V py 112 -3.488317 1 V gxyyz
114 -3.493486 1 V gxzzz 38 2.767546 1 V dxz
16 -2.718715 1 V py 32 2.417527 1 V dxz
107 2.015107 1 V gxxxz 113 -1.893291 1 V gxyzz
Vector 99 Occ=0.000000D+00 E= 1.998114D+00
MO Center= 5.8D-01, -1.3D-13, -2.4D-14, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 16.464132 2 N s 36 -10.185273 1 V dxx
30 -9.516764 1 V dxx 18 -9.343756 1 V px
15 -5.421896 1 V px 83 5.432943 1 V fxyy
85 5.429985 1 V fxzz 133 5.310933 2 N s
4 -4.921301 1 V s 130 -4.882066 2 N px
Vector 100 Occ=0.000000D+00 E= 2.099736D+00
MO Center= 1.6D+00, -4.9D-14, 7.4D-14, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 8.144439 2 N s 18 -6.004366 1 V px
36 -4.526677 1 V dxx 30 -4.206591 1 V dxx
143 3.320775 2 N dxx 130 -3.103784 2 N px
83 2.927958 1 V fxyy 85 2.925284 1 V fxzz
48 -2.741342 1 V dxx 15 -2.679307 1 V px
Vector 101 Occ=0.000000D+00 E= 2.699893D+00
MO Center= -5.2D-01, 1.6D-12, -8.9D-13, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 36.420686 1 V s 5 -23.933219 1 V s
51 -18.359407 1 V dyy 53 -18.365054 1 V dzz
48 -17.689025 1 V dxx 7 17.080466 1 V s
39 -12.597773 1 V dyy 41 -12.556985 1 V dzz
36 -11.103121 1 V dxx 33 -8.139852 1 V dyy
Vector 102 Occ=0.000000D+00 E= 3.157478D+00
MO Center= -4.7D-01, 1.7D-12, -7.8D-13, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.030493 1 V dxy 106 -4.039125 1 V gxxxy
31 3.944779 1 V dxy 111 -3.856569 1 V gxyyy
113 -3.854521 1 V gxyzz 38 -2.142773 1 V dxz
107 2.147351 1 V gxxxz 32 -2.097205 1 V dxz
112 2.064586 1 V gxyyz 114 2.045185 1 V gxzzz
Vector 103 Occ=0.000000D+00 E= 3.187724D+00
MO Center= -4.7D-01, 4.5D-13, -8.3D-13, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 3.994230 1 V dxz 107 -4.012466 1 V gxxxz
32 3.908148 1 V dxz 112 -3.832036 1 V gxyyz
114 -3.830422 1 V gxzzz 37 2.123470 1 V dxy
106 -2.133176 1 V gxxxy 31 2.077706 1 V dxy
111 -2.040435 1 V gxyyy 113 -2.025093 1 V gxyzz
Vector 104 Occ=0.000000D+00 E= 3.205176D+00
MO Center= -4.7D-01, 3.0D-12, -3.3D-12, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.770771 1 V dyz 34 3.679656 1 V dyz
109 -3.631046 1 V gxxyz 116 -3.621955 1 V gyyyz
118 -3.612686 1 V gyzzz 39 -1.502568 1 V dyy
33 -1.486015 1 V dyy 110 -1.489036 1 V gxxzz
115 1.434710 1 V gyyyy 41 1.040657 1 V dzz
Vector 105 Occ=0.000000D+00 E= 3.209981D+00
MO Center= -4.8D-01, -5.5D-13, -1.5D-13, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 2.591271 1 V dyz 34 2.530446 1 V dyz
109 -2.499146 1 V gxxyz 116 -2.485320 1 V gyyyz
118 -2.489551 1 V gyzzz 39 1.920866 1 V dyy
41 -1.921106 1 V dzz 33 1.876175 1 V dyy
35 -1.875582 1 V dzz 108 -1.852500 1 V gxxyy
Vector 106 Occ=0.000000D+00 E= 3.225792D+00
MO Center= -3.5D-01, -2.7D-12, 3.2D-12, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 2.913983 1 V gyyzz 105 -2.364521 1 V gxxxx
41 -2.278441 1 V dzz 35 -2.056884 1 V dzz
48 -2.048176 1 V dxx 4 1.951825 1 V s
39 -1.764035 1 V dyy 119 1.704255 1 V gzzzz
5 -1.594913 1 V s 30 1.560065 1 V dxx
Vector 107 Occ=0.000000D+00 E= 3.325216D+00
MO Center= -4.6D-01, -4.6D-13, 7.8D-13, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 7.463716 1 V px 70 -7.190041 1 V fxxx
73 -7.157721 1 V fxyy 75 -7.155195 1 V fxzz
12 6.259411 1 V px 80 -5.006777 1 V fxxx
15 4.981577 1 V px 83 -4.655140 1 V fxyy
85 -4.656409 1 V fxzz 21 3.701101 1 V px
Vector 108 Occ=0.000000D+00 E= 3.400040D+00
MO Center= -4.7D-01, -2.8D-12, 1.8D-12, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 25.013632 1 V py 17 -13.305054 1 V pz
19 -9.368894 1 V py 13 6.659352 1 V py
71 -6.499225 1 V fxxy 76 -6.500654 1 V fyyy
78 -6.500000 1 V fyzz 81 -6.125365 1 V fxxy
86 -6.133291 1 V fyyy 88 -6.133569 1 V fyzz
Vector 109 Occ=0.000000D+00 E= 3.419005D+00
MO Center= -4.7D-01, -4.7D-13, 2.0D-13, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 25.030610 1 V pz 16 13.314108 1 V py
20 -9.434432 1 V pz 14 6.646399 1 V pz
72 -6.488914 1 V fxxz 77 -6.488884 1 V fyyz
79 -6.488346 1 V fzzz 82 -6.101986 1 V fxxz
87 -6.110026 1 V fyyz 89 -6.110203 1 V fzzz
Vector 110 Occ=0.000000D+00 E= 3.684141D+00
MO Center= 1.5D+00, 1.9D-13, -9.3D-14, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.429413 2 N py 123 -1.141820 2 N py
131 -0.952086 2 N py 128 -0.760114 2 N pz
37 0.751184 1 V dxy 19 -0.708761 1 V py
106 -0.712022 1 V gxxxy 31 0.695107 1 V dxy
16 0.661351 1 V py 124 0.607182 2 N pz
Vector 111 Occ=0.000000D+00 E= 3.686137D+00
MO Center= 1.5D+00, -1.8D-14, -1.2D-13, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.428458 2 N pz 124 -1.141658 2 N pz
132 -0.950231 2 N pz 38 0.767091 1 V dxz
127 0.759607 2 N py 107 -0.735138 1 V gxxxz
20 -0.730035 1 V pz 32 0.711813 1 V dxz
17 0.694673 1 V pz 123 -0.607095 2 N py
Vector 112 Occ=0.000000D+00 E= 4.031764D+00
MO Center= 7.6D-01, -2.6D-13, 2.6D-13, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.820085 1 V s 4 -2.528913 1 V s
105 -1.978476 1 V gxxxx 126 -1.647304 2 N px
133 1.576339 2 N s 6 -1.351510 1 V s
21 1.290438 1 V px 70 -1.164502 1 V fxxx
18 -1.102698 1 V px 122 1.103201 2 N px
Vector 113 Occ=0.000000D+00 E= 4.581520D+00
MO Center= -4.8D-01, 1.3D-11, -6.3D-12, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.441486 1 V fxyz 74 -1.574777 1 V fxyz
63 -1.175086 1 V fxyy 65 1.122911 1 V fxzz
84 0.581369 1 V fxyz 73 0.536169 1 V fxyy
75 -0.515365 1 V fxzz 85 0.254961 1 V fxzz
83 -0.133237 1 V fxyy 94 -0.123193 1 V gxxyz
Vector 114 Occ=0.000000D+00 E= 4.584497D+00
MO Center= -4.8D-01, -4.1D-12, -5.7D-12, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.298833 1 V fxyz 63 1.721465 1 V fxyy
65 -1.721250 1 V fxzz 74 -1.051479 1 V fxyz
73 -0.787345 1 V fxyy 75 0.787344 1 V fxzz
84 0.388563 1 V fxyz 83 0.290718 1 V fxyy
85 -0.291188 1 V fxzz 94 -0.078948 1 V gxxyz
Vector 115 Occ=0.000000D+00 E= 4.588415D+00
MO Center= -2.9D-01, -7.9D-12, 1.2D-11, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.158630 1 V fxxy 62 -1.146839 1 V fxxz
71 -0.948756 1 V fxxy 81 0.618582 1 V fxxy
138 -0.571762 2 N dxy 66 -0.536461 1 V fyyy
67 0.515007 1 V fyyz 68 -0.502748 1 V fyzz
72 0.504097 1 V fxxz 19 -0.416626 1 V py
Vector 116 Occ=0.000000D+00 E= 4.612068D+00
MO Center= -2.4D-01, 1.1D-12, -1.7D-12, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.144345 1 V fxxz 61 1.139149 1 V fxxy
72 -0.918015 1 V fxxz 82 0.644164 1 V fxxz
139 -0.630323 2 N dxz 67 -0.521814 1 V fyyz
69 -0.520375 1 V fzzz 71 -0.487651 1 V fxxy
81 0.342224 1 V fxxy 138 -0.334850 2 N dxy
Vector 117 Occ=0.000000D+00 E= 4.634530D+00
MO Center= -4.8D-01, 3.8D-13, -2.3D-13, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.527363 1 V fyzz 78 -1.158954 1 V fyzz
66 -0.840719 1 V fyyy 88 0.406766 1 V fyzz
76 0.370067 1 V fyyy 67 -0.232333 1 V fyyz
98 -0.148542 1 V gxyzz 86 -0.146577 1 V fyyy
77 0.084651 1 V fyyz 69 0.078513 1 V fzzz
Vector 118 Occ=0.000000D+00 E= 4.634767D+00
MO Center= -4.8D-01, 2.7D-13, -4.3D-14, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.492557 1 V fyyz 77 -1.113081 1 V fyyz
69 -0.861003 1 V fzzz 87 0.420999 1 V fyyz
79 0.409070 1 V fzzz 68 0.274818 1 V fyzz
61 -0.201200 1 V fxxy 78 -0.158522 1 V fyzz
97 -0.131080 1 V gxyyz 89 -0.129909 1 V fzzz
Vector 119 Occ=0.000000D+00 E= 4.635450D+00
MO Center= 1.5D+00, -4.8D-13, 8.4D-14, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.068836 2 N dyz 94 0.876797 1 V gxxyz
140 0.791098 2 N dyy 142 -0.791097 2 N dzz
93 0.648980 1 V gxxyy 95 -0.648991 1 V gxxzz
147 -0.523118 2 N dyz 146 -0.387185 2 N dyy
148 0.387184 2 N dzz 84 0.182289 1 V fxyz
Vector 120 Occ=0.000000D+00 E= 4.635569D+00
MO Center= 1.5D+00, -6.5D-15, 1.9D-13, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.581730 2 N dyz 94 1.307008 1 V gxxyz
147 -0.773950 2 N dyz 140 -0.535240 2 N dyy
142 0.533278 2 N dzz 93 -0.465359 1 V gxxyy
95 0.417609 1 V gxxzz 84 0.271422 1 V fxyz
146 0.261039 2 N dyy 148 -0.261793 2 N dzz
Vector 121 Occ=0.000000D+00 E= 4.837157D+00
MO Center= 1.2D+00, -3.9D-13, 3.3D-13, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.659377 1 V py 19 -2.615944 1 V py
138 1.643852 2 N dxy 17 -1.413962 1 V pz
20 1.390835 1 V pz 144 -1.173319 2 N dxy
37 -0.983968 1 V dxy 139 -0.873996 2 N dxz
31 -0.770613 1 V dxy 91 -0.735431 1 V gxxxy
Vector 122 Occ=0.000000D+00 E= 4.842152D+00
MO Center= 1.2D+00, 3.5D-13, -4.4D-13, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.689377 1 V pz 20 -2.658077 1 V pz
139 1.632907 2 N dxz 16 1.429878 1 V py
19 -1.413275 1 V py 145 -1.179101 2 N dxz
38 -0.999741 1 V dxz 138 0.868203 2 N dxy
62 0.791821 1 V fxxz 32 -0.785137 1 V dxz
Vector 123 Occ=0.000000D+00 E= 4.892085D+00
MO Center= -4.7D-01, -1.2D-12, 1.0D-12, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.077823 1 V gxyyz 112 -2.862930 1 V gxyyz
99 -2.265018 1 V gxzzz 114 0.880672 1 V gxzzz
98 0.550662 1 V gxyzz 96 -0.359189 1 V gxyyy
19 -0.213840 1 V py 16 0.200892 1 V py
111 0.194155 1 V gxyyy 91 0.177010 1 V gxxxy
Vector 124 Occ=0.000000D+00 E= 4.892670D+00
MO Center= -4.7D-01, -6.1D-13, 2.9D-13, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 6.981722 1 V gxyzz 113 -2.787030 1 V gxyzz
96 -2.378715 1 V gxyyy 111 0.964652 1 V gxyyy
97 -0.754459 1 V gxyyz 112 0.322995 1 V gxyyz
99 0.157290 1 V gxzzz 20 -0.119045 1 V pz
17 0.113109 1 V pz 92 0.091297 1 V gxxxz
Vector 125 Occ=0.000000D+00 E= 4.908696D+00
MO Center= -1.9D-01, 2.8D-12, -8.8D-13, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.199682 1 V gxxyz 93 -3.409973 1 V gxxyy
4 -3.313866 1 V s 129 2.776049 2 N s
5 2.266691 1 V s 36 -1.869130 1 V dxx
30 -1.811189 1 V dxx 109 -1.787887 1 V gxxyz
108 1.563398 1 V gxxyy 117 -1.189760 1 V gyyzz
Vector 126 Occ=0.000000D+00 E= 4.920460D+00
MO Center= -3.8D-01, -1.9D-13, -8.7D-13, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.845640 1 V gxxyz 93 2.838059 1 V gxxyy
95 -2.825749 1 V gxxzz 102 1.784088 1 V gyyzz
109 -1.636087 1 V gxxyz 110 1.231281 1 V gxxzz
108 -1.178174 1 V gxxyy 103 -1.119864 1 V gyzzz
100 -0.764217 1 V gyyyy 117 -0.685290 1 V gyyzz
Vector 127 Occ=0.000000D+00 E= 4.924825D+00
MO Center= -4.6D-01, -1.3D-12, 5.5D-13, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -3.020248 1 V gyzzz 101 3.003653 1 V gyyyz
102 -2.001249 1 V gyyzz 4 -1.414389 1 V s
118 1.230184 1 V gyzzz 116 -1.179823 1 V gyyyz
5 1.020816 1 V s 129 0.668501 2 N s
95 -0.530305 1 V gxxzz 93 -0.503323 1 V gxxyy
Vector 128 Occ=0.000000D+00 E= 4.925426D+00
MO Center= -4.6D-01, -1.3D-12, 1.2D-12, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 4.245191 1 V gyyzz 117 -1.628494 1 V gyyzz
94 -1.541715 1 V gxxyz 101 1.479629 1 V gyyyz
95 1.219356 1 V gxxzz 93 -1.181086 1 V gxxyy
103 -0.972809 1 V gyzzz 104 -0.892913 1 V gzzzz
109 0.641509 1 V gxxyz 116 -0.629224 1 V gyyyz
Vector 129 Occ=0.000000D+00 E= 4.929219D+00
MO Center= -1.9D-01, 3.5D-14, 3.6D-13, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.487959 1 V gxxyz 4 3.578013 1 V s
95 3.352792 1 V gxxzz 5 -2.597450 1 V s
129 -2.610013 2 N s 109 -1.902267 1 V gxxyz
36 1.721162 1 V dxx 30 1.679994 1 V dxx
110 -1.366147 1 V gxxzz 117 1.230731 1 V gyyzz
Vector 130 Occ=0.000000D+00 E= 5.010447D+00
MO Center= -3.4D-01, -1.7D-13, 3.7D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 3.188267 1 V gxxxy 98 -2.302987 1 V gxyzz
96 -2.240181 1 V gxyyy 19 -1.882636 1 V py
92 -1.696873 1 V gxxxz 113 1.694655 1 V gxyzz
16 1.674888 1 V py 111 1.669691 1 V gxyyy
106 -1.444179 1 V gxxxy 99 1.352809 1 V gxzzz
Vector 131 Occ=0.000000D+00 E= 5.031993D+00
MO Center= -3.6D-01, 2.9D-13, -4.4D-13, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 3.207161 1 V gxxxz 99 -2.276345 1 V gxzzz
97 -2.242664 1 V gxyyz 20 -1.821950 1 V pz
91 1.706946 1 V gxxxy 114 1.675247 1 V gxzzz
112 1.661740 1 V gxyyz 17 1.612305 1 V pz
98 -1.449991 1 V gxyzz 107 -1.439886 1 V gxxxz
Vector 132 Occ=0.000000D+00 E= 5.084659D+00
MO Center= -4.0D-01, -4.3D-13, 5.2D-13, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 47.057545 1 V s 5 -43.976473 1 V s
48 -17.547673 1 V dxx 51 -17.168140 1 V dyy
53 -17.169387 1 V dzz 6 14.383462 1 V s
7 11.619819 1 V s 108 10.345544 1 V gxxyy
110 10.360150 1 V gxxzz 117 9.405587 1 V gyyzz
Vector 133 Occ=0.000000D+00 E= 5.137026D+00
MO Center= 7.9D-01, -6.8D-14, 3.7D-14, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 16.258824 1 V s 5 -13.916929 1 V s
18 6.501958 1 V px 129 -5.180792 2 N s
51 -4.854961 1 V dyy 53 -4.855452 1 V dzz
6 4.500347 1 V s 133 -4.184764 2 N s
36 3.612876 1 V dxx 30 3.556523 1 V dxx
Vector 134 Occ=0.000000D+00 E= 5.279411D+00
MO Center= 2.0D-01, -4.7D-14, -1.8D-14, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 14.789758 1 V s 5 -13.060777 1 V s
51 -5.132488 1 V dyy 53 -5.133000 1 V dzz
48 -4.485692 1 V dxx 95 4.265968 1 V gxxzz
93 4.175622 1 V gxxyy 6 4.017361 1 V s
7 3.524786 1 V s 117 3.160818 1 V gyyzz
Vector 135 Occ=0.000000D+00 E= 8.666665D+00
MO Center= -4.5D-01, 9.5D-14, -5.4D-14, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 7.170538 1 V px 70 -4.432799 1 V fxxx
73 -4.418826 1 V fxyy 75 -4.417833 1 V fxzz
18 3.105296 1 V px 21 3.062766 1 V px
63 -2.777555 1 V fxyy 65 -2.779013 1 V fxzz
60 -2.762695 1 V fxxx 15 2.244939 1 V px
Vector 136 Occ=0.000000D+00 E= 8.698613D+00
MO Center= -4.8D-01, 2.6D-14, -3.7D-14, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 19.417887 1 V py 19 -11.261301 1 V py
17 -10.328574 1 V pz 13 7.046230 1 V py
20 5.990005 1 V pz 71 -3.948075 1 V fxxy
76 -3.952620 1 V fyyy 78 -3.952413 1 V fyzz
14 -3.747965 1 V pz 81 -3.048574 1 V fxxy
Vector 137 Occ=0.000000D+00 E= 8.716745D+00
MO Center= -4.8D-01, 2.2D-14, 4.1D-14, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 19.422997 1 V pz 20 -11.273138 1 V pz
16 10.331321 1 V py 14 7.043624 1 V pz
19 -5.996312 1 V py 72 -3.946249 1 V fxxz
77 -3.950237 1 V fyyz 79 -3.950112 1 V fzzz
13 3.746584 1 V py 82 -3.045527 1 V fxxz
Vector 138 Occ=0.000000D+00 E= 1.003944D+01
MO Center= -4.8D-01, 1.5D-11, -9.4D-12, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 14.087505 1 V dxy 91 -9.377265 1 V gxxxy
96 -9.411584 1 V gxyyy 98 -9.412142 1 V gxyzz
43 -9.290759 1 V dxy 32 -7.491075 1 V dxz
106 -7.016777 1 V gxxxy 111 -6.937124 1 V gxyyy
113 -6.936815 1 V gxyzz 92 4.986391 1 V gxxxz
Vector 139 Occ=0.000000D+00 E= 1.004141D+01
MO Center= -4.8D-01, -1.5D-11, 8.9D-12, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 13.059181 1 V dyz 94 -8.769808 1 V gxxyz
101 -8.764894 1 V gyyyz 103 -8.767902 1 V gyzzz
46 -8.691283 1 V dyz 109 -6.430437 1 V gxxyz
116 -6.440293 1 V gyyyz 118 -6.439279 1 V gyzzz
33 -4.624919 1 V dyy 35 4.267987 1 V dzz
Vector 140 Occ=0.000000D+00 E= 1.004543D+01
MO Center= -4.8D-01, -2.4D-12, 2.9D-12, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 8.894607 1 V dyz 33 6.529990 1 V dyy
35 -6.531820 1 V dzz 94 -5.973279 1 V gxxyz
101 -5.971714 1 V gyyyz 103 -5.970471 1 V gyzzz
46 -5.919861 1 V dyz 93 -4.386131 1 V gxxyy
95 4.385674 1 V gxxzz 100 -4.383425 1 V gyyyy
Vector 141 Occ=0.000000D+00 E= 1.005703D+01
MO Center= -4.8D-01, 2.6D-12, -2.3D-12, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 14.083500 1 V dxz 92 -9.376564 1 V gxxxz
97 -9.411535 1 V gxyyz 99 -9.412017 1 V gxzzz
44 -9.290883 1 V dxz 31 7.488946 1 V dxy
107 -7.013484 1 V gxxxz 112 -6.934044 1 V gxyyz
114 -6.933832 1 V gxzzz 91 -4.986017 1 V gxxxy
Vector 142 Occ=0.000000D+00 E= 1.023656D+01
MO Center= -5.1D-01, -5.7D-14, 4.8D-14, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 10.155791 1 V dxx 90 -6.250225 1 V gxxxx
102 6.256258 1 V gyyzz 42 -6.103635 1 V dxx
105 -5.246338 1 V gxxxx 35 -5.014157 1 V dzz
33 -4.823254 1 V dyy 117 4.837029 1 V gyyzz
93 -3.275324 1 V gxxyy 104 3.192593 1 V gzzzz
Vector 143 Occ=0.000000D+00 E= 1.188579D+01
MO Center= -4.7D-01, -7.6D-14, 3.1D-14, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 27.016292 1 V s 5 -21.012029 1 V s
4 18.773587 1 V s 33 14.998412 1 V dyy
35 15.037894 1 V dzz 30 14.921334 1 V dxx
36 9.906931 1 V dxx 39 9.823919 1 V dyy
41 9.827856 1 V dzz 102 -8.559846 1 V gyyzz
Vector 144 Occ=0.000000D+00 E= 1.254525D+01
MO Center= 1.6D+00, 8.6D-16, -1.7D-15, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.883747 2 N s 129 6.423457 2 N s
137 -3.202277 2 N dxx 140 -3.190737 2 N dyy
142 -3.190739 2 N dzz 30 -2.708952 1 V dxx
146 -2.511324 2 N dyy 148 -2.511333 2 N dzz
143 -2.476014 2 N dxx 6 -2.206126 1 V s
Vector 145 Occ=0.000000D+00 E= 4.936072D+01
MO Center= 1.6D+00, 1.0D-15, -2.2D-15, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 6.754594 2 N s 125 5.136173 2 N s
121 -4.327186 2 N s 6 4.197110 1 V s
4 3.497289 1 V s 33 2.905348 1 V dyy
35 2.905366 1 V dzz 120 2.602795 2 N s
143 -2.585182 2 N dxx 146 -2.528205 2 N dyy
Vector 146 Occ=0.000000D+00 E= 5.071369D+01
MO Center= -4.6D-01, -9.0D-15, 4.3D-15, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 44.878750 1 V s 4 40.742109 1 V s
30 28.667297 1 V dxx 33 28.441789 1 V dyy
35 28.441820 1 V dzz 2 -22.215283 1 V s
3 -22.254686 1 V s 5 -14.707702 1 V s
93 -10.940647 1 V gxxyy 95 -10.940753 1 V gxxzz
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 5 3 4 6 7 10 9 8
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 14 13 16 18 17 15 20 12 19
overlap 0.998 0.836 0.941 0.783 0.992 0.882 0.952 0.829 0.811 0.947
alpha 21 22 23 24 25 26 27 28 29 30
beta 22 21 23 24 25 26 29 27 30 28
overlap 0.963 0.971 0.990 0.997 0.993 0.982 0.932 0.997 0.927 0.989
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 33 35 34 36 38 39 40 37
overlap 0.986 0.990 0.993 0.995 0.998 0.755 0.993 0.759 0.986 0.988
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 44 43 42 45 46 47 48 50 49
overlap 0.998 0.981 0.985 0.993 0.993 1.000 0.871 0.872 0.998 0.992
alpha 51 52 53 54 55 56 57 58 59 60
beta 52 51 53 55 54 56 60 59 58 57
overlap 0.995 0.992 0.997 0.993 0.992 0.994 0.997 0.993 0.995 0.995
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 65 64 66 68 67 69 70
overlap 0.991 0.988 0.995 0.997 0.996 0.999 0.995 0.994 0.998 0.998
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 73 72 77 76 75 74 78 82 81
overlap 0.998 0.998 0.996 0.999 0.995 0.994 0.775 0.773 0.992 0.981
alpha 81 82 83 84 85 86 87 88 89 90
beta 80 79 83 85 84 89 88 87 86 90
overlap 0.997 0.995 0.988 0.995 0.993 0.999 0.998 0.998 0.996 0.993
alpha 91 92 93 94 95 96 97 98 99 100
beta 92 91 93 95 94 96 98 97 99 100
overlap 0.998 0.990 0.987 0.999 0.999 0.998 0.999 0.999 0.985 0.985
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 105 104 103 102 106 107 109 108 111
overlap 0.999 1.000 0.906 1.000 1.000 0.906 1.000 1.000 1.000 1.000
alpha 111 112 113 114 115 116 117 118 119 120
beta 110 112 119 120 117 118 116 114 113 115
overlap 1.000 1.000 0.996 0.996 0.982 0.986 0.992 0.998 0.997 0.988
alpha 121 122 123 124 125 126 127 128 129 130
beta 122 121 128 127 124 123 129 126 125 131
overlap 0.996 0.987 0.930 0.988 0.997 0.992 0.853 0.929 0.859 0.997
alpha 131 132 133 134 135 136 137 138 139 140
beta 130 132 133 134 137 135 136 140 139 141
overlap 0.992 0.995 0.991 0.994 1.000 1.000 1.000 1.000 0.999 1.000
alpha 141 142 143 144 145 146
beta 138 142 143 144 145 146
overlap 1.000 0.999 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 4.4258 (Exact = 3.7500)
center of mass
--------------
x = -0.06871600 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 165.065044079971 0.000000000000
0.000000000000 0.000000000000 165.065044079971
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -16.000000 -13.000000 30.000000
1 1 0 0 -2.092786 -3.077693 0.984907 0.000000
1 0 1 0 0.000000 0.000000 0.000000 0.000000
1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000
2 2 0 0 -12.072019 -54.422654 -38.299109 80.649744
2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000
2 1 0 1 0.000000 0.000000 0.000000 0.000000
2 0 2 0 -11.529801 -7.323173 -4.206628 0.000000
2 0 1 1 -0.232599 -0.612861 0.380262 0.000000
2 0 0 2 -11.842142 -8.149865 -3.692277 0.000000
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 29
Alpha electrons : 16
Beta electrons : 13
Charge : 1
Spin multiplicity: 4
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 148
number of shells: 36
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.
--- ---------- --------- --------- ---------
V 1.35 112 15.0 590
N 0.65 49 12.0 434
Grid pruning is: on
Number of quadrature shells: 161
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=N1V1 charge=1 mult=4
charge = 1.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 V -0.904536 0.000000 0.000000 -0.066103 -0.000000 -0.000000
2 N 2.972048 0.000000 0.000000 0.066103 0.000000 0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 11.15 |
----------------------------------------
| WALL | 0.04 | 11.76 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -998.32567721 0.0D+00 0.06610 0.06610 0.00000 0.00000 353.8
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 2.05140 0.06610
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=b3lyp formula=N1V1 charge=1 mult=4
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
N 6-311++G(2d,2p) 11 29 5s4p2d
V aug-cc-pVTZ 25 119 8s7p5d3f2g
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 29
Alpha electrons : 16
Beta electrons : 13
Charge : 1
Spin multiplicity: 4
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 148
number of shells: 36
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.
--- ---------- --------- --------- ---------
V 1.35 112 15.0 590
N 0.65 49 12.0 434
Grid pruning is: on
Number of quadrature shells: 161
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 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.85712E-06
Largest S eigenvalue : 5.24190E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
2.86D-06 5.24D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=N1V1 charge=1 mult=4
Time after variat. SCF: 356.9
Time prior to 1st pass: 356.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249200
Stack Space remaining (MW): 62.26 62257924
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -998.3377337261 -1.04D+03 6.27D-04 2.27D-03 364.1
1.35D-03 2.58D-03
d= 0,ls=0.0,diis 2 -998.3403206386 -2.59D-03 8.26D-04 1.65D-03 370.5
4.07D-04 7.38D-04
d= 0,ls=0.0,diis 3 -998.3382082012 2.11D-03 4.01D-04 7.69D-03 376.8
7.38D-04 6.92D-03
d= 0,ls=0.0,diis 4 -998.3415151134 -3.31D-03 2.55D-04 2.38D-04 383.2
3.49D-04 1.29D-04
d= 0,ls=0.0,diis 5 -998.3418116424 -2.97D-04 4.45D-04 1.22D-04 389.7
4.90D-04 3.56D-05
d= 0,ls=0.0,diis 6 -998.3421857511 -3.74D-04 7.06D-04 1.38D-05 396.6
8.85D-04 3.91D-05
d= 0,ls=0.0,diis 7 -998.3425723371 -3.87D-04 5.46D-04 3.13D-05 403.4
5.23D-04 7.35D-06
d= 0,ls=0.0,diis 8 -998.3427557407 -1.83D-04 7.45D-04 7.43D-06 409.8
7.11D-04 4.03D-06
d= 0,ls=0.0,diis 9 -998.3429284958 -1.73D-04 5.63D-04 2.16D-06 416.3
5.95D-04 5.09D-06
d= 0,ls=0.0,diis 10 -998.3430342579 -1.06D-04 2.41D-04 2.27D-06 423.2
3.24D-04 2.11D-06
d= 0,ls=0.0,diis 11 -998.3430856431 -5.14D-05 1.11D-04 4.13D-06 429.3
1.59D-04 1.35D-06
d= 0,ls=0.0,diis 12 -998.3430608988 2.47D-05 2.88D-04 3.55D-06 435.4
5.31D-04 1.25D-06
d= 0,ls=0.0,diis 13 -998.3429862997 7.46D-05 1.16D-03 2.19D-06 441.5
1.79D-03 3.70D-06
d= 0,ls=0.0,diis 14 -998.3425529297 4.33D-04 1.15D-04 1.51D-05 447.6
1.83D-04 1.97D-05
d= 0,ls=0.0,diis 15 -998.3426297917 -7.69D-05 8.80D-04 1.08D-05 455.0
1.36D-03 1.70D-05
d= 0,ls=0.0,diis 16 -998.3429586336 -3.29D-04 9.32D-04 2.25D-06 461.5
1.40D-03 5.18D-06
d= 0,ls=0.0,diis 17 -998.3431847395 -2.26D-04 1.04D-03 4.34D-06 467.9
1.60D-03 1.17D-05
d= 0,ls=0.0,diis 18 -998.3429234030 2.61D-04 1.83D-04 2.44D-06 474.1
2.97D-04 4.24D-06
d= 0,ls=0.0,diis 19 -998.3428695592 5.38D-05 3.17D-04 3.40D-06 480.8
4.66D-04 8.33D-06
d= 0,ls=0.0,diis 20 -998.3427599450 1.10D-04 2.14D-04 6.04D-06 490.9
3.15D-04 1.40D-05
d= 0,ls=0.0,diis 21 -998.3428379176 -7.80D-05 1.18D-04 4.01D-06 497.0
1.85D-04 9.51D-06
d= 0,ls=0.0,diis 22 -998.3428769703 -3.91D-05 1.58D-05 3.27D-06 503.3
2.63D-05 8.61D-06
d= 0,ls=0.0,diis 23 -998.3428716923 5.28D-06 2.38D-06 3.34D-06 509.5
7.99D-07 8.64D-06
d= 0,ls=0.0,diis 24 -998.3428717561 -6.38D-08 2.65D-05 3.34D-06 516.2
4.03D-05 8.57D-06
d= 0,ls=0.0,diis 25 -998.3428797755 -8.02D-06 1.72D-04 3.19D-06 522.4
2.64D-04 8.13D-06
d= 0,ls=0.0,diis 26 -998.3429283645 -4.86D-05 2.46D-04 2.48D-06 528.4
3.80D-04 6.50D-06
d= 0,ls=0.0,diis 27 -998.3429894730 -6.11D-05 8.88D-04 2.04D-06 534.7
1.36D-03 5.25D-06
d= 0,ls=0.0,diis 28 -998.3432158857 -2.26D-04 1.17D-03 5.27D-06 540.9
1.81D-03 1.45D-05
d= 0,ls=0.0,diis 29 -998.3429167720 2.99D-04 1.43D-05 2.79D-06 547.0
2.74D-05 7.43D-06
d= 0,ls=0.0,diis 30 -998.3429124079 4.36D-06 2.62D-04 2.94D-06 553.2
4.14D-04 7.81D-06
d= 0,ls=0.0,diis 31 -998.3429805279 -6.81D-05 2.68D-04 2.43D-06 559.8
4.34D-04 6.65D-06
d= 0,ls=0.0,diis 32 -998.3430435968 -6.31D-05 2.09D-05 2.88D-06 566.4
3.64D-05 7.64D-06
d= 0,ls=0.0,diis 33 -998.3430405458 3.05D-06 6.79D-05 2.87D-06 573.1
1.12D-04 7.59D-06
d= 0,ls=0.0,diis 34 -998.3430252176 1.53D-05 1.42D-04 2.69D-06 579.8
2.21D-04 7.22D-06
d= 0,ls=0.0,diis 35 -998.3429954704 2.97D-05 1.67D-04 2.59D-06 586.2
2.55D-04 6.81D-06
d= 0,ls=0.0,diis 36 -998.3430333586 -3.79D-05 7.98D-05 3.08D-06 592.7
1.60D-04 7.78D-06
d= 0,ls=0.0,diis 37 -998.3430230783 1.03D-05 3.16D-04 3.13D-06 599.3
4.69D-04 7.75D-06
d= 0,ls=0.0,diis 38 -998.3429521541 7.09D-05 6.69D-04 3.27D-06 606.3
1.04D-03 8.09D-06
d= 0,ls=0.0,diis 39 -998.3431119749 -1.60D-04 1.79D-04 2.66D-06 612.8
3.06D-04 7.41D-06
d= 0,ls=0.0,diis 40 -998.3431610471 -4.91D-05 7.48D-05 3.74D-06 620.1
1.72D-04 1.02D-05
d= 0,ls=0.0,diis 41 -998.3431481571 1.29D-05 1.66D-04 5.97D-06 626.4
2.59D-04 1.40D-05
d= 0,ls=0.0,diis 42 -998.3431045179 4.36D-05 8.40D-05 4.67D-06 632.5
1.81D-04 1.11D-05
d= 0,ls=0.0,diis 43 -998.3430907768 1.37D-05 1.38D-04 4.22D-06 638.9
2.05D-04 1.02D-05
d= 0,ls=0.0,diis 44 -998.3430633093 2.75D-05 3.79D-04 3.94D-06 645.4
5.84D-04 9.23D-06
d= 0,ls=0.0,diis 45 -998.3431568648 -9.36D-05 1.85D-04 6.88D-06 652.0
3.21D-04 1.56D-05
d= 0,ls=0.0,diis 46 -998.3431056475 5.12D-05 2.54D-04 5.16D-06 658.1
5.89D-04 1.20D-05
d= 0,ls=0.0,diis 47 -998.3430547336 5.09D-05 4.42D-04 3.86D-06 664.8
1.07D-03 9.14D-06
d= 0,ls=0.0,diis 48 -998.3430233916 3.13D-05 1.20D-03 4.71D-06 670.9
1.82D-03 1.06D-05
d= 0,ls=0.0,diis 49 -998.3427201120 3.03D-04 6.14D-04 1.13D-05 677.1
9.62D-04 2.41D-05
d= 0,ls=0.0,diis 50 -998.3428855901 -1.65D-04 1.41D-04 4.33D-06 683.5
2.46D-04 1.02D-05
d= 0,ls=0.0,diis 51 -998.3428395340 4.61D-05 8.21D-04 5.51D-06 689.7
1.36D-03 1.33D-05
d= 0,ls=0.0,diis 52 -998.3430274567 -1.88D-04 3.67D-05 3.19D-06 696.3
5.88D-05 8.01D-06
d= 0,ls=0.0,diis 53 -998.3430195121 7.94D-06 6.22D-05 2.98D-06 702.7
1.29D-04 7.48D-06
d= 0,ls=0.0,diis 54 -998.3430272888 -7.78D-06 2.90D-04 3.07D-06 708.8
4.89D-04 7.66D-06
d= 0,ls=0.0,diis 55 -998.3430800328 -5.27D-05 3.59D-04 2.76D-06 715.4
8.36D-04 7.05D-06
d= 0,ls=0.0,diis 56 -998.3430590816 2.10D-05 8.69D-05 2.52D-06 723.4
2.38D-04 7.01D-06
d= 0,ls=0.0,diis 57 -998.3430640487 -4.97D-06 1.62D-04 2.51D-06 730.0
2.64D-04 7.09D-06
d= 0,ls=0.0,diis 58 -998.3430358456 2.82D-05 5.41D-05 2.23D-06 736.2
1.50D-04 6.45D-06
d= 0,ls=0.0,diis 59 -998.3430316377 4.21D-06 4.24D-05 2.15D-06 743.0
7.83D-05 6.19D-06
d= 0,ls=0.0,diis 60 -998.3430394131 -7.78D-06 8.96D-05 2.21D-06 749.5
2.00D-04 6.42D-06
d= 0,ls=0.0,diis 61 -998.3430369431 2.47D-06 1.62D-03 2.95D-06 755.6
2.13D-03 7.32D-06
d= 0,ls=0.0,diis 62 -998.3425231074 5.14D-04 1.15D-03 1.01D-05 762.5
1.58D-03 2.58D-05
d= 0,ls=0.0,diis 63 -998.3429391887 -4.16D-04 5.70D-04 3.50D-06 769.5
9.08D-04 3.90D-06
d= 0,ls=0.0,diis 64 -998.3430567530 -1.18D-04 6.05D-05 1.60D-06 775.7
9.67D-05 4.59D-06
d= 0,ls=0.0,diis 65 -998.3430700661 -1.33D-05 3.37D-04 1.60D-06 782.0
5.37D-04 4.47D-06
d= 0,ls=0.0,diis 66 -998.3431268425 -5.68D-05 4.24D-04 2.07D-06 790.0
1.15D-03 6.37D-06
d= 0,ls=0.0,diis 67 -998.3431990061 -7.22D-05 5.66D-04 4.63D-06 797.6
1.63D-03 1.41D-05
d= 0,ls=0.0,diis 68 -998.3431750015 2.40D-05 5.94D-04 4.52D-06 804.2
1.08D-03 1.32D-05
d= 0,ls=0.0,diis 69 -998.3430686781 1.06D-04 8.44D-05 2.62D-06 811.0
1.98D-04 7.54D-06
d= 0,ls=0.0,diis 70 -998.3430555630 1.31D-05 1.72D-04 2.73D-06 817.5
3.59D-04 7.73D-06
d= 0,ls=0.0,diis 71 -998.3430933204 -3.78D-05 8.67D-05 3.43D-06 823.6
1.37D-04 9.46D-06
d= 0,ls=0.0,diis 72 -998.3430714664 2.19D-05 3.74D-04 3.56D-06 829.9
5.69D-04 9.52D-06
d= 0,ls=0.0,diis 73 -998.3430094095 6.21D-05 1.00D-03 4.30D-06 836.0
1.49D-03 8.82D-06
d= 0,ls=0.0,diis 74 -998.3427088663 3.01D-04 8.36D-04 1.45D-05 842.3
1.26D-03 2.36D-05
d= 0,ls=0.0,diis 75 -998.3429664607 -2.58D-04 9.52D-05 3.37D-06 848.7
2.00D-04 7.36D-06
d= 0,ls=0.0,diis 76 -998.3429438637 2.26D-05 7.63D-05 3.35D-06 855.1
2.72D-04 7.95D-06
d= 0,ls=0.0,diis 77 -998.3429554308 -1.16D-05 1.04D-04 3.63D-06 861.7
2.75D-04 8.55D-06
d= 0,ls=0.0,diis 78 -998.3429747799 -1.93D-05 5.32D-04 3.26D-06 867.9
8.30D-04 7.10D-06
d= 0,ls=0.0,diis 79 -998.3430779886 -1.03D-04 3.25D-04 2.47D-06 874.1
5.31D-04 7.41D-06
d= 0,ls=0.0,diis 80 -998.3430027113 7.53D-05 5.91D-04 1.99D-06 880.7
9.10D-04 5.96D-06
d= 0,ls=0.0,diis 81 -998.3428496312 1.53D-04 9.11D-05 3.91D-06 886.9
1.47D-04 1.01D-05
d= 0,ls=0.0,diis 82 -998.3428788590 -2.92D-05 1.48D-04 3.21D-06 893.1
2.30D-04 8.25D-06
d= 0,ls=0.0,diis 83 -998.3429197176 -4.09D-05 4.18D-04 2.48D-06 899.2
6.26D-04 6.14D-06
d= 0,ls=0.0,diis 84 -998.3430165643 -9.68D-05 5.55D-04 1.65D-06 905.7
8.21D-04 4.24D-06
d= 0,ls=0.0,diis 85 -998.3428873540 1.29D-04 7.31D-05 2.95D-06 911.9
1.12D-04 7.88D-06
d= 0,ls=0.0,diis 86 -998.3429075269 -2.02D-05 1.37D-04 2.78D-06 918.3
2.17D-04 7.56D-06
d= 0,ls=0.0,diis 87 -998.3429428052 -3.53D-05 7.59D-04 2.53D-06 924.4
1.17D-03 6.95D-06
d= 0,ls=0.0,diis 88 -998.3431238446 -1.81D-04 5.87D-04 2.98D-06 930.6
9.09D-04 8.27D-06
d= 0,ls=0.0,diis 89 -998.3429841293 1.40D-04 4.44D-04 2.34D-06 936.7
6.52D-04 6.56D-06
d= 0,ls=0.0,diis 90 -998.3428717100 1.12D-04 3.72D-04 3.64D-06 943.0
6.07D-04 1.00D-05
d= 0,ls=0.0,diis 91 -998.3429362969 -6.46D-05 1.14D-04 3.03D-06 949.3
2.19D-04 8.12D-06
d= 0,ls=0.0,diis 92 -998.3429520130 -1.57D-05 4.14D-04 2.93D-06 955.7
7.27D-04 7.90D-06
d= 0,ls=0.0,diis 93 -998.3430499537 -9.79D-05 1.63D-04 2.70D-06 962.2
2.80D-04 7.41D-06
d= 0,ls=0.0,diis 94 -998.3430121778 3.78D-05 9.50D-05 2.55D-06 971.2
1.43D-04 7.01D-06
d= 0,ls=0.0,diis 95 -998.3429925109 1.97D-05 1.46D-04 2.58D-06 977.3
2.35D-04 7.07D-06
d= 0,ls=0.0,diis 96 -998.3429677296 2.48D-05 2.87D-04 2.44D-06 983.5
5.17D-04 6.51D-06
d= 0,ls=0.0,diis 97 -998.3428929855 7.47D-05 1.44D-04 3.24D-06 989.7
2.06D-04 8.78D-06
d= 0,ls=0.0,diis 98 -998.3429292289 -3.62D-05 9.43D-05 2.66D-06 996.1
1.52D-04 7.29D-06
d= 0,ls=0.0,diis 99 -998.3429535596 -2.43D-05 2.61D-04 2.32D-06 1002.2
6.95D-04 6.43D-06
d= 0,ls=0.0,diis 100 -998.3428994244 5.41D-05 8.12D-04 3.98D-06 1008.9
1.14D-03 6.46D-06
d= 0,ls=0.0,diis 101 -998.3430826964 -1.83D-04 6.94D-04 3.07D-06 1015.1
1.03D-03 8.30D-06
d= 0,ls=0.0,diis 102 -998.3432563414 -1.74D-04 5.61D-04 1.17D-05 1021.2
8.95D-04 2.59D-05
d= 0,ls=0.0,diis 103 -998.3431160230 1.40D-04 5.30D-04 4.25D-06 1027.8
8.50D-04 1.04D-05
d= 0,ls=0.0,diis 104 -998.3432752992 -1.59D-04 1.14D-04 1.38D-05 1033.9
2.20D-04 2.97D-05
d= 0,ls=0.0,diis 105 -998.3432951791 -1.99D-05 2.72D-05 1.65D-05 1040.4
1.02D-04 3.43D-05
d= 0,ls=0.0,diis 106 -998.3432929490 2.23D-06 2.47D-04 1.81D-05 1046.8
4.82D-04 3.65D-05
d= 0,ls=0.0,diis 107 -998.3432111428 8.18D-05 1.62D-04 1.10D-05 1053.0
4.22D-04 2.33D-05
d= 0,ls=0.0,diis 108 -998.3432143821 -3.24D-06 4.23D-04 1.06D-05 1059.1
7.40D-04 2.28D-05
d= 0,ls=0.0,diis 109 -998.3430920479 1.22D-04 3.61D-04 5.53D-06 1065.2
5.34D-04 1.23D-05
d= 0,ls=0.0,diis 110 -998.3430132132 7.88D-05 5.88D-04 4.32D-06 1073.2
1.18D-03 9.85D-06
d= 0,ls=0.0,diis 111 -998.3431095924 -9.64D-05 1.13D-04 7.62D-06 1079.5
2.05D-04 1.54D-05
d= 0,ls=0.0,diis 112 -998.3430773709 3.22D-05 2.28D-04 7.28D-06 1085.9
3.42D-04 1.45D-05
d= 0,ls=0.0,diis 113 -998.3430267504 5.06D-05 3.47D-04 5.08D-06 1093.7
8.89D-04 1.06D-05
d= 0,ls=0.0,diis 114 -998.3430540257 -2.73D-05 1.09D-03 7.00D-06 1100.3
1.63D-03 1.32D-05
d= 0,ls=0.0,diis 115 -998.3427520859 3.02D-04 1.10D-03 9.78D-06 1106.4
1.71D-03 2.22D-05
d= 0,ls=0.0,diis 116 -998.3430716132 -3.20D-04 3.45D-04 4.09D-06 1112.7
6.93D-04 9.82D-06
d= 0,ls=0.0,diis 117 -998.3431267088 -5.51D-05 2.58D-04 4.76D-06 1118.8
4.53D-04 1.15D-05
d= 0,ls=0.0,diis 118 -998.3430740126 5.27D-05 5.04D-04 3.67D-06 1125.0
9.94D-04 8.93D-06
d= 0,ls=0.0,diis 119 -998.3430054599 6.86D-05 3.91D-04 2.78D-06 1131.2
6.29D-04 6.82D-06
d= 0,ls=0.0,diis 120 -998.3430774591 -7.20D-05 1.16D-04 3.65D-06 1137.3
1.87D-04 8.79D-06
d= 0,ls=0.0,diis 121 -998.3430593632 1.81D-05 3.74D-05 3.28D-06 1143.9
5.71D-05 8.07D-06
d= 0,ls=0.0,diis 122 -998.3430514850 7.88D-06 2.87D-04 3.62D-06 1150.4
4.19D-04 8.62D-06
d= 0,ls=0.0,diis 123 -998.3429896297 6.19D-05 2.50D-04 3.09D-06 1156.6
4.40D-04 7.48D-06
d= 0,ls=0.0,diis 124 -998.3430513426 -6.17D-05 2.08D-04 3.33D-06 1163.1
5.25D-04 7.27D-06
d= 0,ls=0.0,diis 125 -998.3430731329 -2.18D-05 6.57D-04 3.22D-06 1169.2
1.12D-03 7.93D-06
d= 0,ls=0.0,diis 126 -998.3432173103 -1.44D-04 2.73D-04 1.06D-05 1176.7
3.79D-04 2.24D-05
d= 0,ls=0.0,diis 127 -998.3432611209 -4.38D-05 5.00D-04 1.53D-05 1183.3
1.33D-03 2.97D-05
d= 0,ls=0.0,diis 128 -998.3431695415 9.16D-05 4.53D-04 1.32D-05 1189.5
7.75D-04 2.19D-05
d= 0,ls=0.0,diis 129 -998.3430755889 9.40D-05 7.32D-04 3.87D-06 1195.8
1.48D-03 8.52D-06
d= 0,ls=0.0,diis 130 -998.3429693840 1.06D-04 2.97D-04 4.06D-06 1201.9
4.36D-04 7.48D-06
d= 0,ls=0.0,diis 131 -998.3430291810 -5.98D-05 1.15D-03 4.92D-06 1208.8
1.78D-03 8.20D-06
d= 0,ls=0.0,diis 132 -998.3433572913 -3.28D-04 1.33D-04 2.36D-05 1215.4
2.19D-04 4.32D-05
d= 0,ls=0.0,diis 133 -998.3432946802 6.26D-05 9.86D-04 2.06D-05 1221.5
1.52D-03 3.72D-05
d= 0,ls=0.0,diis 134 -998.3430258497 2.69D-04 4.70D-04 7.52D-06 1227.6
6.88D-04 1.14D-05
d= 0,ls=0.0,diis 135 -998.3429180694 1.08D-04 7.08D-04 6.77D-06 1234.0
1.10D-03 1.26D-05
d= 0,ls=0.0,diis 136 -998.3430816024 -1.64D-04 3.01D-04 5.06D-06 1240.1
6.23D-04 1.05D-05
d= 0,ls=0.0,diis 137 -998.3431099626 -2.84D-05 4.20D-04 5.93D-06 1246.2
1.01D-03 1.27D-05
d= 0,ls=0.0,diis 138 -998.3431961775 -8.62D-05 4.90D-04 9.90D-06 1252.4
7.32D-04 2.10D-05
d= 0,ls=0.0,diis 139 -998.3433551878 -1.59D-04 3.49D-04 3.26D-05 1259.4
5.46D-04 5.87D-05
d= 0,ls=0.0,diis 140 -998.3432264064 1.29D-04 7.46D-04 1.41D-05 1265.8
1.16D-03 2.76D-05
d= 0,ls=0.0,diis 141 -998.3430514417 1.75D-04 2.42D-04 4.26D-06 1272.1
4.40D-04 9.79D-06
d= 0,ls=0.0,diis 142 -998.3430915901 -4.01D-05 6.37D-04 5.84D-06 1278.3
1.00D-03 1.31D-05
d= 0,ls=0.0,diis 143 -998.3432708419 -1.79D-04 2.71D-04 1.62D-05 1284.5
3.93D-04 3.29D-05
d= 0,ls=0.0,diis 144 -998.3431879287 8.29D-05 3.46D-04 9.20D-06 1290.9
5.25D-04 1.91D-05
d= 0,ls=0.0,diis 145 -998.3432863850 -9.85D-05 1.85D-03 1.90D-05 1297.7
2.82D-03 3.65D-05
d= 0,ls=0.0,diis 146 -998.3427746068 5.12D-04 2.15D-03 6.67D-06 1303.8
3.24D-03 1.57D-05
d= 0,ls=0.0,diis 147 -998.3433933354 -6.19D-04 2.59D-04 3.56D-05 1311.1
5.14D-04 6.37D-05
d= 0,ls=0.0,diis 148 -998.3435067144 -1.13D-04 1.20D-03 5.70D-05 1317.6
1.83D-03 9.78D-05
d= 0,ls=0.0,diis 149 -998.3430822833 4.24D-04 1.61D-04 3.67D-06 1324.2
4.63D-04 9.07D-06
d= 0,ls=0.0,diis 150 -998.3430940865 -1.18D-05 4.19D-04 3.72D-06 1330.8
6.44D-04 8.52D-06
d= 0,ls=0.0,diis 151 -998.3432080848 -1.14D-04 6.98D-04 7.43D-06 1337.1
1.07D-03 1.71D-05
d= 0,ls=0.0,diis 152 -998.3430284516 1.80D-04 1.58D-05 3.46D-06 1343.2
2.56D-05 8.25D-06
d= 0,ls=0.0,diis 153 -998.3430322798 -3.83D-06 6.86D-06 3.42D-06 1349.7
1.45D-05 8.11D-06
d= 0,ls=0.0,diis 154 -998.3430311237 1.16D-06 7.87D-06 3.36D-06 1356.4
8.89D-06 7.95D-06
d= 0,ls=0.0,diis 155 -998.3430299441 1.18D-06 5.15D-04 3.29D-06 1362.5
7.81D-04 7.84D-06
d= 0,ls=0.0,diis 156 -998.3429062645 1.24D-04 4.08D-04 3.56D-06 1368.7
6.27D-04 8.88D-06
d= 0,ls=0.0,diis 157 -998.3427667548 1.40D-04 3.41D-04 6.81D-06 1375.7
5.55D-04 1.67D-05
d= 0,ls=0.0,diis 158 -998.3428855545 -1.19D-04 3.23D-04 3.56D-06 1381.9
4.91D-04 9.40D-06
d= 0,ls=0.0,diis 159 -998.3429708582 -8.53D-05 8.17D-05 2.62D-06 1388.1
1.36D-04 6.98D-06
d= 0,ls=0.0,diis 160 -998.3429564150 1.44D-05 7.97D-05 2.74D-06 1396.2
1.33D-04 7.18D-06
d= 0,ls=0.0,diis 161 -998.3429753001 -1.89D-05 3.00D-04 2.70D-06 1402.4
7.81D-04 7.07D-06
d= 0,ls=0.0,diis 162 -998.3430026932 -2.74D-05 1.58D-04 1.53D-06 1409.3
2.56D-04 4.60D-06
d= 0,ls=0.0,diis 163 -998.3430392799 -3.66D-05 6.48D-05 1.54D-06 1418.3
1.34D-04 4.62D-06
d= 0,ls=0.0,diis 164 -998.3430259745 1.33D-05 2.93D-04 1.44D-06 1424.8
4.49D-04 3.92D-06
d= 0,ls=0.0,diis 165 -998.3430932317 -6.73D-05 8.65D-04 2.25D-06 1431.1
1.42D-03 6.89D-06
d= 0,ls=0.0,diis 166 -998.3429108189 1.82D-04 5.23D-04 2.88D-06 1438.7
7.89D-04 7.48D-06
d= 0,ls=0.0,diis 167 -998.3430349744 -1.24D-04 1.33D-04 2.16D-06 1445.0
2.07D-04 5.47D-06
d= 0,ls=0.0,diis 168 -998.3430075533 2.74D-05 1.04D-04 2.28D-06 1451.6
1.52D-04 5.35D-06
d= 0,ls=0.0,diis 169 -998.3430290792 -2.15D-05 2.34D-04 2.43D-06 1458.2
5.63D-04 5.23D-06
d= 0,ls=0.0,diis 170 -998.3430064314 2.26D-05 5.54D-04 3.06D-06 1464.3
1.16D-03 6.48D-06
d= 0,ls=0.0,diis 171 -998.3428794067 1.27D-04 4.72D-04 3.56D-06 1472.4
1.04D-03 8.75D-06
d= 0,ls=0.0,diis 172 -998.3429782835 -9.89D-05 1.17D-03 2.42D-06 1478.6
1.79D-03 5.09D-06
d= 0,ls=0.0,diis 173 -998.3432891975 -3.11D-04 4.16D-04 1.04D-05 1485.1
6.57D-04 2.47D-05
d= 0,ls=0.0,diis 174 -998.3431520445 1.37D-04 1.58D-04 4.53D-06 1492.4
2.70D-04 1.10D-05
d= 0,ls=0.0,diis 175 -998.3431078414 4.42D-05 1.08D-04 4.41D-06 1499.8
2.09D-04 1.06D-05
d= 0,ls=0.0,diis 176 -998.3430896063 1.82D-05 1.57D-04 4.01D-06 1506.1
2.66D-04 9.69D-06
d= 0,ls=0.0,diis 177 -998.3430500783 3.95D-05 4.19D-04 3.52D-06 1512.6
7.50D-04 8.44D-06
d= 0,ls=0.0,diis 178 -998.3429730420 7.70D-05 4.87D-04 4.84D-06 1518.7
7.29D-04 1.11D-05
d= 0,ls=0.0,diis 179 -998.3430831247 -1.10D-04 1.98D-04 6.51D-06 1525.9
3.85D-04 1.43D-05
d= 0,ls=0.0,diis 180 -998.3431328348 -4.97D-05 4.77D-04 8.55D-06 1532.4
6.48D-04 1.78D-05
d= 0,ls=0.0,diis 181 -998.3430312998 1.02D-04 4.64D-04 5.69D-06 1539.0
9.42D-04 1.15D-05
d= 0,ls=0.0,diis 182 -998.3430180113 1.33D-05 1.71D-04 6.58D-06 1545.1
2.78D-04 1.28D-05
d= 0,ls=0.0,diis 183 -998.3429774553 4.06D-05 2.03D-04 6.13D-06 1551.3
7.40D-04 1.24D-05
d= 0,ls=0.0,diis 184 -998.3429971454 -1.97D-05 1.07D-03 4.26D-06 1557.5
1.74D-03 6.89D-06
d= 0,ls=0.0,diis 185 -998.3427228411 2.74D-04 5.68D-04 8.96D-06 1563.6
8.16D-04 1.59D-05
d= 0,ls=0.0,diis 186 -998.3424067946 3.16D-04 4.71D-04 2.27D-05 1569.9
1.08D-03 3.53D-05
d= 0,ls=0.0,diis 187 -998.3424724312 -6.56D-05 4.86D-04 2.28D-05 1576.1
1.08D-03 3.22D-05
d= 0,ls=0.0,diis 188 -998.3421242632 3.48D-04 4.08D-04 4.48D-05 1584.0
7.17D-04 5.83D-05
d= 0,ls=0.0,diis 189 -998.3424375830 -3.13D-04 3.40D-04 2.30D-05 1590.6
6.86D-04 2.75D-05
d= 0,ls=0.0,diis 190 -998.3424969419 -5.94D-05 6.10D-04 1.74D-05 1596.7
1.15D-03 2.22D-05
d= 0,ls=0.0,diis 191 -998.3426382441 -1.41D-04 3.19D-04 1.23D-05 1602.9
4.98D-04 1.25D-05
d= 0,ls=0.0,diis 192 -998.3424303676 2.08D-04 8.54D-04 2.21D-05 1609.1
1.33D-03 2.21D-05
d= 0,ls=0.0,diis 193 -998.3428613056 -4.31D-04 3.61D-04 4.75D-06 1615.3
6.84D-04 3.80D-06
d= 0,ls=0.0,diis 194 -998.3429473915 -8.61D-05 4.87D-04 1.74D-06 1624.2
7.67D-04 2.71D-06
d= 0,ls=0.0,diis 195 -998.3430643513 -1.17D-04 3.23D-04 1.33D-06 1631.0
5.09D-04 3.15D-06
d= 0,ls=0.0,diis 196 -998.3429874941 7.69D-05 1.70D-04 1.36D-06 1637.1
3.10D-04 2.81D-06
d= 0,ls=0.0,diis 197 -998.3429510995 3.64D-05 3.27D-04 1.94D-06 1643.2
4.94D-04 5.06D-06
d= 0,ls=0.0,diis 198 -998.3428633656 8.77D-05 5.34D-04 2.95D-06 1650.4
8.15D-04 7.08D-06
d= 0,ls=0.0,diis 199 -998.3429981770 -1.35D-04 3.97D-04 1.84D-06 1656.8
5.95D-04 3.50D-06
d= 0,ls=0.0,diis 200 -998.3430754960 -7.73D-05 1.49D-04 2.00D-06 1663.5
2.79D-04 5.77D-06
d= 0,ls=0.0,diis 201 -998.3430954864 -2.00D-05 7.60D-05 2.30D-06 1669.8
1.24D-04 6.60D-06
d= 0,ls=0.0,diis 202 -998.3430765531 1.89D-05 3.29D-04 2.04D-06 1677.7
5.14D-04 5.94D-06
d= 0,ls=0.0,diis 203 -998.3431400143 -6.35D-05 4.84D-05 3.99D-06 1683.8
7.51D-05 1.02D-05
d= 0,ls=0.0,diis 204 -998.3431304306 9.58D-06 4.92D-05 3.66D-06 1689.9
1.33D-04 9.54D-06
d= 0,ls=0.0,diis 205 -998.3431266653 3.77D-06 6.86D-04 3.94D-06 1696.1
1.06D-03 1.00D-05
d= 0,ls=0.0,diis 206 -998.3433585572 -2.32D-04 2.07D-04 1.58D-05 1702.6
4.29D-04 3.55D-05
d= 0,ls=0.0,diis 207 -998.3432879004 7.07D-05 1.35D-04 1.52D-05 1708.7
2.04D-04 3.16D-05
d= 0,ls=0.0,diis 208 -998.3432497967 3.81D-05 1.05D-03 1.14D-05 1715.2
1.67D-03 2.46D-05
d= 0,ls=0.0,diis 209 -998.3429652571 2.85D-04 1.07D-04 5.88D-06 1721.7
2.91D-04 1.16D-05
d= 0,ls=0.0,diis 210 -998.3429388928 2.64D-05 7.20D-04 6.74D-06 1728.1
1.15D-03 1.31D-05
d= 0,ls=0.0,diis 211 -998.3430954105 -1.57D-04 3.71D-04 9.79D-06 1734.2
7.18D-04 1.79D-05
d= 0,ls=0.0,diis 212 -998.3431912195 -9.58D-05 3.42D-04 1.85D-05 1740.4
5.29D-04 3.13D-05
d= 0,ls=0.0,diis 213 -998.3431015567 8.97D-05 2.57D-04 1.06D-05 1746.6
4.66D-04 1.86D-05
d= 0,ls=0.0,diis 214 -998.3431782828 -7.67D-05 1.86D-04 1.22D-05 1753.7
3.49D-04 2.28D-05
d= 0,ls=0.0,diis 215 -998.3431883958 -1.01D-05 7.37D-04 1.56D-05 1761.2
1.12D-03 2.74D-05
d= 0,ls=0.0,diis 216 -998.3434563011 -2.68D-04 2.46D-04 6.38D-05 1767.6
3.73D-04 1.02D-04
d= 0,ls=0.0,diis 217 -998.3435502641 -9.40D-05 1.67D-04 9.93D-05 1775.0
2.99D-04 1.50D-04
d= 0,ls=0.0,diis 218 -998.3435013622 4.89D-05 1.39D-04 6.78D-05 1781.6
2.71D-04 1.11D-04
d= 0,ls=0.0,diis 219 -998.3434335707 6.78D-05 1.11D-03 5.51D-05 1787.7
1.74D-03 9.08D-05
d= 0,ls=0.0,diis 220 -998.3430638419 3.70D-04 6.25D-04 9.75D-06 1794.4
9.61D-04 1.74D-05
d= 0,ls=0.0,diis 221 -998.3429194256 1.44D-04 7.12D-04 5.84D-06 1800.5
1.16D-03 1.25D-05
d= 0,ls=0.0,diis 222 -998.3430958611 -1.76D-04 2.21D-04 9.69D-06 1806.9
4.67D-04 1.74D-05
d= 0,ls=0.0,diis 223 -998.3431365235 -4.07D-05 8.78D-05 1.16D-05 1814.3
2.04D-04 2.07D-05
d= 0,ls=0.0,diis 224 -998.3431519200 -1.54D-05 1.37D-04 1.43D-05 1820.5
2.53D-04 2.49D-05
d= 0,ls=0.0,diis 225 -998.3431710062 -1.91D-05 1.23D-04 1.59D-05 1826.8
2.35D-04 2.75D-05
d= 0,ls=0.0,diis 226 -998.3431442145 2.68D-05 3.45D-04 1.10D-05 1833.0
6.84D-04 1.98D-05
d= 0,ls=0.0,diis 227 -998.3432340324 -8.98D-05 1.77D-04 2.00D-05 1839.6
3.23D-04 3.44D-05
d= 0,ls=0.0,diis 228 -998.3431842355 4.98D-05 4.01D-04 1.53D-05 1846.0
6.85D-04 2.70D-05
d= 0,ls=0.0,diis 229 -998.3430783562 1.06D-04 2.57D-04 7.19D-06 1852.2
5.96D-04 1.41D-05
d= 0,ls=0.0,diis 230 -998.3430877899 -9.43D-06 5.09D-04 5.75D-06 1858.6
1.09D-03 1.23D-05
d= 0,ls=0.0,diis 231 -998.3429841639 1.04D-04 2.01D-04 3.59D-06 1865.0
4.34D-04 8.27D-06
d= 0,ls=0.0,diis 232 -998.3429532740 3.09D-05 2.72D-04 4.28D-06 1871.1
4.74D-04 9.34D-06
d= 0,ls=0.0,diis 233 -998.3430219610 -6.87D-05 5.95D-04 3.80D-06 1878.1
1.04D-03 8.36D-06
d= 0,ls=0.0,diis 234 -998.3431776704 -1.56D-04 6.73D-05 8.19D-06 1884.3
1.13D-04 1.76D-05
d= 0,ls=0.0,diis 235 -998.3431980205 -2.04D-05 3.48D-04 9.99D-06 1890.5
6.21D-04 2.09D-05
d= 0,ls=0.0,diis 236 -998.3432990644 -1.01D-04 2.84D-04 1.59D-05 1897.1
5.72D-04 3.22D-05
d= 0,ls=0.0,diis 237 -998.3432157637 8.33D-05 6.87D-04 7.15D-06 1903.7
1.05D-03 1.65D-05
d= 0,ls=0.0,diis 238 -998.3434961320 -2.80D-04 8.41D-04 4.20D-05 1909.9
1.45D-03 7.85D-05
d= 0,ls=0.0,diis 239 -998.3431900623 3.06D-04 6.80D-04 1.57D-05 1916.5
1.07D-03 2.83D-05
d= 0,ls=0.0,diis 240 -998.3430385784 1.51D-04 3.14D-04 7.56D-06 1922.8
5.36D-04 1.48D-05
d= 0,ls=0.0,diis 241 -998.3429604347 7.81D-05 4.31D-04 6.85D-06 1930.6
8.04D-04 1.45D-05
d= 0,ls=0.0,diis 242 -998.3428364664 1.24D-04 3.13D-04 8.82D-06 1936.8
5.45D-04 2.02D-05
d= 0,ls=0.0,diis 243 -998.3429334825 -9.70D-05 3.66D-04 3.85D-06 1943.3
8.74D-04 9.16D-06
d= 0,ls=0.0,diis 244 -998.3429587976 -2.53D-05 4.82D-04 3.27D-06 1949.8
9.46D-04 8.26D-06
d= 0,ls=0.0,diis 245 -998.3428440005 1.15D-04 3.55D-05 5.96D-06 1955.9
2.98D-05 1.35D-05
d= 0,ls=0.0,diis 246 -998.3428409132 3.09D-06 4.44D-04 6.92D-06 1961.9
1.00D-03 1.66D-05
d= 0,ls=0.0,diis 247 -998.3429572286 -1.16D-04 6.05D-04 4.05D-06 1968.5
9.43D-04 8.40D-06
d= 0,ls=0.0,diis 248 -998.3430861814 -1.29D-04 1.61D-04 5.05D-06 1974.6
2.84D-04 1.14D-05
d= 0,ls=0.0,diis 249 -998.3430873714 -1.19D-06 1.06D-04 3.37D-06 1980.8
2.88D-04 8.76D-06
d= 0,ls=0.0,diis 250 -998.3430626219 2.47D-05 1.60D-04 4.61D-06 1987.2
3.14D-04 1.04D-05
d= 0,ls=0.0,diis 251 -998.3431030100 -4.04D-05 8.62D-04 5.19D-06 1994.0
1.31D-03 1.19D-05
d= 0,ls=0.0,diis 252 -998.3433877811 -2.85D-04 8.08D-04 2.21D-05 2000.5
1.32D-03 4.67D-05
d= 0,ls=0.0,diis 253 -998.3431102051 2.78D-04 2.54D-04 5.99D-06 2006.6
5.74D-04 1.29D-05
d= 0,ls=0.0,diis 254 -998.3431300771 -1.99D-05 1.38D-04 8.05D-06 2013.2
2.64D-04 1.60D-05
d= 0,ls=0.0,diis 255 -998.3430992825 3.08D-05 3.66D-05 7.49D-06 2019.4
8.07D-05 1.46D-05
d= 0,ls=0.0,diis 256 -998.3431011398 -1.86D-06 2.96D-04 7.69D-06 2025.9
6.27D-04 1.49D-05
d= 0,ls=0.0,diis 257 -998.3430363666 6.48D-05 5.71D-04 7.49D-06 2032.5
8.78D-04 1.43D-05
d= 0,ls=0.0,diis 258 -998.3428948716 1.41D-04 8.19D-04 8.13D-06 2040.5
1.33D-03 1.70D-05
d= 0,ls=0.0,diis 259 -998.3431010349 -2.06D-04 2.21D-04 8.31D-06 2046.6
3.63D-04 1.59D-05
d= 0,ls=0.0,diis 260 -998.3431591768 -5.81D-05 4.49D-05 1.22D-05 2053.0
1.14D-04 2.27D-05
d= 0,ls=0.0,diis 261 -998.3431500017 9.18D-06 7.93D-05 9.62D-06 2059.1
1.49D-04 1.88D-05
d= 0,ls=0.0,diis 262 -998.3431713455 -2.13D-05 2.22D-04 1.10D-05 2065.3
5.04D-04 2.12D-05
d= 0,ls=0.0,diis 263 -998.3431263523 4.50D-05 9.75D-05 5.45D-06 2071.4
2.20D-04 1.25D-05
d= 0,ls=0.0,diis 264 -998.3431511441 -2.48D-05 1.88D-04 6.12D-06 2077.8
3.09D-04 1.43D-05
d= 0,ls=0.0,diis 265 -998.3431930783 -4.19D-05 5.34D-05 8.59D-06 2084.4
1.15D-04 1.94D-05
d= 0,ls=0.0,diis 266 -998.3431869268 6.15D-06 2.20D-05 8.50D-06 2090.6
3.84D-05 1.91D-05
d= 0,ls=0.0,diis 267 -998.3431920696 -5.14D-06 1.32D-04 9.05D-06 2097.1
2.11D-04 2.01D-05
d= 0,ls=0.0,diis 268 -998.3431545073 3.76D-05 1.48D-03 6.84D-06 2103.2
2.34D-03 1.58D-05
d= 0,ls=0.0,diis 269 -998.3427190151 4.35D-04 1.78D-03 1.02D-05 2109.7
2.81D-03 2.70D-05
d= 0,ls=0.0,diis 270 -998.3432530390 -5.34D-04 1.06D-04 1.27D-05 2116.4
1.68D-04 2.75D-05
d= 0,ls=0.0,diis 271 -998.3432918878 -3.88D-05 1.01D-04 1.56D-05 2124.3
1.67D-04 3.34D-05
d= 0,ls=0.0,diis 272 -998.3432535535 3.83D-05 6.53D-05 1.51D-05 2130.5
1.11D-04 3.04D-05
d= 0,ls=0.0,diis 273 -998.3432320120 2.15D-05 1.22D-04 1.39D-05 2136.6
2.37D-04 2.79D-05
d= 0,ls=0.0,diis 274 -998.3432020616 3.00D-05 1.55D-04 1.16D-05 2142.7
2.92D-04 2.33D-05
d= 0,ls=0.0,diis 275 -998.3431575350 4.45D-05 8.25D-05 8.97D-06 2148.9
1.29D-04 1.80D-05
d= 0,ls=0.0,diis 276 -998.3431818024 -2.43D-05 8.04D-05 9.85D-06 2155.4
1.34D-04 2.02D-05
d= 0,ls=0.0,diis 277 -998.3431659143 1.59D-05 6.35D-05 9.27D-06 2161.8
1.03D-04 1.91D-05
d= 0,ls=0.0,diis 278 -998.3431842357 -1.83D-05 5.42D-05 1.06D-05 2168.4
8.33D-05 2.17D-05
d= 0,ls=0.0,diis 279 -998.3431686204 1.56D-05 9.37D-04 1.02D-05 2176.5
1.47D-03 2.07D-05
d= 0,ls=0.0,diis 280 -998.3429329763 2.36D-04 1.71D-04 8.25D-06 2182.6
2.57D-04 1.64D-05
d= 0,ls=0.0,diis 281 -998.3428872116 4.58D-05 7.14D-05 8.09D-06 2189.5
1.02D-04 1.75D-05
d= 0,ls=0.0,diis 282 -998.3428691798 1.80D-05 8.22D-04 7.99D-06 2196.1
1.42D-03 1.80D-05
d= 0,ls=0.0,diis 283 -998.3430374661 -1.68D-04 2.90D-04 8.39D-06 2202.2
7.14D-04 1.67D-05
d= 0,ls=0.0,diis 284 -998.3430327934 4.67D-06 4.88D-04 6.23D-06 2208.5
1.24D-03 1.32D-05
d= 0,ls=0.0,diis 285 -998.3430760601 -4.33D-05 5.57D-04 7.30D-06 2215.0
8.03D-04 1.40D-05
d= 0,ls=0.0,diis 286 -998.3429583673 1.18D-04 8.84D-04 3.84D-06 2221.2
1.95D-03 6.35D-06
d= 0,ls=0.0,diis 287 -998.3430346853 -7.63D-05 3.58D-04 3.92D-06 2227.7
5.74D-04 9.92D-06
d= 0,ls=0.0,diis 288 -998.3429432055 9.15D-05 1.39D-04 3.29D-06 2234.3
2.32D-04 9.10D-06
d= 0,ls=0.0,diis 289 -998.3429097527 3.35D-05 6.37D-04 3.65D-06 2242.0
9.68D-04 9.45D-06
d= 0,ls=0.0,diis 290 -998.3430610696 -1.51D-04 1.42D-04 3.80D-06 2248.2
2.46D-04 9.19D-06
d= 0,ls=0.0,diis 291 -998.3430308589 3.02D-05 8.09D-04 3.87D-06 2254.4
1.46D-03 8.37D-06
d= 0,ls=0.0,diis 292 -998.3431389519 -1.08D-04 8.82D-04 2.55D-05 2260.5
1.40D-03 2.98D-05
d= 0,ls=0.0,diis 293 -998.3434843640 -3.45D-04 1.93D-03 6.80D-05 2267.1
3.05D-03 1.09D-04
d= 0,ls=0.0,diis 294 -998.3429003810 5.84D-04 8.78D-05 8.67D-06 2273.5
1.90D-04 1.44D-05
d= 0,ls=0.0,diis 295 -998.3429051861 -4.81D-06 2.20D-04 1.02D-05 2280.0
4.48D-04 1.58D-05
d= 0,ls=0.0,diis 296 -998.3429543895 -4.92D-05 4.19D-04 8.52D-06 2286.4
8.44D-04 1.39D-05
d= 0,ls=0.0,diis 297 -998.3429052285 4.92D-05 4.81D-04 5.36D-06 2292.6
8.33D-04 1.12D-05
d= 0,ls=0.0,diis 298 -998.3430295750 -1.24D-04 3.15D-04 4.55D-06 2299.2
5.16D-04 1.04D-05
d= 0,ls=0.0,diis 299 -998.3431089093 -7.93D-05 5.57D-05 6.51D-06 2305.5
8.94D-05 1.33D-05
d= 0,ls=0.0,diis 300 -998.3431236631 -1.48D-05 3.30D-04 7.13D-06 2312.8
4.98D-04 1.45D-05
d= 0,ls=0.0,diis 301 -998.3430465875 7.71D-05 9.99D-05 3.33D-06 2319.2
1.31D-04 8.37D-06
d= 0,ls=0.0,diis 302 -998.3430282570 1.83D-05 3.11D-04 2.92D-06 2326.4
4.99D-04 7.56D-06
d= 0,ls=0.0,diis 303 -998.3429543667 7.39D-05 2.55D-04 2.70D-06 2332.5
4.34D-04 7.20D-06
d= 0,ls=0.0,diis 304 -998.3430107337 -5.64D-05 1.14D-04 2.62D-06 2339.3
1.85D-04 6.67D-06
d= 0,ls=0.0,diis 305 -998.3430376517 -2.69D-05 3.43D-04 2.97D-06 2345.7
5.36D-04 7.60D-06
d= 0,ls=0.0,diis 306 -998.3431205586 -8.29D-05 1.20D-04 4.56D-06 2351.9
1.59D-04 1.10D-05
d= 0,ls=0.0,diis 307 -998.3431311881 -1.06D-05 1.61D-04 4.77D-06 2358.4
3.17D-04 1.23D-05
d= 0,ls=0.0,diis 308 -998.3431053249 2.59D-05 4.01D-04 3.04D-06 2364.8
6.93D-04 8.72D-06
d= 0,ls=0.0,diis 309 -998.3430549531 5.04D-05 8.67D-04 2.64D-06 2372.0
1.52D-03 7.29D-06
d= 0,ls=0.0,diis 310 -998.3429114936 1.43D-04 9.82D-05 3.78D-06 2379.1
2.00D-04 7.15D-06
d= 0,ls=0.0,diis 311 -998.3429001766 1.13D-05 3.01D-04 3.72D-06 2385.7
7.34D-04 7.24D-06
d= 0,ls=0.0,diis 312 -998.3429252770 -2.51D-05 4.14D-04 7.91D-06 2392.1
8.23D-04 1.06D-05
d= 0,ls=0.0,diis 313 -998.3429399264 -1.46D-05 1.09D-03 3.19D-06 2399.5
1.57D-03 8.25D-06
d= 0,ls=0.0,diis 314 -998.3425105397 4.29D-04 8.35D-04 1.41D-05 2406.5
1.44D-03 2.95D-05
d= 0,ls=0.0,diis 315 -998.3427518308 -2.41D-04 6.10D-04 5.87D-06 2413.1
1.06D-03 1.56D-05
d= 0,ls=0.0,diis 316 -998.3429211503 -1.69D-04 4.52D-04 4.64D-06 2419.3
7.34D-04 6.86D-06
d= 0,ls=0.0,diis 317 -998.3430286464 -1.07D-04 3.38D-04 3.48D-06 2427.2
7.06D-04 6.25D-06
d= 0,ls=0.0,diis 318 -998.3430141204 1.45D-05 4.15D-04 2.78D-06 2433.4
7.03D-04 6.61D-06
d= 0,ls=0.0,diis 319 -998.3430054345 8.69D-06 1.78D-04 4.34D-06 2440.3
2.94D-04 6.29D-06
d= 0,ls=0.0,diis 320 -998.3429638157 4.16D-05 6.69D-05 3.61D-06 2446.8
1.34D-04 7.17D-06
d= 0,ls=0.0,diis 321 -998.3429603223 3.49D-06 4.09D-04 3.23D-06 2452.9
7.10D-04 7.00D-06
d= 0,ls=0.0,diis 322 -998.3430320860 -7.18D-05 4.31D-04 4.34D-06 2459.3
6.85D-04 5.15D-06
d= 0,ls=0.0,diis 323 -998.3429331535 9.89D-05 2.35D-04 4.08D-06 2465.9
4.77D-04 6.28D-06
d= 0,ls=0.0,diis 324 -998.3429556266 -2.25D-05 7.33D-04 5.40D-06 2472.1
1.19D-03 5.63D-06
d= 0,ls=0.0,diis 325 -998.3431283262 -1.73D-04 8.62D-04 3.80D-06 2479.3
1.50D-03 7.30D-06
d= 0,ls=0.0,diis 326 -998.3432082768 -8.00D-05 1.07D-03 5.16D-06 2488.5
1.48D-03 1.37D-05
d= 0,ls=0.0,diis 327 -998.3429634116 2.45D-04 9.62D-04 2.98D-06 2494.7
1.49D-03 5.63D-06
d= 0,ls=0.0,diis 328 -998.3426227718 3.41D-04 1.33D-03 1.21D-05 2501.4
1.87D-03 2.85D-05
d= 0,ls=0.0,diis 329 -998.3430343040 -4.12D-04 3.09D-04 2.15D-06 2508.1
5.71D-04 6.01D-06
d= 0,ls=0.0,diis 330 -998.3430495656 -1.53D-05 5.54D-04 2.26D-06 2514.4
1.01D-03 6.51D-06
d= 0,ls=0.0,diis 331 -998.3431206411 -7.11D-05 1.79D-04 5.24D-06 2520.6
3.77D-04 1.22D-05
d= 0,ls=0.0,diis 332 -998.3430992337 2.14D-05 4.45D-04 4.77D-06 2526.7
7.01D-04 1.14D-05
d= 0,ls=0.0,diis 333 -998.3430174890 8.17D-05 4.66D-04 3.70D-06 2532.9
6.70D-04 8.92D-06
d= 0,ls=0.0,diis 334 -998.3429096065 1.08D-04 3.98D-04 5.09D-06 2539.4
6.24D-04 1.15D-05
d= 0,ls=0.0,diis 335 -998.3430077478 -9.81D-05 2.53D-04 3.19D-06 2545.9
4.41D-04 8.08D-06
d= 0,ls=0.0,diis 336 -998.3430668372 -5.91D-05 8.05D-05 2.76D-06 2552.4
1.45D-04 7.62D-06
d= 0,ls=0.0,diis 337 -998.3430495259 1.73D-05 1.39D-04 2.14D-06 2558.5
1.72D-04 5.88D-06
d= 0,ls=0.0,diis 338 -998.3430693885 -1.99D-05 2.18D-04 2.18D-06 2564.6
2.57D-04 6.16D-06
d= 0,ls=0.0,diis 339 -998.3430299710 3.94D-05 3.91D-05 2.00D-06 2571.5
6.56D-05 5.21D-06
d= 0,ls=0.0,diis 340 -998.3430269754 3.00D-06 5.99D-04 1.96D-06 2578.2
9.19D-04 4.87D-06
d= 0,ls=0.0,diis 341 -998.3428756989 1.51D-04 6.79D-04 3.78D-06 2584.9
1.15D-03 8.50D-06
d= 0,ls=0.0,diis 342 -998.3430319622 -1.56D-04 8.72D-04 2.75D-06 2592.9
1.44D-03 6.23D-06
d= 0,ls=0.0,diis 343 -998.3432735610 -2.42D-04 4.65D-04 9.45D-06 2599.9
8.52D-04 2.26D-05
d= 0,ls=0.0,diis 344 -998.3431516667 1.22D-04 1.84D-04 4.98D-06 2606.6
2.19D-04 1.22D-05
d= 0,ls=0.0,diis 345 -998.3431901719 -3.85D-05 1.53D-05 1.01D-05 2612.7
2.25D-05 2.09D-05
d= 0,ls=0.0,diis 346 -998.3431858327 4.34D-06 5.32D-05 9.80D-06 2618.8
5.39D-05 2.04D-05
d= 0,ls=0.0,diis 347 -998.3431952530 -9.42D-06 7.81D-05 1.07D-05 2625.9
1.07D-04 2.20D-05
d= 0,ls=0.0,diis 348 -998.3431750566 2.02D-05 2.97D-04 9.30D-06 2634.7
4.60D-04 1.93D-05
d= 0,ls=0.0,diis 349 -998.3432704516 -9.54D-05 3.35D-05 1.66D-05 2641.6
4.00D-05 3.27D-05
d= 0,ls=0.0,diis 350 -998.3432797940 -9.34D-06 1.39D-04 1.78D-05 2647.9
2.57D-04 3.45D-05
d= 0,ls=0.0,diis 351 -998.3432546569 2.51D-05 1.36D-03 1.72D-05 2654.1
2.27D-03 3.25D-05
d= 0,ls=0.0,diis 352 -998.3428744614 3.80D-04 7.35D-04 7.49D-06 2660.2
1.19D-03 1.63D-05
d= 0,ls=0.0,diis 353 -998.3430401545 -1.66D-04 1.75D-04 6.74D-06 2666.6
2.76D-04 1.33D-05
d= 0,ls=0.0,diis 354 -998.3430788626 -3.87D-05 1.45D-04 5.93D-06 2673.0
1.34D-04 1.26D-05
d= 0,ls=0.0,diis 355 -998.3430616637 1.72D-05 1.62D-04 5.15D-06 2679.4
3.09D-04 1.11D-05
d= 0,ls=0.0,diis 356 -998.3430492594 1.24D-05 2.11D-04 5.09D-06 2685.6
2.61D-04 1.07D-05
d= 0,ls=0.0,diis 357 -998.3430158855 3.34D-05 2.17D-04 4.77D-06 2692.5
4.51D-04 1.05D-05
d= 0,ls=0.0,diis 358 -998.3430405894 -2.47D-05 3.61D-04 4.85D-06 2701.4
6.25D-04 1.09D-05
d= 0,ls=0.0,diis 359 -998.3429558683 8.47D-05 5.34D-05 4.62D-06 2707.6
8.62D-05 1.12D-05
d= 0,ls=0.0,diis 360 -998.3429416592 1.42D-05 4.05D-04 4.76D-06 2714.0
5.47D-04 1.17D-05
d= 0,ls=0.0,diis 361 -998.3430213105 -7.97D-05 1.32D-03 4.89D-06 2720.1
2.09D-03 1.09D-05
d= 0,ls=0.0,diis 362 -998.3434336642 -4.12D-04 1.47D-03 1.95D-05 2726.2
2.43D-03 4.66D-05
d= 0,ls=0.0,diis 363 -998.3429484222 4.85D-04 6.96D-04 7.10D-06 2734.5
1.16D-03 1.35D-05
d= 0,ls=0.0,diis 364 -998.3427279706 2.20D-04 2.98D-04 1.32D-05 2742.5
4.44D-04 2.69D-05
d= 0,ls=0.0,diis 365 -998.3426606040 6.74D-05 2.71D-04 1.44D-05 2748.9
7.11D-04 3.12D-05
d= 0,ls=0.0,diis 366 -998.3427556456 -9.50D-05 9.02D-04 1.01D-05 2755.0
1.43D-03 2.14D-05
d= 0,ls=0.0,diis 367 -998.3430141845 -2.59D-04 4.80D-05 6.01D-06 2763.0
1.28D-04 1.20D-05
d= 0,ls=0.0,diis 368 -998.3430129960 1.19D-06 5.26D-04 6.10D-06 2769.4
8.80D-04 1.19D-05
d= 0,ls=0.0,diis 369 -998.3428692447 1.44D-04 4.05D-04 6.83D-06 2775.9
6.64D-04 1.47D-05
d= 0,ls=0.0,diis 370 -998.3427124865 1.57D-04 3.22D-04 1.02D-05 2782.8
5.40D-04 2.31D-05
d= 0,ls=0.0,diis 371 -998.3428477113 -1.35D-04 2.05D-04 7.82D-06 2788.9
2.77D-04 1.69D-05
d= 0,ls=0.0,diis 372 -998.3428972639 -4.96D-05 1.96D-04 6.48D-06 2795.4
3.25D-04 1.38D-05
d= 0,ls=0.0,diis 373 -998.3429504385 -5.32D-05 1.60D-04 2.66D-06 2802.0
2.30D-04 7.07D-06
d= 0,ls=0.0,diis 374 -998.3429862050 -3.58D-05 4.44D-04 2.13D-06 2808.6
7.21D-04 3.96D-06
d= 0,ls=0.0,diis 375 -998.3430963822 -1.10D-04 4.39D-04 2.06D-06 2814.7
7.50D-04 5.78D-06
d= 0,ls=0.0,diis 376 -998.3429838553 1.13D-04 8.59D-04 1.95D-06 2821.3
1.43D-03 5.01D-06
d= 0,ls=0.0,diis 377 -998.3426774609 3.06D-04 9.29D-05 8.90D-06 2827.5
1.58D-04 2.20D-05
d= 0,ls=0.0,diis 378 -998.3427229704 -4.55D-05 1.01D-05 7.46D-06 2833.7
1.32D-05 1.91D-05
d= 0,ls=0.0,diis 379 -998.3427268895 -3.92D-06 1.57D-05 7.31D-06 2840.0
2.41D-05 1.87D-05
d= 0,ls=0.0,diis 380 -998.3427339177 -7.03D-06 6.87D-04 7.09D-06 2846.1
1.12D-03 1.82D-05
d= 0,ls=0.0,diis 381 -998.3429650121 -2.31D-04 1.71D-04 2.21D-06 2853.2
3.07D-04 6.06D-06
d= 0,ls=0.0,diis 382 -998.3430028956 -3.79D-05 5.00D-05 1.98D-06 2862.5
9.63D-05 5.47D-06
d= 0,ls=0.0,diis 383 -998.3429932418 9.65D-06 4.51D-04 1.98D-06 2868.6
8.42D-04 5.44D-06
d= 0,ls=0.0,diis 384 -998.3428798837 1.13D-04 4.80D-04 3.12D-06 2875.5
8.99D-04 7.86D-06
d= 0,ls=0.0,diis 385 -998.3430039219 -1.24D-04 7.47D-04 2.12D-06 2882.0
1.23D-03 4.96D-06
d= 0,ls=0.0,diis 386 -998.3432088707 -2.05D-04 1.41D-03 4.65D-06 2888.4
2.30D-03 1.31D-05
d= 0,ls=0.0,diis 387 -998.3428068143 4.02D-04 1.05D-04 5.20D-06 2894.5
1.91D-04 1.25D-05
d= 0,ls=0.0,diis 388 -998.3428401033 -3.33D-05 2.51D-04 4.35D-06 2900.6
3.61D-04 1.09D-05
d= 0,ls=0.0,diis 389 -998.3427991776 4.09D-05 8.39D-04 5.42D-06 2908.8
1.32D-03 1.33D-05
d= 0,ls=0.0,diis 390 -998.3430365684 -2.37D-04 1.48D-04 2.57D-06 2914.9
2.10D-04 6.76D-06
d= 0,ls=0.0,diis 391 -998.3430382461 -1.68D-06 8.66D-05 2.73D-06 2921.0
1.46D-04 7.33D-06
d= 0,ls=0.0,diis 392 -998.3430267155 1.15D-05 1.18D-04 2.85D-06 2927.2
2.21D-04 7.48D-06
d= 0,ls=0.0,diis 393 -998.3430206739 6.04D-06 3.64D-04 2.65D-06 2933.9
5.79D-04 7.00D-06
d= 0,ls=0.0,diis 394 -998.3430207407 -6.69D-08 3.48D-04 2.66D-06 2940.4
5.00D-04 7.19D-06
d= 0,ls=0.0,diis 395 -998.3429962974 2.44D-05 2.38D-04 2.82D-06 2946.5
3.98D-04 7.43D-06
d= 0,ls=0.0,diis 396 -998.3429427088 5.36D-05 6.49D-04 3.26D-06 2952.7
1.02D-03 7.85D-06
d= 0,ls=0.0,diis 397 -998.3430577513 -1.15D-04 1.51D-03 2.18D-06 2958.9
2.37D-03 4.98D-06
d= 0,ls=0.0,diis 398 -998.3436510649 -5.93D-04 1.15D-03 7.45D-05 2966.0
1.80D-03 1.31D-04
d= 0,ls=0.0,diis 399 -998.3431551888 4.96D-04 1.27D-03 8.01D-06 2972.8
2.01D-03 1.70D-05
d= 0,ls=0.0,diis 400 -998.3430502491 1.05D-04 8.88D-05 5.50D-06 2979.3
1.10D-04 1.07D-05
d= 0,ls=0.0,diis 401 -998.3430387527 1.15D-05 9.32D-04 5.42D-06 2985.4
1.32D-03 1.04D-05
d= 0,ls=0.0,diis 402 -998.3430800974 -4.13D-05 2.97D-04 6.55D-06 2991.9
4.79D-04 1.31D-05
d= 0,ls=0.0,diis 403 -998.3431134939 -3.34D-05 2.37D-04 7.02D-06 2998.1
4.29D-04 1.44D-05
d= 0,ls=0.0,diis 404 -998.3430559147 5.76D-05 1.91D-04 5.39D-06 3004.4
3.06D-04 1.10D-05
d= 0,ls=0.0,diis 405 -998.3430330377 2.29D-05 1.12D-03 5.25D-06 3010.9
1.60D-03 1.06D-05
d= 0,ls=0.0,diis 406 -998.3432883341 -2.55D-04 4.03D-04 3.36D-05 3017.4
5.97D-04 5.49D-05
d= 0,ls=0.0,diis 407 -998.3432226114 6.57D-05 3.98D-04 3.24D-05 3023.9
5.21D-04 4.84D-05
d= 0,ls=0.0,diis 408 -998.3431958022 2.68D-05 1.10D-03 2.50D-05 3030.1
1.76D-03 3.85D-05
d= 0,ls=0.0,diis 409 -998.3429244416 2.71D-04 4.46D-04 4.44D-06 3036.2
5.25D-04 1.19D-05
d= 0,ls=0.0,diis 410 -998.3428194132 1.05D-04 7.69D-04 7.56D-06 3042.4
1.46D-03 1.83D-05
d= 0,ls=0.0,diis 411 -998.3430180620 -1.99D-04 2.21D-04 7.70D-06 3048.9
2.67D-04 1.36D-05
d= 0,ls=0.0,diis 412 -998.3429864878 3.16D-05 5.06D-05 5.26D-06 3055.6
4.28D-05 1.09D-05
d= 0,ls=0.0,diis 413 -998.3429925864 -6.10D-06 1.87D-05 5.13D-06 3061.8
3.31D-05 1.08D-05
d= 0,ls=0.0,diis 414 -998.3429893949 3.19D-06 4.57D-04 5.05D-06 3068.5
6.40D-04 1.07D-05
d= 0,ls=0.0,diis 415 -998.3429996024 -1.02D-05 5.53D-04 4.36D-06 3075.2
5.24D-04 9.36D-06
d= 0,ls=0.0,diis 416 -998.3429935646 6.04D-06 5.65D-04 3.87D-06 3081.4
8.49D-04 7.23D-06
d= 0,ls=0.0,diis 417 -998.3431029847 -1.09D-04 2.34D-04 4.75D-06 3088.4
2.16D-04 9.82D-06
d= 0,ls=0.0,diis 418 -998.3430860077 1.70D-05 7.54D-04 5.60D-06 3094.9
7.75D-04 1.09D-05
d= 0,ls=0.0,diis 419 -998.3431786886 -9.27D-05 1.07D-03 1.74D-05 3102.6
1.10D-03 2.74D-05
d= 0,ls=0.0,diis 420 -998.3430738596 1.05D-04 2.05D-03 4.75D-05 3110.4
1.97D-03 4.88D-05
d= 0,ls=0.0,diis 421 -998.3427515668 3.22D-04 1.34D-03 2.20D-05 3119.6
1.19D-03 3.31D-05
d= 0,ls=0.0,diis 422 -998.3429039788 -1.52D-04 4.06D-04 7.70D-06 3127.5
2.95D-04 1.08D-05
d= 0,ls=0.0,diis 423 -998.3429326150 -2.86D-05 3.98D-04 6.50D-06 3133.9
5.13D-04 8.06D-06
d= 0,ls=0.0,diis 424 -998.3429108366 2.18D-05 2.28D-04 6.19D-06 3140.3
2.81D-04 7.68D-06
d= 0,ls=0.0,diis 425 -998.3429501981 -3.94D-05 7.92D-04 4.77D-06 3148.4
8.87D-04 6.28D-06
d= 0,ls=0.0,diis 426 -998.3430313782 -8.12D-05 8.04D-04 3.84D-06 3154.5
1.24D-03 5.47D-06
d= 0,ls=0.0,diis 427 -998.3432074027 -1.76D-04 6.00D-04 5.93D-06 3160.6
5.36D-04 1.34D-05
d= 0,ls=0.0,diis 428 -998.3431403279 6.71D-05 1.10D-04 4.87D-06 3166.7
1.40D-04 1.11D-05
d= 0,ls=0.0,diis 429 -998.3431418034 -1.48D-06 6.04D-05 5.76D-06 3174.0
2.96D-05 1.21D-05
d= 0,ls=0.0,diis 430 -998.3431433399 -1.54D-06 7.11D-04 5.28D-06 3180.8
4.54D-04 1.11D-05
d= 0,ls=0.0,diis 431 -998.3430931714 5.02D-05 1.04D-03 6.44D-06 3187.0
5.28D-04 1.18D-05
d= 0,ls=0.0,diis 432 -998.3430765190 1.67D-05 2.05D-04 1.11D-05 3193.1
2.81D-04 1.80D-05
d= 0,ls=0.0,diis 433 -998.3431021709 -2.57D-05 4.95D-04 1.52D-05 3200.2
7.40D-04 2.53D-05
d= 0,ls=0.0,diis 434 -998.3430405202 6.17D-05 7.27D-04 1.09D-05 3206.4
1.32D-03 1.86D-05
d= 0,ls=0.0,diis 435 -998.3428604525 1.80D-04 1.25D-03 8.47D-06 3212.6
7.31D-04 1.45D-05
d= 0,ls=0.0,diis 436 -998.3429621000 -1.02D-04 1.70D-03 4.14D-06 3218.7
1.34D-03 6.73D-06
d= 0,ls=0.0,diis 437 -998.3431398483 -1.78D-04 7.87D-04 8.04D-06 3224.8
3.93D-04 1.48D-05
d= 0,ls=0.0,diis 438 -998.3432126767 -7.28D-05 8.19D-04 1.23D-05 3231.0
1.11D-03 2.05D-05
d= 0,ls=0.0,diis 439 -998.3430406785 1.72D-04 1.68D-04 1.13D-05 3238.1
2.77D-04 1.89D-05
d= 0,ls=0.0,diis 440 -998.3430055318 3.51D-05 3.55D-04 1.10D-05 3244.4
4.88D-04 1.86D-05
d= 0,ls=0.0,diis 441 -998.3429666566 3.89D-05 3.50D-04 1.08D-05 3250.8
4.37D-04 1.91D-05
d= 0,ls=0.0,diis 442 -998.3430119803 -4.53D-05 5.52D-04 1.55D-05 3257.0
1.56D-04 2.59D-05
d= 0,ls=0.0,diis 443 -998.3430064684 5.51D-06 8.26D-04 7.50D-06 3263.1
3.22D-04 1.18D-05
d= 0,ls=0.0,diis 444 -998.3429704292 3.60D-05 2.42D-04 7.46D-06 3269.5
2.32D-04 1.11D-05
d= 0,ls=0.0,diis 445 -998.3429912109 -2.08D-05 1.81D-03 8.30D-06 3275.7
1.41D-03 1.30D-05
d= 0,ls=0.0,diis 446 -998.3428633595 1.28D-04 1.36D-03 1.18D-05 3281.9
1.24D-03 1.75D-05
d= 0,ls=0.0,diis 447 -998.3429893650 -1.26D-04 2.99D-03 8.66D-06 3288.0
3.21D-03 1.26D-05
d= 0,ls=0.0,diis 448 -998.3428622022 1.27D-04 3.68D-04 5.11D-05 3295.0
4.38D-04 6.62D-05
d= 0,ls=0.0,diis 449 -998.3429258893 -6.37D-05 3.56D-04 5.41D-05 3301.2
4.71D-04 7.29D-05
d= 0,ls=0.0,diis 450 -998.3429924669 -6.66D-05 2.83D-04 4.80D-05 3307.3
1.47D-04 6.70D-05
d= 0,ls=0.0,diis 451 -998.3430097265 -1.73D-05 8.33D-04 4.00D-05 3313.8
8.99D-04 5.68D-05
d= 0,ls=0.0,diis 452 -998.3430831047 -7.34D-05 5.65D-04 1.79D-05 3319.9
1.67D-04 2.74D-05
d= 0,ls=0.0,diis 453 -998.3430813722 1.73D-06 1.90D-04 1.65D-05 3327.5
1.09D-04 2.73D-05
d= 0,ls=0.0,diis 454 -998.3430816991 -3.27D-07 2.17D-03 1.57D-05 3333.9
1.16D-03 2.58D-05
d= 0,ls=0.0,diis 455 -998.3431526333 -7.09D-05 1.11D-03 3.27D-05 3341.0
2.79D-04 4.70D-05
d= 0,ls=0.0,diis 456 -998.3431414625 1.12D-05 1.91D-03 2.11D-05 3347.2
1.63D-03 3.21D-05
d= 0,ls=0.0,diis 457 -998.3430599076 8.16D-05 5.21D-04 2.06D-05 3353.7
5.00D-04 1.21D-05
d= 0,ls=0.0,diis 458 -998.3430313287 2.86D-05 4.45D-04 1.11D-05 3360.2
7.00D-04 5.85D-06
d= 0,ls=0.0,diis 459 -998.3429269393 1.04D-04 1.11D-03 4.75D-06 3366.4
5.85D-04 4.02D-06
d= 0,ls=0.0,diis 460 -998.3429268836 5.57D-08 1.93D-03 5.58D-06 3372.5
4.53D-04 4.61D-06
d= 0,ls=0.0,diis 461 -998.3429173565 9.53D-06 7.57D-04 1.41D-05 3378.7
9.23D-04 9.05D-06
d= 0,ls=0.0,diis 462 -998.3430483682 -1.31D-04 7.43D-04 1.91D-05 3384.9
3.69D-04 7.91D-06
d= 0,ls=0.0,diis 463 -998.3430933984 -4.50D-05 1.27D-03 9.64D-06 3391.0
6.76D-04 3.83D-06
d= 0,ls=0.0,diis 464 -998.3431609051 -6.75D-05 5.10D-04 6.87D-06 3397.6
6.67D-04 4.72D-06
d= 0,ls=0.0,diis 465 -998.3431853308 -2.44D-05 1.04D-03 5.50D-06 3404.0
5.04D-04 7.82D-06
d= 0,ls=0.0,diis 466 -998.3431291746 5.62D-05 1.44D-03 6.33D-06 3410.4
1.52D-03 5.88D-06
d= 0,ls=0.0,diis 467 -998.3429344058 1.95D-04 7.47D-04 1.14D-05 3418.2
3.65D-04 9.63D-06
d= 0,ls=0.0,diis 468 -998.3429887742 -5.44D-05 8.25D-04 2.05D-05 3425.0
3.28D-04 1.94D-05
d= 0,ls=0.0,diis 469 -998.3429425256 4.62D-05 1.23D-03 3.63D-05 3433.1
8.68D-04 3.29D-05
d= 0,ls=0.0,diis 470 -998.3428501540 9.24D-05 1.51D-03 3.36D-05 3442.1
6.76D-04 2.52D-05
d= 0,ls=0.0,diis 471 -998.3429624414 -1.12D-04 2.29D-04 1.94D-05 3448.6
1.55D-04 1.70D-05
d= 0,ls=0.0,diis 472 -998.3429813398 -1.89D-05 1.43D-03 2.31D-05 3457.5
6.17D-04 1.96D-05
d= 0,ls=0.0,diis 473 -998.3429268404 5.45D-05 7.99D-04 9.33D-06 3463.6
4.74D-04 7.85D-06
d= 0,ls=0.0,diis 474 -998.3428802304 4.66D-05 7.17D-04 1.04D-05 3471.6
1.30D-03 9.12D-06
d= 0,ls=0.0,diis 475 -998.3429032786 -2.30D-05 2.07D-03 2.47D-05 3477.7
1.18D-03 1.96D-05
d= 0,ls=0.0,diis 476 -998.3430710718 -1.68D-04 3.21D-04 5.34D-05 3483.9
1.97D-04 4.79D-05
d= 0,ls=0.0,diis 477 -998.3430297228 4.13D-05 3.16D-04 6.54D-05 3491.8
3.97D-04 6.77D-05
d= 0,ls=0.0,diis 478 -998.3430421714 -1.24D-05 6.94D-04 6.21D-05 3498.1
1.78D-04 6.12D-05
d= 0,ls=0.0,diis 479 -998.3430417445 4.27D-07 1.64D-04 7.41D-05 3504.5
8.87D-05 7.99D-05
d= 0,ls=0.0,diis 480 -998.3430384535 3.29D-06 4.25D-03 7.02D-05 3511.0
7.66D-04 7.63D-05
d= 0,ls=0.0,diis 481 -998.3430946510 -5.62D-05 2.39D-03 1.10D-05 3517.4
9.97D-04 8.87D-06
d= 0,ls=0.0,diis 482 -998.3430901535 4.50D-06 3.41D-03 4.11D-05 3524.0
1.43D-03 3.61D-05
d= 0,ls=0.0,diis 483 -998.3430927160 -2.56D-06 1.55D-03 1.91D-05 3530.1
3.47D-04 1.08D-05
d= 0,ls=0.0,diis 484 -998.3430547670 3.79D-05 9.53D-04 4.15D-05 3536.7
2.44D-04 2.96D-05
d= 0,ls=0.0,diis 485 -998.3430202229 3.45D-05 1.20D-03 5.71D-05 3544.2
6.58D-04 4.82D-05
d= 0,ls=0.0,diis 486 -998.3431102084 -9.00D-05 2.83D-03 3.94D-05 3550.5
1.50D-03 2.59D-05
d= 0,ls=0.0,diis 487 -998.3429747191 1.35D-04 5.00D-04 3.92D-05 3556.9
3.60D-04 3.39D-05
d= 0,ls=0.0,diis 488 -998.3430002194 -2.55D-05 5.54D-04 5.40D-05 3563.5
6.93D-04 4.62D-05
d= 0,ls=0.0,diis 489 -998.3429395294 6.07D-05 1.32D-04 2.37D-05 3569.6
1.86D-04 1.53D-05
d= 0,ls=0.0,diis 490 -998.3429645224 -2.50D-05 6.48D-04 2.31D-05 3576.2
1.34D-04 1.56D-05
d= 0,ls=0.0,diis 491 -998.3429703825 -5.86D-06 2.92D-04 2.27D-05 3582.4
1.99D-04 1.78D-05
d= 0,ls=0.0,diis 492 -998.3429597163 1.07D-05 5.63D-04 1.89D-05 3588.9
9.79D-04 1.67D-05
d= 0,ls=0.0,diis 493 -998.3430213675 -6.17D-05 6.80D-04 7.07D-06 3595.1
7.24D-04 5.33D-06
d= 0,ls=0.0,diis 494 -998.3429224582 9.89D-05 5.96D-04 2.63D-06 3603.0
2.27D-04 7.54D-06
d= 0,ls=0.0,diis 495 -998.3429053004 1.72D-05 1.50D-03 3.45D-06 3609.2
7.42D-04 1.03D-05
d= 0,ls=0.0,diis 496 -998.3430181484 -1.13D-04 4.00D-04 8.32D-06 3615.3
6.26D-04 4.27D-06
d= 0,ls=0.0,diis 497 -998.3430524311 -3.43D-05 4.68D-04 2.58D-06 3624.3
6.04D-04 1.90D-06
d= 0,ls=0.0,diis 498 -998.3431213150 -6.89D-05 4.93D-04 2.44D-06 3630.4
6.78D-04 3.08D-06
d= 0,ls=0.0,diis 499 -998.3430601261 6.12D-05 1.54D-03 2.13D-06 3636.5
1.50D-03 4.37D-06
d= 0,ls=0.0,diis 500 -998.3429049693 1.55D-04 9.52D-04 9.08D-06 3643.8
1.24D-03 8.11D-06
d= 0,ls=0.0,diis 501 -998.3430651854 -1.60D-04 4.71D-04 4.42D-06 3650.0
7.04D-04 3.68D-06
d= 0,ls=0.0,diis 502 -998.3431703163 -1.05D-04 4.46D-04 4.76D-06 3656.1
3.68D-04 5.87D-06
d= 0,ls=0.0,diis 503 -998.3431261407 4.42D-05 6.40D-04 3.03D-06 3664.1
1.02D-03 4.74D-06
d= 0,ls=0.0,diis 504 -998.3429782052 1.48D-04 5.55D-04 1.91D-06 3670.8
6.69D-04 5.22D-06
d= 0,ls=0.0,diis 505 -998.3430729199 -9.47D-05 6.67D-04 2.21D-06 3676.9
9.52D-04 4.52D-06
d= 0,ls=0.0,diis 506 -998.3432129990 -1.40D-04 7.16D-04 4.20D-06 3683.6
1.14D-03 1.06D-05
d= 0,ls=0.0,diis 507 -998.3430453648 1.68D-04 1.76D-04 1.99D-06 3689.9
2.09D-04 4.73D-06
d= 0,ls=0.0,diis 508 -998.3430206210 2.47D-05 2.03D-04 2.20D-06 3696.0
3.04D-04 5.10D-06
d= 0,ls=0.0,diis 509 -998.3430610331 -4.04D-05 3.24D-04 2.24D-06 3702.8
2.95D-04 5.18D-06
d= 0,ls=0.0,diis 510 -998.3430517894 9.24D-06 4.73D-04 2.18D-06 3709.7
5.84D-04 6.39D-06
d= 0,ls=0.0,diis 511 -998.3430193330 3.25D-05 3.99D-04 2.82D-06 3716.2
4.32D-04 6.32D-06
d= 0,ls=0.0,diis 512 -998.3430577353 -3.84D-05 2.70D-04 2.72D-06 3722.3
3.73D-04 6.14D-06
d= 0,ls=0.0,diis 513 -998.3430428018 1.49D-05 7.80D-04 3.46D-06 3728.7
9.19D-04 6.68D-06
d= 0,ls=0.0,diis 514 -998.3429512988 9.15D-05 8.15D-04 4.28D-06 3734.9
1.31D-03 8.97D-06
d= 0,ls=0.0,diis 515 -998.3431325092 -1.81D-04 5.86D-04 4.96D-06 3741.0
8.83D-04 1.08D-05
d= 0,ls=0.0,diis 516 -998.3433060040 -1.73D-04 1.74D-04 1.25D-05 3748.3
1.58D-04 2.82D-05
d= 0,ls=0.0,diis 517 -998.3433003237 5.68D-06 9.55D-05 1.24D-05 3754.4
1.44D-04 2.72D-05
d= 0,ls=0.0,diis 518 -998.3432692386 3.11D-05 4.24D-04 1.03D-05 3763.7
6.56D-04 2.29D-05
d= 0,ls=0.0,diis 519 -998.3434317959 -1.63D-04 8.21D-05 3.10D-05 3770.3
1.22D-04 5.97D-05
d= 0,ls=0.0,diis 520 -998.3434288687 2.93D-06 6.43D-05 3.06D-05 3777.8
9.81D-05 5.93D-05
d= 0,ls=0.0,diis 521 -998.3434581575 -2.93D-05 1.27D-03 3.60D-05 3784.6
1.67D-03 6.83D-05
d= 0,ls=0.0,diis 522 -998.3431211090 3.37D-04 1.81D-04 7.05D-06 3791.0
2.07D-04 1.38D-05
d= 0,ls=0.0,diis 523 -998.3431010961 2.00D-05 3.95D-04 5.12D-06 3797.2
3.62D-04 1.06D-05
d= 0,ls=0.0,diis 524 -998.3430768440 2.43D-05 8.30D-04 4.31D-06 3803.3
1.33D-03 9.45D-06
d= 0,ls=0.0,diis 525 -998.3428597077 2.17D-04 7.24D-04 6.30D-06 3809.7
1.07D-03 1.43D-05
d= 0,ls=0.0,diis 526 -998.3430319465 -1.72D-04 8.09D-04 5.30D-06 3816.3
9.77D-04 1.05D-05
d= 0,ls=0.0,diis 527 -998.3431467848 -1.15D-04 5.87D-04 5.55D-06 3824.0
5.26D-04 1.22D-05
d= 0,ls=0.0,diis 528 -998.3432297807 -8.30D-05 3.00D-04 8.11D-06 3830.1
3.58D-04 1.84D-05
d= 0,ls=0.0,diis 529 -998.3433010456 -7.13D-05 8.40D-04 1.46D-05 3836.7
6.30D-04 3.06D-05
d= 0,ls=0.0,diis 530 -998.3433607315 -5.97D-05 4.75D-04 2.00D-05 3843.2
7.41D-04 4.01D-05
d= 0,ls=0.0,diis 531 -998.3432126974 1.48D-04 9.79D-04 8.64D-06 3849.9
6.49D-04 1.79D-05
d= 0,ls=0.0,diis 532 -998.3431711268 4.16D-05 1.89D-04 5.02D-06 3856.0
2.86D-04 1.10D-05
d= 0,ls=0.0,diis 533 -998.3431307106 4.04D-05 5.85D-04 3.89D-06 3862.2
7.29D-04 8.20D-06
d= 0,ls=0.0,diis 534 -998.3431268096 3.90D-06 1.14D-03 6.40D-06 3868.5
8.30D-04 1.15D-05
d= 0,ls=0.0,diis 535 -998.3431476517 -2.08D-05 4.47D-04 4.64D-06 3875.1
5.70D-04 8.96D-06
d= 0,ls=0.0,diis 536 -998.3430774831 7.02D-05 3.53D-04 4.38D-06 3881.5
6.77D-04 8.70D-06
d= 0,ls=0.0,diis 537 -998.3430065520 7.09D-05 5.62D-04 5.59D-06 3887.7
7.40D-04 1.07D-05
d= 0,ls=0.0,diis 538 -998.3431000783 -9.35D-05 4.40D-04 6.09D-06 3893.8
5.25D-04 1.11D-05
d= 0,ls=0.0,diis 539 -998.3431276180 -2.75D-05 3.72D-04 5.76D-06 3900.2
3.46D-04 9.76D-06
d= 0,ls=0.0,diis 540 -998.3431354217 -7.80D-06 1.17D-03 6.40D-06 3906.4
8.56D-04 1.10D-05
d= 0,ls=0.0,diis 541 -998.3431323253 3.10D-06 1.68D-03 3.61D-06 3913.6
1.17D-03 7.77D-06
d= 0,ls=0.0,diis 542 -998.3433228651 -1.91D-04 3.65D-03 1.11D-05 3920.6
3.09D-03 2.45D-05
d= 0,ls=0.0,diis 543 -998.3430289908 2.94D-04 4.89D-04 1.13D-05 3926.8
6.97D-04 1.16D-05
d= 0,ls=0.0,diis 544 -998.3430682436 -3.93D-05 2.98D-04 6.40D-06 3933.4
1.92D-04 8.84D-06
d= 0,ls=0.0,diis 545 -998.3430427703 2.55D-05 6.14D-04 7.79D-06 3939.7
1.05D-03 1.03D-05
d= 0,ls=0.0,diis 546 -998.3430621717 -1.94D-05 6.17D-05 1.16D-05 3945.8
1.15D-04 1.30D-05
d= 0,ls=0.0,diis 547 -998.3430695519 -7.38D-06 1.43D-04 1.14D-05 3953.5
1.92D-04 1.24D-05
d= 0,ls=0.0,diis 548 -998.3430556268 1.39D-05 1.36D-04 1.20D-05 3959.6
1.71D-04 1.18D-05
d= 0,ls=0.0,diis 549 -998.3430783660 -2.27D-05 2.89D-04 1.05D-05 3967.0
1.29D-04 1.06D-05
d= 0,ls=0.0,diis 550 -998.3430680624 1.03D-05 1.94D-04 9.77D-06 3973.1
1.04D-04 1.19D-05
d= 0,ls=0.0,diis 551 -998.3430550835 1.30D-05 1.66D-03 1.07D-05 3979.6
1.17D-03 1.28D-05
d= 0,ls=0.0,diis 552 -998.3431157487 -6.07D-05 1.62D-03 3.02D-05 3985.8
1.69D-03 2.81D-05
d= 0,ls=0.0,diis 553 -998.3435552392 -4.39D-04 1.67D-03 2.78D-05 3992.0
2.37D-03 5.64D-05
d= 0,ls=0.0,diis 554 -998.3432879043 2.67D-04 1.44D-03 1.43D-05 3998.2
3.13D-04 2.70D-05
d= 0,ls=0.0,diis 555 -998.3432789988 8.91D-06 3.67D-04 1.06D-05 4004.7
7.93D-04 2.11D-05
d= 0,ls=0.0,diis 556 -998.3433799553 -1.01D-04 1.03D-03 2.02D-05 4011.2
1.69D-03 3.81D-05
d= 0,ls=0.0,diis 557 -998.3432249380 1.55D-04 6.90D-04 6.09D-06 4017.3
8.37D-04 1.08D-05
d= 0,ls=0.0,diis 558 -998.3432042952 2.06D-05 7.31D-04 2.63D-06 4024.7
5.69D-04 6.43D-06
d= 0,ls=0.0,diis 559 -998.3432240081 -1.97D-05 2.55D-04 3.18D-06 4031.7
1.82D-04 9.05D-06
d= 0,ls=0.0,diis 560 -998.3432207267 3.28D-06 2.19D-04 3.06D-06 4037.8
3.90D-04 8.72D-06
d= 0,ls=0.0,diis 561 -998.3431710742 4.97D-05 5.54D-04 2.48D-06 4043.9
6.36D-04 8.23D-06
d= 0,ls=0.0,diis 562 -998.3430961963 7.49D-05 8.50D-04 1.68D-06 4050.6
9.80D-04 4.70D-06
d= 0,ls=0.0,diis 563 -998.3429631485 1.33D-04 2.46D-04 3.25D-06 4056.6
2.18D-04 8.12D-06
d= 0,ls=0.0,diis 564 -998.3429926834 -2.95D-05 8.32D-04 2.85D-06 4062.8
1.15D-03 7.06D-06
d= 0,ls=0.0,diis 565 -998.3431448900 -1.52D-04 1.47D-03 2.73D-06 4068.9
1.65D-03 6.63D-06
d= 0,ls=0.0,diis 566 -998.3435116720 -3.67D-04 2.09D-04 4.25D-05 4076.7
2.05D-04 7.66D-05
d= 0,ls=0.0,diis 567 -998.3435407653 -2.91D-05 1.82D-04 5.61D-05 4083.7
1.49D-04 9.48D-05
d= 0,ls=0.0,diis 568 -998.3434934569 4.73D-05 3.04D-04 4.48D-05 4090.0
2.20D-04 7.76D-05
d= 0,ls=0.0,diis 569 -998.3434252593 6.82D-05 3.47D-04 3.33D-05 4097.6
3.65D-04 5.91D-05
d= 0,ls=0.0,diis 570 -998.3433286758 9.66D-05 4.49D-04 2.02D-05 4104.2
4.27D-04 3.72D-05
d= 0,ls=0.0,diis 571 -998.3432367364 9.19D-05 3.67D-04 1.20D-05 4110.6
3.96D-04 2.24D-05
d= 0,ls=0.0,diis 572 -998.3431723477 6.44D-05 3.91D-04 6.10D-06 4116.7
3.54D-04 1.22D-05
d= 0,ls=0.0,diis 573 -998.3431282445 4.41D-05 3.88D-04 4.41D-06 4122.9
4.68D-04 8.99D-06
d= 0,ls=0.0,diis 574 -998.3430739209 5.43D-05 2.30D-04 3.78D-06 4131.8
2.99D-04 7.79D-06
d= 0,ls=0.0,diis 575 -998.3430396845 3.42D-05 2.94D-04 3.70D-06 4138.0
3.76D-04 7.70D-06
d= 0,ls=0.0,diis 576 -998.3430818820 -4.22D-05 3.83D-04 3.33D-06 4144.2
6.95D-04 6.94D-06
d= 0,ls=0.0,diis 577 -998.3431660408 -8.42D-05 2.68D-04 6.96D-06 4150.6
2.58D-04 1.24D-05
d= 0,ls=0.0,diis 578 -998.3431543926 1.16D-05 1.39D-04 7.15D-06 4156.8
7.55D-05 1.27D-05
d= 0,ls=0.0,diis 579 -998.3431445354 9.86D-06 1.54D-04 6.50D-06 4163.6
1.33D-04 1.17D-05
d= 0,ls=0.0,diis 580 -998.3431274393 1.71D-05 8.61D-04 5.48D-06 4170.0
1.66D-04 1.00D-05
d= 0,ls=0.0,diis 581 -998.3431507634 -2.33D-05 7.90D-04 3.40D-06 4176.1
3.10D-04 7.31D-06
d= 0,ls=0.0,diis 582 -998.3431910592 -4.03D-05 4.93D-04 4.13D-06 4183.9
3.85D-04 8.81D-06
d= 0,ls=0.0,diis 583 -998.3431332731 5.78D-05 1.20D-03 3.34D-06 4190.0
3.41D-04 5.54D-06
d= 0,ls=0.0,diis 584 -998.3431176409 1.56D-05 1.29D-03 2.59D-06 4198.0
1.76D-03 4.86D-06
d= 0,ls=0.0,diis 585 -998.3428632548 2.54D-04 1.73D-03 7.06D-06 4207.1
2.09D-03 1.38D-05
d= 0,ls=0.0,diis 586 -998.3431770384 -3.14D-04 1.57D-04 3.85D-06 4213.6
2.61D-04 8.58D-06
d= 0,ls=0.0,diis 587 -998.3432162553 -3.92D-05 4.44D-04 5.14D-06 4219.7
7.00D-04 1.07D-05
d= 0,ls=0.0,diis 588 -998.3431152928 1.01D-04 2.25D-04 2.69D-06 4226.2
1.95D-04 5.04D-06
d= 0,ls=0.0,diis 589 -998.3431413118 -2.60D-05 1.61D-04 3.47D-06 4232.7
5.17D-05 7.42D-06
d= 0,ls=0.0,diis 590 -998.3431350214 6.29D-06 3.11D-04 3.92D-06 4239.3
1.56D-04 8.30D-06
d= 0,ls=0.0,diis 591 -998.3431514437 -1.64D-05 4.30D-04 4.33D-06 4246.8
2.18D-04 9.14D-06
d= 0,ls=0.0,diis 592 -998.3431473027 4.14D-06 2.78D-04 3.96D-06 4253.4
3.32D-04 8.39D-06
d= 0,ls=0.0,diis 593 -998.3431946079 -4.73D-05 5.78D-04 6.20D-06 4259.8
3.78D-04 1.27D-05
d= 0,ls=0.0,diis 594 -998.3431581050 3.65D-05 1.62D-04 4.59D-06 4265.9
1.33D-04 9.56D-06
d= 0,ls=0.0,diis 595 -998.3431404864 1.76D-05 1.32D-03 4.01D-06 4272.1
1.47D-03 8.43D-06
d= 0,ls=0.0,diis 596 -998.3429431334 1.97D-04 4.39D-04 5.04D-06 4278.2
4.73D-04 1.10D-05
d= 0,ls=0.0,diis 597 -998.3430176023 -7.45D-05 5.82D-04 3.22D-06 4284.3
3.87D-04 6.87D-06
d= 0,ls=0.0,diis 598 -998.3430666049 -4.90D-05 3.41D-04 2.81D-06 4290.4
4.75D-04 6.30D-06
d= 0,ls=0.0,diis 599 -998.3431267025 -6.01D-05 1.04D-04 3.14D-06 4297.8
3.98D-05 6.79D-06
d= 0,ls=0.0,diis 600 -998.3431290449 -2.34D-06 2.98D-04 3.35D-06 4304.3
1.38D-04 7.27D-06
d= 0,ls=0.0,diis 601 -998.3431447805 -1.57D-05 1.94D-04 3.39D-06 4311.4
1.41D-04 7.39D-06
d= 0,ls=0.0,diis 602 -998.3431634787 -1.87D-05 2.59D-04 4.30D-06 4318.0
1.65D-04 9.23D-06
d= 0,ls=0.0,diis 603 -998.3431878758 -2.44D-05 1.38D-04 5.16D-06 4324.5
1.16D-04 1.10D-05
d= 0,ls=0.0,diis 604 -998.3431882274 -3.52D-07 2.67D-04 5.12D-06 4331.3
3.41D-04 1.09D-05
d= 0,ls=0.0,diis 605 -998.3432443115 -5.61D-05 2.22D-04 9.27D-06 4337.8
2.13D-04 1.84D-05
d= 0,ls=0.0,diis 606 -998.3432142548 3.01D-05 1.28D-03 7.43D-06 4344.0
1.19D-03 1.48D-05
d= 0,ls=0.0,diis 607 -998.3430519675 1.62D-04 1.36D-03 2.88D-06 4350.1
6.33D-04 6.39D-06
d= 0,ls=0.0,diis 608 -998.3429500956 1.02D-04 1.40D-03 5.56D-06 4356.5
2.38D-04 1.01D-05
d= 0,ls=0.0,diis 609 -998.3429833304 -3.32D-05 4.34D-04 3.79D-06 4362.9
4.71D-04 7.61D-06
d= 0,ls=0.0,diis 610 -998.3430359553 -5.26D-05 3.55D-04 3.11D-06 4369.0
8.66D-05 6.76D-06
d= 0,ls=0.0,diis 611 -998.3430293301 6.63D-06 4.91D-05 3.13D-06 4375.8
7.52D-05 6.68D-06
d= 0,ls=0.0,diis 612 -998.3430225678 6.76D-06 2.14D-04 3.15D-06 4382.3
3.93D-04 6.52D-06
d= 0,ls=0.0,diis 613 -998.3430612160 -3.86D-05 6.85D-04 2.27D-06 4388.4
3.31D-04 5.27D-06
d= 0,ls=0.0,diis 614 -998.3430229366 3.83D-05 1.83D-04 3.03D-06 4396.0
1.37D-04 5.58D-06
d= 0,ls=0.0,diis 615 -998.3430391580 -1.62D-05 1.30D-04 2.88D-06 4402.5
1.56D-04 5.29D-06
d= 0,ls=0.0,diis 616 -998.3430303238 8.83D-06 2.25D-03 3.08D-06 4408.9
2.61D-03 5.80D-06
d= 0,ls=0.0,diis 617 -998.3435429477 -5.13D-04 1.75D-03 3.23D-05 4415.2
2.16D-03 6.53D-05
d= 0,ls=0.0,diis 618 -998.3431030143 4.40D-04 7.82D-05 3.52D-06 4421.3
1.07D-04 7.49D-06
d= 0,ls=0.0,diis 619 -998.3430976652 5.35D-06 7.08D-04 3.90D-06 4427.4
3.74D-04 8.06D-06
d= 0,ls=0.0,diis 620 -998.3430555385 4.21D-05 2.25D-04 4.45D-06 4434.0
3.25D-04 8.84D-06
d= 0,ls=0.0,diis 621 -998.3430685824 -1.30D-05 5.44D-04 3.95D-06 4441.6
2.41D-04 8.00D-06
d= 0,ls=0.0,diis 622 -998.3430514638 1.71D-05 2.70D-04 4.16D-06 4448.0
4.67D-04 8.46D-06
d= 0,ls=0.0,diis 623 -998.3430268396 2.46D-05 3.92D-04 4.60D-06 4454.9
3.09D-04 9.84D-06
d= 0,ls=0.0,diis 624 -998.3430317803 -4.94D-06 5.90D-04 5.00D-06 4461.4
5.00D-04 1.02D-05
d= 0,ls=0.0,diis 625 -998.3429652133 6.66D-05 8.18D-04 6.64D-06 4467.9
4.77D-04 1.37D-05
d= 0,ls=0.0,diis 626 -998.3430141209 -4.89D-05 1.42D-04 5.30D-06 4474.2
1.45D-04 1.06D-05
d= 0,ls=0.0,diis 627 -998.3429934571 2.07D-05 1.94D-03 5.70D-06 4480.4
2.81D-03 1.17D-05
d= 0,ls=0.0,diis 628 -998.3433809483 -3.87D-04 1.39D-03 2.36D-05 4486.8
5.34D-04 4.33D-05
d= 0,ls=0.0,diis 629 -998.3433148290 6.61D-05 1.23D-03 1.44D-05 4493.3
6.36D-04 2.94D-05
d= 0,ls=0.0,diis 630 -998.3434513224 -1.36D-04 2.36D-03 2.75D-05 4499.4
1.77D-03 5.41D-05
d= 0,ls=0.0,diis 631 -998.3431126070 3.39D-04 1.15D-03 3.79D-06 4505.6
9.00D-04 7.95D-06
d= 0,ls=0.0,diis 632 -998.3430004971 1.12D-04 1.06D-03 5.56D-06 4512.0
1.28D-03 1.16D-05
d= 0,ls=0.0,diis 633 -998.3431689913 -1.68D-04 3.39D-04 5.70D-06 4518.2
2.57D-04 1.21D-05
d= 0,ls=0.0,diis 634 -998.3432058219 -3.68D-05 3.66D-04 8.26D-06 4524.3
3.52D-04 1.72D-05
d= 0,ls=0.0,diis 635 -998.3431593560 4.65D-05 7.23D-04 5.69D-06 4531.1
3.51D-04 1.21D-05
d= 0,ls=0.0,diis 636 -998.3431413194 1.80D-05 3.01D-04 4.88D-06 4537.2
2.17D-04 1.03D-05
d= 0,ls=0.0,diis 637 -998.3431540990 -1.28D-05 7.28D-04 5.02D-06 4543.7
3.30D-04 1.07D-05
d= 0,ls=0.0,diis 638 -998.3431668727 -1.28D-05 2.40D-04 4.64D-06 4549.9
9.78D-05 9.87D-06
d= 0,ls=0.0,diis 639 -998.3431586241 8.25D-06 2.94D-04 4.22D-06 4556.1
4.12D-04 8.91D-06
d= 0,ls=0.0,diis 640 -998.3431064396 5.22D-05 7.51D-04 3.25D-06 4562.6
8.87D-04 6.60D-06
d= 0,ls=0.0,diis 641 -998.3429923644 1.14D-04 7.50D-04 2.97D-06 4569.0
1.06D-03 7.55D-06
d= 0,ls=0.0,diis 642 -998.3431275345 -1.35D-04 7.73D-04 3.24D-06 4575.1
1.02D-03 7.26D-06
d= 0,ls=0.0,diis 643 -998.3429954066 1.32D-04 2.99D-04 3.44D-06 4581.3
4.36D-04 7.98D-06
d= 0,ls=0.0,diis 644 -998.3429293974 6.60D-05 2.90D-04 4.87D-06 4587.4
2.68D-04 1.21D-05
d= 0,ls=0.0,diis 645 -998.3429475093 -1.81D-05 3.16D-04 4.69D-06 4594.3
1.56D-04 1.11D-05
d= 0,ls=0.0,diis 646 -998.3429506241 -3.11D-06 1.75D-04 4.44D-06 4600.4
7.84D-05 1.06D-05
d= 0,ls=0.0,diis 647 -998.3429358090 1.48D-05 6.41D-04 5.14D-06 4607.5
5.59D-04 1.22D-05
d= 0,ls=0.0,diis 648 -998.3429160699 1.97D-05 2.79D-04 5.62D-06 4614.1
3.87D-04 1.45D-05
d= 0,ls=0.0,diis 649 -998.3428397418 7.63D-05 1.30D-03 7.25D-06 4620.2
6.60D-04 2.04D-05
d= 0,ls=0.0,diis 650 -998.3427620803 7.77D-05 3.79D-04 8.24D-06 4626.7
2.12D-04 2.16D-05
d= 0,ls=0.0,diis 651 -998.3427699831 -7.90D-06 1.24D-03 7.89D-06 4633.2
1.88D-03 2.11D-05
d= 0,ls=0.0,diis 652 -998.3430673792 -2.97D-04 8.28D-04 1.37D-06 4639.7
7.79D-04 3.31D-06
d= 0,ls=0.0,diis 653 -998.3431429134 -7.55D-05 9.10D-04 3.36D-06 4646.3
6.21D-04 5.82D-06
d= 0,ls=0.0,diis 654 -998.3430892763 5.36D-05 1.83D-04 2.06D-06 4652.5
1.23D-04 3.69D-06
d= 0,ls=0.0,diis 655 -998.3430967024 -7.43D-06 7.96D-04 2.60D-06 4658.6
2.05D-04 4.26D-06
d= 0,ls=0.0,diis 656 -998.3431189532 -2.23D-05 5.70D-04 2.26D-06 4666.6
3.32D-04 4.43D-06
d= 0,ls=0.0,diis 657 -998.3430828697 3.61D-05 9.51D-04 2.33D-06 4672.8
5.96D-04 3.87D-06
d= 0,ls=0.0,diis 658 -998.3430769278 5.94D-06 3.90D-04 3.88D-06 4680.3
4.51D-04 6.40D-06
d= 0,ls=0.0,diis 659 -998.3430217920 5.51D-05 2.18D-05 4.23D-06 4687.2
4.27D-05 7.10D-06
d= 0,ls=0.0,diis 660 -998.3430240851 -2.29D-06 7.94D-04 4.41D-06 4693.4
9.55D-04 7.11D-06
d= 0,ls=0.0,diis 661 -998.3431162324 -9.21D-05 2.16D-03 2.19D-06 4699.5
1.27D-03 4.82D-06
d= 0,ls=0.0,diis 662 -998.3430285335 8.77D-05 6.44D-04 3.32D-06 4706.1
7.07D-04 5.61D-06
d= 0,ls=0.0,diis 663 -998.3429403375 8.82D-05 9.06D-04 5.56D-06 4712.2
1.22D-03 9.36D-06
d= 0,ls=0.0,diis 664 -998.3431002876 -1.60D-04 8.91D-04 4.35D-06 4718.3
3.14D-04 3.61D-06
d= 0,ls=0.0,diis 665 -998.3431157597 -1.55D-05 6.95D-04 2.33D-06 4725.1
5.08D-04 4.38D-06
d= 0,ls=0.0,diis 666 -998.3431499439 -3.42D-05 5.69D-04 2.44D-06 4731.3
3.72D-04 4.76D-06
d= 0,ls=0.0,diis 667 -998.3431163705 3.36D-05 3.60D-04 1.79D-06 4739.1
4.75D-04 3.85D-06
d= 0,ls=0.0,diis 668 -998.3430597778 5.66D-05 2.97D-04 1.47D-06 4745.2
1.27D-04 3.47D-06
d= 0,ls=0.0,diis 669 -998.3430686034 -8.83D-06 1.59D-04 1.67D-06 4751.4
1.98D-04 4.11D-06
d= 0,ls=0.0,diis 670 -998.3430510939 1.75D-05 4.56D-04 1.66D-06 4758.5
5.14D-04 3.60D-06
d= 0,ls=0.0,diis 671 -998.3431088064 -5.77D-05 3.22D-04 2.12D-06 4765.7
3.90D-04 4.03D-06
d= 0,ls=0.0,diis 672 -998.3431579161 -4.91D-05 1.73D-03 2.33D-06 4772.1
1.92D-03 5.43D-06
d= 0,ls=0.0,diis 673 -998.3428798662 2.78D-04 1.37D-03 6.03D-06 4778.2
1.74D-03 1.08D-05
d= 0,ls=0.0,diis 674 -998.3431373928 -2.58D-04 7.32D-04 3.55D-06 4784.3
2.40D-04 5.33D-06
d= 0,ls=0.0,diis 675 -998.3431511629 -1.38D-05 6.31D-04 2.75D-06 4790.5
4.85D-04 4.72D-06
d= 0,ls=0.0,diis 676 -998.3431074703 4.37D-05 8.08D-04 2.33D-06 4796.8
5.33D-04 3.74D-06
d= 0,ls=0.0,diis 677 -998.3431232286 -1.58D-05 5.00D-04 2.68D-06 4803.2
4.27D-04 4.46D-06
d= 0,ls=0.0,diis 678 -998.3431154928 7.74D-06 5.09D-04 2.62D-06 4809.7
5.09D-04 4.68D-06
d= 0,ls=0.0,diis 679 -998.3431116385 3.85D-06 2.13D-04 3.18D-06 4817.7
3.48D-04 4.91D-06
d= 0,ls=0.0,diis 680 -998.3431538303 -4.22D-05 1.04D-03 3.66D-06 4823.9
1.31D-03 6.06D-06
d= 0,ls=0.0,diis 681 -998.3433979850 -2.44D-04 5.35D-04 1.82D-05 4830.2
4.19D-04 3.60D-05
d= 0,ls=0.0,diis 682 -998.3433723044 2.57D-05 3.73D-04 1.87D-05 4836.7
4.71D-04 3.55D-05
d= 0,ls=0.0,diis 683 -998.3432709620 1.01D-04 1.36D-03 8.65D-06 4843.2
2.03D-03 1.79D-05
d= 0,ls=0.0,diis 684 -998.3430167042 2.54D-04 3.43D-04 6.14D-06 4849.7
5.08D-04 1.12D-05
d= 0,ls=0.0,diis 685 -998.3429619696 5.47D-05 5.92D-04 7.68D-06 4856.3
7.87D-04 1.46D-05
d= 0,ls=0.0,diis 686 -998.3430613978 -9.94D-05 2.86D-04 4.38D-06 4862.7
2.59D-04 8.24D-06
d= 0,ls=0.0,diis 687 -998.3430846283 -2.32D-05 5.09D-04 4.28D-06 4870.6
4.42D-04 7.94D-06
d= 0,ls=0.0,diis 688 -998.3430636266 2.10D-05 1.13D-03 3.78D-06 4876.8
9.54D-04 7.32D-06
d= 0,ls=0.0,diis 689 -998.3430537562 9.87D-06 5.63D-04 4.51D-06 4882.9
6.16D-04 8.20D-06
d= 0,ls=0.0,diis 690 -998.3429743459 7.94D-05 5.07D-04 5.59D-06 4889.1
4.18D-04 1.09D-05
d= 0,ls=0.0,diis 691 -998.3429938728 -1.95D-05 1.13D-04 5.86D-06 4895.2
2.44D-04 1.08D-05
d= 0,ls=0.0,diis 692 -998.3429904964 3.38D-06 4.59D-04 5.40D-06 4901.4
5.11D-04 1.08D-05
d= 0,ls=0.0,diis 693 -998.3430418713 -5.14D-05 3.78D-04 3.46D-06 4907.5
5.15D-04 7.16D-06
d= 0,ls=0.0,diis 694 -998.3431061926 -6.43D-05 2.78D-04 3.23D-06 4914.2
2.04D-04 6.70D-06
d= 0,ls=0.0,diis 695 -998.3431230664 -1.69D-05 7.56D-04 3.82D-06 4920.8
1.07D-03 7.88D-06
d= 0,ls=0.0,diis 696 -998.3432349026 -1.12D-04 1.33D-03 1.07D-05 4927.0
4.52D-04 1.95D-05
d= 0,ls=0.0,diis 697 -998.3433170156 -8.21D-05 5.65D-04 2.18D-05 4933.2
4.03D-04 3.62D-05
d= 0,ls=0.0,diis 698 -998.3432401560 7.69D-05 8.75D-04 1.12D-05 4939.5
3.39D-04 1.94D-05
d= 0,ls=0.0,diis 699 -998.3433011359 -6.10D-05 5.82D-04 2.07D-05 4945.7
7.49D-04 3.41D-05
d= 0,ls=0.0,diis 700 -998.3434119869 -1.11D-04 1.60D-03 5.42D-05 4952.6
1.40D-03 8.09D-05
d= 0,ls=0.0,diis 701 -998.3431588608 2.53D-04 5.52D-04 5.76D-06 4958.7
3.02D-04 1.20D-05
d= 0,ls=0.0,diis 702 -998.3431914035 -3.25D-05 9.58D-04 6.87D-06 4965.1
1.27D-03 1.42D-05
d= 0,ls=0.0,diis 703 -998.3430949722 9.64D-05 6.67D-04 2.63D-06 4971.5
1.02D-03 6.00D-06
d= 0,ls=0.0,diis 704 -998.3430670430 2.79D-05 2.10D-04 4.04D-06 4977.9
4.61D-04 8.33D-06
d= 0,ls=0.0,diis 705 -998.3430399087 2.71D-05 4.52D-04 4.24D-06 4985.0
5.14D-04 8.79D-06
d= 0,ls=0.0,diis 706 -998.3430915132 -5.16D-05 4.20D-04 5.52D-06 4991.1
5.13D-04 1.00D-05
d= 0,ls=0.0,diis 707 -998.3431539700 -6.25D-05 1.53D-04 8.98D-06 4997.5
7.78D-05 1.53D-05
d= 0,ls=0.0,diis 708 -998.3431444417 9.53D-06 1.55D-03 7.65D-06 5004.0
1.19D-03 1.35D-05
d= 0,ls=0.0,diis 709 -998.3430204113 1.24D-04 1.13D-03 1.70D-06 5011.1
8.10D-04 2.31D-06
d= 0,ls=0.0,diis 710 -998.3430125634 7.85D-06 8.90D-04 6.99D-06 5018.3
4.16D-04 7.28D-06
d= 0,ls=0.0,diis 711 -998.3430690405 -5.65D-05 2.73D-04 2.60D-06 5024.5
4.05D-04 4.93D-06
d= 0,ls=0.0,diis 712 -998.3430574386 1.16D-05 3.65D-04 1.57D-06 5030.9
5.95D-04 4.15D-06
d= 0,ls=0.0,diis 713 -998.3430347194 2.27D-05 6.30D-04 2.10D-06 5038.3
8.69D-04 5.05D-06
d= 0,ls=0.0,diis 714 -998.3430749202 -4.02D-05 7.41D-04 2.08D-06 5044.8
8.06D-04 5.13D-06
d= 0,ls=0.0,diis 715 -998.3431202854 -4.54D-05 1.42D-04 4.16D-06 5051.2
1.01D-04 7.68D-06
d= 0,ls=0.0,diis 716 -998.3431251184 -4.83D-06 1.01D-03 4.22D-06 5057.7
6.32D-04 7.79D-06
d= 0,ls=0.0,diis 717 -998.3431709575 -4.58D-05 6.75D-04 5.93D-06 5063.9
8.83D-04 8.85D-06
d= 0,ls=0.0,diis 718 -998.3430802354 9.07D-05 1.97D-03 3.88D-06 5070.1
1.01D-03 4.16D-06
d= 0,ls=0.0,diis 719 -998.3431038577 -2.36D-05 4.29D-04 1.29D-05 5076.7
6.41D-04 1.57D-05
d= 0,ls=0.0,diis 720 -998.3430344112 6.94D-05 5.60D-04 8.49D-06 5083.1
4.17D-04 1.02D-05
d= 0,ls=0.0,diis 721 -998.3430853201 -5.09D-05 5.75D-04 8.59D-06 5089.3
3.19D-04 9.39D-06
d= 0,ls=0.0,diis 722 -998.3431186813 -3.34D-05 1.36D-03 6.54D-06 5095.4
1.41D-03 6.72D-06
d= 0,ls=0.0,diis 723 -998.3433396504 -2.21D-04 9.04D-04 1.23D-05 5101.6
1.46D-03 2.38D-05
d= 0,ls=0.0,diis 724 -998.3431392371 2.00D-04 6.44D-04 3.53D-06 5107.7
7.40D-04 6.10D-06
d= 0,ls=0.0,diis 725 -998.3430520176 8.72D-05 1.26D-04 4.22D-06 5114.3
1.67D-04 8.04D-06
d= 0,ls=0.0,diis 726 -998.3430322226 1.98D-05 2.36D-04 3.48D-06 5122.3
1.59D-04 7.11D-06
d= 0,ls=0.0,diis 727 -998.3430253985 6.82D-06 5.37D-05 4.20D-06 5128.4
7.19D-05 8.40D-06
d= 0,ls=0.0,diis 728 -998.3430325172 -7.12D-06 3.64D-04 3.82D-06 5134.8
3.95D-04 7.71D-06
d= 0,ls=0.0,diis 729 -998.3430599356 -2.74D-05 3.20D-04 3.06D-06 5141.4
5.48D-04 6.31D-06
d= 0,ls=0.0,diis 730 -998.3430008470 5.91D-05 5.59D-04 3.20D-06 5147.9
9.67D-04 7.23D-06
d= 0,ls=0.0,diis 731 -998.3430610670 -6.02D-05 3.52D-04 2.54D-06 5154.2
6.17D-04 5.66D-06
d= 0,ls=0.0,diis 732 -998.3431183042 -5.72D-05 2.26D-04 3.52D-06 5160.6
2.50D-04 7.24D-06
d= 0,ls=0.0,diis 733 -998.3431394421 -2.11D-05 4.56D-04 4.26D-06 5167.4
5.49D-04 8.47D-06
d= 0,ls=0.0,diis 734 -998.3430716891 6.78D-05 4.72D-04 2.39D-06 5174.9
8.54D-04 5.39D-06
d= 0,ls=0.0,diis 735 -998.3430509806 2.07D-05 3.86D-04 1.60D-06 5181.4
6.32D-04 4.06D-06
d= 0,ls=0.0,diis 736 -998.3431143753 -6.34D-05 2.39D-04 2.19D-06 5188.3
2.42D-04 5.17D-06
d= 0,ls=0.0,diis 737 -998.3431168415 -2.47D-06 3.33D-04 3.99D-06 5195.0
4.89D-04 7.21D-06
d= 0,ls=0.0,diis 738 -998.3430799517 3.69D-05 1.53D-03 1.10D-06 5201.1
9.78D-04 2.95D-06
d= 0,ls=0.0,diis 739 -998.3429819940 9.80D-05 4.04D-04 5.16D-06 5207.8
4.05D-04 4.58D-06
d= 0,ls=0.0,diis 740 -998.3429485992 3.34D-05 5.74D-04 1.16D-05 5214.8
9.11D-04 1.01D-05
d= 0,ls=0.0,diis 741 -998.3428410832 1.08D-04 1.51D-03 1.03D-05 5221.0
1.51D-03 1.07D-05
d= 0,ls=0.0,diis 742 -998.3430574858 -2.16D-04 1.65D-04 1.85D-06 5227.4
1.84D-04 4.43D-06
d= 0,ls=0.0,diis 743 -998.3430800998 -2.26D-05 1.06D-04 1.85D-06 5233.6
7.79D-05 4.34D-06
d= 0,ls=0.0,diis 744 -998.3430883898 -8.29D-06 6.86D-05 1.95D-06 5241.1
1.11D-04 4.75D-06
d= 0,ls=0.0,diis 745 -998.3430909461 -2.56D-06 1.46D-04 1.91D-06 5248.4
3.19D-04 4.67D-06
d= 0,ls=0.0,diis 746 -998.3431094130 -1.85D-05 4.41D-05 1.96D-06 5255.1
4.61D-05 4.72D-06
d= 0,ls=0.0,diis 747 -998.3431090773 3.36D-07 2.83D-04 1.91D-06 5261.6
3.34D-04 4.63D-06
d= 0,ls=0.0,diis 748 -998.3430813527 2.77D-05 2.00D-04 1.27D-06 5268.0
2.40D-04 3.12D-06
d= 0,ls=0.0,diis 749 -998.3430730542 8.30D-06 2.29D-04 1.30D-06 5274.1
2.76D-04 3.07D-06
d= 0,ls=0.0,diis 750 -998.3431056173 -3.26D-05 2.49D-04 1.54D-06 5280.3
2.04D-04 3.37D-06
d= 0,ls=0.0,diis 751 -998.3430888982 1.67D-05 1.15D-03 2.12D-06 5286.5
2.08D-03 2.21D-06
d= 0,ls=0.0,diis 752 -998.3429028235 1.86D-04 3.54D-04 6.41D-06 5293.1
3.49D-04 5.39D-06
d= 0,ls=0.0,diis 753 -998.3429650774 -6.23D-05 7.92D-04 6.79D-06 5299.3
5.89D-04 3.32D-06
d= 0,ls=0.0,diis 754 -998.3430105843 -4.55D-05 8.35D-04 2.93D-06 5305.5
5.99D-04 4.77D-06
d= 0,ls=0.0,diis 755 -998.3430895565 -7.90D-05 8.39D-04 2.81D-06 5312.0
1.05D-03 5.00D-06
d= 0,ls=0.0,diis 756 -998.3431372422 -4.77D-05 1.53D-04 3.32D-06 5318.1
2.97D-04 7.21D-06
d= 0,ls=0.0,diis 757 -998.3431273768 9.87D-06 1.95D-04 3.68D-06 5324.3
2.11D-04 7.86D-06
d= 0,ls=0.0,diis 758 -998.3431090416 1.83D-05 5.54D-04 3.59D-06 5330.5
9.97D-04 7.64D-06
d= 0,ls=0.0,diis 759 -998.3430248702 8.42D-05 9.29D-04 2.43D-06 5336.6
2.17D-04 5.79D-06
d= 0,ls=0.0,diis 760 -998.3430441016 -1.92D-05 2.24D-04 3.27D-06 5342.9
2.29D-04 7.19D-06
d= 0,ls=0.0,diis 761 -998.3430657353 -2.16D-05 6.70D-04 2.96D-06 5350.6
5.95D-04 6.60D-06
d= 0,ls=0.0,diis 762 -998.3431251564 -5.94D-05 1.12D-03 3.29D-06 5357.2
1.00D-03 6.72D-06
d= 0,ls=0.0,diis 763 -998.3429986586 1.26D-04 4.09D-04 5.90D-06 5364.7
3.89D-04 5.67D-06
d= 0,ls=0.0,diis 764 -998.3429694680 2.92D-05 1.24D-03 5.42D-06 5370.8
1.48D-03 6.68D-06
d= 0,ls=0.0,diis 765 -998.3430631844 -9.37D-05 1.01D-03 4.68D-06 5377.3
3.20D-04 5.58D-06
d= 0,ls=0.0,diis 766 -998.3431008318 -3.76D-05 4.41D-04 4.23D-06 5383.9
5.41D-04 8.43D-06
d= 0,ls=0.0,diis 767 -998.3431609845 -6.02D-05 1.05D-03 7.89D-06 5390.2
1.38D-03 1.45D-05
d= 0,ls=0.0,diis 768 -998.3433752093 -2.14D-04 7.33D-04 5.72D-05 5396.8
8.75D-04 8.01D-05
d= 0,ls=0.0,diis 769 -998.3432878489 8.74D-05 3.58D-04 5.86D-05 5403.5
2.92D-04 6.94D-05
d= 0,ls=0.0,diis 770 -998.3433253634 -3.75D-05 1.82D-04 5.04D-05 5410.3
2.31D-04 6.80D-05
d= 0,ls=0.0,diis 771 -998.3432785292 4.68D-05 4.17D-05 3.86D-05 5416.8
6.74D-05 5.22D-05
d= 0,ls=0.0,diis 772 -998.3432658662 1.27D-05 4.45D-04 3.52D-05 5423.4
4.53D-04 4.78D-05
d= 0,ls=0.0,diis 773 -998.3431982039 6.77D-05 5.00D-04 2.56D-05 5430.4
4.75D-04 3.32D-05
d= 0,ls=0.0,diis 774 -998.3431440155 5.42D-05 8.07D-04 1.25D-05 5436.5
1.00D-03 1.78D-05
d= 0,ls=0.0,diis 775 -998.3430486141 9.54D-05 1.93D-04 4.51D-06 5442.7
2.67D-04 8.77D-06
d= 0,ls=0.0,diis 776 -998.3430702057 -2.16D-05 1.40D-04 4.69D-06 5449.2
7.70D-05 8.75D-06
d= 0,ls=0.0,diis 777 -998.3430788819 -8.68D-06 3.42D-04 4.34D-06 5455.7
2.95D-04 8.37D-06
d= 0,ls=0.0,diis 778 -998.3431153120 -3.64D-05 2.18D-04 4.30D-06 5462.9
2.13D-04 8.67D-06
d= 0,ls=0.0,diis 779 -998.3431322307 -1.69D-05 4.61D-04 5.42D-06 5469.5
3.20D-04 1.05D-05
d= 0,ls=0.0,diis 780 -998.3431046024 2.76D-05 2.63D-04 3.31D-06 5475.6
2.30D-04 7.20D-06
d= 0,ls=0.0,diis 781 -998.3430949740 9.63D-06 4.00D-04 2.53D-06 5482.1
3.97D-04 5.75D-06
d= 0,ls=0.0,diis 782 -998.3431400223 -4.50D-05 9.98D-04 3.61D-06 5488.3
7.35D-04 7.05D-06
d= 0,ls=0.0,diis 783 -998.3431120784 2.79D-05 1.81D-03 2.70D-06 5494.7
1.63D-03 3.31D-06
d= 0,ls=0.0,diis 784 -998.3429298850 1.82D-04 9.03D-04 9.58D-06 5503.6
9.99D-04 8.41D-06
d= 0,ls=0.0,diis 785 -998.3430746216 -1.45D-04 1.46D-03 6.65D-06 5510.3
1.41D-03 5.74D-06
d= 0,ls=0.0,diis 786 -998.3432343112 -1.60D-04 1.18D-04 4.70D-06 5516.5
1.57D-04 8.69D-06
d= 0,ls=0.0,diis 787 -998.3432073835 2.69D-05 6.09D-04 3.82D-06 5522.6
5.20D-04 6.69D-06
d= 0,ls=0.0,diis 788 -998.3431862776 2.11D-05 5.40D-04 4.21D-06 5530.3
7.07D-04 8.59D-06
d= 0,ls=0.0,diis 789 -998.3430994596 8.68D-05 1.06D-04 2.30D-06 5536.5
5.71D-05 4.61D-06
d= 0,ls=0.0,diis 790 -998.3431050753 -5.62D-06 3.62D-04 2.33D-06 5542.6
2.95D-04 4.82D-06
d= 0,ls=0.0,diis 791 -998.3431254196 -2.03D-05 2.12D-04 2.58D-06 5548.7
1.52D-04 5.73D-06
d= 0,ls=0.0,diis 792 -998.3431296726 -4.25D-06 1.98D-04 2.61D-06 5554.8
8.83D-05 5.67D-06
d= 0,ls=0.0,diis 793 -998.3431360424 -6.37D-06 5.95D-04 2.64D-06 5561.0
6.84D-04 5.62D-06
d= 0,ls=0.0,diis 794 -998.3430851574 5.09D-05 5.21D-04 2.34D-06 5567.6
7.02D-04 5.06D-06
d= 0,ls=0.0,diis 795 -998.3429933742 9.18D-05 5.32D-04 3.63D-06 5575.4
4.33D-04 7.75D-06
d= 0,ls=0.0,diis 796 -998.3430273457 -3.40D-05 4.85D-04 3.26D-06 5582.0
8.13D-05 6.24D-06
d= 0,ls=0.0,diis 797 -998.3430315614 -4.22D-06 4.43D-04 3.36D-06 5589.9
3.28D-04 4.91D-06
d= 0,ls=0.0,diis 798 -998.3430697587 -3.82D-05 2.83D-03 2.77D-06 5597.5
3.01D-03 5.05D-06
d= 0,ls=0.0,diis 799 -998.3426221350 4.48D-04 4.21D-04 6.57D-05 5603.7
6.54D-04 4.25D-05
d= 0,ls=0.0,diis 800 -998.3426830578 -6.09D-05 1.29D-03 4.23D-05 5609.8
1.23D-03 2.91D-05
d= 0,ls=0.0,diis 801 -998.3427231349 -4.01D-05 3.65D-04 1.48D-05 5616.0
1.46D-04 1.72D-05
d= 0,ls=0.0,diis 802 -998.3427446801 -2.15D-05 5.88D-04 1.73D-05 5622.4
5.67D-04 1.47D-05
d= 0,ls=0.0,diis 803 -998.3428771790 -1.32D-04 1.20D-03 1.02D-05 5628.6
1.32D-03 8.28D-06
d= 0,ls=0.0,diis 804 -998.3430559091 -1.79D-04 1.22D-03 2.13D-06 5634.7
1.05D-03 1.92D-06
d= 0,ls=0.0,diis 805 -998.3431774444 -1.22D-04 5.25D-04 4.20D-06 5640.9
4.77D-04 8.75D-06
d= 0,ls=0.0,diis 806 -998.3431516148 2.58D-05 2.83D-04 3.50D-06 5647.1
3.84D-04 7.37D-06
d= 0,ls=0.0,diis 807 -998.3431824672 -3.09D-05 4.83D-04 4.99D-06 5653.2
6.68D-04 1.00D-05
d= 0,ls=0.0,diis 808 -998.3431380178 4.44D-05 5.96D-04 3.41D-06 5659.6
6.14D-04 7.20D-06
d= 0,ls=0.0,diis 809 -998.3431553663 -1.73D-05 3.72D-05 3.77D-06 5666.3
5.73D-05 7.81D-06
d= 0,ls=0.0,diis 810 -998.3431512688 4.10D-06 2.70D-04 3.63D-06 5672.4
3.50D-04 7.59D-06
d= 0,ls=0.0,diis 811 -998.3431046691 4.66D-05 5.16D-04 2.33D-06 5678.6
6.23D-04 4.30D-06
d= 0,ls=0.0,diis 812 -998.3431234465 -1.88D-05 5.96D-04 2.05D-06 5685.0
7.20D-04 4.58D-06
d= 0,ls=0.0,diis 813 -998.3430880816 3.54D-05 1.13D-03 1.96D-06 5691.3
1.11D-03 3.52D-06
d= 0,ls=0.0,diis 814 -998.3429845557 1.04D-04 3.42D-04 1.35D-05 5697.5
2.46D-04 9.39D-06
d= 0,ls=0.0,diis 815 -998.3430223059 -3.78D-05 6.29D-05 8.39D-06 5703.6
4.30D-05 5.73D-06
d= 0,ls=0.0,diis 816 -998.3430262467 -3.94D-06 8.58D-04 1.06D-05 5709.8
6.29D-04 7.00D-06
d= 0,ls=0.0,diis 817 -998.3431015531 -7.53D-05 5.70D-04 6.36D-06 5716.1
6.16D-04 5.16D-06
d= 0,ls=0.0,diis 818 -998.3431738224 -7.23D-05 1.02D-03 2.62D-06 5722.5
1.11D-03 4.12D-06
d= 0,ls=0.0,diis 819 -998.3431495447 2.43D-05 1.27D-03 2.45D-06 5729.2
1.65D-03 4.19D-06
d= 0,ls=0.0,diis 820 -998.3431387142 1.08D-05 5.78D-04 6.75D-06 5735.7
6.26D-04 7.26D-06
d= 0,ls=0.0,diis 821 -998.3431272289 1.15D-05 7.16D-04 6.36D-06 5741.9
7.95D-04 6.35D-06
d= 0,ls=0.0,diis 822 -998.3430803931 4.68D-05 2.72D-04 8.57D-06 5748.1
3.40D-04 8.96D-06
d= 0,ls=0.0,diis 823 -998.3430524783 2.79D-05 1.54D-04 9.44D-06 5754.3
2.23D-04 9.99D-06
d= 0,ls=0.0,diis 824 -998.3430477940 4.68D-06 1.40D-03 9.22D-06 5760.4
1.99D-03 1.08D-05
d= 0,ls=0.0,diis 825 -998.3432893879 -2.42D-04 5.28D-04 2.36D-05 5766.5
1.24D-04 3.60D-05
d= 0,ls=0.0,diis 826 -998.3433197170 -3.03D-05 8.54D-04 2.58D-05 5772.6
4.03D-04 4.39D-05
d= 0,ls=0.0,diis 827 -998.3433214987 -1.78D-06 1.12D-03 2.84D-05 5778.8
1.43D-03 4.40D-05
d= 0,ls=0.0,diis 828 -998.3431023812 2.19D-04 8.09D-04 1.88D-06 5785.2
1.20D-03 3.79D-06
d= 0,ls=0.0,diis 829 -998.3429400849 1.62D-04 8.24D-04 4.51D-06 5791.4
1.01D-03 1.03D-05
d= 0,ls=0.0,diis 830 -998.3430478650 -1.08D-04 1.11D-03 3.04D-06 5797.6
1.30D-03 6.46D-06
d= 0,ls=0.0,diis 831 -998.3431703078 -1.22D-04 4.25D-04 3.83D-06 5804.0
5.58D-04 7.91D-06
d= 0,ls=0.0,diis 832 -998.3432674009 -9.71D-05 9.68D-04 8.03D-06 5811.7
1.25D-03 1.68D-05
d= 0,ls=0.0,diis 833 -998.3430895448 1.78D-04 4.70D-04 2.91D-06 5818.7
6.78D-04 6.15D-06
d= 0,ls=0.0,diis 834 -998.3430086617 8.09D-05 1.40D-03 3.68D-06 5825.8
1.77D-03 7.64D-06
d= 0,ls=0.0,diis 835 -998.3431823436 -1.74D-04 3.07D-04 5.09D-06 5832.0
4.11D-04 1.02D-05
d= 0,ls=0.0,diis 836 -998.3431299256 5.24D-05 1.43D-04 3.10D-06 5838.5
1.85D-04 6.51D-06
d= 0,ls=0.0,diis 837 -998.3431551772 -2.53D-05 1.49D-04 4.05D-06 5845.7
1.50D-04 8.33D-06
d= 0,ls=0.0,diis 838 -998.3431590470 -3.87D-06 7.29D-05 4.37D-06 5851.8
8.67D-05 8.70D-06
d= 0,ls=0.0,diis 839 -998.3431486594 1.04D-05 5.44D-04 3.92D-06 5858.2
8.00D-04 8.04D-06
d= 0,ls=0.0,diis 840 -998.3430485738 1.00D-04 1.55D-04 3.83D-06 5864.3
1.19D-04 7.88D-06
d= 0,ls=0.0,diis 841 -998.3430429235 5.65D-06 7.09D-04 3.80D-06 5871.4
8.29D-04 7.72D-06
d= 0,ls=0.0,diis 842 -998.3429317263 1.11D-04 1.00D-03 5.65D-06 5879.0
1.17D-03 1.24D-05
d= 0,ls=0.0,diis 843 -998.3430782001 -1.46D-04 2.76D-04 3.03D-06 5886.3
3.04D-04 6.37D-06
d= 0,ls=0.0,diis 844 -998.3431145693 -3.64D-05 8.11D-04 3.40D-06 5892.5
8.24D-04 7.06D-06
d= 0,ls=0.0,diis 845 -998.3431019512 1.26D-05 5.63D-04 3.26D-06 5899.4
6.88D-04 6.64D-06
d= 0,ls=0.0,diis 846 -998.3431886655 -8.67D-05 5.26D-04 6.09D-06 5905.6
5.12D-04 1.16D-05
d= 0,ls=0.0,diis 847 -998.3431693425 1.93D-05 3.62D-04 7.88D-06 5911.7
4.28D-04 1.31D-05
d= 0,ls=0.0,diis 848 -998.3431559705 1.34D-05 3.07D-04 5.86D-06 5919.5
2.17D-04 1.06D-05
d= 0,ls=0.0,diis 849 -998.3431672400 -1.13D-05 8.78D-06 8.56D-06 5926.0
1.96D-05 1.44D-05
d= 0,ls=0.0,diis 850 -998.3431658290 1.41D-06 1.16D-04 8.49D-06 5933.2
1.47D-04 1.43D-05
d= 0,ls=0.0,diis 851 -998.3431844666 -1.86D-05 1.19D-04 1.09D-05 5939.4
2.13D-04 1.79D-05
d= 0,ls=0.0,diis 852 -998.3432152114 -3.07D-05 1.34D-03 1.33D-05 5945.5
1.90D-03 2.18D-05
d= 0,ls=0.0,diis 853 -998.3429663786 2.49D-04 1.46D-03 9.80D-06 5951.7
8.10D-04 1.73D-05
d= 0,ls=0.0,diis 854 -998.3430245047 -5.81D-05 1.16D-03 3.78D-06 5957.8
1.33D-03 7.57D-06
d= 0,ls=0.0,diis 855 -998.3431203471 -9.58D-05 4.09D-04 4.15D-06 5963.9
5.79D-04 8.62D-06
d= 0,ls=0.0,diis 856 -998.3432028714 -8.25D-05 4.53D-04 7.59D-06 5970.6
5.29D-04 1.47D-05
d= 0,ls=0.0,diis 857 -998.3431262765 7.66D-05 1.42D-04 3.51D-06 5977.9
1.87D-04 6.21D-06
d= 0,ls=0.0,diis 858 -998.3431036790 2.26D-05 4.65D-04 3.12D-06 5985.0
2.55D-04 5.54D-06
d= 0,ls=0.0,diis 859 -998.3431050411 -1.36D-06 8.00D-04 3.91D-06 5991.5
7.43D-04 6.48D-06
d= 0,ls=0.0,diis 860 -998.3430321281 7.29D-05 1.02D-04 3.56D-06 5997.9
1.44D-04 6.94D-06
d= 0,ls=0.0,diis 861 -998.3430137135 1.84D-05 8.51D-04 3.48D-06 6004.8
1.22D-03 7.07D-06
d= 0,ls=0.0,diis 862 -998.3431412819 -1.28D-04 2.96D-04 4.52D-06 6011.0
2.25D-04 8.71D-06
d= 0,ls=0.0,diis 863 -998.3431476171 -6.34D-06 2.76D-06 5.12D-06 6017.1
4.92D-06 9.62D-06
d= 0,ls=0.0,diis 864 -998.3431479564 -3.39D-07 1.22D-03 5.14D-06 6023.3
1.22D-03 9.65D-06
d= 0,ls=0.0,diis 865 -998.3431990625 -5.11D-05 9.55D-04 1.16D-05 6029.7
1.11D-03 1.87D-05
d= 0,ls=0.0,diis 866 -998.3434326270 -2.34D-04 1.11D-03 4.81D-05 6036.0
1.47D-03 7.68D-05
d= 0,ls=0.0,diis 867 -998.3435205942 -8.80D-05 1.31D-03 2.02D-04 6042.1
1.27D-03 2.43D-04
d= 0,ls=0.0,diis 868 -998.3432807272 2.40D-04 7.87D-04 2.88D-05 6048.4
5.94D-04 4.25D-05
d= 0,ls=0.0,diis 869 -998.3432017096 7.90D-05 7.22D-05 1.03D-05 6054.9
1.58D-04 1.74D-05
d= 0,ls=0.0,diis 870 -998.3432075638 -5.85D-06 8.09D-05 1.10D-05 6061.7
1.01D-04 1.83D-05
d= 0,ls=0.0,diis 871 -998.3431938977 1.37D-05 1.28D-03 9.96D-06 6068.2
1.66D-03 1.68D-05
d= 0,ls=0.0,diis 872 -998.3430249071 1.69D-04 2.60D-04 5.64D-06 6074.3
2.35D-04 8.29D-06
d= 0,ls=0.0,diis 873 -998.3430063991 1.85D-05 1.52D-03 5.39D-06 6080.4
1.77D-03 8.73D-06
d= 0,ls=0.0,diis 874 -998.3432561597 -2.50D-04 8.67D-04 1.24D-05 6086.9
1.11D-03 2.14D-05
d= 0,ls=0.0,diis 875 -998.3431761110 8.00D-05 5.24D-04 6.41D-06 6094.1
6.39D-04 1.21D-05
d= 0,ls=0.0,diis 876 -998.3432782869 -1.02D-04 2.54D-04 1.32D-05 6100.9
4.29D-04 2.47D-05
d= 0,ls=0.0,diis 877 -998.3432617117 1.66D-05 2.21D-04 1.17D-05 6107.0
4.40D-04 2.20D-05
d= 0,ls=0.0,diis 878 -998.3432223300 3.94D-05 1.20D-04 7.19D-06 6113.3
1.35D-04 1.45D-05
d= 0,ls=0.0,diis 879 -998.3432156161 6.71D-06 3.52D-04 6.88D-06 6119.4
3.44D-04 1.38D-05
d= 0,ls=0.0,diis 880 -998.3431692587 4.64D-05 1.32D-03 3.69D-06 6125.6
1.30D-03 7.84D-06
d= 0,ls=0.0,diis 881 -998.3430653411 1.04D-04 6.45D-04 2.98D-06 6132.3
6.99D-04 4.92D-06
d= 0,ls=0.0,diis 882 -998.3431573487 -9.20D-05 1.05D-03 4.67D-06 6138.4
1.09D-03 9.28D-06
d= 0,ls=0.0,diis 883 -998.3430123263 1.45D-04 6.39D-04 3.48D-06 6145.4
7.69D-04 5.88D-06
d= 0,ls=0.0,diis 884 -998.3430896671 -7.73D-05 7.08D-04 2.21D-06 6151.9
8.40D-04 4.02D-06
d= 0,ls=0.0,diis 885 -998.3432087920 -1.19D-04 2.78D-04 5.38D-06 6158.8
2.33D-04 1.03D-05
d= 0,ls=0.0,diis 886 -998.3432164852 -7.69D-06 3.20D-05 5.07D-06 6165.0
5.73D-05 1.02D-05
d= 0,ls=0.0,diis 887 -998.3432154205 1.06D-06 2.27D-04 5.03D-06 6171.7
2.87D-04 1.02D-05
d= 0,ls=0.0,diis 888 -998.3431777252 3.77D-05 4.84D-04 3.67D-06 6178.2
4.14D-04 7.35D-06
d= 0,ls=0.0,diis 889 -998.3431866134 -8.89D-06 4.67D-04 6.15D-06 6184.3
6.23D-04 1.13D-05
d= 0,ls=0.0,diis 890 -998.3431034043 8.32D-05 2.45D-04 3.65D-06 6190.7
1.97D-04 6.68D-06
d= 0,ls=0.0,diis 891 -998.3430813781 2.20D-05 4.43D-04 3.21D-06 6197.3
5.61D-04 6.01D-06
d= 0,ls=0.0,diis 892 -998.3430392080 4.22D-05 2.03D-04 3.92D-06 6203.7
3.20D-04 7.25D-06
d= 0,ls=0.0,diis 893 -998.3430097420 2.95D-05 9.26D-05 5.60D-06 6210.3
7.99D-05 1.04D-05
d= 0,ls=0.0,diis 894 -998.3430055362 4.21D-06 1.14D-03 5.34D-06 6217.1
3.26D-04 9.96D-06
d= 0,ls=0.0,diis 895 -998.3429589574 4.66D-05 4.83D-04 5.07D-06 6224.0
7.17D-04 1.02D-05
d= 0,ls=0.0,diis 896 -998.3429342769 2.47D-05 1.88D-04 5.31D-06 6230.6
9.67D-05 1.10D-05
d= 0,ls=0.0,diis 897 -998.3429448289 -1.06D-05 1.29D-04 5.01D-06 6237.2
2.70D-04 1.04D-05
d= 0,ls=0.0,diis 898 -998.3429440632 7.66D-07 2.74D-04 4.50D-06 6244.2
5.53D-04 9.62D-06
d= 0,ls=0.0,diis 899 -998.3429832078 -3.91D-05 3.29D-04 3.56D-06 6250.6
2.06D-04 7.87D-06
d= 0,ls=0.0,diis 900 -998.3430120821 -2.89D-05 1.58D-03 2.40D-06 6256.7
2.01D-03 4.82D-06
d= 0,ls=0.0,diis 901 -998.3432865637 -2.74D-04 1.39D-03 1.47D-05 6263.8
1.50D-03 2.62D-05
d= 0,ls=0.0,diis 902 -998.3430591494 2.27D-04 6.06D-04 2.94D-06 6270.5
5.50D-04 5.36D-06
d= 0,ls=0.0,diis 903 -998.3429845908 7.46D-05 7.46D-04 4.37D-06 6276.6
8.23D-04 8.02D-06
d= 0,ls=0.0,diis 904 -998.3430468992 -6.23D-05 1.10D-03 3.09D-06 6282.8
8.50D-04 5.68D-06
d= 0,ls=0.0,diis 905 -998.3431525501 -1.06D-04 1.40D-04 4.80D-06 6289.0
2.90D-04 9.26D-06
d= 0,ls=0.0,diis 906 -998.3431367095 1.58D-05 2.45D-04 3.93D-06 6295.1
2.41D-04 8.03D-06
d= 0,ls=0.0,diis 907 -998.3431201430 1.66D-05 9.96D-05 2.45D-06 6301.2
6.56D-05 5.30D-06
d= 0,ls=0.0,diis 908 -998.3431115564 8.59D-06 7.91D-04 2.39D-06 6308.0
7.94D-04 4.97D-06
d= 0,ls=0.0,diis 909 -998.3431342071 -2.27D-05 7.85D-04 6.29D-06 6314.8
2.47D-04 1.14D-05
d= 0,ls=0.0,diis 910 -998.3431446106 -1.04D-05 1.87D-04 4.05D-06 6322.5
3.29D-04 8.19D-06
d= 0,ls=0.0,diis 911 -998.3431317154 1.29D-05 9.76D-05 3.78D-06 6328.7
1.07D-04 7.41D-06
d= 0,ls=0.0,diis 912 -998.3431296789 2.04D-06 6.18D-04 3.44D-06 6334.8
1.45D-03 6.46D-06
d= 0,ls=0.0,diis 913 -998.3431711690 -4.15D-05 2.47D-03 1.07D-05 6341.2
3.00D-03 1.57D-05
d= 0,ls=0.0,diis 914 -998.3429210956 2.50D-04 2.96D-03 3.86D-06 6348.0
2.05D-03 4.76D-06
d= 0,ls=0.0,diis 915 -998.3432167319 -2.96D-04 8.67D-04 5.91D-06 6354.2
6.68D-04 7.85D-06
d= 0,ls=0.0,diis 916 -998.3431271919 8.95D-05 1.45D-03 3.36D-06 6360.6
2.17D-04 2.15D-06
d= 0,ls=0.0,diis 917 -998.3431044003 2.28D-05 7.10D-05 2.91D-06 6369.5
1.55D-04 4.64D-06
d= 0,ls=0.0,diis 918 -998.3431151975 -1.08D-05 5.96D-04 2.80D-06 6375.6
2.40D-04 4.59D-06
d= 0,ls=0.0,diis 919 -998.3431213043 -6.11D-06 1.72D-04 4.02D-06 6382.5
2.30D-04 6.23D-06
d= 0,ls=0.0,diis 920 -998.3431148517 6.45D-06 1.02D-04 5.10D-06 6388.8
1.09D-04 6.98D-06
d= 0,ls=0.0,diis 921 -998.3431022156 1.26D-05 5.58D-04 4.95D-06 6395.0
5.05D-04 6.78D-06
d= 0,ls=0.0,diis 922 -998.3430576426 4.46D-05 6.64D-04 2.35D-06 6402.3
1.58D-04 4.94D-06
d= 0,ls=0.0,diis 923 -998.3430331256 2.45D-05 1.06D-03 4.87D-06 6408.4
1.12D-03 6.76D-06
d= 0,ls=0.0,diis 924 -998.3431561022 -1.23D-04 1.19D-03 4.88D-06 6414.5
1.86D-03 6.53D-06
d= 0,ls=0.0,diis 925 -998.3429169666 2.39D-04 2.10D-03 5.14D-06 6422.4
2.38D-03 1.03D-05
d= 0,ls=0.0,diis 926 -998.3432638453 -3.47D-04 2.17D-04 6.03D-06 6428.7
2.38D-04 1.21D-05
d= 0,ls=0.0,diis 927 -998.3432240303 3.98D-05 6.63D-04 4.37D-06 6434.9
5.94D-04 8.48D-06
d= 0,ls=0.0,diis 928 -998.3431307374 9.33D-05 4.65D-04 3.63D-06 6441.0
6.31D-04 7.28D-06
d= 0,ls=0.0,diis 929 -998.3430525816 7.82D-05 2.27D-04 4.05D-06 6447.5
1.74D-04 7.71D-06
d= 0,ls=0.0,diis 930 -998.3430350217 1.76D-05 1.59D-04 3.54D-06 6453.7
2.00D-04 7.11D-06
d= 0,ls=0.0,diis 931 -998.3430087684 2.63D-05 2.15D-04 3.90D-06 6459.9
2.80D-04 7.95D-06
d= 0,ls=0.0,diis 932 -998.3430321969 -2.34D-05 5.96D-04 3.40D-06 6466.5
5.77D-04 6.69D-06
d= 0,ls=0.0,diis 933 -998.3431007608 -6.86D-05 2.94D-04 4.06D-06 6472.7
1.90D-04 7.75D-06
d= 0,ls=0.0,diis 934 -998.3431106950 -9.93D-06 5.85D-05 3.73D-06 6478.8
6.39D-05 7.27D-06
d= 0,ls=0.0,diis 935 -998.3431166478 -5.95D-06 5.14D-04 3.91D-06 6484.9
5.44D-04 7.47D-06
d= 0,ls=0.0,diis 936 -998.3430484108 6.82D-05 8.17D-04 3.40D-06 6491.1
2.99D-04 6.59D-06
d= 0,ls=0.0,diis 937 -998.3430409875 7.42D-06 1.25D-04 2.22D-06 6497.3
1.45D-04 4.49D-06
d= 0,ls=0.0,diis 938 -998.3430223374 1.87D-05 4.86D-04 2.42D-06 6503.6
6.05D-04 4.92D-06
d= 0,ls=0.0,diis 939 -998.3430935787 -7.12D-05 6.64D-05 2.61D-06 6509.7
6.31D-05 5.25D-06
d= 0,ls=0.0,diis 940 -998.3430864154 7.16D-06 6.61D-04 2.59D-06 6515.9
2.78D-04 5.23D-06
d= 0,ls=0.0,diis 941 -998.3431195534 -3.31D-05 7.94D-04 2.87D-06 6523.8
7.93D-04 5.40D-06
d= 0,ls=0.0,diis 942 -998.3432454382 -1.26D-04 1.23D-03 7.06D-06 6529.9
8.54D-04 1.51D-05
d= 0,ls=0.0,diis 943 -998.3431164557 1.29D-04 2.89D-04 3.92D-06 6536.2
3.67D-04 7.67D-06
d= 0,ls=0.0,diis 944 -998.3431667260 -5.03D-05 1.33D-04 5.61D-06 6542.3
1.32D-04 1.04D-05
d= 0,ls=0.0,diis 945 -998.3431492565 1.75D-05 3.35D-04 4.96D-06 6548.8
1.84D-04 9.20D-06
d= 0,ls=0.0,diis 946 -998.3431775078 -2.83D-05 2.58D-04 5.84D-06 6555.2
3.97D-04 1.11D-05
d= 0,ls=0.0,diis 947 -998.3432364408 -5.89D-05 1.53D-03 8.55D-06 6562.3
1.61D-03 1.60D-05
d= 0,ls=0.0,diis 948 -998.3430077597 2.29D-04 7.87D-04 3.45D-06 6568.5
9.14D-04 5.79D-06
d= 0,ls=0.0,diis 949 -998.3428393543 1.68D-04 1.05D-03 8.65D-06 6574.6
1.19D-03 1.64D-05
d= 0,ls=0.0,diis 950 -998.3430468057 -2.07D-04 4.55D-04 2.81D-06 6580.8
2.69D-04 5.34D-06
d= 0,ls=0.0,diis 951 -998.3430802218 -3.34D-05 2.64D-04 2.56D-06 6587.2
3.17D-04 5.39D-06
d= 0,ls=0.0,diis 952 -998.3431194831 -3.93D-05 6.45D-04 2.92D-06 6593.3
6.08D-04 6.26D-06
d= 0,ls=0.0,diis 953 -998.3430429016 7.66D-05 1.58D-04 2.31D-06 6599.4
2.14D-04 4.57D-06
d= 0,ls=0.0,diis 954 -998.3430682544 -2.54D-05 3.35D-04 2.23D-06 6606.0
3.62D-04 4.56D-06
d= 0,ls=0.0,diis 955 -998.3430775689 -9.31D-06 4.59D-05 2.21D-06 6612.1
8.03D-05 4.49D-06
d= 0,ls=0.0,diis 956 -998.3430828010 -5.23D-06 1.75D-04 2.20D-06 6618.3
2.04D-04 4.41D-06
d= 0,ls=0.0,diis 957 -998.3431083888 -2.56D-05 1.01D-04 2.32D-06 6624.9
9.71D-05 4.77D-06
d= 0,ls=0.0,diis 958 -998.3431139727 -5.58D-06 2.33D-04 2.34D-06 6631.4
2.07D-04 4.77D-06
d= 0,ls=0.0,diis 959 -998.3431284439 -1.45D-05 8.51D-04 2.60D-06 6637.6
1.46D-03 5.48D-06
d= 0,ls=0.0,diis 960 -998.3431227401 5.70D-06 6.72D-04 3.47D-06 6643.7
6.24D-04 6.35D-06
d= 0,ls=0.0,diis 961 -998.3430514091 7.13D-05 1.46D-04 1.46D-06 6650.3
2.06D-04 3.39D-06
d= 0,ls=0.0,diis 962 -998.3430261636 2.52D-05 3.51D-04 1.63D-06 6658.0
3.91D-04 3.53D-06
d= 0,ls=0.0,diis 963 -998.3430140921 1.21D-05 6.14D-04 2.36D-06 6664.3
1.00D-03 3.59D-06
d= 0,ls=0.0,diis 964 -998.3428749680 1.39D-04 1.13D-03 5.27D-06 6670.5
1.37D-03 9.24D-06
d= 0,ls=0.0,diis 965 -998.3430908972 -2.16D-04 4.91D-04 2.23D-06 6677.0
7.18D-04 5.09D-06
d= 0,ls=0.0,diis 966 -998.3430370628 5.38D-05 4.52D-04 1.89D-06 6683.3
4.61D-04 3.70D-06
d= 0,ls=0.0,diis 967 -998.3430926379 -5.56D-05 5.41D-04 2.47D-06 6689.4
1.01D-03 5.07D-06
d= 0,ls=0.0,diis 968 -998.3431352125 -4.26D-05 2.81D-04 3.55D-06 6695.5
1.62D-04 7.09D-06
d= 0,ls=0.0,diis 969 -998.3431400078 -4.80D-06 1.01D-04 3.92D-06 6702.0
1.52D-04 7.67D-06
d= 0,ls=0.0,diis 970 -998.3431402635 -2.56D-07 1.48D-04 3.83D-06 6708.5
5.61D-05 7.63D-06
d= 0,ls=0.0,diis 971 -998.3431335151 6.75D-06 2.09D-04 3.00D-06 6714.9
3.58D-04 6.27D-06
d= 0,ls=0.0,diis 972 -998.3431662590 -3.27D-05 1.68D-04 4.26D-06 6721.7
2.18D-04 8.76D-06
d= 0,ls=0.0,diis 973 -998.3431900316 -2.38D-05 7.33D-04 6.13D-06 6727.8
7.78D-04 1.19D-05
d= 0,ls=0.0,diis 974 -998.3431403606 4.97D-05 1.28D-03 4.27D-06 6734.0
1.89D-03 8.17D-06
d= 0,ls=0.0,diis 975 -998.3429850102 1.55D-04 1.11D-03 3.65D-06 6740.1
7.35D-04 3.87D-06
d= 0,ls=0.0,diis 976 -998.3430151784 -3.02D-05 7.62D-04 1.96D-06 6746.3
3.74D-04 3.11D-06
d= 0,ls=0.0,diis 977 -998.3429637767 5.14D-05 1.37D-03 4.09D-06 6753.4
3.86D-04 4.94D-06
d= 0,ls=0.0,diis 978 -998.3430242156 -6.04D-05 5.27D-04 1.91D-06 6759.6
6.25D-05 3.50D-06
d= 0,ls=0.0,diis 979 -998.3430232358 9.80D-07 2.82D-04 2.00D-06 6766.0
5.66D-04 3.43D-06
d= 0,ls=0.0,diis 980 -998.3430209423 2.29D-06 7.57D-04 2.08D-06 6773.9
6.82D-04 3.85D-06
d= 0,ls=0.0,diis 981 -998.3430915770 -7.06D-05 4.02D-05 2.31D-06 6780.1
5.77D-05 3.06D-06
d= 0,ls=0.0,diis 982 -998.3430964639 -4.89D-06 2.84D-03 2.40D-06 6787.4
3.97D-03 3.07D-06
d= 0,ls=0.0,diis 983 -998.3429206026 1.76D-04 1.71D-03 7.61D-05 6794.0
1.53D-03 6.68D-05
d= 0,ls=0.0,diis 984 -998.3429585306 -3.79D-05 3.72D-04 1.34D-05 6800.3
4.23D-04 7.72D-06
d= 0,ls=0.0,diis 985 -998.3430040419 -4.55D-05 5.65D-04 1.39D-05 6806.6
6.00D-04 7.75D-06
d= 0,ls=0.0,diis 986 -998.3430514954 -4.75D-05 5.83D-04 1.45D-05 6813.1
1.46D-04 1.06D-05
d= 0,ls=0.0,diis 987 -998.3430704921 -1.90D-05 1.26D-03 1.83D-05 6822.4
3.19D-04 1.48D-05
d= 0,ls=0.0,diis 988 -998.3430788039 -8.31D-06 2.97D-04 6.41D-06 6828.5
3.20D-04 3.43D-06
d= 0,ls=0.0,diis 989 -998.3431176979 -3.89D-05 1.05D-03 3.88D-06 6834.7
2.56D-03 2.48D-06
d= 0,ls=0.0,diis 990 -998.3430636230 5.41D-05 6.39D-04 2.00D-06 6841.9
4.79D-04 1.92D-06
d= 0,ls=0.0,diis 991 -998.3430156482 4.80D-05 1.80D-04 1.92D-06 6848.4
2.42D-04 2.90D-06
d= 0,ls=0.0,diis 992 -998.3430415084 -2.59D-05 9.28D-04 1.97D-06 6854.5
6.17D-04 2.71D-06
d= 0,ls=0.0,diis 993 -998.3431100366 -6.85D-05 3.16D-04 3.06D-06 6860.7
4.27D-04 4.72D-06
d= 0,ls=0.0,diis 994 -998.3431626290 -5.26D-05 8.83D-04 3.61D-06 6866.8
5.44D-04 6.24D-06
d= 0,ls=0.0,diis 995 -998.3431657841 -3.16D-06 2.69D-04 3.81D-06 6874.5
2.23D-04 6.69D-06
d= 0,ls=0.0,diis 996 -998.3431493135 1.65D-05 5.99D-04 2.69D-06 6880.6
1.85D-04 4.66D-06
d= 0,ls=0.0,diis 997 -998.3431280873 2.12D-05 8.66D-04 2.07D-06 6887.7
7.09D-04 4.47D-06
d= 0,ls=0.0,diis 998 -998.3430543184 7.38D-05 3.88D-05 2.44D-06 6894.3
3.54D-05 2.48D-06
d= 0,ls=0.0,diis 999 -998.3430586051 -4.29D-06 1.15D-03 2.26D-06 6902.4
6.95D-04 2.39D-06
d= 0,ls=0.0,diis 1000 -998.3430248354 3.38D-05 1.34D-04 3.51D-06 6908.9
5.36D-05 4.01D-06
d= 0,ls=0.0,diis 1001 -998.3430296285 -4.79D-06 6.51D-04 3.26D-06 6915.3
6.39D-04 3.80D-06
d= 0,ls=0.0,diis 1002 -998.3429790487 5.06D-05 7.92D-04 7.16D-06 6922.1
7.05D-04 6.87D-06
d= 0,ls=0.0,diis 1003 -998.3430697037 -9.07D-05 1.08D-03 2.92D-06 6928.8
5.43D-04 3.10D-06
d= 0,ls=0.0,diis 1004 -998.3430992511 -2.95D-05 4.94D-04 3.23D-06 6934.9
4.70D-04 3.55D-06
d= 0,ls=0.0,diis 1005 -998.3430726846 2.66D-05 3.32D-04 9.58D-06 6941.0
4.50D-04 8.52D-06
d= 0,ls=0.0,diis 1006 -998.3431341253 -6.14D-05 9.11D-04 6.98D-06 6947.2
8.43D-04 5.81D-06
d= 0,ls=0.0,diis 1007 -998.3431829468 -4.88D-05 1.86D-04 2.83D-06 6953.3
1.93D-04 5.36D-06
d= 0,ls=0.0,diis 1008 -998.3431926990 -9.75D-06 5.60D-04 3.85D-06 6959.7
4.51D-04 8.00D-06
d= 0,ls=0.0,diis 1009 -998.3431531092 3.96D-05 7.79D-04 2.38D-06 6966.2
9.01D-04 5.94D-06
d= 0,ls=0.0,diis 1010 -998.3430958138 5.73D-05 5.53D-04 2.83D-06 6972.4
8.36D-04 4.79D-06
d= 0,ls=0.0,diis 1011 -998.3430375155 5.83D-05 1.60D-04 7.01D-06 6980.8
1.97D-04 6.83D-06
d= 0,ls=0.0,diis 1012 -998.3430615791 -2.41D-05 2.61D-04 6.69D-06 6986.9
3.46D-04 6.55D-06
d= 0,ls=0.0,diis 1013 -998.3430195435 4.20D-05 1.54D-03 8.34D-06 6993.4
1.02D-03 7.20D-06
d= 0,ls=0.0,diis 1014 -998.3430735721 -5.40D-05 4.89D-04 2.15D-06 7002.4
4.24D-04 2.74D-06
d= 0,ls=0.0,diis 1015 -998.3430880708 -1.45D-05 8.21D-04 3.58D-06 7008.6
7.19D-04 3.70D-06
d= 0,ls=0.0,diis 1016 -998.3429965091 9.16D-05 7.79D-04 4.13D-06 7016.7
5.85D-04 4.89D-06
d= 0,ls=0.0,diis 1017 -998.3430579730 -6.15D-05 4.04D-04 4.98D-06 7023.2
5.79D-04 4.36D-06
d= 0,ls=0.0,diis 1018 -998.3431345905 -7.66D-05 1.54D-03 2.68D-06 7029.3
1.46D-03 5.26D-06
d= 0,ls=0.0,diis 1019 -998.3434210536 -2.86D-04 1.27D-03 1.94D-05 7036.2
1.11D-03 4.10D-05
d= 0,ls=0.0,diis 1020 -998.3432565228 1.65D-04 2.86D-04 7.84D-06 7042.8
1.71D-04 1.64D-05
d= 0,ls=0.0,diis 1021 -998.3432910787 -3.46D-05 1.34D-04 9.97D-06 7049.9
4.05D-05 2.06D-05
d= 0,ls=0.0,diis 1022 -998.3432848325 6.25D-06 1.50D-04 1.05D-05 7056.3
2.30D-04 2.12D-05
d= 0,ls=0.0,diis 1023 -998.3432408640 4.40D-05 8.17D-04 8.59D-06 7064.2
6.02D-04 1.73D-05
d= 0,ls=0.0,diis 1024 -998.3431462685 9.46D-05 3.40D-04 5.43D-06 7070.3
3.15D-04 1.07D-05
d= 0,ls=0.0,diis 1025 -998.3431060797 4.02D-05 1.36D-04 4.25D-06 7076.7
3.22D-05 8.46D-06
d= 0,ls=0.0,diis 1026 -998.3431050185 1.06D-06 4.16D-04 4.10D-06 7082.8
3.46D-04 7.93D-06
d= 0,ls=0.0,diis 1027 -998.3430625548 4.25D-05 9.19D-04 3.86D-06 7089.3
6.40D-04 7.53D-06
d= 0,ls=0.0,diis 1028 -998.3431415051 -7.90D-05 7.69D-05 5.90D-06 7095.8
7.74D-05 1.12D-05
d= 0,ls=0.0,diis 1029 -998.3431526743 -1.12D-05 1.25D-04 5.80D-06 7102.4
1.06D-04 1.12D-05
d= 0,ls=0.0,diis 1030 -998.3431449456 7.73D-06 5.98D-04 5.20D-06 7109.0
4.72D-04 1.01D-05
d= 0,ls=0.0,diis 1031 -998.3430853478 5.96D-05 3.11D-04 3.79D-06 7115.2
2.31D-04 7.52D-06
d= 0,ls=0.0,diis 1032 -998.3430584602 2.69D-05 1.06D-03 3.58D-06 7121.3
6.94D-04 7.08D-06
d= 0,ls=0.0,diis 1033 -998.3429651807 9.33D-05 2.79D-04 5.15D-06 7127.4
3.09D-04 9.20D-06
d= 0,ls=0.0,diis 1034 -998.3429887499 -2.36D-05 7.18D-04 3.74D-06 7133.6
2.14D-04 6.69D-06
d= 0,ls=0.0,diis 1035 -998.3430192765 -3.05D-05 1.10D-04 3.23D-06 7141.6
1.54D-05 6.31D-06
d= 0,ls=0.0,diis 1036 -998.3430197613 -4.85D-07 7.29D-04 3.26D-06 7149.5
6.97D-04 6.32D-06
d= 0,ls=0.0,diis 1037 -998.3429035562 1.16D-04 1.22D-03 6.42D-06 7156.1
1.33D-03 1.22D-05
d= 0,ls=0.0,diis 1038 -998.3430997087 -1.96D-04 2.48D-04 2.46D-06 7162.5
2.01D-04 5.14D-06
d= 0,ls=0.0,diis 1039 -998.3431146887 -1.50D-05 2.02D-04 2.71D-06 7169.2
2.54D-04 5.54D-06
d= 0,ls=0.0,diis 1040 -998.3430899758 2.47D-05 7.60D-05 2.36D-06 7175.6
8.94D-05 4.80D-06
d= 0,ls=0.0,diis 1041 -998.3431008483 -1.09D-05 5.45D-04 2.34D-06 7181.8
5.18D-04 4.95D-06
d= 0,ls=0.0,diis 1042 -998.3431523688 -5.15D-05 1.49D-04 2.73D-06 7188.2
1.51D-04 5.38D-06
d= 0,ls=0.0,diis 1043 -998.3431326211 1.97D-05 2.61D-04 2.46D-06 7194.4
5.53D-04 4.68D-06
d= 0,ls=0.0,diis 1044 -998.3431680086 -3.54D-05 3.37D-04 4.48D-06 7201.3
4.47D-04 9.42D-06
d= 0,ls=0.0,diis 1045 -998.3432407604 -7.28D-05 7.86D-05 8.48D-06 7207.5
1.30D-04 1.70D-05
d= 0,ls=0.0,diis 1046 -998.3432198021 2.10D-05 6.91D-04 6.73D-06 7213.6
6.69D-04 1.39D-05
d= 0,ls=0.0,diis 1047 -998.3433186311 -9.88D-05 2.31D-03 1.52D-05 7221.5
2.12D-03 2.92D-05
d= 0,ls=0.0,diis 1048 -998.3429970162 3.22D-04 4.07D-04 4.58D-06 7227.6
3.54D-04 8.67D-06
d= 0,ls=0.0,diis 1049 -998.3430445858 -4.76D-05 6.08D-04 3.53D-06 7234.0
5.61D-04 6.47D-06
d= 0,ls=0.0,diis 1050 -998.3431087972 -6.42D-05 3.92D-04 3.69D-06 7240.9
4.08D-04 6.58D-06
d= 0,ls=0.0,diis 1051 -998.3430641301 4.47D-05 3.24D-04 3.10D-06 7248.3
3.50D-04 5.63D-06
d= 0,ls=0.0,diis 1052 -998.3430203150 4.38D-05 5.94D-04 3.28D-06 7254.8
9.63D-04 5.81D-06
d= 0,ls=0.0,diis 1053 -998.3431008303 -8.05D-05 2.69D-04 2.82D-06 7261.3
4.37D-04 5.73D-06
d= 0,ls=0.0,diis 1054 -998.3431429287 -4.21D-05 2.83D-04 4.19D-06 7267.8
3.20D-04 8.39D-06
d= 0,ls=0.0,diis 1055 -998.3431532225 -1.03D-05 4.02D-05 4.37D-06 7273.9
7.19D-05 9.03D-06
d= 0,ls=0.0,diis 1056 -998.3431529608 2.62D-07 3.56D-04 4.28D-06 7280.1
3.69D-04 8.86D-06
d= 0,ls=0.0,diis 1057 -998.3431049332 4.80D-05 4.15D-04 3.35D-06 7286.6
4.68D-04 6.98D-06
d= 0,ls=0.0,diis 1058 -998.3430539187 5.10D-05 1.18D-03 2.58D-06 7292.7
1.58D-03 5.48D-06
d= 0,ls=0.0,diis 1059 -998.3428069924 2.47D-04 3.69D-04 8.36D-06 7298.9
5.08D-04 1.79D-05
d= 0,ls=0.0,diis 1060 -998.3429216419 -1.15D-04 4.00D-04 4.89D-06 7305.0
4.44D-04 7.87D-06
d= 0,ls=0.0,diis 1061 -998.3429957973 -7.42D-05 9.51D-05 2.74D-06 7311.3
1.11D-04 5.17D-06
d= 0,ls=0.0,diis 1062 -998.3430117816 -1.60D-05 5.65D-05 2.36D-06 7317.5
6.18D-05 4.87D-06
d= 0,ls=0.0,diis 1063 -998.3430052120 6.57D-06 1.81D-04 2.43D-06 7324.7
2.15D-04 4.78D-06
d= 0,ls=0.0,diis 1064 -998.3429724467 3.28D-05 3.71D-04 3.47D-06 7330.9
6.37D-04 5.70D-06
d= 0,ls=0.0,diis 1065 -998.3429967301 -2.43D-05 2.05D-04 2.65D-06 7337.1
1.28D-04 5.70D-06
d= 0,ls=0.0,diis 1066 -998.3429895748 7.16D-06 9.78D-04 3.09D-06 7343.3
1.08D-03 6.95D-06
d= 0,ls=0.0,diis 1067 -998.3431141296 -1.25D-04 1.00D-03 1.42D-06 7351.0
1.07D-03 3.95D-06
d= 0,ls=0.0,diis 1068 -998.3432899484 -1.76D-04 1.85D-03 7.96D-06 7357.5
2.16D-03 1.75D-05
d= 0,ls=0.0,diis 1069 -998.3429732416 3.17D-04 6.03D-04 3.43D-06 7364.0
7.02D-04 6.97D-06
d= 0,ls=0.0,diis 1070 -998.3428284282 1.45D-04 4.35D-04 8.35D-06 7370.4
4.65D-04 1.78D-05
d= 0,ls=0.0,diis 1071 -998.3429283835 -1.00D-04 1.73D-04 4.74D-06 7377.0
2.61D-04 1.04D-05
d= 0,ls=0.0,diis 1072 -998.3429009280 2.75D-05 2.90D-04 5.27D-06 7384.4
3.44D-04 1.18D-05
d= 0,ls=0.0,diis 1073 -998.3428555233 4.54D-05 1.57D-04 6.59D-06 7390.7
2.22D-04 1.48D-05
d= 0,ls=0.0,diis 1074 -998.3428675028 -1.20D-05 7.55D-04 6.34D-06 7396.8
7.49D-04 1.42D-05
d= 0,ls=0.0,diis 1075 -998.3429481998 -8.07D-05 6.94D-05 4.17D-06 7403.3
8.12D-05 9.56D-06
d= 0,ls=0.0,diis 1076 -998.3429539656 -5.77D-06 1.95D-04 3.93D-06 7410.2
1.78D-04 9.06D-06
d= 0,ls=0.0,diis 1077 -998.3429219499 3.20D-05 7.19D-04 4.65D-06 7416.7
5.66D-04 1.06D-05
d= 0,ls=0.0,diis 1078 -998.3428370699 8.49D-05 1.33D-03 7.03D-06 7423.4
1.70D-03 1.62D-05
d= 0,ls=0.0,diis 1079 -998.3431105009 -2.73D-04 5.46D-04 2.29D-06 7429.9
4.53D-04 2.41D-06
d= 0,ls=0.0,diis 1080 -998.3431699581 -5.95D-05 8.55D-04 2.69D-06 7437.0
1.10D-03 6.85D-06
d= 0,ls=0.0,diis 1081 -998.3433745870 -2.05D-04 6.73D-04 1.88D-05 7443.6
1.01D-03 3.73D-05
d= 0,ls=0.0,diis 1082 -998.3431755760 1.99D-04 6.02D-05 5.61D-06 7450.1
3.44D-05 1.11D-05
d= 0,ls=0.0,diis 1083 -998.3431720638 3.51D-06 4.54D-04 5.97D-06 7456.2
6.07D-04 1.17D-05
d= 0,ls=0.0,diis 1084 -998.3432529976 -8.09D-05 8.17D-05 1.08D-05 7462.4
1.45D-04 2.10D-05
d= 0,ls=0.0,diis 1085 -998.3432340566 1.89D-05 6.23D-04 9.77D-06 7468.8
6.36D-04 1.90D-05
d= 0,ls=0.0,diis 1086 -998.3433703054 -1.36D-04 3.16D-04 2.63D-05 7474.9
3.09D-04 4.66D-05
d= 0,ls=0.0,diis 1087 -998.3432986564 7.16D-05 2.13D-04 1.57D-05 7483.4
2.64D-04 2.91D-05
d= 0,ls=0.0,diis 1088 -998.3432452918 5.34D-05 1.13D-03 1.03D-05 7489.5
1.56D-03 1.99D-05
d= 0,ls=0.0,diis 1089 -998.3430229147 2.22D-04 5.76D-04 5.94D-06 7495.7
7.04D-04 1.12D-05
d= 0,ls=0.0,diis 1090 -998.3431088604 -8.59D-05 8.97D-04 7.33D-06 7502.5
1.12D-03 1.27D-05
d= 0,ls=0.0,diis 1091 -998.3432798201 -1.71D-04 3.57D-04 2.20D-05 7509.1
4.63D-04 3.66D-05
d= 0,ls=0.0,diis 1092 -998.3433864943 -1.07D-04 3.97D-04 3.86D-05 7515.3
3.38D-04 6.28D-05
d= 0,ls=0.0,diis 1093 -998.3433141030 7.24D-05 3.02D-04 2.30D-05 7521.4
3.68D-04 3.98D-05
d= 0,ls=0.0,diis 1094 -998.3432484048 6.57D-05 5.20D-04 1.42D-05 7528.6
5.49D-04 2.56D-05
d= 0,ls=0.0,diis 1095 -998.3433566281 -1.08D-04 4.13D-04 3.55D-05 7534.7
4.09D-04 5.71D-05
d= 0,ls=0.0,diis 1096 -998.3434628233 -1.06D-04 1.56D-03 6.14D-05 7541.2
1.64D-03 9.47D-05
d= 0,ls=0.0,diis 1097 -998.3431372072 3.26D-04 3.90D-04 3.38D-06 7547.4
4.03D-04 7.47D-06
d= 0,ls=0.0,diis 1098 -998.3431452658 -8.06D-06 2.19D-04 4.50D-06 7553.6
2.90D-05 9.48D-06
d= 0,ls=0.0,diis 1099 -998.3431469269 -1.66D-06 1.19D-03 4.60D-06 7560.2
1.57D-03 9.18D-06
d= 0,ls=0.0,diis 1100 -998.3429440378 2.03D-04 2.01D-03 4.82D-06 7566.3
2.44D-03 1.08D-05
d= 0,ls=0.0,diis 1101 -998.3433046899 -3.61D-04 3.42D-04 2.36D-05 7572.8
3.49D-04 3.97D-05
d= 0,ls=0.0,diis 1102 -998.3433861010 -8.14D-05 5.17D-04 3.44D-05 7580.2
6.46D-04 5.71D-05
d= 0,ls=0.0,diis 1103 -998.3432462941 1.40D-04 1.11D-04 1.15D-05 7587.4
7.71D-05 2.15D-05
d= 0,ls=0.0,diis 1104 -998.3432575581 -1.13D-05 3.39D-04 9.53D-06 7593.9
1.98D-04 1.93D-05
d= 0,ls=0.0,diis 1105 -998.3432964087 -3.89D-05 9.12D-05 1.60D-05 7600.0
8.56D-05 3.00D-05
d= 0,ls=0.0,diis 1106 -998.3432997169 -3.31D-06 4.17D-04 1.78D-05 7606.1
3.31D-04 3.23D-05
d= 0,ls=0.0,diis 1107 -998.3432366274 6.31D-05 5.05D-04 1.28D-05 7612.5
2.33D-04 2.34D-05
d= 0,ls=0.0,diis 1108 -998.3432209705 1.57D-05 2.36D-04 1.37D-05 7618.9
2.06D-04 2.35D-05
d= 0,ls=0.0,diis 1109 -998.3432583354 -3.74D-05 5.92D-04 1.72D-05 7625.3
2.93D-04 2.95D-05
d= 0,ls=0.0,diis 1110 -998.3432512321 7.10D-06 1.49D-03 1.33D-05 7631.4
1.73D-03 2.41D-05
d= 0,ls=0.0,diis 1111 -998.3430055534 2.46D-04 3.69D-04 4.06D-06 7637.5
3.70D-04 8.38D-06
d= 0,ls=0.0,diis 1112 -998.3430508940 -4.53D-05 7.87D-04 3.80D-06 7643.7
7.05D-04 7.54D-06
d= 0,ls=0.0,diis 1113 -998.3431203909 -6.95D-05 3.14D-04 4.97D-06 7649.9
4.07D-04 9.87D-06
d= 0,ls=0.0,diis 1114 -998.3431647358 -4.43D-05 4.60D-05 6.42D-06 7656.3
1.77D-05 1.25D-05
d= 0,ls=0.0,diis 1115 -998.3431646879 4.78D-08 5.76D-05 6.70D-06 7662.8
6.20D-05 1.29D-05
d= 0,ls=0.0,diis 1116 -998.3431557049 8.98D-06 6.99D-05 6.33D-06 7670.5
4.08D-05 1.23D-05
d= 0,ls=0.0,diis 1117 -998.3431611974 -5.49D-06 3.45D-04 6.55D-06 7678.2
4.37D-04 1.27D-05
d= 0,ls=0.0,diis 1118 -998.3431017518 5.94D-05 5.31D-04 4.40D-06 7685.3
3.62D-04 8.98D-06
d= 0,ls=0.0,diis 1119 -998.3430596768 4.21D-05 5.96D-04 3.69D-06 7691.4
2.75D-04 7.97D-06
d= 0,ls=0.0,diis 1120 -998.3430640679 -4.39D-06 8.69D-05 3.44D-06 7697.5
1.09D-04 7.31D-06
d= 0,ls=0.0,diis 1121 -998.3430552398 8.83D-06 1.07D-03 3.41D-06 7703.7
9.44D-04 7.06D-06
d= 0,ls=0.0,diis 1122 -998.3429517451 1.03D-04 5.37D-04 4.90D-06 7710.4
7.02D-04 9.68D-06
d= 0,ls=0.0,diis 1123 -998.3430484383 -9.67D-05 5.51D-04 3.13D-06 7717.7
4.21D-04 5.63D-06
d= 0,ls=0.0,diis 1124 -998.3430924461 -4.40D-05 5.58D-04 3.18D-06 7723.8
6.48D-04 6.64D-06
d= 0,ls=0.0,diis 1125 -998.3431806423 -8.82D-05 1.40D-04 4.40D-06 7730.0
1.32D-04 9.38D-06
d= 0,ls=0.0,diis 1126 -998.3432015351 -2.09D-05 1.47D-04 4.97D-06 7738.0
2.63D-04 1.06D-05
d= 0,ls=0.0,diis 1127 -998.3432394404 -3.79D-05 5.64D-04 7.08D-06 7744.4
1.67D-04 1.48D-05
d= 0,ls=0.0,diis 1128 -998.3432457284 -6.29D-06 3.46D-04 8.31D-06 7750.8
4.04D-05 1.73D-05
d= 0,ls=0.0,diis 1129 -998.3432479192 -2.19D-06 1.30D-04 9.55D-06 7757.1
7.11D-05 1.91D-05
d= 0,ls=0.0,diis 1130 -998.3432356315 1.23D-05 5.61D-04 8.91D-06 7763.3
2.24D-04 1.79D-05
d= 0,ls=0.0,diis 1131 -998.3432593062 -2.37D-05 3.52D-04 1.19D-05 7770.0
1.03D-04 2.28D-05
d= 0,ls=0.0,diis 1132 -998.3432757611 -1.65D-05 1.68D-03 1.36D-05 7776.2
2.00D-03 2.58D-05
d= 0,ls=0.0,diis 1133 -998.3429909110 2.85D-04 2.46D-04 5.01D-06 7782.3
3.58D-04 1.00D-05
d= 0,ls=0.0,diis 1134 -998.3429379506 5.30D-05 6.60D-04 5.93D-06 7789.2
9.94D-04 1.30D-05
d= 0,ls=0.0,diis 1135 -998.3430691161 -1.31D-04 4.54D-04 3.46D-06 7795.7
4.73D-04 7.78D-06
d= 0,ls=0.0,diis 1136 -998.3431137046 -4.46D-05 2.11D-04 3.50D-06 7801.8
2.46D-04 7.54D-06
d= 0,ls=0.0,diis 1137 -998.3431088594 4.85D-06 8.24D-04 3.25D-06 7808.1
3.66D-04 6.95D-06
d= 0,ls=0.0,diis 1138 -998.3430915315 1.73D-05 4.42D-04 2.42D-06 7814.8
2.25D-04 5.16D-06
d= 0,ls=0.0,diis 1139 -998.3430695479 2.20D-05 3.10D-04 2.54D-06 7820.9
5.74D-04 5.43D-06
d= 0,ls=0.0,diis 1140 -998.3430672446 2.30D-06 3.96D-04 2.73D-06 7827.1
4.48D-05 5.53D-06
d= 0,ls=0.0,diis 1141 -998.3430669793 2.65D-07 4.39D-04 2.77D-06 7833.2
2.06D-04 5.35D-06
d= 0,ls=0.0,diis 1142 -998.3430791595 -1.22D-05 9.26D-04 2.77D-06 7840.6
1.74D-03 5.51D-06
d= 0,ls=0.0,diis 1143 -998.3431961212 -1.17D-04 8.14D-04 5.65D-06 7847.9
9.30D-05 7.69D-06
d= 0,ls=0.0,diis 1144 -998.3431979540 -1.83D-06 3.65D-03 7.34D-06 7855.6
3.84D-03 1.06D-05
d= 0,ls=0.0,diis 1145 -998.3422512411 9.47D-04 2.25D-03 8.18D-05 7861.9
2.10D-03 6.22D-05
d= 0,ls=0.0,diis 1146 -998.3429339486 -6.83D-04 1.77D-03 2.61D-05 7868.1
1.22D-03 1.75D-05
d= 0,ls=0.0,diis 1147 -998.3430994710 -1.66D-04 1.62D-03 1.41D-05 7875.0
4.36D-04 1.34D-05
d= 0,ls=0.0,diis 1148 -998.3431191819 -1.97D-05 2.03D-04 2.33D-06 7881.4
1.77D-04 4.01D-06
d= 0,ls=0.0,diis 1149 -998.3431406694 -2.15D-05 5.12D-04 2.73D-06 7888.6
5.65D-04 4.23D-06
d= 0,ls=0.0,diis 1150 -998.3431712841 -3.06D-05 3.57D-04 2.93D-06 7894.7
1.58D-04 4.32D-06
d= 0,ls=0.0,diis 1151 -998.3431532971 1.80D-05 5.27D-04 2.79D-06 7902.8
8.38D-04 4.11D-06
d= 0,ls=0.0,diis 1152 -998.3431476787 5.62D-06 1.61D-04 2.67D-06 7908.9
3.01D-04 4.47D-06
d= 0,ls=0.0,diis 1153 -998.3431801115 -3.24D-05 8.05D-04 3.14D-06 7915.4
4.25D-04 5.52D-06
d= 0,ls=0.0,diis 1154 -998.3432231276 -4.30D-05 1.04D-04 4.00D-06 7922.1
2.86D-05 6.16D-06
d= 0,ls=0.0,diis 1155 -998.3432251946 -2.07D-06 1.35D-03 4.12D-06 7928.2
1.31D-03 6.06D-06
d= 0,ls=0.0,diis 1156 -998.3430755318 1.50D-04 6.90D-04 2.05D-06 7934.4
9.07D-04 2.04D-06
d= 0,ls=0.0,diis 1157 -998.3429722826 1.03D-04 9.82D-04 2.48D-06 7940.6
1.07D-03 5.63D-06
d= 0,ls=0.0,diis 1158 -998.3427543176 2.18D-04 1.30D-03 1.01D-05 7947.8
8.24D-04 2.18D-05
d= 0,ls=0.0,diis 1159 -998.3429438101 -1.89D-04 7.51D-04 4.04D-06 7954.5
5.87D-04 6.72D-06
d= 0,ls=0.0,diis 1160 -998.3430164455 -7.26D-05 1.29D-04 2.41D-06 7960.9
2.23D-05 4.91D-06
d= 0,ls=0.0,diis 1161 -998.3430154174 1.03D-06 2.76D-04 2.60D-06 7967.1
2.97D-04 5.74D-06
d= 0,ls=0.0,diis 1162 -998.3430534529 -3.80D-05 7.93D-04 1.99D-06 7973.5
8.33D-04 4.44D-06
d= 0,ls=0.0,diis 1163 -998.3431599932 -1.07D-04 4.01D-04 2.77D-06 7979.6
4.02D-04 6.23D-06
d= 0,ls=0.0,diis 1164 -998.3431041839 5.58D-05 7.52D-04 2.19D-06 7985.8
7.61D-04 4.23D-06
d= 0,ls=0.0,diis 1165 -998.3430096042 9.46D-05 3.44D-04 2.71D-06 7991.9
3.92D-04 5.88D-06
d= 0,ls=0.0,diis 1166 -998.3429528610 5.67D-05 2.49D-04 3.96D-06 7998.7
3.23D-04 8.23D-06
d= 0,ls=0.0,diis 1167 -998.3429972785 -4.44D-05 5.01D-04 3.01D-06 8005.2
6.46D-04 6.32D-06
d= 0,ls=0.0,diis 1168 -998.3430749480 -7.77D-05 2.34D-04 2.42D-06 8011.3
3.25D-04 5.45D-06
d= 0,ls=0.0,diis 1169 -998.3431103425 -3.54D-05 1.62D-04 2.84D-06 8017.4
2.17D-04 6.25D-06
d= 0,ls=0.0,diis 1170 -998.3430863289 2.40D-05 1.55D-04 2.54D-06 8023.5
1.86D-04 5.55D-06
d= 0,ls=0.0,diis 1171 -998.3430692489 1.71D-05 1.43D-04 2.50D-06 8029.7
1.50D-04 5.49D-06
d= 0,ls=0.0,diis 1172 -998.3430520644 1.72D-05 5.17D-05 2.49D-06 8035.8
2.91D-05 5.44D-06
d= 0,ls=0.0,diis 1173 -998.3430519144 1.50D-07 1.88D-04 2.48D-06 8042.2
1.65D-04 5.40D-06
d= 0,ls=0.0,diis 1174 -998.3430708622 -1.89D-05 3.25D-04 2.30D-06 8048.4
4.10D-04 5.12D-06
d= 0,ls=0.0,diis 1175 -998.3430221207 4.87D-05 1.83D-04 2.48D-06 8054.6
1.31D-04 5.35D-06
d= 0,ls=0.0,diis 1176 -998.3430051882 1.69D-05 3.55D-04 2.76D-06 8063.5
4.02D-04 5.85D-06
d= 0,ls=0.0,diis 1177 -998.3430544102 -4.92D-05 4.61D-04 2.44D-06 8069.8
3.18D-04 5.19D-06
d= 0,ls=0.0,diis 1178 -998.3430536963 7.14D-07 5.44D-04 2.76D-06 8076.4
5.46D-04 5.61D-06
d= 0,ls=0.0,diis 1179 -998.3431202897 -6.66D-05 4.95D-04 3.15D-06 8082.5
4.23D-04 6.91D-06
d= 0,ls=0.0,diis 1180 -998.3431126138 7.68D-06 5.38D-04 2.63D-06 8089.0
6.47D-04 5.82D-06
d= 0,ls=0.0,diis 1181 -998.3431785091 -6.59D-05 3.35D-04 4.84D-06 8095.2
1.91D-04 1.03D-05
d= 0,ls=0.0,diis 1182 -998.3432092169 -3.07D-05 2.23D-04 6.56D-06 8101.3
7.31D-05 1.36D-05
d= 0,ls=0.0,diis 1183 -998.3432106302 -1.41D-06 1.21D-04 6.74D-06 8107.5
1.71D-04 1.39D-05
d= 0,ls=0.0,diis 1184 -998.3432371999 -2.66D-05 6.63D-04 8.39D-06 8114.6
3.60D-04 1.71D-05
d= 0,ls=0.0,diis 1185 -998.3432544112 -1.72D-05 9.01D-05 1.13D-05 8120.8
1.27D-04 2.18D-05
d= 0,ls=0.0,diis 1186 -998.3432755763 -2.12D-05 1.09D-03 1.27D-05 8127.0
1.27D-03 2.44D-05
d= 0,ls=0.0,diis 1187 -998.3430842232 1.91D-04 7.51D-04 5.91D-06 8133.5
4.89D-04 1.01D-05
d= 0,ls=0.0,diis 1188 -998.3430808663 3.36D-06 9.69D-04 6.75D-06 8140.0
8.30D-04 1.12D-05
d= 0,ls=0.0,diis 1189 -998.3429743841 1.06D-04 1.31D-03 5.57D-06 8146.4
1.41D-03 1.05D-05
d= 0,ls=0.0,diis 1190 -998.3431523469 -1.78D-04 6.64D-04 5.57D-06 8154.0
4.90D-04 1.05D-05
d= 0,ls=0.0,diis 1191 -998.3432309657 -7.86D-05 1.90D-04 9.99D-06 8160.3
1.05D-04 1.86D-05
d= 0,ls=0.0,diis 1192 -998.3432265689 4.40D-06 2.10D-05 9.66D-06 8166.4
2.76D-05 1.83D-05
d= 0,ls=0.0,diis 1193 -998.3432301141 -3.55D-06 7.12D-04 9.80D-06 8172.6
3.10D-04 1.85D-05
d= 0,ls=0.0,diis 1194 -998.3432031449 2.70D-05 2.59D-04 8.85D-06 8178.7
1.76D-04 1.61D-05
d= 0,ls=0.0,diis 1195 -998.3431980126 5.13D-06 5.23D-04 9.72D-06 8184.9
3.72D-04 1.72D-05
d= 0,ls=0.0,diis 1196 -998.3431438997 5.41D-05 7.54D-04 5.03D-06 8193.8
7.81D-04 9.89D-06
d= 0,ls=0.0,diis 1197 -998.3430553648 8.85D-05 5.63D-05 3.83D-06 8199.9
5.31D-05 6.88D-06
d= 0,ls=0.0,diis 1198 -998.3430537425 1.62D-06 2.11D-04 3.80D-06 8207.1
2.52D-04 6.76D-06
d= 0,ls=0.0,diis 1199 -998.3430787797 -2.50D-05 1.31D-03 3.83D-06 8214.6
8.88D-04 7.22D-06
d= 0,ls=0.0,diis 1200 -998.3429672695 1.12D-04 8.72D-04 5.19D-06 8221.0
1.30D-03 9.13D-06
d= 0,ls=0.0,diis 1201 -998.3431025898 -1.35D-04 5.54D-04 5.45D-06 8228.7
1.95D-04 8.43D-06
d= 0,ls=0.0,diis 1202 -998.3431185463 -1.60D-05 4.12D-04 3.82D-06 8235.2
2.84D-04 7.45D-06
d= 0,ls=0.0,diis 1203 -998.3431117749 6.77D-06 6.42D-04 4.08D-06 8241.3
3.02D-04 8.09D-06
d= 0,ls=0.0,diis 1204 -998.3431373480 -2.56D-05 7.05D-04 4.70D-06 8247.5
5.25D-04 9.48D-06
d= 0,ls=0.0,diis 1205 -998.3431654175 -2.81D-05 1.72D-03 4.73D-06 8254.6
1.25D-03 9.86D-06
d= 0,ls=0.0,diis 1206 -998.3434169193 -2.52D-04 1.23D-03 3.20D-05 8261.1
9.24D-04 5.63D-05
d= 0,ls=0.0,diis 1207 -998.3432143728 2.03D-04 6.47D-04 1.10D-05 8267.2
5.52D-04 1.99D-05
d= 0,ls=0.0,diis 1208 -998.3431309275 8.34D-05 9.81D-05 8.09D-06 8275.2
1.14D-04 1.36D-05
d= 0,ls=0.0,diis 1209 -998.3431233894 7.54D-06 2.81D-04 7.00D-06 8281.9
3.28D-04 1.22D-05
d= 0,ls=0.0,diis 1210 -998.3431566706 -3.33D-05 1.36D-03 6.45D-06 8289.3
1.51D-03 1.21D-05
d= 0,ls=0.0,diis 1211 -998.3429685302 1.88D-04 1.33D-03 5.37D-06 8295.8
1.65D-03 1.07D-05
d= 0,ls=0.0,diis 1212 -998.3431725347 -2.04D-04 3.83D-04 5.89D-06 8302.7
2.59D-04 1.15D-05
d= 0,ls=0.0,diis 1213 -998.3432136522 -4.11D-05 1.40D-04 8.97D-06 8310.4
1.00D-04 1.70D-05
d= 0,ls=0.0,diis 1214 -998.3432313728 -1.77D-05 3.57D-05 1.03D-05 8317.4
2.97D-05 1.94D-05
d= 0,ls=0.0,diis 1215 -998.3432297389 1.63D-06 4.97D-04 1.01D-05 8325.0
2.89D-04 1.91D-05
d= 0,ls=0.0,diis 1216 -998.3432210714 8.67D-06 6.53D-04 1.04D-05 8331.4
6.95D-04 1.93D-05
d= 0,ls=0.0,diis 1217 -998.3431245994 9.65D-05 2.39D-04 4.69D-06 8337.8
1.56D-04 9.23D-06
d= 0,ls=0.0,diis 1218 -998.3431392233 -1.46D-05 7.84D-04 4.67D-06 8344.7
4.27D-04 9.31D-06
d= 0,ls=0.0,diis 1219 -998.3431040196 3.52D-05 1.23D-04 4.32D-06 8350.9
5.81D-05 7.99D-06
d= 0,ls=0.0,diis 1220 -998.3431040381 -1.85D-08 4.90D-04 4.17D-06 8357.0
5.15D-04 7.79D-06
d= 0,ls=0.0,diis 1221 -998.3431696601 -6.56D-05 1.56D-03 7.10D-06 8363.9
1.68D-03 1.28D-05
d= 0,ls=0.0,diis 1222 -998.3429518775 2.18D-04 1.30D-03 5.82D-06 8371.0
1.16D-03 1.03D-05
d= 0,ls=0.0,diis 1223 -998.3431115628 -1.60D-04 3.09D-04 4.09D-06 8377.9
9.61D-05 7.51D-06
d= 0,ls=0.0,diis 1224 -998.3431220919 -1.05D-05 1.54D-04 3.52D-06 8384.1
9.20D-05 7.26D-06
d= 0,ls=0.0,diis 1225 -998.3431338217 -1.17D-05 5.33D-04 3.70D-06 8390.2
3.15D-04 7.69D-06
d= 0,ls=0.0,diis 1226 -998.3430950985 3.87D-05 7.13D-04 3.24D-06 8396.4
5.99D-04 6.22D-06
d= 0,ls=0.0,diis 1227 -998.3431749812 -7.99D-05 1.00D-03 4.60D-06 8403.2
7.73D-04 8.61D-06
d= 0,ls=0.0,diis 1228 -998.3430894703 8.55D-05 5.17D-04 3.47D-06 8409.8
4.99D-04 6.83D-06
d= 0,ls=0.0,diis 1229 -998.3430464253 4.30D-05 1.07D-03 3.72D-06 8415.9
6.34D-04 6.78D-06
d= 0,ls=0.0,diis 1230 -998.3430296058 1.68D-05 3.82D-04 4.09D-06 8422.5
2.50D-04 7.58D-06
d= 0,ls=0.0,diis 1231 -998.3429987332 3.09D-05 1.43D-03 4.74D-06 8428.7
7.36D-04 8.87D-06
d= 0,ls=0.0,diis 1232 -998.3430466375 -4.79D-05 6.56D-04 2.96D-06 8435.9
5.90D-04 4.81D-06
d= 0,ls=0.0,diis 1233 -998.3429640798 8.26D-05 8.85D-04 4.14D-06 8442.0
8.62D-04 6.81D-06
d= 0,ls=0.0,diis 1234 -998.3430751679 -1.11D-04 6.21D-04 3.43D-06 8448.1
3.10D-04 5.50D-06
d= 0,ls=0.0,diis 1235 -998.3430920599 -1.69D-05 1.14D-03 4.69D-06 8454.3
6.54D-04 7.29D-06
d= 0,ls=0.0,diis 1236 -998.3431610062 -6.89D-05 9.35D-04 1.31D-05 8460.9
5.43D-04 1.72D-05
d= 0,ls=0.0,diis 1237 -998.3431046753 5.63D-05 1.26D-03 6.36D-06 8467.6
1.36D-03 8.73D-06
d= 0,ls=0.0,diis 1238 -998.3433494500 -2.45D-04 9.73D-04 1.67D-05 8473.8
7.72D-04 3.01D-05
d= 0,ls=0.0,diis 1239 -998.3431981391 1.51D-04 6.18D-04 7.11D-06 8480.4
4.42D-04 1.33D-05
d= 0,ls=0.0,diis 1240 -998.3431418877 5.63D-05 3.20D-04 5.26D-06 8487.1
1.92D-04 9.54D-06
d= 0,ls=0.0,diis 1241 -998.3431192075 2.27D-05 4.96D-04 4.88D-06 8493.8
2.95D-04 8.76D-06
d= 0,ls=0.0,diis 1242 -998.3431177144 1.49D-06 7.37D-04 4.81D-06 8499.9
6.08D-04 8.83D-06
d= 0,ls=0.0,diis 1243 -998.3430532821 6.44D-05 7.60D-04 4.74D-06 8506.3
3.82D-04 8.07D-06
d= 0,ls=0.0,diis 1244 -998.3430591296 -5.85D-06 7.90D-04 4.88D-06 8513.0
4.53D-04 8.55D-06
d= 0,ls=0.0,diis 1245 -998.3430847883 -2.57D-05 4.81D-04 5.34D-06 8519.9
3.01D-04 9.14D-06
d= 0,ls=0.0,diis 1246 -998.3430940347 -9.25D-06 3.89D-04 5.80D-06 8526.5
3.03D-04 9.72D-06
d= 0,ls=0.0,diis 1247 -998.3430719363 2.21D-05 1.31D-04 5.92D-06 8533.1
1.05D-04 1.01D-05
d= 0,ls=0.0,diis 1248 -998.3430763615 -4.43D-06 1.80D-03 6.04D-06 8539.3
9.64D-04 1.02D-05
d= 0,ls=0.0,diis 1249 -998.3429682688 1.08D-04 3.42D-03 4.94D-06 8545.4
1.82D-03 9.41D-06
d= 0,ls=0.0,diis 1250 -998.3424794373 4.89D-04 1.81D-03 4.34D-05 8551.9
9.90D-04 4.90D-05
d= 0,ls=0.0,diis 1251 -998.3428589179 -3.79D-04 4.92D-04 1.20D-05 8558.0
5.67D-04 1.13D-05
d= 0,ls=0.0,diis 1252 -998.3428578686 1.05D-06 3.10D-04 1.60D-05 8564.6
2.54D-04 1.77D-05
d= 0,ls=0.0,diis 1253 -998.3427918835 6.60D-05 1.37D-03 1.98D-05 8570.8
1.31D-03 2.23D-05
d= 0,ls=0.0,diis 1254 -998.3430179044 -2.26D-04 1.17D-04 1.18D-05 8577.4
1.07D-04 1.37D-05
d= 0,ls=0.0,diis 1255 -998.3430325153 -1.46D-05 1.49D-03 1.07D-05 8584.7
1.08D-03 1.24D-05
d= 0,ls=0.0,diis 1256 -998.3431798410 -1.47D-04 6.80D-04 4.67D-06 8591.9
7.65D-04 7.87D-06
d= 0,ls=0.0,diis 1257 -998.3430957374 8.41D-05 8.03D-04 3.81D-06 8598.5
6.40D-04 4.84D-06
d= 0,ls=0.0,diis 1258 -998.3431677081 -7.20D-05 3.09D-04 4.21D-06 8604.7
3.23D-04 7.50D-06
d= 0,ls=0.0,diis 1259 -998.3432195089 -5.18D-05 4.95D-04 6.58D-06 8612.3
2.37D-04 1.28D-05
d= 0,ls=0.0,diis 1260 -998.3432189152 5.94D-07 6.04D-04 5.48D-06 8618.4
3.26D-04 1.15D-05
d= 0,ls=0.0,diis 1261 -998.3431831040 3.58D-05 2.38D-04 4.84D-06 8626.2
3.20D-04 9.71D-06
d= 0,ls=0.0,diis 1262 -998.3431430141 4.01D-05 1.39D-04 4.04D-06 8632.3
1.66D-04 7.97D-06
d= 0,ls=0.0,diis 1263 -998.3431238411 1.92D-05 9.09D-04 3.62D-06 8639.5
9.23D-04 7.09D-06
d= 0,ls=0.0,diis 1264 -998.3430164034 1.07D-04 8.37D-04 3.49D-06 8645.7
5.72D-04 6.44D-06
d= 0,ls=0.0,diis 1265 -998.3430836016 -6.72D-05 6.37D-04 3.72D-06 8652.6
2.05D-04 7.33D-06
d= 0,ls=0.0,diis 1266 -998.3430616891 2.19D-05 3.57D-04 3.89D-06 8661.4
4.17D-04 7.28D-06
d= 0,ls=0.0,diis 1267 -998.3431010459 -3.94D-05 6.95D-04 3.65D-06 8669.5
1.14D-03 6.80D-06
d= 0,ls=0.0,diis 1268 -998.3432271319 -1.26D-04 2.30D-04 9.91D-06 8676.0
2.93D-04 1.80D-05
d= 0,ls=0.0,diis 1269 -998.3431848245 4.23D-05 3.49D-04 6.86D-06 8682.9
1.63D-04 1.25D-05
d= 0,ls=0.0,diis 1270 -998.3431924103 -7.59D-06 3.01D-04 8.95D-06 8689.2
3.06D-04 1.56D-05
d= 0,ls=0.0,diis 1271 -998.3432228983 -3.05D-05 1.25D-04 1.14D-05 8695.8
1.02D-04 1.97D-05
d= 0,ls=0.0,diis 1272 -998.3432270110 -4.11D-06 8.92D-05 1.12D-05 8702.1
1.04D-04 1.98D-05
d= 0,ls=0.0,diis 1273 -998.3432448234 -1.78D-05 6.22D-05 1.25D-05 8709.1
8.51D-05 2.19D-05
d= 0,ls=0.0,diis 1274 -998.3432322544 1.26D-05 1.26D-03 1.14D-05 8715.5
1.19D-03 2.00D-05
d= 0,ls=0.0,diis 1275 -998.3430771201 1.55D-04 4.11D-04 4.79D-06 8722.1
4.37D-04 8.46D-06
d= 0,ls=0.0,diis 1276 -998.3430223889 5.47D-05 1.63D-04 5.17D-06 8728.3
3.02D-04 9.43D-06
d= 0,ls=0.0,diis 1277 -998.3429897615 3.26D-05 1.64D-04 5.73D-06 8735.0
2.71D-04 1.05D-05
d= 0,ls=0.0,diis 1278 -998.3430050455 -1.53D-05 3.56D-04 5.33D-06 8741.6
4.67D-04 9.37D-06
d= 0,ls=0.0,diis 1279 -998.3430547541 -4.97D-05 3.76D-04 5.06D-06 8748.1
3.55D-04 8.69D-06
d= 0,ls=0.0,diis 1280 -998.3430916629 -3.69D-05 4.43D-04 5.11D-06 8754.3
2.71D-04 8.79D-06
d= 0,ls=0.0,diis 1281 -998.3431242418 -3.26D-05 1.83D-04 5.78D-06 8760.5
1.63D-04 1.01D-05
d= 0,ls=0.0,diis 1282 -998.3431080189 1.62D-05 2.65D-04 5.91D-06 8766.6
1.32D-04 1.00D-05
d= 0,ls=0.0,diis 1283 -998.3430923984 1.56D-05 7.83D-04 5.29D-06 8773.2
2.32D-04 9.34D-06
d= 0,ls=0.0,diis 1284 -998.3431136651 -2.13D-05 1.35D-03 4.21D-06 8781.4
2.29D-03 7.30D-06
d= 0,ls=0.0,diis 1285 -998.3434270427 -3.13D-04 1.63D-03 4.85D-05 8787.7
1.81D-03 7.19D-05
d= 0,ls=0.0,diis 1286 -998.3431638173 2.63D-04 1.40D-04 8.16D-06 8793.8
1.84D-04 1.34D-05
d= 0,ls=0.0,diis 1287 -998.3431868758 -2.31D-05 1.28D-04 1.10D-05 8799.9
1.66D-04 1.77D-05
d= 0,ls=0.0,diis 1288 -998.3431701176 1.68D-05 9.59D-04 8.72D-06 8806.0
1.20D-03 1.44D-05
d= 0,ls=0.0,diis 1289 -998.3430402435 1.30D-04 6.36D-04 3.47D-06 8812.4
6.99D-04 7.50D-06
d= 0,ls=0.0,diis 1290 -998.3429627237 7.75D-05 1.21D-03 3.66D-06 8821.2
1.01D-03 8.02D-06
d= 0,ls=0.0,diis 1291 -998.3430783479 -1.16D-04 3.22D-04 3.15D-06 8827.4
3.09D-04 5.91D-06
d= 0,ls=0.0,diis 1292 -998.3430517967 2.66D-05 8.11D-04 2.97D-06 8833.6
2.60D-04 5.72D-06
d= 0,ls=0.0,diis 1293 -998.3430737792 -2.20D-05 1.78D-04 3.60D-06 8840.0
2.36D-04 5.97D-06
d= 0,ls=0.0,diis 1294 -998.3430983537 -2.46D-05 3.00D-05 4.25D-06 8847.7
4.10D-05 7.27D-06
d= 0,ls=0.0,diis 1295 -998.3430938415 4.51D-06 2.93D-04 4.16D-06 8854.2
2.10D-04 7.20D-06
d= 0,ls=0.0,diis 1296 -998.3430773870 1.65D-05 1.52D-05 3.16D-06 8860.4
3.39D-05 5.17D-06
d= 0,ls=0.0,diis 1297 -998.3430759878 1.40D-06 2.26D-04 3.17D-06 8867.0
1.85D-04 5.22D-06
d= 0,ls=0.0,diis 1298 -998.3430593635 1.66D-05 4.02D-04 3.65D-06 8873.1
2.30D-04 5.67D-06
d= 0,ls=0.0,diis 1299 -998.3430589162 4.47D-07 3.94D-04 3.10D-06 8879.5
6.79D-04 5.07D-06
d= 0,ls=0.0,diis 1300 -998.3430893777 -3.05D-05 2.78D-03 4.43D-06 8885.9
8.22D-04 6.75D-06
d= 0,ls=0.0,diis 1301 -998.3429876816 1.02D-04 9.53D-04 1.29D-05 8892.2
2.02D-04 1.08D-05
d= 0,ls=0.0,diis 1302 -998.3429793333 8.35D-06 2.21D-04 9.00D-06 8901.0
1.47D-04 6.93D-06
d= 0,ls=0.0,diis 1303 -998.3429995349 -2.02D-05 6.92D-04 5.30D-06 8907.7
1.30D-03 5.19D-06
d= 0,ls=0.0,diis 1304 -998.3429440492 5.55D-05 5.55D-04 1.73D-06 8914.2
1.29D-03 4.84D-06
d= 0,ls=0.0,diis 1305 -998.3430254999 -8.15D-05 1.30D-03 3.09D-06 8920.7
2.98D-03 2.90D-06
d= 0,ls=0.0,diis 1306 -998.3431938933 -1.68D-04 7.92D-04 2.98D-05 8927.3
1.64D-03 2.77D-05
d= 0,ls=0.0,diis 1307 -998.3431376953 5.62D-05 3.36D-04 9.10D-06 8934.4
6.75D-04 8.87D-06
d= 0,ls=0.0,diis 1308 -998.3431105997 2.71D-05 4.44D-04 6.62D-06 8941.0
6.41D-04 6.72D-06
d= 0,ls=0.0,diis 1309 -998.3430902169 2.04D-05 4.02D-04 6.68D-06 8947.5
5.85D-04 7.12D-06
d= 0,ls=0.0,diis 1310 -998.3431110812 -2.09D-05 6.51D-04 6.45D-06 8953.5
1.76D-04 7.39D-06
d= 0,ls=0.0,diis 1311 -998.3431133014 -2.22D-06 1.28D-03 5.30D-06 8960.2
8.11D-04 5.60D-06
d= 0,ls=0.0,diis 1312 -998.3432370427 -1.24D-04 2.29D-03 1.42D-05 8966.5
2.17D-03 2.27D-05
d= 0,ls=0.0,diis 1313 -998.3429915984 2.45D-04 2.58D-04 4.52D-06 8973.2
4.27D-04 6.84D-06
d= 0,ls=0.0,diis 1314 -998.3429430586 4.85D-05 1.46D-03 6.07D-06 8979.3
2.12D-03 9.51D-06
d= 0,ls=0.0,diis 1315 -998.3431563861 -2.13D-04 3.11D-04 9.36D-06 8985.8
2.48D-04 1.29D-05
d= 0,ls=0.0,diis 1316 -998.3431824962 -2.61D-05 6.94D-04 1.24D-05 8991.9
5.53D-04 1.78D-05
d= 0,ls=0.0,diis 1317 -998.3431357997 4.67D-05 1.86D-04 4.32D-06 8998.4
2.76D-04 7.46D-06
d= 0,ls=0.0,diis 1318 -998.3431195037 1.63D-05 3.49D-04 3.67D-06 9005.6
8.07D-05 6.69D-06
d= 0,ls=0.0,diis 1319 -998.3431227241 -3.22D-06 2.01D-04 4.33D-06 9011.8
9.52D-05 7.77D-06
d= 0,ls=0.0,diis 1320 -998.3431154941 7.23D-06 5.78D-05 3.73D-06 9018.2
7.65D-05 6.87D-06
d= 0,ls=0.0,diis 1321 -998.3431216848 -6.19D-06 8.20D-04 3.77D-06 9024.3
3.65D-04 6.95D-06
d= 0,ls=0.0,diis 1322 -998.3431218441 -1.59D-07 3.07D-04 3.76D-06 9030.4
3.81D-04 6.78D-06
d= 0,ls=0.0,diis 1323 -998.3431469313 -2.51D-05 1.79D-03 3.05D-06 9036.6
7.13D-04 5.73D-06
d= 0,ls=0.0,diis 1324 -998.3430619181 8.50D-05 1.22D-03 1.40D-06 9042.7
1.28D-03 3.26D-06
d= 0,ls=0.0,diis 1325 -998.3429095515 1.52D-04 3.23D-03 6.01D-06 9048.8
1.34D-03 9.37D-06
d= 0,ls=0.0,diis 1326 -998.3430957504 -1.86D-04 9.40D-04 3.42D-06 9069.4
2.23D-04 3.71D-06
d= 0,ls=0.0,diis 1327 -998.3430814144 1.43D-05 1.26D-04 2.52D-06 9075.6
1.04D-04 3.72D-06
d= 0,ls=0.0,diis 1328 -998.3430929430 -1.15D-05 6.53D-04 2.48D-06 9082.8
3.94D-04 3.73D-06
d= 0,ls=0.0,diis 1329 -998.3430841400 8.80D-06 1.58D-04 2.22D-06 9089.3
2.22D-04 3.88D-06
d= 0,ls=0.0,diis 1330 -998.3430756321 8.51D-06 9.73D-04 2.35D-06 9095.8
6.93D-04 4.00D-06
d= 0,ls=0.0,diis 1331 -998.3431144057 -3.88D-05 1.83D-03 3.35D-06 9103.8
6.29D-04 4.19D-06
d= 0,ls=0.0,diis 1332 -998.3431879034 -7.35D-05 4.81D-04 3.86D-06 9110.0
3.84D-04 7.59D-06
d= 0,ls=0.0,diis 1333 -998.3431542513 3.37D-05 9.82D-04 3.24D-06 9117.8
7.54D-04 6.36D-06
d= 0,ls=0.0,diis 1334 -998.3430827515 7.15D-05 2.80D-04 2.78D-06 9125.0
2.75D-04 4.81D-06
d= 0,ls=0.0,diis 1335 -998.3430481561 3.46D-05 1.18D-03 2.95D-06 9132.4
4.10D-04 5.18D-06
d= 0,ls=0.0,diis 1336 -998.3430062410 4.19D-05 6.79D-04 7.40D-06 9138.6
5.75D-04 7.58D-06
d= 0,ls=0.0,diis 1337 -998.3429970314 9.21D-06 1.17D-03 3.69D-06 9145.1
7.68D-04 5.49D-06
d= 0,ls=0.0,diis 1338 -998.3429425993 5.44D-05 2.54D-04 8.02D-06 9151.5
3.69D-04 8.49D-06
d= 0,ls=0.0,diis 1339 -998.3429645281 -2.19D-05 1.37D-03 8.36D-06 9158.0
8.93D-04 8.65D-06
d= 0,ls=0.0,diis 1340 -998.3428624452 1.02D-04 3.57D-04 2.20D-05 9164.7
6.76D-04 2.37D-05
d= 0,ls=0.0,diis 1341 -998.3429217756 -5.93D-05 5.17D-04 2.45D-05 9170.9
5.10D-04 2.59D-05
d= 0,ls=0.0,diis 1342 -998.3430016549 -7.99D-05 3.51D-04 1.96D-05 9178.6
8.36D-05 1.99D-05
d= 0,ls=0.0,diis 1343 -998.3430049932 -3.34D-06 1.62D-03 1.23D-05 9185.5
8.60D-04 1.12D-05
d= 0,ls=0.0,diis 1344 -998.3431222697 -1.17D-04 1.19D-04 7.93D-07 9192.1
1.01D-04 3.09D-06
d= 0,ls=0.0,diis 1345 -998.3431362141 -1.39D-05 5.71D-04 8.07D-07 9198.3
5.90D-04 3.07D-06
d= 0,ls=0.0,diis 1346 -998.3430722041 6.40D-05 7.83D-04 1.12D-06 9205.0
8.00D-04 2.92D-06
d= 0,ls=0.0,diis 1347 -998.3429832019 8.90D-05 2.67D-04 2.45D-06 9211.7
1.78D-04 5.40D-06
d= 0,ls=0.0,diis 1348 -998.3429540539 2.91D-05 7.74D-04 3.22D-06 9217.8
2.83D-04 7.23D-06
d= 0,ls=0.0,diis 1349 -998.3429962168 -4.22D-05 9.85D-04 2.60D-06 9225.4
3.93D-04 5.73D-06
d= 0,ls=0.0,diis 1350 -998.3430427066 -4.65D-05 4.20D-04 2.25D-06 9234.3
1.70D-04 3.77D-06
d= 0,ls=0.0,diis 1351 -998.3430275251 1.52D-05 5.46D-04 2.08D-06 9240.5
6.32D-04 4.44D-06
d= 0,ls=0.0,diis 1352 -998.3430907642 -6.32D-05 1.20D-04 2.02D-06 9247.0
9.88D-05 2.22D-06
d= 0,ls=0.0,diis 1353 -998.3430803340 1.04D-05 4.87D-04 3.16D-06 9253.1
3.10D-04 3.79D-06
d= 0,ls=0.0,diis 1354 -998.3430427573 3.76D-05 1.14D-03 3.66D-06 9259.3
1.04D-03 4.30D-06
d= 0,ls=0.0,diis 1355 -998.3431791226 -1.36D-04 1.56D-03 5.00D-06 9268.5
1.13D-03 5.88D-06
d= 0,ls=0.0,diis 1356 -998.3430245645 1.55D-04 2.52D-04 5.21D-06 9275.8
1.53D-04 6.36D-06
d= 0,ls=0.0,diis 1357 -998.3430205257 4.04D-06 8.80D-04 3.62D-06 9281.9
1.98D-04 5.01D-06
d= 0,ls=0.0,diis 1358 -998.3430274059 -6.88D-06 2.44D-04 5.84D-06 9288.6
2.40D-04 6.28D-06
d= 0,ls=0.0,diis 1359 -998.3430010867 2.63D-05 2.79D-04 9.65D-06 9296.4
1.33D-04 1.05D-05
d= 0,ls=0.0,diis 1360 -998.3430068099 -5.72D-06 2.55D-04 6.13D-06 9302.5
1.15D-04 7.04D-06
d= 0,ls=0.0,diis 1361 -998.3430163886 -9.58D-06 1.06D-04 6.56D-06 9309.0
1.95D-04 6.91D-06
d= 0,ls=0.0,diis 1362 -998.3430142208 2.17D-06 2.51D-04 6.28D-06 9315.6
5.57D-04 6.62D-06
d= 0,ls=0.0,diis 1363 -998.3430202449 -6.02D-06 1.73D-03 5.60D-06 9322.2
8.29D-04 6.06D-06
d= 0,ls=0.0,diis 1364 -998.3429122865 1.08D-04 3.57D-03 4.60D-06 9329.0
2.68D-03 1.07D-05
d= 0,ls=0.0,diis 1365 -998.3432793596 -3.67D-04 7.04D-04 9.72D-06 9335.7
3.96D-04 2.06D-05
d= 0,ls=0.0,diis 1366 -998.3432065000 7.29D-05 1.42D-03 5.86D-06 9342.0
1.06D-03 1.31D-05
d= 0,ls=0.0,diis 1367 -998.3431007285 1.06D-04 3.68D-04 4.85D-06 9348.2
1.54D-04 7.81D-06
d= 0,ls=0.0,diis 1368 -998.3430992509 1.48D-06 4.62D-04 5.20D-06 9354.5
2.06D-04 8.44D-06
d= 0,ls=0.0,diis 1369 -998.3430836136 1.56D-05 6.14D-04 5.63D-06 9360.7
3.19D-04 9.05D-06
d= 0,ls=0.0,diis 1370 -998.3430470662 3.65D-05 1.01D-03 7.25D-06 9367.4
5.50D-04 1.12D-05
d= 0,ls=0.0,diis 1371 -998.3431079672 -6.09D-05 1.49D-04 8.64D-06 9374.0
8.07D-05 1.34D-05
d= 0,ls=0.0,diis 1372 -998.3431160800 -8.11D-06 1.41D-04 9.82D-06 9380.7
2.46D-04 1.51D-05
d= 0,ls=0.0,diis 1373 -998.3431017469 1.43D-05 8.49D-05 8.16D-06 9387.2
9.28D-05 1.24D-05
d= 0,ls=0.0,diis 1374 -998.3431021295 -3.83D-07 4.31D-04 9.17D-06 9393.6
5.16D-04 1.32D-05
d= 0,ls=0.0,diis 1375 -998.3430605515 4.16D-05 2.23D-03 9.08D-06 9401.4
2.16D-03 1.33D-05
d= 0,ls=0.0,diis 1376 -998.3427423365 3.18D-04 1.36D-03 2.06D-05 9407.8
1.54D-03 2.79D-05
d= 0,ls=0.0,diis 1377 -998.3430009617 -2.59D-04 3.09D-04 4.62D-06 9414.0
1.17D-04 6.26D-06
d= 0,ls=0.0,diis 1378 -998.3429861206 1.48D-05 5.31D-05 4.54D-06 9420.2
4.90D-05 6.78D-06
d= 0,ls=0.0,diis 1379 -998.3429789327 7.19D-06 1.18D-04 4.66D-06 9426.3
1.22D-04 7.12D-06
d= 0,ls=0.0,diis 1380 -998.3429789853 -5.26D-08 2.73D-04 4.55D-06 9432.5
2.11D-04 7.07D-06
d= 0,ls=0.0,diis 1381 -998.3429984135 -1.94D-05 3.35D-04 4.04D-06 9439.1
1.76D-04 6.40D-06
d= 0,ls=0.0,diis 1382 -998.3430145743 -1.62D-05 1.26D-04 3.41D-06 9445.3
1.02D-04 5.49D-06
d= 0,ls=0.0,diis 1383 -998.3430090657 5.51D-06 1.01D-04 3.37D-06 9452.2
9.27D-05 5.29D-06
d= 0,ls=0.0,diis 1384 -998.3430179308 -8.87D-06 1.64D-03 3.26D-06 9458.9
1.22D-03 5.42D-06
d= 0,ls=0.0,diis 1385 -998.3431537795 -1.36D-04 3.60D-04 3.39D-06 9465.1
2.96D-04 5.89D-06
d= 0,ls=0.0,diis 1386 -998.3431173710 3.64D-05 1.84D-03 2.76D-06 9473.0
1.69D-03 4.70D-06
d= 0,ls=0.0,diis 1387 -998.3428995767 2.18D-04 5.60D-04 8.31D-06 9479.1
8.08D-04 1.30D-05
d= 0,ls=0.0,diis 1388 -998.3428486871 5.09D-05 6.43D-04 1.17D-05 9486.4
5.41D-04 1.74D-05
d= 0,ls=0.0,diis 1389 -998.3428914956 -4.28D-05 3.63D-04 8.84D-06 9492.8
2.60D-04 1.31D-05
d= 0,ls=0.0,diis 1390 -998.3428997023 -8.21D-06 6.30D-04 8.49D-06 9499.9
3.96D-04 1.29D-05
d= 0,ls=0.0,diis 1391 -998.3428664259 3.33D-05 1.95D-04 1.07D-05 9506.4
2.25D-04 1.58D-05
d= 0,ls=0.0,diis 1392 -998.3428712319 -4.81D-06 1.93D-04 1.04D-05 9512.6
1.05D-04 1.58D-05
d= 0,ls=0.0,diis 1393 -998.3428657665 5.47D-06 1.91D-04 1.03D-05 9518.7
1.42D-04 1.61D-05
d= 0,ls=0.0,diis 1394 -998.3428490413 1.67D-05 3.01D-04 1.13D-05 9525.3
4.79D-04 1.64D-05
d= 0,ls=0.0,diis 1395 -998.3428798507 -3.08D-05 2.04D-03 9.76D-06 9531.9
2.15D-03 1.41D-05
d= 0,ls=0.0,diis 1396 -998.3431569123 -2.77D-04 5.77D-04 4.65D-06 9538.0
1.86D-04 5.14D-06
d= 0,ls=0.0,diis 1397 -998.3431343726 2.25D-05 7.55D-04 5.82D-06 9544.2
1.19D-03 5.85D-06
d= 0,ls=0.0,diis 1398 -998.3430436498 9.07D-05 2.75D-03 7.15D-06 9551.4
1.96D-03 7.09D-06
d= 0,ls=0.0,diis 1399 -998.3433529216 -3.09D-04 2.09D-03 1.40D-05 9557.9
2.05D-03 2.49D-05
d= 0,ls=0.0,diis 1400 -998.3430413119 3.12D-04 4.18D-04 6.86D-06 9564.5
6.03D-04 1.20D-05
d= 0,ls=0.0,diis 1401 -998.3430779974 -3.67D-05 2.45D-04 6.90D-06 9570.8
1.43D-04 1.02D-05
d= 0,ls=0.0,diis 1402 -998.3430676989 1.03D-05 2.64D-04 6.11D-06 9577.0
1.93D-04 1.01D-05
d= 0,ls=0.0,diis 1403 -998.3430512998 1.64D-05 4.79D-04 5.53D-06 9583.1
2.90D-04 9.36D-06
d= 0,ls=0.0,diis 1404 -998.3430373594 1.39D-05 1.14D-03 5.10D-06 9589.4
4.64D-04 8.27D-06
d= 0,ls=0.0,diis 1405 -998.3429842456 5.31D-05 5.71D-05 5.81D-06 9597.1
4.40D-05 1.04D-05
d= 0,ls=0.0,diis 1406 -998.3429875154 -3.27D-06 2.22D-04 5.65D-06 9603.2
3.21D-04 1.01D-05
d= 0,ls=0.0,diis 1407 -998.3429909261 -3.41D-06 1.88D-04 5.38D-06 9609.3
3.08D-04 1.01D-05
d= 0,ls=0.0,diis 1408 -998.3429784065 1.25D-05 1.91D-03 5.49D-06 9615.5
5.17D-04 1.05D-05
d= 0,ls=0.0,diis 1409 -998.3428722305 1.06D-04 1.69D-03 9.09D-06 9621.6
1.94D-03 1.22D-05
d= 0,ls=0.0,diis 1410 -998.3431118904 -2.40D-04 1.42D-03 9.84D-06 9627.7
1.20D-03 9.75D-06
d= 0,ls=0.0,diis 1411 -998.3433694840 -2.58D-04 2.04D-03 1.65D-05 9634.1
2.10D-03 3.31D-05
d= 0,ls=0.0,diis 1412 -998.3430633253 3.06D-04 9.53D-04 3.67D-06 9640.4
3.65D-04 7.38D-06
d= 0,ls=0.0,diis 1413 -998.3430217158 4.16D-05 3.08D-04 3.75D-06 9647.9
2.17D-04 7.30D-06
d= 0,ls=0.0,diis 1414 -998.3430481190 -2.64D-05 8.11D-04 3.67D-06 9654.0
4.66D-04 7.69D-06
d= 0,ls=0.0,diis 1415 -998.3429885708 5.95D-05 1.73D-04 4.72D-06 9660.7
3.17D-04 9.37D-06
d= 0,ls=0.0,diis 1416 -998.3429793030 9.27D-06 9.98D-05 4.89D-06 9667.2
1.60D-04 9.31D-06
d= 0,ls=0.0,diis 1417 -998.3429751941 4.11D-06 1.45D-04 4.98D-06 9673.4
3.06D-04 9.45D-06
d= 0,ls=0.0,diis 1418 -998.3429894549 -1.43D-05 4.78D-05 4.41D-06 9679.6
3.03D-05 8.69D-06
d= 0,ls=0.0,diis 1419 -998.3429875015 1.95D-06 2.76D-04 4.41D-06 9686.1
4.88D-04 8.67D-06
d= 0,ls=0.0,diis 1420 -998.3429271996 6.03D-05 9.86D-04 6.30D-06 9692.6
4.58D-04 1.26D-05
d= 0,ls=0.0,diis 1421 -998.3428776325 4.96D-05 2.96D-03 8.91D-06 9699.4
1.66D-03 1.59D-05
d= 0,ls=0.0,diis 1422 -998.3431116561 -2.34D-04 9.21D-04 6.68D-06 9705.6
7.78D-04 5.51D-06
d= 0,ls=0.0,diis 1423 -998.3432279171 -1.16D-04 1.71D-03 5.09D-06 9711.8
1.46D-03 9.03D-06
d= 0,ls=0.0,diis 1424 -998.3430406023 1.87D-04 9.11D-04 2.50D-06 9718.3
6.73D-04 4.74D-06
d= 0,ls=0.0,diis 1425 -998.3429411034 9.95D-05 7.51D-04 5.14D-06 9724.5
4.65D-04 1.00D-05
d= 0,ls=0.0,diis 1426 -998.3430140689 -7.30D-05 4.52D-04 3.11D-06 9730.6
4.01D-04 6.51D-06
d= 0,ls=0.0,diis 1427 -998.3430096117 4.46D-06 6.47D-05 3.44D-06 9737.3
7.44D-05 6.07D-06
d= 0,ls=0.0,diis 1428 -998.3430062591 3.35D-06 1.13D-04 3.46D-06 9743.8
6.32D-05 5.97D-06
d= 0,ls=0.0,diis 1429 -998.3429970250 9.23D-06 2.55D-04 3.63D-06 9749.9
2.07D-04 6.20D-06
d= 0,ls=0.0,diis 1430 -998.3430221562 -2.51D-05 8.08D-05 3.13D-06 9756.4
1.01D-04 5.60D-06
d= 0,ls=0.0,diis 1431 -998.3430215105 6.46D-07 8.06D-06 3.18D-06 9762.6
9.34D-06 5.90D-06
Total DFT energy = -998.343021510505
One electron energy = -1450.626520664364
Coulomb energy = 459.898928116517
Exchange-Corr. energy = -51.851164780639
Nuclear repulsion energy = 44.235735817981
Numeric. integr. density = 28.999997318896
Total iterative time = 9405.7s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.971523D+02
MO Center= -4.2D-01, -2.1D-09, 8.9D-09, r^2= 1.7D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.980983 1 V s 2 -0.201406 1 V s
Vector 2 Occ=1.000000D+00 E=-2.249472D+01
MO Center= -4.2D-01, -1.5D-06, 6.3D-06, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.954749 1 V s 1 0.211809 1 V s
4 -0.148803 1 V s 5 0.149430 1 V s
6 -0.123011 1 V s 3 -0.042716 1 V s
36 -0.040719 1 V dxx 30 -0.038971 1 V dxx
41 -0.038419 1 V dzz 39 -0.037906 1 V dyy
Vector 3 Occ=1.000000D+00 E=-1.900328D+01
MO Center= -4.2D-01, -1.3D-05, 4.2D-05, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.949482 1 V px 11 -0.302146 1 V pz
10 0.092764 1 V py
Vector 4 Occ=1.000000D+00 E=-1.900094D+01
MO Center= -4.2D-01, 1.5D-05, -4.6D-05, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.900153 1 V pz 9 0.315975 1 V px
10 -0.302046 1 V py 20 0.029078 1 V pz
17 -0.028305 1 V pz
Vector 5 Occ=1.000000D+00 E=-1.899034D+01
MO Center= -4.2D-01, -1.6D-06, -6.9D-08, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.949410 1 V py 11 0.315852 1 V pz
19 0.028303 1 V py 16 -0.027702 1 V py
Vector 6 Occ=1.000000D+00 E=-1.459958D+01
MO Center= 1.5D+00, -2.7D-07, 8.5D-07, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.558701 2 N s 121 0.458075 2 N s
129 0.048882 2 N s
Vector 7 Occ=1.000000D+00 E=-2.905944D+00
MO Center= -4.2D-01, -5.7D-05, 2.5D-04, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.708829 1 V s 4 -0.263395 1 V s
35 0.173861 1 V dzz 30 0.163663 1 V dxx
33 0.163333 1 V dyy 5 -0.135570 1 V s
6 -0.135173 1 V s 39 0.064833 1 V dyy
36 0.063947 1 V dxx 41 0.064219 1 V dzz
Vector 8 Occ=1.000000D+00 E=-1.960277D+00
MO Center= -4.2D-01, 1.1D-05, 5.4D-05, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.955822 1 V pz 13 -0.316730 1 V py
17 -0.138964 1 V pz 20 0.121090 1 V pz
12 -0.054023 1 V px 16 0.046087 1 V py
19 -0.040160 1 V py
Vector 9 Occ=1.000000D+00 E=-1.933614D+00
MO Center= -4.2D-01, -1.1D-04, -9.7D-05, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.957867 1 V py 14 0.314864 1 V pz
16 -0.144088 1 V py 19 0.125521 1 V py
17 -0.047380 1 V pz 12 -0.044822 1 V px
20 0.041273 1 V pz
Vector 10 Occ=1.000000D+00 E=-1.927244D+00
MO Center= -4.1D-01, 6.7D-05, 1.8D-04, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.004650 1 V px 14 0.065500 1 V pz
18 0.026032 1 V px 13 0.025689 1 V py
Vector 11 Occ=1.000000D+00 E=-9.644088D-01
MO Center= 1.4D+00, 2.4D-06, -1.2D-04, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.615119 2 N s 129 0.336615 2 N s
121 -0.198274 2 N s 120 -0.128406 2 N s
30 0.099012 1 V dxx 12 -0.093539 1 V px
3 -0.057472 1 V s 35 -0.049671 1 V dzz
5 0.047854 1 V s 33 -0.047792 1 V dyy
Vector 12 Occ=1.000000D+00 E=-5.401036D-01
MO Center= 1.1D+00, -1.0D-02, 3.4D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.585961 1 V dxz 128 0.370207 2 N pz
132 0.314274 2 N pz 124 0.247329 2 N pz
31 -0.185523 1 V dxy 35 0.163413 1 V dzz
20 0.138391 1 V pz 34 -0.136148 1 V dyz
30 -0.124278 1 V dxx 127 -0.116534 2 N py
Vector 13 Occ=1.000000D+00 E=-5.246178D-01
MO Center= 8.9D-01, 1.3D-02, -2.8D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.517549 1 V dxx 35 -0.342780 1 V dzz
126 -0.321004 2 N px 130 -0.246539 2 N px
122 -0.222275 2 N px 34 0.192796 1 V dyz
125 -0.138686 2 N s 129 -0.125442 2 N s
33 -0.115720 1 V dyy 128 0.091772 2 N pz
Vector 14 Occ=1.000000D+00 E=-5.199130D-01
MO Center= 1.1D+00, 8.4D-04, -1.7D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.585473 1 V dxy 127 0.369863 2 N py
131 0.318509 2 N py 34 -0.278738 1 V dyz
123 0.248965 2 N py 32 0.186374 1 V dxz
128 0.121246 2 N pz 19 0.115841 1 V py
132 0.104403 2 N pz 35 -0.102139 1 V dzz
Vector 15 Occ=1.000000D+00 E=-4.901884D-01
MO Center= -3.1D-01, -1.1D-02, 3.1D-02, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.298591 1 V dyz 33 -0.450385 1 V dyy
35 0.450363 1 V dzz 127 0.106439 2 N py
131 0.094427 2 N py 31 -0.090028 1 V dxy
123 0.071785 2 N py 52 0.069335 1 V dyz
19 0.052120 1 V py 118 0.048711 1 V gyzzz
Vector 16 Occ=1.000000D+00 E=-4.850658D-01
MO Center= -2.1D-01, 1.2D-02, -3.4D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.848024 1 V dyz 35 -0.662954 1 V dzz
33 0.570412 1 V dyy 32 -0.226848 1 V dxz
126 0.114747 2 N px 130 0.100320 2 N px
128 0.082800 2 N pz 122 0.079498 2 N px
4 -0.074579 1 V s 132 0.074122 2 N pz
Vector 17 Occ=0.000000D+00 E=-3.654334D-01
MO Center= -3.2D-01, -9.7D-03, 2.8D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 -0.512699 1 V dyy 30 0.507325 1 V dxx
4 -0.412975 1 V s 34 -0.221914 1 V dyz
35 -0.210675 1 V dzz 3 0.140934 1 V s
130 0.122443 2 N px 32 0.120714 1 V dxz
126 0.105803 2 N px 6 0.084823 1 V s
Vector 18 Occ=0.000000D+00 E=-3.471897D-01
MO Center= -2.8D-01, -4.9D-03, 2.4D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.423681 1 V dxz 31 -0.477718 1 V dxy
34 0.193657 1 V dyz 33 0.172812 1 V dyy
128 -0.172387 2 N pz 132 -0.170353 2 N pz
35 -0.139243 1 V dzz 50 0.124473 1 V dxz
20 -0.121860 1 V pz 124 -0.116195 2 N pz
Vector 19 Occ=0.000000D+00 E=-3.290583D-01
MO Center= -3.0D-01, 9.1D-03, -2.1D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.444298 1 V dxy 32 0.485085 1 V dxz
34 0.205349 1 V dyz 127 -0.170107 2 N py
131 -0.170106 2 N py 49 0.140178 1 V dxy
19 -0.119608 1 V py 123 -0.115373 2 N py
33 -0.061093 1 V dyy 35 0.059776 1 V dzz
Vector 20 Occ=0.000000D+00 E=-3.027523D-01
MO Center= -9.1D-01, 1.8D-03, -1.7D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.531500 1 V dxx 4 0.399290 1 V s
18 -0.274853 1 V px 15 -0.241489 1 V px
33 -0.205447 1 V dyy 126 0.205411 2 N px
130 0.199856 2 N px 7 0.158091 1 V s
35 -0.141152 1 V dzz 122 0.140754 2 N px
Vector 21 Occ=0.000000D+00 E=-2.059637D-01
MO Center= -5.4D-01, 8.1D-03, -3.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.391141 1 V pz 20 -0.540370 1 V pz
16 -0.453120 1 V py 26 0.300636 1 V pz
32 0.252328 1 V dxz 19 0.175714 1 V py
132 -0.133011 2 N pz 128 -0.128417 2 N pz
25 -0.098024 1 V py 82 -0.086379 1 V fxxz
Vector 22 Occ=0.000000D+00 E=-1.957581D-01
MO Center= -5.4D-01, -8.5D-03, 3.1D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.495450 1 V py 19 -0.673410 1 V py
17 0.488200 1 V pz 25 0.328859 1 V py
31 0.293735 1 V dxy 20 -0.220116 1 V pz
131 -0.144112 2 N py 127 -0.130624 2 N py
26 0.107249 1 V pz 32 0.096136 1 V dxz
Vector 23 Occ=0.000000D+00 E=-1.319872D-01
MO Center= 2.2D-01, -1.7D-03, 1.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.618321 1 V px 7 0.348118 1 V s
30 0.268171 1 V dxx 129 -0.266302 2 N s
125 -0.186898 2 N s 48 -0.156199 1 V dxx
33 -0.149285 1 V dyy 27 0.135327 1 V px
35 -0.130533 1 V dzz 53 0.111201 1 V dzz
Vector 24 Occ=0.000000D+00 E=-1.029566D-01
MO Center= -2.4D+00, -3.2D-03, 1.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.939812 1 V s 4 -0.624677 1 V s
27 -0.277999 1 V px 24 -0.212267 1 V px
7 0.158796 1 V s 30 -0.157181 1 V dxx
48 0.152211 1 V dxx 5 0.146277 1 V s
15 0.146399 1 V px 6 0.140839 1 V s
Vector 25 Occ=0.000000D+00 E=-8.022095D-02
MO Center= -4.2D-01, 2.7D-02, -7.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.044392 1 V dyz 52 0.502859 1 V dyz
57 -0.362395 1 V dyy 59 0.360776 1 V dzz
34 -0.183843 1 V dyz 51 -0.174436 1 V dyy
53 0.173986 1 V dzz 40 0.099149 1 V dyz
55 -0.083598 1 V dxy 33 0.063748 1 V dyy
Vector 26 Occ=0.000000D+00 E=-7.933978D-02
MO Center= -3.9D-01, -2.9D-02, 6.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.725367 1 V dyz 59 -0.561585 1 V dzz
57 0.486094 1 V dyy 52 0.337203 1 V dyz
53 -0.268816 1 V dzz 51 0.218609 1 V dyy
34 -0.127589 1 V dyz 56 -0.117627 1 V dxz
35 0.093708 1 V dzz 33 -0.090769 1 V dyy
Vector 27 Occ=0.000000D+00 E=-7.472620D-02
MO Center= 1.8D-01, 3.1D-02, -1.3D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.967171 1 V pz 17 -0.783675 1 V pz
28 -0.321455 1 V py 20 0.262640 1 V pz
16 0.259909 1 V py 56 0.190355 1 V dxz
50 0.107108 1 V dxz 19 -0.086963 1 V py
136 0.081807 2 N pz 32 -0.066279 1 V dxz
Vector 28 Occ=0.000000D+00 E=-7.364051D-02
MO Center= 1.0D+00, -2.8D-02, 1.4D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.850488 1 V py 55 0.655423 1 V dxy
16 -0.400408 1 V py 29 0.283787 1 V pz
49 0.284363 1 V dxy 56 0.215138 1 V dxz
31 -0.154924 1 V dxy 17 -0.136183 1 V pz
50 0.093250 1 V dxz 81 -0.076719 1 V fxxy
Vector 29 Occ=0.000000D+00 E=-7.254800D-02
MO Center= -1.2D+00, -1.5D-02, 5.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.399758 1 V dxz 17 0.868726 1 V pz
20 -0.584406 1 V pz 50 0.538355 1 V dxz
55 -0.451331 1 V dxy 16 -0.281607 1 V py
29 -0.248885 1 V pz 32 -0.227689 1 V dxz
19 0.190168 1 V py 136 -0.176060 2 N pz
Vector 30 Occ=0.000000D+00 E=-7.135430D-02
MO Center= -2.1D+00, 1.4D-02, -7.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.272506 1 V dxy 16 0.951831 1 V py
28 -0.597896 1 V py 19 -0.553857 1 V py
49 0.455679 1 V dxy 56 0.408943 1 V dxz
17 0.304339 1 V pz 25 0.220388 1 V py
135 -0.203396 2 N py 29 -0.194726 1 V pz
Vector 31 Occ=0.000000D+00 E=-6.608204D-02
MO Center= 1.4D+00, 1.3D-03, 3.2D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.798477 1 V dxx 57 -0.552661 1 V dyy
27 0.449276 1 V px 59 -0.438058 1 V dzz
8 0.427330 1 V s 133 -0.335545 2 N s
48 0.291804 1 V dxx 24 0.212626 1 V px
30 -0.171852 1 V dxx 51 -0.140764 1 V dyy
Vector 32 Occ=0.000000D+00 E=-4.950781D-02
MO Center= 2.9D-01, -3.1D-04, 6.1D-03, r^2= 3.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.541407 1 V s 7 -1.431722 1 V s
24 -1.272378 1 V px 27 1.225201 1 V px
54 -1.108910 1 V dxx 133 0.712546 2 N s
57 -0.253911 1 V dyy 59 -0.222495 1 V dzz
53 -0.190748 1 V dzz 51 -0.180164 1 V dyy
Vector 33 Occ=0.000000D+00 E=-3.874145D-02
MO Center= -3.0D+00, -1.7D-03, 2.0D-03, r^2= 4.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 8.320640 1 V s 57 -2.438605 1 V dyy
59 -2.441380 1 V dzz 54 -2.327302 1 V dxx
7 -2.063748 1 V s 133 -1.195532 2 N s
24 1.144479 1 V px 4 0.951628 1 V s
27 -0.757961 1 V px 51 -0.742636 1 V dyy
Vector 34 Occ=0.000000D+00 E=-1.854116D-03
MO Center= -2.7D-01, -1.1D-03, 2.6D-03, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 20.718187 1 V pz 20 -16.152982 1 V pz
16 -6.807226 1 V py 19 5.307345 1 V py
26 -3.096123 1 V pz 87 -1.743938 1 V fyyz
82 -1.729734 1 V fxxz 89 -1.735988 1 V fzzz
29 1.590534 1 V pz 23 -1.015577 1 V pz
Vector 35 Occ=0.000000D+00 E= 8.511252D-04
MO Center= -2.3D-01, 4.4D-03, -9.9D-03, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 21.560298 1 V py 19 -16.850740 1 V py
17 7.080724 1 V pz 20 -5.533959 1 V pz
25 -3.110992 1 V py 86 -1.801785 1 V fyyy
81 -1.787671 1 V fxxy 88 -1.790849 1 V fyzz
28 1.568643 1 V py 22 -1.057188 1 V py
Vector 36 Occ=0.000000D+00 E= 1.693627D-02
MO Center= -1.6D-01, -2.4D-03, -9.3D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.886583 2 N s 24 -1.664534 1 V px
52 -1.483066 1 V dyz 58 1.206991 1 V dyz
48 -1.067273 1 V dxx 53 0.981530 1 V dzz
7 -0.792867 1 V s 59 -0.784435 1 V dzz
8 0.710372 1 V s 4 -0.653647 1 V s
Vector 37 Occ=0.000000D+00 E= 1.704187D-02
MO Center= -4.1D-01, 7.5D-03, -5.8D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.515282 1 V dyz 58 -1.228266 1 V dyz
53 0.920625 1 V dzz 59 -0.745985 1 V dzz
51 -0.716290 1 V dyy 34 -0.634140 1 V dyz
57 0.582954 1 V dyy 16 -0.520769 1 V py
133 0.467357 2 N s 24 -0.412293 1 V px
Vector 38 Occ=0.000000D+00 E= 2.127434D-02
MO Center= 1.2D-01, -5.7D-03, 1.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.809741 2 N s 24 -2.443163 1 V px
48 -1.652743 1 V dxx 8 1.291769 1 V s
51 1.099529 1 V dyy 7 -0.996740 1 V s
57 -1.001240 1 V dyy 4 -0.985056 1 V s
27 0.891618 1 V px 52 0.763193 1 V dyz
Vector 39 Occ=0.000000D+00 E= 2.964973D-02
MO Center= -4.2D-01, 6.2D-03, -2.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.718207 1 V dxz 17 2.374112 1 V pz
20 -1.856609 1 V pz 56 -1.397356 1 V dxz
32 -1.106534 1 V dxz 49 -0.903167 1 V dxy
16 -0.800473 1 V py 38 -0.703966 1 V dxz
19 0.626371 1 V py 136 -0.601315 2 N pz
Vector 40 Occ=0.000000D+00 E= 3.148223D-02
MO Center= -4.2D-01, -3.3D-03, 1.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.301267 1 V py 49 2.775755 1 V dxy
19 -2.614129 1 V py 55 -1.372150 1 V dxy
31 -1.165307 1 V dxy 17 1.084544 1 V pz
50 0.920194 1 V dxz 20 -0.858568 1 V pz
37 -0.765628 1 V dxy 135 -0.653419 2 N py
Vector 41 Occ=0.000000D+00 E= 3.821204D-02
MO Center= 3.1D-01, -2.5D-04, 1.7D-03, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 9.338559 1 V s 7 4.990137 1 V s
57 -4.074372 1 V dyy 59 -4.084527 1 V dzz
54 -3.878583 1 V dxx 4 -1.739839 1 V s
133 -1.694264 2 N s 51 -1.509851 1 V dyy
53 -1.496220 1 V dzz 129 -1.195621 2 N s
Vector 42 Occ=0.000000D+00 E= 5.337903D-02
MO Center= 1.3D+00, -4.1D-03, 1.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.038399 1 V pz 20 -3.394027 1 V pz
136 -2.503340 2 N pz 26 1.426908 1 V pz
16 -1.280613 1 V py 50 1.262456 1 V dxz
56 1.124134 1 V dxz 19 1.076107 1 V py
135 0.788756 2 N py 25 -0.448881 1 V py
Vector 43 Occ=0.000000D+00 E= 5.531520D-02
MO Center= 1.2D+00, -2.1D-03, -1.2D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.313447 1 V py 19 -2.805980 1 V py
135 -2.497610 2 N py 25 1.482752 1 V py
49 1.213779 1 V dxy 55 1.139051 1 V dxy
17 1.036638 1 V pz 20 -0.878077 1 V pz
136 -0.787327 2 N pz 26 0.468077 1 V pz
Vector 44 Occ=0.000000D+00 E= 5.713510D-02
MO Center= 6.6D-01, 6.7D-03, -1.1D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 7.654013 1 V s 7 5.086549 1 V s
54 -4.035334 1 V dxx 133 -3.720907 2 N s
57 -3.382212 1 V dyy 59 -3.394232 1 V dzz
134 3.021141 2 N px 4 1.888044 1 V s
51 -1.717908 1 V dyy 53 -1.701666 1 V dzz
Vector 45 Occ=0.000000D+00 E= 7.714570D-02
MO Center= -3.6D-02, -3.7D-04, -9.6D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 5.769430 2 N s 7 -3.582309 1 V s
24 -3.337047 1 V px 129 -2.534384 2 N s
57 1.214919 1 V dyy 59 1.217863 1 V dzz
8 -1.092601 1 V s 27 0.710610 1 V px
15 0.522847 1 V px 18 -0.430941 1 V px
Vector 46 Occ=0.000000D+00 E= 1.727859D-01
MO Center= -3.5D-01, 4.0D-03, -1.2D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.180188 1 V fxyz 83 -1.069074 1 V fxyy
85 1.057734 1 V fxzz 16 0.906178 1 V py
19 -0.751640 1 V py 17 0.245613 1 V pz
20 -0.203630 1 V pz 81 -0.095312 1 V fxxy
147 0.088434 2 N dyz 86 -0.086742 1 V fyyy
Vector 47 Occ=0.000000D+00 E= 1.738052D-01
MO Center= -3.5D-01, -4.3D-03, 1.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.121886 1 V fxyz 85 -1.707576 1 V fxzz
83 1.466729 1 V fxyy 17 0.867497 1 V pz
133 0.802325 2 N s 20 -0.718467 1 V pz
7 -0.497776 1 V s 4 -0.342088 1 V s
134 -0.254208 2 N px 129 -0.251444 2 N s
Vector 48 Occ=0.000000D+00 E= 1.910986D-01
MO Center= -4.1D-01, -3.5D-05, 1.0D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.753990 1 V pz 20 -2.295032 1 V pz
88 2.044137 1 V fyzz 133 1.351288 2 N s
7 -1.231636 1 V s 87 1.081903 1 V fyyz
16 -0.975707 1 V py 19 0.812462 1 V py
89 -0.683756 1 V fzzz 4 -0.634738 1 V s
Vector 49 Occ=0.000000D+00 E= 1.914774D-01
MO Center= -4.2D-01, -8.1D-04, 2.2D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.273999 1 V py 87 1.895138 1 V fyyz
19 -1.881512 1 V py 88 -1.545311 1 V fyzz
17 0.794870 1 V pz 89 -0.729228 1 V fzzz
20 -0.657947 1 V pz 86 0.235646 1 V fyyy
133 0.162256 2 N s 7 -0.145260 1 V s
Vector 50 Occ=0.000000D+00 E= 2.024341D-01
MO Center= 2.3D-01, 1.9D-03, -9.7D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 12.374429 1 V s 133 -11.848222 2 N s
4 6.133165 1 V s 8 4.998107 1 V s
53 -4.523665 1 V dzz 51 -4.497740 1 V dyy
134 3.635665 2 N px 54 -3.149731 1 V dxx
24 3.115559 1 V px 57 -3.092764 1 V dyy
Vector 51 Occ=0.000000D+00 E= 2.176130D-01
MO Center= -4.2D-01, -2.0D-03, 5.1D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 83.154193 1 V pz 20 -69.359732 1 V pz
16 -27.376762 1 V py 19 22.835025 1 V py
82 -7.708858 1 V fxxz 87 -7.388802 1 V fyyz
89 -7.330063 1 V fzzz 23 -4.176238 1 V pz
26 -3.869101 1 V pz 14 2.904744 1 V pz
Vector 52 Occ=0.000000D+00 E= 2.230260D-01
MO Center= -4.3D-01, 2.8D-04, 4.7D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 83.819144 1 V py 19 -69.895511 1 V py
17 27.594693 1 V pz 20 -23.011019 1 V pz
81 -7.761425 1 V fxxy 86 -7.455364 1 V fyyy
88 -7.411197 1 V fyzz 22 -4.209905 1 V py
25 -3.855186 1 V py 13 2.932657 1 V py
Vector 53 Occ=0.000000D+00 E= 2.400201D-01
MO Center= -6.0D-01, 1.2D-03, -5.5D-03, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 17.749784 1 V s 8 9.238235 1 V s
51 -6.196430 1 V dyy 53 -6.201652 1 V dzz
48 -5.635145 1 V dxx 57 -5.251089 1 V dyy
59 -5.250507 1 V dzz 54 -5.150695 1 V dxx
129 -4.295570 2 N s 33 -3.136197 1 V dyy
Vector 54 Occ=0.000000D+00 E= 2.856917D-01
MO Center= -1.9D-01, -2.2D-04, 2.8D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 13.473144 1 V pz 20 -11.076327 1 V pz
16 -4.370436 1 V py 19 3.592859 1 V py
82 2.327482 1 V fxxz 87 -1.822799 1 V fyyz
50 1.803189 1 V dxz 89 -1.796111 1 V fzzz
136 -1.094193 2 N pz 81 -0.755281 1 V fxxy
Vector 55 Occ=0.000000D+00 E= 2.903110D-01
MO Center= -2.1D-01, -4.0D-04, 2.9D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.566114 1 V py 19 -10.341212 1 V py
17 4.076770 1 V pz 20 -3.355033 1 V pz
81 2.434888 1 V fxxy 49 1.894852 1 V dxy
86 -1.726150 1 V fyyy 88 -1.680775 1 V fyzz
135 -1.101351 2 N py 82 0.790012 1 V fxxz
Vector 56 Occ=0.000000D+00 E= 3.077598D-01
MO Center= -1.1D+00, -3.8D-04, 1.7D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 7.149425 2 N s 4 -5.564183 1 V s
48 -4.330486 1 V dxx 129 3.373277 2 N s
7 3.279238 1 V s 5 2.778568 1 V s
8 2.706033 1 V s 18 -2.652719 1 V px
24 -2.639087 1 V px 35 -2.139998 1 V dzz
Vector 57 Occ=0.000000D+00 E= 3.561095D-01
MO Center= -4.1D-01, 5.4D-03, -1.5D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 5.703036 1 V dyz 34 4.493399 1 V dyz
116 -2.338944 1 V gyyyz 118 -2.331509 1 V gyzzz
109 -2.315814 1 V gxxyz 52 -2.192011 1 V dyz
39 -2.004142 1 V dyy 41 2.005279 1 V dzz
33 -1.578312 1 V dyy 35 1.580750 1 V dzz
Vector 58 Occ=0.000000D+00 E= 3.582011D-01
MO Center= -4.2D-01, -4.1D-03, 9.3D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.931142 1 V dyz 34 3.095994 1 V dyz
39 2.823927 1 V dyy 41 -2.744117 1 V dzz
33 2.276086 1 V dyy 35 -2.109097 1 V dzz
38 -1.771029 1 V dxz 116 -1.624449 1 V gyyyz
109 -1.595413 1 V gxxyz 118 -1.599019 1 V gyzzz
Vector 59 Occ=0.000000D+00 E= 3.715488D-01
MO Center= -4.5D-01, 1.6D-03, -7.7D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 6.769612 1 V dxz 32 5.305407 1 V dxz
50 -2.809304 1 V dxz 107 -2.790281 1 V gxxxz
112 -2.779320 1 V gxyyz 114 -2.763132 1 V gxzzz
37 -2.254425 1 V dxy 17 -2.080337 1 V pz
20 1.864545 1 V pz 31 -1.766935 1 V dxy
Vector 60 Occ=0.000000D+00 E= 3.790674D-01
MO Center= -4.2D-01, -1.4D-03, 6.3D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 6.998990 1 V dxy 31 5.491470 1 V dxy
106 -2.897225 1 V gxxxy 111 -2.888571 1 V gxyyy
113 -2.869342 1 V gxyzz 49 -2.804802 1 V dxy
16 -2.420334 1 V py 38 2.323018 1 V dxz
19 2.136058 1 V py 32 1.822548 1 V dxz
Vector 61 Occ=0.000000D+00 E= 5.194937D-01
MO Center= 1.3D+00, 2.5D-04, -1.5D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 12.102552 1 V s 7 6.745782 1 V s
5 -6.354671 1 V s 80 5.612371 1 V fxxx
51 -5.578055 1 V dyy 53 -5.580938 1 V dzz
133 -5.369631 2 N s 83 4.368832 1 V fxyy
85 4.371157 1 V fxzz 48 -3.439793 1 V dxx
Vector 62 Occ=0.000000D+00 E= 5.383876D-01
MO Center= 4.9D-01, 1.5D-04, -3.2D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 7.327609 2 N s 129 -5.535954 2 N s
4 -4.057172 1 V s 36 -3.304234 1 V dxx
30 -3.160583 1 V dxx 7 -2.717023 1 V s
125 2.657683 2 N s 24 -2.019281 1 V px
5 1.961929 1 V s 105 1.639331 1 V gxxxx
Vector 63 Occ=0.000000D+00 E= 5.968947D-01
MO Center= -1.2D+00, -3.0D-03, 1.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.971741 1 V s 4 13.675947 1 V s
48 -13.612059 1 V dxx 51 -12.179285 1 V dyy
53 -12.184690 1 V dzz 5 -8.019592 1 V s
8 7.141843 1 V s 133 5.100099 2 N s
57 -4.587333 1 V dyy 59 -4.585970 1 V dzz
Vector 64 Occ=0.000000D+00 E= 6.279717D-01
MO Center= -4.1D-01, 4.7D-03, -1.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 84.425055 1 V pz 20 -62.984032 1 V pz
16 -27.825770 1 V py 19 20.759154 1 V py
82 -12.304829 1 V fxxz 87 -12.258954 1 V fyyz
89 -12.266981 1 V fzzz 23 -4.619502 1 V pz
14 4.575810 1 V pz 81 4.055720 1 V fxxy
Vector 65 Occ=0.000000D+00 E= 6.342299D-01
MO Center= -4.2D-01, -2.5D-03, 2.7D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 83.727103 1 V py 19 -62.300271 1 V py
17 27.595310 1 V pz 20 -20.533113 1 V pz
81 -12.294310 1 V fxxy 86 -12.246162 1 V fyyy
88 -12.256139 1 V fyzz 13 4.578601 1 V py
22 -4.596421 1 V py 82 -4.051827 1 V fxxz
Vector 66 Occ=0.000000D+00 E= 6.594401D-01
MO Center= 1.6D+00, -1.2D-02, 3.9D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.451742 1 V pz 20 -2.948169 1 V pz
132 2.077569 2 N pz 136 -1.363772 2 N pz
82 -1.129202 1 V fxxz 16 -1.077301 1 V py
19 0.921951 1 V py 38 -0.882614 1 V dxz
128 -0.797124 2 N pz 32 -0.723080 1 V dxz
Vector 67 Occ=0.000000D+00 E= 6.689147D-01
MO Center= 1.2D+00, -1.1D-01, -7.5D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 -8.068266 2 N s 129 7.455436 2 N s
7 4.797974 1 V s 4 3.757918 1 V s
36 -2.986270 1 V dxx 85 2.692853 1 V fxzz
83 2.677594 1 V fxyy 30 -2.306896 1 V dxx
24 2.294921 1 V px 125 -2.261344 2 N s
Vector 68 Occ=0.000000D+00 E= 6.690249D-01
MO Center= 1.6D+00, 1.2D-01, 3.7D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.948068 1 V py 19 -2.568139 1 V py
131 2.061324 2 N py 135 -1.348602 2 N py
81 -1.040158 1 V fxxy 133 -0.960370 2 N s
17 0.911926 1 V pz 129 0.887358 2 N s
37 -0.872750 1 V dxy 20 -0.795573 1 V pz
Vector 69 Occ=0.000000D+00 E= 8.204287D-01
MO Center= 3.8D-01, -2.4D-04, 9.6D-04, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 16.361413 1 V s 129 -14.786838 2 N s
133 -11.903590 2 N s 30 8.132500 1 V dxx
5 -7.873739 1 V s 36 7.512674 1 V dxx
18 5.792866 1 V px 130 5.193609 2 N px
80 5.123626 1 V fxxx 51 -4.127478 1 V dyy
Vector 70 Occ=0.000000D+00 E= 8.530773D-01
MO Center= 1.2D+00, 4.4D-04, -1.3D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.351137 2 N dyz 109 1.314278 1 V gxxyz
84 -1.173022 1 V fxyz 146 -0.470934 2 N dyy
148 0.470641 2 N dzz 108 -0.458772 1 V gxxyy
110 0.457048 1 V gxxzz 83 0.408595 1 V fxyy
85 -0.408895 1 V fxzz 40 -0.291538 1 V dyz
Vector 71 Occ=0.000000D+00 E= 8.535045D-01
MO Center= 1.2D+00, 2.9D-04, -8.6D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.949460 2 N s 147 0.940137 2 N dyz
109 0.917100 1 V gxxyz 84 -0.816676 1 V fxyz
4 -0.801144 1 V s 148 -0.786313 2 N dzz
108 0.717777 1 V gxxyy 85 0.666506 1 V fxzz
110 -0.598203 1 V gxxzz 133 0.570279 2 N s
Vector 72 Occ=0.000000D+00 E= 9.550001D-01
MO Center= 3.9D-01, -2.1D-04, 5.6D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 3.670199 1 V dxz 32 3.472391 1 V dxz
107 -1.998658 1 V gxxxz 82 1.821815 1 V fxxz
112 -1.821309 1 V gxyyz 114 -1.828546 1 V gxzzz
72 -1.619720 1 V fxxz 37 -1.194042 1 V dxy
145 1.193832 2 N dxz 31 -1.129713 1 V dxy
Vector 73 Occ=0.000000D+00 E= 9.688746D-01
MO Center= 4.0D-01, -2.9D-04, 8.9D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.639213 1 V dxy 31 3.446980 1 V dxy
106 -1.966259 1 V gxxxy 111 -1.824251 1 V gxyyy
113 -1.832056 1 V gxyzz 81 1.787122 1 V fxxy
71 -1.626523 1 V fxxy 144 1.198442 2 N dxy
38 1.184492 1 V dxz 32 1.121893 1 V dxz
Vector 74 Occ=0.000000D+00 E= 1.082503D+00
MO Center= -4.5D-01, -9.8D-04, 4.1D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.154606 1 V fyzz 77 1.546439 1 V fyyz
88 -1.031117 1 V fyzz 87 -0.891585 1 V fyyz
76 -0.704338 1 V fyyy 79 -0.559192 1 V fzzz
86 0.388888 1 V fyyy 112 -0.321321 1 V gxyyz
48 -0.280705 1 V dxx 133 0.260236 2 N s
Vector 75 Occ=0.000000D+00 E= 1.082884D+00
MO Center= -4.4D-01, 1.3D-04, 1.6D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.137224 1 V fyyz 78 -1.627866 1 V fyzz
87 -1.114172 1 V fyyz 79 -0.729549 1 V fzzz
88 0.633839 1 V fyzz 76 0.485736 1 V fyyy
86 -0.415952 1 V fyyy 16 0.356253 1 V py
89 0.309745 1 V fzzz 112 -0.307618 1 V gxyyz
Vector 76 Occ=0.000000D+00 E= 1.094019D+00
MO Center= -5.8D-01, -5.0D-03, 2.2D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.614343 1 V fxyz 34 2.002975 1 V dyz
40 1.984982 1 V dyz 109 -1.763449 1 V gxxyz
84 -1.708713 1 V fxyz 116 -1.297540 1 V gyyyz
118 -1.296371 1 V gyzzz 73 -1.107083 1 V fxyy
75 1.080147 1 V fxzz 33 -0.637540 1 V dyy
Vector 77 Occ=0.000000D+00 E= 1.095071D+00
MO Center= -5.8D-01, 4.0D-03, -1.9D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 2.166226 1 V fxyz 75 -1.936030 1 V fxzz
73 1.656315 1 V fxyy 41 -1.276536 1 V dzz
35 -1.262407 1 V dzz 34 1.151957 1 V dyz
40 1.141212 1 V dyz 85 1.049663 1 V fxzz
84 -1.025073 1 V fxyz 109 -1.025061 1 V gxxyz
Vector 78 Occ=0.000000D+00 E= 1.136760D+00
MO Center= -7.1D-01, 3.8D-03, -8.9D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 3.165820 1 V px 48 3.094967 1 V dxx
41 2.831641 1 V dzz 35 2.732330 1 V dzz
83 -2.738775 1 V fxyy 133 -2.705491 2 N s
105 2.536806 1 V gxxxx 85 -2.430577 1 V fxzz
7 -1.951914 1 V s 39 1.587955 1 V dyy
Vector 79 Occ=0.000000D+00 E= 1.136899D+00
MO Center= -2.8D-01, 1.7D-02, -4.1D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 7.486789 1 V dyz 40 7.397794 1 V dyz
109 -5.180351 1 V gxxyz 118 -5.185227 1 V gyzzz
116 -5.154971 1 V gyyyz 33 -2.735390 1 V dyy
39 -2.709710 1 V dyy 35 2.545259 1 V dzz
41 2.508158 1 V dzz 46 2.116230 1 V dyz
Vector 80 Occ=0.000000D+00 E= 1.138705D+00
MO Center= -3.5D-01, -2.9D-02, 7.7D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 5.006705 1 V dyz 40 4.946002 1 V dyz
33 3.795151 1 V dyy 39 3.715217 1 V dyy
118 -3.507681 1 V gyzzz 109 -3.475391 1 V gxxyz
32 -3.404044 1 V dxz 116 -3.403460 1 V gyyyz
38 -3.380295 1 V dxz 35 -3.102970 1 V dzz
Vector 81 Occ=0.000000D+00 E= 1.148244D+00
MO Center= -6.2D-01, 1.0D-02, -5.0D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 8.333548 1 V dxz 38 8.255950 1 V dxz
107 -5.943171 1 V gxxxz 114 -5.542775 1 V gxzzz
112 -5.478531 1 V gxyyz 17 -3.406602 1 V pz
31 -2.829229 1 V dxy 37 -2.802962 1 V dxy
20 2.628830 1 V pz 44 2.353288 1 V dxz
Vector 82 Occ=0.000000D+00 E= 1.155763D+00
MO Center= -6.7D-01, -1.2D-03, 1.7D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 8.845770 1 V dxy 37 8.755981 1 V dxy
106 -6.335931 1 V gxxxy 113 -5.905827 1 V gxyzz
111 -5.828962 1 V gxyyy 16 -3.765501 1 V py
32 2.974479 1 V dxz 38 2.944207 1 V dxz
19 2.868078 1 V py 43 2.494186 1 V dxy
Vector 83 Occ=0.000000D+00 E= 1.296638D+00
MO Center= -3.0D-02, 9.7D-04, -2.8D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.617758 1 V pz 20 -3.123029 1 V pz
114 -2.337154 1 V gxzzz 112 -2.122124 1 V gxyyz
72 -1.908279 1 V fxxz 16 -1.186420 1 V py
32 1.105104 1 V dxz 19 1.023912 1 V py
113 0.983299 1 V gxyzz 38 0.953429 1 V dxz
Vector 84 Occ=0.000000D+00 E= 1.299205D+00
MO Center= 2.1D-01, 1.2D-04, -1.4D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 14.598042 1 V dxx 30 13.371156 1 V dxx
129 -9.878558 2 N s 7 -8.148856 1 V s
18 7.347532 1 V px 133 -7.061336 2 N s
48 6.956964 1 V dxx 105 -5.059903 1 V gxxxx
51 4.748982 1 V dyy 53 4.723245 1 V dzz
Vector 85 Occ=0.000000D+00 E= 1.309565D+00
MO Center= -2.3D-02, -8.9D-04, 3.5D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.488008 1 V py 19 -3.066398 1 V py
113 -2.635725 1 V gxyzz 111 -2.301692 1 V gxyyy
71 -1.869732 1 V fxxy 31 1.243412 1 V dxy
17 1.144475 1 V pz 37 1.089232 1 V dxy
20 -1.006557 1 V pz 144 -0.935909 2 N dxy
Vector 86 Occ=0.000000D+00 E= 1.358741D+00
MO Center= -4.1D-01, 1.5D-03, -2.4D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.558768 1 V gyyzz 115 -0.794892 1 V gyyyy
119 -0.721239 1 V gzzzz 102 -0.326810 1 V gyyzz
118 0.309246 1 V gyzzz 113 0.233905 1 V gxyzz
116 -0.210916 1 V gyyyz 112 -0.187810 1 V gxyyz
114 0.149731 1 V gxzzz 19 0.117957 1 V py
Vector 87 Occ=0.000000D+00 E= 1.358745D+00
MO Center= -4.2D-01, -5.2D-04, -2.0D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 3.114051 1 V gyyyz 118 -2.966640 1 V gyzzz
117 0.383970 1 V gyyzz 103 0.236207 1 V gyzzz
113 0.236169 1 V gxyzz 101 -0.206755 1 V gyyyz
109 0.146552 1 V gxxyz 112 -0.143955 1 V gxyyz
34 -0.113910 1 V dyz 40 -0.108585 1 V dyz
Vector 88 Occ=0.000000D+00 E= 1.365851D+00
MO Center= -3.8D-01, -6.7D-04, 6.9D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 4.974927 1 V gxyzz 112 -3.830496 1 V gxyyz
111 -1.965748 1 V gxyyy 114 1.253992 1 V gxzzz
98 -0.408933 1 V gxyzz 97 0.283348 1 V gxyyz
16 0.195274 1 V py 31 0.191288 1 V dxy
117 -0.180921 1 V gyyzz 19 -0.177173 1 V py
Vector 89 Occ=0.000000D+00 E= 1.366066D+00
MO Center= -3.8D-01, 5.5D-04, 4.6D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 5.385958 1 V gxyyz 113 3.847177 1 V gxyzz
114 -1.563068 1 V gxzzz 111 -1.257315 1 V gxyyy
97 -0.371417 1 V gxyyz 98 -0.284349 1 V gxyzz
36 0.185402 1 V dxx 30 0.164861 1 V dxx
32 -0.154341 1 V dxz 99 0.146779 1 V gxzzz
Vector 90 Occ=0.000000D+00 E= 1.415477D+00
MO Center= -7.9D-01, -1.6D-03, 7.5D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 26.252241 1 V s 7 18.054087 1 V s
51 -15.176827 1 V dyy 53 -15.193188 1 V dzz
48 -14.051920 1 V dxx 39 -11.831111 1 V dyy
41 -11.746820 1 V dzz 6 -10.896364 1 V s
5 -10.614431 1 V s 33 -7.388169 1 V dyy
Vector 91 Occ=0.000000D+00 E= 1.473916D+00
MO Center= -2.6D-01, 6.4D-04, -3.2D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 8.630479 1 V px 80 -7.882556 1 V fxxx
83 -6.845768 1 V fxyy 85 -6.590092 1 V fxzz
15 5.091596 1 V px 12 3.786359 1 V px
110 3.598584 1 V gxxzz 73 -3.437249 1 V fxyy
4 -3.361140 1 V s 75 -3.301232 1 V fxzz
Vector 92 Occ=0.000000D+00 E= 1.475973D+00
MO Center= -1.6D-01, 1.3D-03, -3.5D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.436419 1 V gxxyz 110 2.040574 1 V gxxzz
108 -1.986566 1 V gxxyy 116 -1.111941 1 V gyyyz
118 -1.094466 1 V gyzzz 147 -0.697685 2 N dyz
94 -0.410972 1 V gxxyz 119 -0.412110 1 V gzzzz
115 0.404562 1 V gyyyy 84 0.395778 1 V fxyz
Vector 93 Occ=0.000000D+00 E= 1.479461D+00
MO Center= -2.3D-01, -5.1D-04, 5.5D-04, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 7.897912 1 V px 80 -7.263345 1 V fxxx
85 -6.317632 1 V fxzz 83 -6.016217 1 V fxyy
15 4.680330 1 V px 4 -3.631584 1 V s
108 3.623537 1 V gxxyy 12 3.466334 1 V px
75 -3.166878 1 V fxzz 73 -3.064998 1 V fxyy
Vector 94 Occ=0.000000D+00 E= 1.505171D+00
MO Center= -4.3D-01, 1.1D-03, -3.3D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 16.938098 1 V pz 82 -9.871281 1 V fxxz
87 -9.801603 1 V fyyz 89 -9.807454 1 V fzzz
14 5.729229 1 V pz 19 -5.592546 1 V py
72 -4.586043 1 V fxxz 77 -4.553719 1 V fyyz
79 -4.543543 1 V fzzz 81 3.259090 1 V fxxy
Vector 95 Occ=0.000000D+00 E= 1.515507D+00
MO Center= -4.3D-01, -4.6D-04, -5.7D-05, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 17.125396 1 V py 81 -9.834406 1 V fxxy
86 -9.770433 1 V fyyy 88 -9.777921 1 V fyzz
13 5.727922 1 V py 20 5.653275 1 V pz
71 -4.600702 1 V fxxy 76 -4.559376 1 V fyyy
78 -4.545743 1 V fyzz 82 -3.246612 1 V fxxz
Vector 96 Occ=0.000000D+00 E= 1.739115D+00
MO Center= 6.7D-01, -8.5D-05, 4.3D-04, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 10.898460 2 N s 130 -3.605432 2 N px
125 -3.069574 2 N s 80 -2.905658 1 V fxxx
4 -2.752888 1 V s 146 -2.634264 2 N dyy
148 -2.629777 2 N dzz 83 -2.422035 1 V fxyy
85 -2.430046 1 V fxzz 108 -2.322648 1 V gxxyy
Vector 97 Occ=0.000000D+00 E= 1.834505D+00
MO Center= 2.5D-01, -6.4D-05, 2.5D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 8.535535 1 V pz 17 -6.702676 1 V pz
112 -3.709579 1 V gxyyz 114 -3.692177 1 V gxzzz
38 3.148156 1 V dxz 19 -2.787256 1 V py
32 2.738764 1 V dxz 107 2.545960 1 V gxxxz
16 2.188655 1 V py 145 1.998115 2 N dxz
Vector 98 Occ=0.000000D+00 E= 1.846861D+00
MO Center= 2.5D-01, -4.4D-05, 1.9D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 8.534862 1 V py 16 -6.707865 1 V py
111 -3.690748 1 V gxyyy 113 -3.664973 1 V gxyzz
37 3.132910 1 V dxy 20 2.786335 1 V pz
31 2.725070 1 V dxy 106 2.549314 1 V gxxxy
17 -2.189975 1 V pz 144 1.998824 2 N dxy
Vector 99 Occ=0.000000D+00 E= 2.028482D+00
MO Center= 1.8D+00, -3.5D-05, 7.9D-05, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 7.273998 2 N s 129 -6.129593 2 N s
143 3.837145 2 N dxx 18 -3.514704 1 V px
130 -2.251281 2 N px 146 2.234025 2 N dyy
148 2.232014 2 N dzz 4 -1.747879 1 V s
125 1.664512 2 N s 48 -1.433438 1 V dxx
Vector 100 Occ=0.000000D+00 E= 2.047178D+00
MO Center= 3.0D-01, 3.1D-05, -1.2D-04, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 17.367337 2 N s 18 -12.570165 1 V px
36 -12.557706 1 V dxx 30 -12.244377 1 V dxx
133 10.942916 2 N s 4 -7.743067 1 V s
15 -6.514438 1 V px 83 6.173829 1 V fxyy
85 6.175612 1 V fxzz 130 -6.198459 2 N px
Vector 101 Occ=0.000000D+00 E= 2.692069D+00
MO Center= -4.8D-01, -1.8D-04, 7.8D-04, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 36.732458 1 V s 5 -23.867680 1 V s
51 -18.460759 1 V dyy 53 -18.454170 1 V dzz
48 -17.684354 1 V dxx 7 17.106486 1 V s
39 -12.765176 1 V dyy 41 -12.812570 1 V dzz
36 -10.989775 1 V dxx 33 -8.160836 1 V dyy
Vector 102 Occ=0.000000D+00 E= 3.145330D+00
MO Center= -4.2D-01, -3.7D-05, 2.4D-04, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.795237 1 V dyz 34 3.704335 1 V dyz
116 -3.629308 1 V gyyyz 118 -3.630701 1 V gyzzz
109 -3.610937 1 V gxxyz 39 -1.320872 1 V dyy
41 1.319895 1 V dzz 33 -1.290168 1 V dyy
35 1.287419 1 V dzz 110 -1.262453 1 V gxxzz
Vector 103 Occ=0.000000D+00 E= 3.147320D+00
MO Center= -4.2D-01, -2.1D-05, 6.5D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 2.508716 1 V dyz 34 2.448688 1 V dyz
118 -2.402830 1 V gyzzz 109 -2.386615 1 V gxxyz
116 -2.396802 1 V gyyyz 108 -1.900208 1 V gxxyy
41 -1.863951 1 V dzz 35 -1.844278 1 V dzz
119 1.797279 1 V gzzzz 39 1.708993 1 V dyy
Vector 104 Occ=0.000000D+00 E= 3.165587D+00
MO Center= -4.1D-01, -7.7D-05, 2.6D-04, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -4.037749 1 V gxxxz 38 3.967921 1 V dxz
32 3.870376 1 V dxz 112 -3.815956 1 V gxyyz
114 -3.821188 1 V gxzzz 106 1.368695 1 V gxxxy
37 -1.345020 1 V dxy 31 -1.311996 1 V dxy
113 1.300545 1 V gxyzz 111 1.292873 1 V gxyyy
Vector 105 Occ=0.000000D+00 E= 3.180694D+00
MO Center= -4.1D-01, -1.6D-05, -1.5D-04, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 -4.246592 1 V gxxxy 37 4.166889 1 V dxy
31 4.070970 1 V dxy 111 -4.015612 1 V gxyyy
113 -4.022402 1 V gxyzz 107 -1.427174 1 V gxxxz
38 1.400404 1 V dxz 32 1.368125 1 V dxz
114 -1.352657 1 V gxzzz 112 -1.342744 1 V gxyyz
Vector 106 Occ=0.000000D+00 E= 3.213132D+00
MO Center= -4.7D-01, -1.6D-04, 9.6D-04, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.910915 1 V gxxxx 117 -2.688229 1 V gyyzz
30 -2.336070 1 V dxx 36 -2.269513 1 V dxx
39 2.102489 1 V dyy 18 1.890333 1 V px
33 1.877555 1 V dyy 41 1.714729 1 V dzz
115 -1.529107 1 V gyyyy 35 1.501711 1 V dzz
Vector 107 Occ=0.000000D+00 E= 3.348339D+00
MO Center= -2.8D-01, 5.8D-04, -2.4D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -7.276860 1 V fxxx 73 -7.068652 1 V fxyy
75 -7.071640 1 V fxzz 18 6.878081 1 V px
12 6.056174 1 V px 15 4.903719 1 V px
80 -4.814912 1 V fxxx 83 -4.471150 1 V fxyy
85 -4.468979 1 V fxzz 21 3.784069 1 V px
Vector 108 Occ=0.000000D+00 E= 3.367326D+00
MO Center= -4.1D-01, -3.4D-04, 8.6D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 26.840283 1 V pz 20 -9.959064 1 V pz
16 -8.911362 1 V py 14 7.162658 1 V pz
72 -6.989734 1 V fxxz 77 -6.993402 1 V fyyz
79 -6.994352 1 V fzzz 82 -6.648109 1 V fxxz
87 -6.627542 1 V fyyz 89 -6.627040 1 V fzzz
Vector 109 Occ=0.000000D+00 E= 3.381744D+00
MO Center= -4.1D-01, 1.8D-04, -3.5D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 26.902169 1 V py 19 -10.029961 1 V py
17 8.925131 1 V pz 13 7.166261 1 V py
71 -6.992562 1 V fxxy 76 -6.998194 1 V fyyy
78 -6.999454 1 V fyzz 81 -6.642704 1 V fxxy
86 -6.619908 1 V fyyy 88 -6.619306 1 V fyzz
Vector 110 Occ=0.000000D+00 E= 3.614267D+00
MO Center= 1.5D+00, 9.3D-05, -3.0D-04, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.564324 2 N pz 124 -1.224409 2 N pz
107 -1.179617 1 V gxxxz 132 -1.016874 2 N pz
38 0.996006 1 V dxz 32 0.945853 1 V dxz
20 -0.571385 1 V pz 136 0.518861 2 N pz
127 -0.495618 2 N py 112 -0.467591 1 V gxyyz
Vector 111 Occ=0.000000D+00 E= 3.630485D+00
MO Center= 1.4D+00, -1.1D-05, 5.8D-05, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.563747 2 N py 123 -1.224374 2 N py
106 -1.180158 1 V gxxxy 131 -1.013342 2 N py
37 0.991415 1 V dxy 31 0.942569 1 V dxy
19 -0.584673 1 V py 135 0.517337 2 N py
128 0.495450 2 N pz 111 -0.465211 1 V gxyyy
Vector 112 Occ=0.000000D+00 E= 4.095352D+00
MO Center= 5.8D-01, -5.7D-05, 2.1D-04, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.847919 1 V s 5 -3.569110 1 V s
105 2.031928 1 V gxxxx 133 -1.814119 2 N s
126 1.758120 2 N px 70 1.374060 1 V fxxx
18 1.233032 1 V px 6 1.192602 1 V s
95 1.139444 1 V gxxzz 21 -1.131521 1 V px
Vector 113 Occ=0.000000D+00 E= 4.515283D+00
MO Center= 1.4D+00, 2.4D-05, -9.1D-05, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.108189 2 N dyz 142 -0.801788 2 N dzz
140 0.781761 2 N dyy 147 -0.574579 2 N dyz
94 0.533337 1 V gxxyz 148 0.424219 2 N dzz
95 -0.405350 1 V gxxzz 146 -0.396828 2 N dyy
93 0.356784 1 V gxxyy 84 0.275497 1 V fxyz
Vector 114 Occ=0.000000D+00 E= 4.515356D+00
MO Center= 1.4D+00, 1.0D-04, -3.1D-04, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.582107 2 N dyz 147 -0.820089 2 N dyz
94 0.763973 1 V gxxyz 140 -0.553621 2 N dyy
142 0.553590 2 N dzz 64 0.408063 1 V fxyz
84 0.397614 1 V fxyz 146 0.286934 2 N dyy
148 -0.286993 2 N dzz 93 -0.267808 1 V gxxyy
Vector 115 Occ=0.000000D+00 E= 4.539959D+00
MO Center= -4.2D-01, -8.1D-05, 3.4D-04, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.835262 1 V fyyz 68 -1.768146 1 V fyzz
77 -0.850633 1 V fyyz 78 0.800799 1 V fyzz
69 -0.619159 1 V fzzz 66 0.552533 1 V fyyy
88 -0.311912 1 V fyzz 87 0.304575 1 V fyyz
79 0.282916 1 V fzzz 76 -0.270971 1 V fyyy
Vector 116 Occ=0.000000D+00 E= 4.540258D+00
MO Center= -4.2D-01, -9.6D-05, 4.1D-04, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.843950 1 V fyzz 67 1.717872 1 V fyyz
78 -0.849487 1 V fyzz 77 -0.806487 1 V fyyz
66 -0.610197 1 V fyyy 69 -0.602266 1 V fzzz
88 0.311011 1 V fyzz 76 0.283842 1 V fyyy
87 0.275032 1 V fyyz 79 0.264969 1 V fzzz
Vector 117 Occ=0.000000D+00 E= 4.560787D+00
MO Center= -4.0D-01, 6.0D-04, -1.9D-03, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.384038 1 V fxyz 74 -1.556830 1 V fxyz
63 -1.153761 1 V fxyy 65 1.152613 1 V fxzz
73 0.530949 1 V fxyy 75 -0.530122 1 V fxzz
84 0.516435 1 V fxyz 94 -0.310616 1 V gxxyz
61 -0.193844 1 V fxxy 141 -0.188849 2 N dyz
Vector 118 Occ=0.000000D+00 E= 4.563557D+00
MO Center= -4.0D-01, -5.8D-04, 1.5D-03, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.310113 1 V fxyz 65 -1.709554 1 V fxzz
63 1.683426 1 V fxyy 74 -1.062106 1 V fxyz
75 0.790975 1 V fxzz 73 -0.769025 1 V fxyy
84 0.354337 1 V fxyz 83 0.328949 1 V fxyy
94 -0.206333 1 V gxxyz 85 -0.191476 1 V fxzz
Vector 119 Occ=0.000000D+00 E= 4.596821D+00
MO Center= -1.8D-01, 4.0D-04, -1.5D-03, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.230804 1 V fxxz 72 -1.092598 1 V fxxz
17 0.756971 1 V pz 61 -0.742086 1 V fxxy
139 -0.717564 2 N dxz 82 0.619960 1 V fxxz
92 -0.612794 1 V gxxxz 67 -0.599162 1 V fyyz
20 -0.576512 1 V pz 69 -0.541682 1 V fzzz
Vector 120 Occ=0.000000D+00 E= 4.616703D+00
MO Center= -1.7D-01, -6.8D-04, 2.9D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.214197 1 V fxxy 71 -1.087742 1 V fxxy
16 0.747451 1 V py 62 0.735171 1 V fxxz
138 -0.731033 2 N dxy 91 -0.621859 1 V gxxxy
81 0.615348 1 V fxxy 66 -0.575081 1 V fyyy
19 -0.548779 1 V py 98 0.500371 1 V gxyzz
Vector 121 Occ=0.000000D+00 E= 4.780808D+00
MO Center= 1.2D+00, -4.2D-05, 1.6D-04, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 3.640206 1 V pz 17 -3.166868 1 V pz
139 -1.795013 2 N dxz 145 1.501326 2 N dxz
38 1.446707 1 V dxz 32 1.296810 1 V dxz
19 -1.164172 1 V py 16 1.012609 1 V py
62 -0.969833 1 V fxxz 112 -0.851818 1 V gxyyz
Vector 122 Occ=0.000000D+00 E= 4.796698D+00
MO Center= 1.2D+00, -2.1D-05, 1.3D-04, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 3.638939 1 V py 16 -3.172324 1 V py
138 -1.789317 2 N dxy 144 1.497021 2 N dxy
37 1.439667 1 V dxy 31 1.289897 1 V dxy
20 1.164395 1 V pz 17 -1.015232 1 V pz
61 -0.986333 1 V fxxy 111 -0.844958 1 V gxyyy
Vector 123 Occ=0.000000D+00 E= 4.850203D+00
MO Center= -4.2D-01, 1.5D-04, -8.3D-04, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 4.591532 1 V gyyzz 117 -1.766980 1 V gyyzz
103 -1.347112 1 V gyzzz 101 1.332251 1 V gyyyz
100 -0.745141 1 V gyyyy 104 -0.748606 1 V gzzzz
116 -0.548485 1 V gyyyz 118 0.532559 1 V gyzzz
4 0.480352 1 V s 115 0.346422 1 V gyyyy
Vector 124 Occ=0.000000D+00 E= 4.850235D+00
MO Center= -4.2D-01, 1.4D-04, -7.3D-04, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -3.051715 1 V gyzzz 101 3.036405 1 V gyyyz
102 -2.042403 1 V gyyzz 116 -1.230857 1 V gyyyz
118 1.225512 1 V gyzzz 117 0.749243 1 V gyyzz
4 -0.353351 1 V s 104 0.325663 1 V gzzzz
100 0.312544 1 V gyyyy 5 0.233352 1 V s
Vector 125 Occ=0.000000D+00 E= 4.865747D+00
MO Center= -4.1D-01, 3.3D-05, -2.2D-04, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.121504 1 V gxyyz 98 -4.902946 1 V gxyzz
112 -2.057723 1 V gxyyz 113 1.981340 1 V gxyzz
99 -1.727317 1 V gxzzz 96 1.526568 1 V gxyyy
114 0.696535 1 V gxzzz 111 -0.604268 1 V gxyyy
102 0.203021 1 V gyyzz 94 0.175309 1 V gxxyz
Vector 126 Occ=0.000000D+00 E= 4.866290D+00
MO Center= -4.1D-01, 6.4D-05, -2.4D-04, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 5.149716 1 V gxyzz 97 4.756588 1 V gxyyz
113 -2.071772 1 V gxyzz 112 -1.905920 1 V gxyyz
96 -1.702404 1 V gxyyy 99 -1.675153 1 V gxzzz
111 0.683676 1 V gxyyy 114 0.680505 1 V gxzzz
129 0.190474 2 N s 18 -0.152317 1 V px
Vector 127 Occ=0.000000D+00 E= 4.904120D+00
MO Center= -3.6D-01, -1.3D-04, -1.3D-03, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 7.259343 1 V gxxyz 109 -3.165095 1 V gxxyz
5 -2.025276 1 V s 4 1.977305 1 V s
101 -1.231782 1 V gyyyz 103 -1.196279 1 V gyzzz
108 1.063488 1 V gxxyy 95 1.005722 1 V gxxzz
48 -0.981372 1 V dxx 51 -0.812655 1 V dyy
Vector 128 Occ=0.000000D+00 E= 4.904246D+00
MO Center= -3.2D-01, 4.9D-04, -1.2D-04, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -4.801671 1 V s 4 4.696942 1 V s
93 3.822132 1 V gxxyy 95 -3.309546 1 V gxxzz
110 3.137702 1 V gxxzz 48 -2.323681 1 V dxx
51 -1.932466 1 V dyy 53 -1.925536 1 V dzz
6 1.640385 1 V s 94 1.585304 1 V gxxyz
Vector 129 Occ=0.000000D+00 E= 4.920617D+00
MO Center= 4.8D-01, 2.9D-05, -1.4D-05, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 24.024508 1 V s 5 -23.906552 1 V s
48 -11.072669 1 V dxx 51 -9.580010 1 V dyy
53 -9.581179 1 V dzz 6 8.043655 1 V s
108 7.318111 1 V gxxyy 7 6.950849 1 V s
110 6.647210 1 V gxxzz 129 5.124260 2 N s
Vector 130 Occ=0.000000D+00 E= 4.997043D+00
MO Center= -3.7D-01, -6.0D-05, 2.0D-04, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 3.500531 1 V gxxxz 97 -2.564562 1 V gxyyz
99 -2.429950 1 V gxzzz 20 -1.900861 1 V pz
112 1.741627 1 V gxyyz 107 -1.730807 1 V gxxxz
114 1.687894 1 V gxzzz 17 1.610924 1 V pz
91 -1.167114 1 V gxxxy 96 0.871672 1 V gxyyy
Vector 131 Occ=0.000000D+00 E= 5.013571D+00
MO Center= -3.6D-01, -1.7D-04, 8.4D-04, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 3.497063 1 V gxxxy 96 -2.504896 1 V gxyyy
98 -2.330166 1 V gxyzz 19 -1.900974 1 V py
106 -1.726367 1 V gxxxy 111 1.716954 1 V gxyyy
113 1.647243 1 V gxyzz 16 1.613675 1 V py
92 1.166047 1 V gxxxz 97 -1.003537 1 V gxyyz
Vector 132 Occ=0.000000D+00 E= 5.088901D+00
MO Center= -2.3D-01, 4.2D-05, -1.7D-04, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 22.082507 1 V s 5 -19.683883 1 V s
51 -7.782330 1 V dyy 53 -7.781197 1 V dzz
48 -7.413069 1 V dxx 6 6.393241 1 V s
93 5.655270 1 V gxxyy 95 5.383050 1 V gxxzz
7 5.165293 1 V s 117 5.010359 1 V gyyzz
Vector 133 Occ=0.000000D+00 E= 5.147045D+00
MO Center= 1.9D-01, 3.0D-06, -6.7D-05, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 41.260199 1 V s 5 -36.794644 1 V s
51 -14.082813 1 V dyy 53 -14.081473 1 V dzz
48 -12.539198 1 V dxx 6 11.354893 1 V s
7 9.008765 1 V s 117 8.185942 1 V gyyzz
108 7.297380 1 V gxxyy 110 7.319584 1 V gxxzz
Vector 134 Occ=0.000000D+00 E= 5.338915D+00
MO Center= 4.2D-01, -4.8D-05, 2.0D-04, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 3.120961 2 N s 18 -2.335918 1 V px
105 -1.704680 1 V gxxxx 70 -1.543597 1 V fxxx
108 1.502856 1 V gxxyy 110 1.495226 1 V gxxzz
126 -1.478616 2 N px 83 1.377440 1 V fxyy
85 1.382927 1 V fxzz 93 -1.312139 1 V gxxyy
Vector 135 Occ=0.000000D+00 E= 8.653842D+00
MO Center= -4.2D-01, 7.7D-05, -2.2D-04, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 20.901204 1 V pz 20 -12.110195 1 V pz
14 7.579951 1 V pz 16 -6.946139 1 V py
72 -4.245937 1 V fxxz 77 -4.258610 1 V fyyz
79 -4.259101 1 V fzzz 19 4.024595 1 V py
82 -3.284954 1 V fxxz 87 -3.297225 1 V fyyz
Vector 136 Occ=0.000000D+00 E= 8.671411D+00
MO Center= -4.2D-01, -6.6D-05, -2.6D-05, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 20.916181 1 V py 19 -12.123329 1 V py
13 7.585650 1 V py 17 6.937162 1 V pz
71 -4.247037 1 V fxxy 76 -4.260798 1 V fyyy
78 -4.261417 1 V fyzz 20 -4.020893 1 V pz
81 -3.285509 1 V fxxy 86 -3.297474 1 V fyyy
Vector 137 Occ=0.000000D+00 E= 8.689156D+00
MO Center= -3.9D-01, -1.7D-05, 2.7D-04, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 7.296327 1 V px 70 -4.627803 1 V fxxx
73 -4.496259 1 V fxyy 75 -4.498073 1 V fxzz
18 3.115367 1 V px 21 3.126634 1 V px
63 -2.816481 1 V fxyy 65 -2.812283 1 V fxzz
60 -2.763752 1 V fxxx 133 2.523795 2 N s
Vector 138 Occ=0.000000D+00 E= 1.000080D+01
MO Center= -4.2D-01, 2.0D-04, -5.8D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 12.933686 1 V dyz 94 -8.687562 1 V gxxyz
101 -8.679948 1 V gyyyz 103 -8.679664 1 V gyzzz
46 -8.607406 1 V dyz 109 -6.369868 1 V gxxyz
116 -6.379612 1 V gyyyz 118 -6.379836 1 V gyzzz
33 -4.506399 1 V dyy 35 4.495448 1 V dzz
Vector 139 Occ=0.000000D+00 E= 1.000292D+01
MO Center= -4.2D-01, -1.9D-04, 4.8D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 8.998229 1 V dyz 35 -6.643230 1 V dzz
33 6.288932 1 V dyy 94 -6.044158 1 V gxxyz
101 -6.039232 1 V gyyyz 103 -6.038318 1 V gyzzz
46 -5.988420 1 V dyz 104 4.428564 1 V gzzzz
109 -4.431692 1 V gxxyz 116 -4.438120 1 V gyyyz
Vector 140 Occ=0.000000D+00 E= 1.004316D+01
MO Center= -4.2D-01, 1.3D-04, -5.5D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 15.127618 1 V dxz 97 -10.095666 1 V gxyyz
99 -10.094766 1 V gxzzz 92 -10.044450 1 V gxxxz
44 -9.954789 1 V dxz 107 -7.593769 1 V gxxxz
112 -7.440354 1 V gxyyz 114 -7.441001 1 V gxzzz
31 -5.050572 1 V dxy 96 3.370694 1 V gxyyy
Vector 141 Occ=0.000000D+00 E= 1.005924D+01
MO Center= -4.2D-01, -1.1D-04, 5.0D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 15.125210 1 V dxy 96 -10.095107 1 V gxyyy
91 -10.043982 1 V gxxxy 98 -10.093950 1 V gxyzz
43 -9.954297 1 V dxy 106 -7.591588 1 V gxxxy
111 -7.438159 1 V gxyyy 113 -7.438910 1 V gxyzz
32 5.047835 1 V dxz 97 -3.370243 1 V gxyyz
Vector 142 Occ=0.000000D+00 E= 1.019963D+01
MO Center= -4.3D-01, -1.0D-05, 5.1D-05, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 10.312689 1 V dxx 102 6.498674 1 V gyyzz
90 -6.164632 1 V gxxxx 42 -6.078777 1 V dxx
33 -5.228734 1 V dyy 105 -5.110932 1 V gxxxx
117 5.046747 1 V gyyzz 35 -4.943717 1 V dzz
100 3.345128 1 V gyyyy 104 3.153673 1 V gzzzz
Vector 143 Occ=0.000000D+00 E= 1.185815D+01
MO Center= -4.1D-01, 7.0D-06, -2.9D-05, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 27.076541 1 V s 5 -21.182924 1 V s
4 19.016756 1 V s 30 15.305692 1 V dxx
33 14.996779 1 V dyy 35 14.945360 1 V dzz
36 10.110024 1 V dxx 39 9.810365 1 V dyy
41 9.804800 1 V dzz 93 -8.520785 1 V gxxyy
Vector 144 Occ=0.000000D+00 E= 1.249227D+01
MO Center= 1.5D+00, 7.0D-08, -4.0D-07, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 6.905033 2 N s 125 6.869481 2 N s
137 -3.216366 2 N dxx 140 -3.207155 2 N dyy
142 -3.206392 2 N dzz 146 -2.557392 2 N dyy
148 -2.557796 2 N dzz 143 -2.452714 2 N dxx
30 -1.948581 1 V dxx 121 -1.851714 2 N s
Vector 145 Occ=0.000000D+00 E= 4.942123D+01
MO Center= 1.5D+00, -1.2D-08, 4.3D-08, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 7.277903 2 N s 125 5.088794 2 N s
6 5.023340 1 V s 121 -4.329180 2 N s
4 3.713603 1 V s 33 3.363808 1 V dyy
35 3.363903 1 V dzz 3 -2.765983 1 V s
2 -2.638986 1 V s 120 2.600365 2 N s
Vector 146 Occ=0.000000D+00 E= 5.069596D+01
MO Center= -3.9D-01, 6.4D-08, -2.7D-07, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 44.772553 1 V s 4 40.817371 1 V s
30 28.786118 1 V dxx 33 28.383220 1 V dyy
35 28.383852 1 V dzz 2 -22.162474 1 V s
3 -22.199755 1 V s 5 -14.774951 1 V s
93 -10.916247 1 V gxxyy 95 -10.916703 1 V gxxzz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.971525D+02
MO Center= -4.2D-01, -2.8D-09, 1.2D-08, r^2= 1.7D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.980980 1 V s 2 -0.201415 1 V s
Vector 2 Occ=1.000000D+00 E=-2.247409D+01
MO Center= -4.2D-01, -2.0D-06, 8.2D-06, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.956869 1 V s 1 0.212531 1 V s
4 -0.138670 1 V s 5 0.137469 1 V s
6 -0.114791 1 V s 3 -0.039571 1 V s
36 -0.037991 1 V dxx 30 -0.037395 1 V dxx
39 -0.034532 1 V dyy 41 -0.034501 1 V dzz
Vector 3 Occ=1.000000D+00 E=-1.900096D+01
MO Center= -4.2D-01, -1.2D-06, 4.9D-06, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.000307 1 V px 11 -0.026332 1 V pz
Vector 4 Occ=1.000000D+00 E=-1.897158D+01
MO Center= -4.2D-01, -1.3D-06, 2.1D-06, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.957276 1 V py 11 0.290593 1 V pz
Vector 5 Occ=1.000000D+00 E=-1.897004D+01
MO Center= -4.2D-01, 4.1D-06, -1.3D-05, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.956898 1 V pz 10 -0.290514 1 V py
9 0.027126 1 V px
Vector 6 Occ=1.000000D+00 E=-1.457437D+01
MO Center= 1.5D+00, 4.5D-08, -1.2D-07, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.559438 2 N s 121 0.458872 2 N s
129 0.039555 2 N s
Vector 7 Occ=1.000000D+00 E=-2.843698D+00
MO Center= -4.2D-01, -5.4D-05, 2.2D-04, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.702299 1 V s 4 -0.273050 1 V s
30 0.191320 1 V dxx 33 0.153142 1 V dyy
35 0.148953 1 V dzz 6 -0.143935 1 V s
5 -0.119013 1 V s 41 0.060444 1 V dzz
39 0.059810 1 V dyy 36 0.056140 1 V dxx
Vector 8 Occ=1.000000D+00 E=-1.920539D+00
MO Center= -4.1D-01, -1.8D-05, 8.7D-05, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.008770 1 V px 18 0.030730 1 V px
Vector 9 Occ=1.000000D+00 E=-1.858533D+00
MO Center= -4.2D-01, -6.0D-05, 2.0D-04, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.959884 1 V py 14 0.312039 1 V pz
16 -0.152575 1 V py 19 0.132802 1 V py
17 -0.049613 1 V pz 20 0.043198 1 V pz
Vector 10 Occ=1.000000D+00 E=-1.841014D+00
MO Center= -4.2D-01, 4.2D-05, -1.3D-04, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.958508 1 V pz 13 -0.311594 1 V py
17 -0.174477 1 V pz 20 0.150337 1 V pz
16 0.056702 1 V py 19 -0.048842 1 V py
Vector 11 Occ=1.000000D+00 E=-8.785364D-01
MO Center= 1.3D+00, 1.8D-04, -7.0D-04, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.580657 2 N s 129 0.363207 2 N s
121 -0.192337 2 N s 120 -0.124864 2 N s
30 0.104978 1 V dxx 12 -0.099506 1 V px
3 -0.066880 1 V s 35 -0.055151 1 V dzz
33 -0.051580 1 V dyy 5 0.048978 1 V s
Vector 12 Occ=1.000000D+00 E=-4.938827D-01
MO Center= 1.1D+00, 5.2D-04, -1.5D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.430426 1 V dxx 126 -0.354497 2 N px
130 -0.271814 2 N px 122 -0.249282 2 N px
35 -0.196625 1 V dzz 33 -0.180841 1 V dyy
129 -0.168255 2 N s 125 -0.143382 2 N s
133 -0.119783 2 N s 4 0.098250 1 V s
Vector 13 Occ=1.000000D+00 E=-4.737113D-01
MO Center= 2.1D-01, -3.5D-04, 1.6D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.247281 1 V dxy 32 0.410231 1 V dxz
127 0.207074 2 N py 131 0.189567 2 N py
123 0.141480 2 N py 49 0.104999 1 V dxy
19 0.078483 1 V py 106 0.071985 1 V gxxxy
128 0.067073 2 N pz 132 0.061390 2 N pz
Vector 14 Occ=0.000000D+00 E=-3.743348D-01
MO Center= 5.5D-01, 7.6D-04, -3.6D-03, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.063379 1 V dxz 31 -0.341172 1 V dxy
128 0.250470 2 N pz 132 0.248066 2 N pz
124 0.171598 2 N pz 50 0.126559 1 V dxz
127 -0.084203 2 N py 131 -0.083390 2 N py
38 0.081632 1 V dxz 20 0.069274 1 V pz
Vector 15 Occ=0.000000D+00 E=-3.378073D-01
MO Center= -5.8D-01, -3.0D-03, 1.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.595861 1 V s 30 -0.387860 1 V dxx
33 0.376656 1 V dyy 35 0.300482 1 V dzz
3 -0.117931 1 V s 129 -0.101374 2 N s
6 -0.089937 1 V s 7 0.078581 1 V s
15 -0.076006 1 V px 36 0.072222 1 V dxx
Vector 16 Occ=0.000000D+00 E=-3.192660D-01
MO Center= 5.6D-01, 3.7D-03, -2.8D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.920112 1 V dxy 131 -0.306160 2 N py
127 -0.296643 2 N py 32 0.292926 1 V dxz
123 -0.203362 2 N py 19 -0.181062 1 V py
34 0.154221 1 V dyz 132 -0.101878 2 N pz
128 -0.098690 2 N pz 135 -0.088314 2 N py
Vector 17 Occ=0.000000D+00 E=-2.969157D-01
MO Center= -3.5D-01, -1.9D-02, 8.3D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.859199 1 V dyz 35 -0.709880 1 V dzz
33 0.589035 1 V dyy 32 0.262002 1 V dxz
30 0.133008 1 V dxx 52 0.111649 1 V dyz
53 -0.099730 1 V dzz 31 -0.098891 1 V dxy
132 -0.084852 2 N pz 128 -0.078907 2 N pz
Vector 18 Occ=0.000000D+00 E=-2.934438D-01
MO Center= -4.2D-01, -3.4D-03, 3.6D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.369168 1 V dyz 33 -0.463542 1 V dyy
35 0.447163 1 V dzz 52 0.184870 1 V dyz
40 0.128526 1 V dyz 31 -0.126499 1 V dxy
46 0.073622 1 V dyz 51 -0.063945 1 V dyy
53 0.059174 1 V dzz 32 -0.055490 1 V dxz
Vector 19 Occ=0.000000D+00 E=-2.886531D-01
MO Center= -8.5D-01, -1.8D-02, 4.6D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.641895 1 V dxx 33 -0.338246 1 V dyy
4 0.277529 1 V s 18 -0.269392 1 V px
15 -0.233379 1 V px 130 0.193353 2 N px
126 0.187176 2 N px 34 -0.177808 1 V dyz
35 -0.163013 1 V dzz 7 0.139976 1 V s
Vector 20 Occ=0.000000D+00 E=-2.804459D-01
MO Center= 2.5D-02, 3.7D-02, -1.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.073659 1 V dxz 31 -0.351388 1 V dxy
34 -0.251126 1 V dyz 132 -0.238610 2 N pz
128 -0.218981 2 N pz 33 -0.210809 1 V dyy
35 0.201539 1 V dzz 17 -0.200252 1 V pz
124 -0.150160 2 N pz 50 0.126278 1 V dxz
Vector 21 Occ=0.000000D+00 E=-1.835241D-01
MO Center= -5.5D-01, 1.4D-04, -4.8D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.534552 1 V py 19 -0.765230 1 V py
17 0.494119 1 V pz 25 0.366058 1 V py
31 0.311949 1 V dxy 20 -0.244954 1 V pz
131 -0.208453 2 N py 127 -0.161487 2 N py
26 0.118470 1 V pz 49 -0.118512 1 V dxy
Vector 22 Occ=0.000000D+00 E=-1.727161D-01
MO Center= -4.4D-01, -3.1D-03, 1.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.625406 1 V pz 20 -0.899755 1 V pz
16 -0.528924 1 V py 32 0.472508 1 V dxz
26 0.394566 1 V pz 19 0.294118 1 V py
132 -0.228361 2 N pz 128 -0.177616 2 N pz
31 -0.153839 1 V dxy 136 -0.146046 2 N pz
Vector 23 Occ=0.000000D+00 E=-1.231385D-01
MO Center= 4.8D-01, -2.2D-03, 7.6D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.651506 1 V px 7 0.451632 1 V s
129 -0.325763 2 N s 30 0.317795 1 V dxx
8 0.185248 1 V s 33 -0.178401 1 V dyy
35 -0.165598 1 V dzz 27 0.157334 1 V px
125 -0.158111 2 N s 133 -0.120911 2 N s
Vector 24 Occ=0.000000D+00 E=-1.004770D-01
MO Center= -2.7D+00, -1.2D-02, 2.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.984004 1 V s 4 -0.597557 1 V s
27 -0.318731 1 V px 24 -0.254567 1 V px
7 0.210758 1 V s 30 -0.178448 1 V dxx
15 0.164144 1 V px 5 0.149479 1 V s
18 0.149542 1 V px 6 0.127159 1 V s
Vector 25 Occ=0.000000D+00 E=-7.364633D-02
MO Center= -3.6D-01, -1.7D-01, 4.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.115345 1 V dyz 57 -0.401034 1 V dyy
59 0.398498 1 V dzz 52 0.372794 1 V dyz
34 -0.287355 1 V dyz 55 0.170869 1 V dxy
28 0.135459 1 V py 51 -0.134884 1 V dyy
53 0.133376 1 V dzz 33 0.103362 1 V dyy
Vector 26 Occ=0.000000D+00 E=-7.252289D-02
MO Center= 1.1D+00, 2.6D-01, -4.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.865630 1 V dxy 28 0.687068 1 V py
49 0.433152 1 V dxy 16 -0.390086 1 V py
56 0.284803 1 V dxz 29 0.225548 1 V pz
31 -0.181171 1 V dxy 58 -0.180773 1 V dyz
50 0.142934 1 V dxz 17 -0.129307 1 V pz
Vector 27 Occ=0.000000D+00 E=-7.219151D-02
MO Center= -4.1D-01, -1.0D-01, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.829877 1 V dyz 57 0.589057 1 V dyy
59 -0.542666 1 V dzz 52 0.269319 1 V dyz
34 -0.205753 1 V dyz 53 -0.186047 1 V dzz
51 0.182822 1 V dyy 35 0.150145 1 V dzz
33 -0.131094 1 V dyy 8 -0.073286 1 V s
Vector 28 Occ=0.000000D+00 E=-6.976722D-02
MO Center= 1.0D+00, 1.6D-03, 6.7D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.875457 1 V pz 56 0.664051 1 V dxz
17 -0.574733 1 V pz 28 -0.291638 1 V py
50 0.283882 1 V dxz 55 -0.206945 1 V dxy
16 0.196113 1 V py 20 0.187249 1 V pz
32 -0.167262 1 V dxz 49 -0.088854 1 V dxy
Vector 29 Occ=0.000000D+00 E=-6.906829D-02
MO Center= -2.2D+00, 4.8D-03, 5.7D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.541693 1 V py 55 1.145902 1 V dxy
19 -0.973385 1 V py 28 -0.768427 1 V py
17 0.507238 1 V pz 49 0.425774 1 V dxy
56 0.366776 1 V dxz 20 -0.319072 1 V pz
25 0.280153 1 V py 135 -0.277771 2 N py
Vector 30 Occ=0.000000D+00 E=-6.621731D-02
MO Center= -2.0D+00, 2.1D-02, -6.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.401552 1 V pz 56 1.336723 1 V dxz
20 -0.920895 1 V pz 29 -0.606458 1 V pz
50 0.458387 1 V dxz 16 -0.454025 1 V py
55 -0.434730 1 V dxy 26 0.304165 1 V pz
19 0.298304 1 V py 136 -0.290282 2 N pz
Vector 31 Occ=0.000000D+00 E=-6.354349D-02
MO Center= 1.4D+00, -1.3D-02, 4.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.780054 1 V dxx 8 0.611744 1 V s
59 -0.576596 1 V dzz 57 -0.558834 1 V dyy
27 0.447688 1 V px 133 -0.366228 2 N s
48 0.244185 1 V dxx 30 -0.195805 1 V dxx
24 0.182618 1 V px 4 -0.149360 1 V s
Vector 32 Occ=0.000000D+00 E=-4.506583D-02
MO Center= 9.0D-01, -2.8D-04, 3.6D-03, r^2= 3.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.792396 1 V s 7 -1.698891 1 V s
54 -1.452289 1 V dxx 24 -1.291972 1 V px
27 1.146840 1 V px 133 0.741531 2 N s
59 -0.625411 1 V dzz 57 -0.612094 1 V dyy
48 -0.336279 1 V dxx 51 -0.330833 1 V dyy
Vector 33 Occ=0.000000D+00 E=-3.660205D-02
MO Center= -3.5D+00, -4.5D-03, 2.4D-02, r^2= 3.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 8.155423 1 V s 57 -2.508855 1 V dyy
59 -2.514067 1 V dzz 54 -2.311373 1 V dxx
7 -1.572923 1 V s 133 -1.495307 2 N s
24 1.473812 1 V px 4 1.010385 1 V s
27 -0.967674 1 V px 51 -0.783195 1 V dyy
Vector 34 Occ=0.000000D+00 E= 3.925342D-03
MO Center= -2.1D-01, -3.3D-03, 5.2D-03, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 22.077814 1 V py 19 -17.275252 1 V py
17 7.214742 1 V pz 20 -5.645506 1 V pz
25 -3.149878 1 V py 86 -1.849264 1 V fyyy
88 -1.855609 1 V fyzz 81 -1.795206 1 V fxxy
28 1.575373 1 V py 22 -1.090124 1 V py
Vector 35 Occ=0.000000D+00 E= 5.933007D-03
MO Center= -2.2D-01, 1.2D-02, -4.0D-02, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 22.935479 1 V pz 20 -17.979045 1 V pz
16 -7.492398 1 V py 19 5.873098 1 V py
26 -3.171433 1 V pz 87 -1.913520 1 V fyyz
89 -1.918143 1 V fzzz 82 -1.869854 1 V fxxz
29 1.566086 1 V pz 23 -1.132751 1 V pz
Vector 36 Occ=0.000000D+00 E= 2.518593D-02
MO Center= 4.6D-01, -4.7D-04, 4.0D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 3.209450 2 N s 24 -2.864730 1 V px
8 2.702706 1 V s 48 -2.076262 1 V dxx
4 -1.259125 1 V s 57 -1.230684 1 V dyy
59 -1.159157 1 V dzz 27 1.031414 1 V px
7 -0.717493 1 V s 33 -0.708623 1 V dyy
Vector 37 Occ=0.000000D+00 E= 2.786625D-02
MO Center= -2.7D-01, -3.6D-03, 1.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 5.090426 1 V py 19 -4.048152 1 V py
49 2.784574 1 V dxy 17 1.683600 1 V pz
20 -1.339096 1 V pz 55 -1.245544 1 V dxy
31 -1.079923 1 V dxy 50 0.917248 1 V dxz
135 -0.870697 2 N py 37 -0.714494 1 V dxy
Vector 38 Occ=0.000000D+00 E= 2.979957D-02
MO Center= -4.2D-01, 6.6D-03, -1.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.872068 1 V dyz 58 -1.373840 1 V dyz
34 -0.995446 1 V dyz 16 -0.794943 1 V py
53 0.723222 1 V dzz 51 -0.701110 1 V dyy
19 0.622790 1 V py 40 -0.575314 1 V dyz
49 -0.562207 1 V dxy 57 0.527950 1 V dyy
Vector 39 Occ=0.000000D+00 E= 3.095753D-02
MO Center= -4.2D-01, 9.1D-04, -7.3D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.425538 1 V dyz 53 -1.114807 1 V dzz
58 -1.043951 1 V dyz 57 -0.991052 1 V dyy
17 0.874090 1 V pz 51 0.764590 1 V dyy
34 -0.755440 1 V dyz 8 0.707897 1 V s
20 -0.699365 1 V pz 33 -0.549924 1 V dyy
Vector 40 Occ=0.000000D+00 E= 3.392276D-02
MO Center= -2.7D-01, -2.5D-03, 1.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.281174 1 V pz 20 -3.409597 1 V pz
50 2.905299 1 V dxz 16 -1.403070 1 V py
32 -1.225176 1 V dxz 56 -1.191358 1 V dxz
19 1.117310 1 V py 136 -0.965186 2 N pz
49 -0.954908 1 V dxy 38 -0.827893 1 V dxz
Vector 41 Occ=0.000000D+00 E= 3.999678D-02
MO Center= 2.6D-01, -2.4D-03, 8.0D-03, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 8.800028 1 V s 7 5.118063 1 V s
59 -3.949817 1 V dzz 57 -3.824932 1 V dyy
54 -3.700656 1 V dxx 133 -2.000115 2 N s
4 -1.760873 1 V s 51 -1.584703 1 V dyy
53 -1.410803 1 V dzz 129 -1.197935 2 N s
Vector 42 Occ=0.000000D+00 E= 6.010322D-02
MO Center= 6.4D-01, 6.9D-03, -1.4D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 7.678832 1 V s 7 5.285774 1 V s
54 -4.167880 1 V dxx 133 -3.786209 2 N s
57 -3.378672 1 V dyy 59 -3.384993 1 V dzz
134 3.058702 2 N px 4 1.983016 1 V s
51 -1.856766 1 V dyy 53 -1.853462 1 V dzz
Vector 43 Occ=0.000000D+00 E= 6.444732D-02
MO Center= 1.2D+00, -1.6D-03, -6.9D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.611703 1 V py 135 -2.450087 2 N py
19 -2.249577 1 V py 25 1.473870 1 V py
55 1.232103 1 V dxy 49 0.933527 1 V dxy
17 0.822027 1 V pz 136 -0.775990 2 N pz
20 -0.707920 1 V pz 131 0.483005 2 N py
Vector 44 Occ=0.000000D+00 E= 6.738798D-02
MO Center= 1.2D+00, -4.2D-03, 1.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.558935 1 V pz 136 -2.423250 2 N pz
20 -2.216685 1 V pz 26 1.464344 1 V pz
56 1.262775 1 V dxz 50 0.839165 1 V dxz
16 -0.816460 1 V py 135 0.766902 2 N py
19 0.707289 1 V py 132 0.498405 2 N pz
Vector 45 Occ=0.000000D+00 E= 8.448048D-02
MO Center= -5.1D-02, 8.7D-05, -1.2D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 6.175224 2 N s 7 -3.975876 1 V s
24 -3.385694 1 V px 129 -2.675836 2 N s
8 -1.421493 1 V s 57 1.368954 1 V dyy
59 1.370465 1 V dzz 27 0.734056 1 V px
15 0.556958 1 V px 18 -0.470867 1 V px
Vector 46 Occ=0.000000D+00 E= 1.758284D-01
MO Center= -3.7D-01, 1.3D-03, -3.8D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.099118 1 V fxyz 83 -1.156255 1 V fxyy
85 1.154020 1 V fxzz 16 -0.374401 1 V py
19 0.314713 1 V py 40 -0.078700 1 V dyz
74 -0.073045 1 V fxyz 147 0.055824 2 N dyz
34 -0.053967 1 V dyz 64 0.048156 1 V fxyz
Vector 47 Occ=0.000000D+00 E= 1.781969D-01
MO Center= -3.6D-01, -6.0D-04, 1.9D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.300099 1 V fxyz 83 1.733504 1 V fxyy
85 -1.351343 1 V fxzz 17 -1.167422 1 V pz
20 0.979925 1 V pz 133 -0.984038 2 N s
7 0.454935 1 V s 4 0.431942 1 V s
16 0.337042 1 V py 134 0.335370 2 N px
Vector 48 Occ=0.000000D+00 E= 2.018101D-01
MO Center= -4.2D-01, 9.9D-04, -2.6D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.285047 1 V py 19 -2.751254 1 V py
87 -2.018556 1 V fyyz 88 1.145774 1 V fyzz
17 1.065806 1 V pz 20 -0.892927 1 V pz
86 -0.755633 1 V fyyy 89 0.551661 1 V fzzz
81 -0.303500 1 V fxxy 22 -0.162777 1 V py
Vector 49 Occ=0.000000D+00 E= 2.029989D-01
MO Center= -4.2D-01, 1.2D-03, -3.8D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 1.940510 1 V fyzz 87 1.428619 1 V fyyz
86 -0.629080 1 V fyyy 133 -0.556448 2 N s
89 -0.470403 1 V fzzz 4 0.286246 1 V s
7 0.253500 1 V s 134 0.189171 2 N px
16 -0.160680 1 V py 24 0.150327 1 V px
Vector 50 Occ=0.000000D+00 E= 2.096523D-01
MO Center= 3.4D-01, 4.1D-03, -1.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 -11.874898 2 N s 7 11.343634 1 V s
4 6.301941 1 V s 8 4.376574 1 V s
51 -4.186135 1 V dyy 53 -4.184517 1 V dzz
134 3.733347 2 N px 24 3.080359 1 V px
54 -2.804885 1 V dxx 57 -2.753316 1 V dyy
Vector 51 Occ=0.000000D+00 E= 2.270402D-01
MO Center= -4.7D-01, 2.8D-03, 9.9D-06, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 84.249444 1 V py 19 -70.263147 1 V py
17 27.071217 1 V pz 20 -22.576885 1 V pz
81 -7.940828 1 V fxxy 88 -7.544171 1 V fyzz
86 -7.473016 1 V fyyy 22 -4.220099 1 V py
25 -3.854951 1 V py 13 2.949597 1 V py
Vector 52 Occ=0.000000D+00 E= 2.304440D-01
MO Center= -4.5D-01, -1.7D-02, 5.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 84.770847 1 V pz 20 -70.679252 1 V pz
16 -27.247572 1 V py 19 22.718371 1 V py
82 -7.976538 1 V fxxz 87 -7.568969 1 V fyyz
89 -7.567172 1 V fzzz 23 -4.246684 1 V pz
26 -3.845545 1 V pz 14 2.972394 1 V pz
Vector 53 Occ=0.000000D+00 E= 2.430434D-01
MO Center= -6.9D-01, 1.0D-02, -4.0D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 18.669320 1 V s 8 9.555846 1 V s
51 -6.550622 1 V dyy 53 -6.552091 1 V dzz
48 -5.902370 1 V dxx 57 -5.463353 1 V dyy
59 -5.463394 1 V dzz 54 -5.360979 1 V dxx
129 -4.160658 2 N s 17 3.472689 1 V pz
Vector 54 Occ=0.000000D+00 E= 2.950107D-01
MO Center= -2.2D-01, -5.5D-04, 9.5D-04, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 16.379595 1 V py 19 -13.511356 1 V py
17 5.329349 1 V pz 20 -4.396697 1 V pz
49 2.100582 1 V dxy 86 -2.076268 1 V fyyy
88 -2.074330 1 V fyzz 81 2.056393 1 V fxxy
135 -1.095873 2 N py 22 -0.809586 1 V py
Vector 55 Occ=0.000000D+00 E= 2.998327D-01
MO Center= -2.4D-01, -1.1D-03, 3.5D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 14.947367 1 V pz 20 -12.314849 1 V pz
16 -4.879366 1 V py 19 4.019420 1 V py
82 2.214508 1 V fxxz 50 2.050984 1 V dxz
87 -1.956496 1 V fyyz 89 -1.943777 1 V fzzz
136 -1.069715 2 N pz 132 -0.762693 2 N pz
Vector 56 Occ=0.000000D+00 E= 3.122188D-01
MO Center= -1.1D+00, 1.2D-03, -3.5D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 7.446354 2 N s 4 -5.982737 1 V s
48 -4.090458 1 V dxx 129 3.537447 2 N s
5 2.962308 1 V s 18 -2.800046 1 V px
24 -2.677538 1 V px 7 2.548905 1 V s
8 2.407069 1 V s 80 -2.106334 1 V fxxx
Vector 57 Occ=0.000000D+00 E= 3.742819D-01
MO Center= -3.7D-01, -9.8D-04, 5.1D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 7.038966 1 V dxy 31 5.543029 1 V dxy
16 -2.990484 1 V py 113 -2.905477 1 V gxyzz
106 -2.884973 1 V gxxxy 111 -2.889498 1 V gxyyy
49 -2.701515 1 V dxy 19 2.617301 1 V py
38 2.322432 1 V dxz 32 1.828964 1 V dxz
Vector 58 Occ=0.000000D+00 E= 3.842005D-01
MO Center= -4.0D-01, 4.7D-03, -2.7D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 4.165354 1 V dxz 32 3.270870 1 V dxz
40 2.766582 1 V dyz 41 -2.617380 1 V dzz
39 2.601545 1 V dyy 34 2.157941 1 V dyz
35 -2.048737 1 V dzz 33 2.022411 1 V dyy
17 -1.802621 1 V pz 107 -1.719446 1 V gxxxz
Vector 59 Occ=0.000000D+00 E= 3.850931D-01
MO Center= -4.1D-01, 3.2D-03, -6.5D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 6.337436 1 V dyz 34 4.945082 1 V dyz
116 -2.670805 1 V gyyyz 118 -2.675068 1 V gyzzz
109 -2.590077 1 V gxxyz 52 -2.296178 1 V dyz
39 -1.782071 1 V dyy 41 1.780254 1 V dzz
46 1.638005 1 V dyz 33 -1.391558 1 V dyy
Vector 60 Occ=0.000000D+00 E= 3.881417D-01
MO Center= -3.9D-01, -4.8D-03, 2.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 5.830514 1 V dxz 32 4.577649 1 V dxz
114 -2.425555 1 V gxzzz 107 -2.412648 1 V gxxxz
112 -2.407599 1 V gxyyz 40 -2.261120 1 V dyz
50 -2.201437 1 V dxz 17 -2.183773 1 V pz
20 1.937481 1 V pz 37 -1.899352 1 V dxy
Vector 61 Occ=0.000000D+00 E= 5.289713D-01
MO Center= 1.2D+00, 6.5D-04, -2.7D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 11.439758 1 V s 5 -5.997569 1 V s
7 5.723633 1 V s 80 5.678563 1 V fxxx
51 -5.094956 1 V dyy 53 -5.096660 1 V dzz
133 -4.999740 2 N s 83 4.556225 1 V fxyy
85 4.540682 1 V fxzz 18 -3.129223 1 V px
Vector 62 Occ=0.000000D+00 E= 5.559905D-01
MO Center= 4.9D-01, 3.1D-05, -2.5D-04, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 7.404701 2 N s 129 -5.231314 2 N s
4 -4.636376 1 V s 36 -3.438364 1 V dxx
30 -3.330976 1 V dxx 7 -2.784615 1 V s
125 2.577225 2 N s 5 2.276632 1 V s
24 -1.997850 1 V px 80 -1.845877 1 V fxxx
Vector 63 Occ=0.000000D+00 E= 6.025321D-01
MO Center= -1.2D+00, -7.9D-03, 2.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 21.105461 1 V s 4 13.980931 1 V s
48 -13.816179 1 V dxx 51 -12.328152 1 V dyy
53 -12.326051 1 V dzz 5 -8.161468 1 V s
8 7.193425 1 V s 133 5.163822 2 N s
57 -4.617538 1 V dyy 59 -4.618223 1 V dzz
Vector 64 Occ=0.000000D+00 E= 6.403090D-01
MO Center= -4.3D-01, -6.6D-04, 2.8D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 82.700311 1 V py 19 -61.270422 1 V py
17 26.663950 1 V pz 20 -19.755358 1 V pz
81 -12.387933 1 V fxxy 86 -12.228800 1 V fyyy
88 -12.223002 1 V fyzz 13 4.579108 1 V py
22 -4.578011 1 V py 82 -3.994081 1 V fxxz
Vector 65 Occ=0.000000D+00 E= 6.450812D-01
MO Center= -4.2D-01, 8.4D-03, -2.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 82.262272 1 V pz 20 -60.833707 1 V pz
16 -26.525824 1 V py 19 19.615324 1 V py
82 -12.351361 1 V fxxz 87 -12.226227 1 V fyyz
89 -12.226169 1 V fzzz 14 4.583574 1 V pz
23 -4.564348 1 V pz 81 3.982714 1 V fxxy
Vector 66 Occ=0.000000D+00 E= 6.786836D-01
MO Center= 1.3D+00, 3.6D-03, -8.8D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 8.426382 2 N s 129 -7.237652 2 N s
7 -5.117084 1 V s 4 -4.456988 1 V s
36 2.790979 1 V dxx 83 -2.611229 1 V fxyy
85 -2.587549 1 V fxzz 24 -2.359677 1 V px
51 2.267343 1 V dyy 53 2.265061 1 V dzz
Vector 67 Occ=0.000000D+00 E= 7.055368D-01
MO Center= 1.7D+00, -3.2D-04, -3.9D-04, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 2.025710 2 N py 135 -1.323094 2 N py
19 -1.208659 1 V py 16 1.147910 1 V py
127 -0.831091 2 N py 81 -0.699502 1 V fxxy
37 -0.693600 1 V dxy 132 0.628573 2 N pz
25 0.587108 1 V py 31 -0.559862 1 V dxy
Vector 68 Occ=0.000000D+00 E= 7.116607D-01
MO Center= 1.7D+00, -3.9D-03, 1.3D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.014366 2 N pz 136 -1.315921 2 N pz
20 -1.068714 1 V pz 17 0.969397 1 V pz
128 -0.838509 2 N pz 38 -0.663507 1 V dxz
82 -0.661951 1 V fxxz 131 -0.625009 2 N py
26 0.590409 1 V pz 32 -0.535125 1 V dxz
Vector 69 Occ=0.000000D+00 E= 8.344578D-01
MO Center= 3.9D-01, 2.0D-04, -9.1D-04, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 16.652342 1 V s 129 -15.286411 2 N s
133 -11.722266 2 N s 30 8.393155 1 V dxx
5 -7.995204 1 V s 36 7.784596 1 V dxx
18 6.006952 1 V px 130 5.300996 2 N px
80 5.032736 1 V fxxx 51 -4.305134 1 V dyy
Vector 70 Occ=0.000000D+00 E= 9.087871D-01
MO Center= 1.1D+00, -3.7D-04, 9.7D-04, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.545911 1 V gxxyz 147 1.338013 2 N dyz
84 -1.125481 1 V fxyz 108 -0.541181 1 V gxxyy
110 0.542720 1 V gxxzz 146 -0.469877 2 N dyy
148 0.468315 2 N dzz 40 -0.432160 1 V dyz
83 0.395768 1 V fxyy 85 -0.393313 1 V fxzz
Vector 71 Occ=0.000000D+00 E= 9.096744D-01
MO Center= 1.1D+00, -2.4D-04, 6.3D-04, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.082290 1 V gxxyz 147 0.937748 2 N dyz
84 -0.789745 1 V fxyz 108 0.779843 1 V gxxyy
110 -0.763522 1 V gxxzz 146 0.676454 2 N dyy
148 -0.660916 2 N dzz 83 -0.567521 1 V fxyy
85 0.558631 1 V fxzz 40 -0.294330 1 V dyz
Vector 72 Occ=0.000000D+00 E= 9.829449D-01
MO Center= 3.7D-01, 1.8D-04, -8.8D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.709379 1 V dxy 31 3.531371 1 V dxy
16 2.302994 1 V py 106 -2.023268 1 V gxxxy
111 -1.915182 1 V gxyyy 113 -1.913245 1 V gxyzz
71 -1.772082 1 V fxxy 81 1.356838 1 V fxxy
86 -1.243547 1 V fyyy 88 -1.244799 1 V fyzz
Vector 73 Occ=0.000000D+00 E= 9.931904D-01
MO Center= 3.9D-01, -4.8D-06, 1.9D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 3.701546 1 V dxz 32 3.524046 1 V dxz
107 -2.011722 1 V gxxxz 112 -1.902206 1 V gxyyz
114 -1.904870 1 V gxzzz 17 1.814832 1 V pz
72 -1.724538 1 V fxxz 82 1.442648 1 V fxxz
37 -1.195375 1 V dxy 145 1.183723 2 N dxz
Vector 74 Occ=0.000000D+00 E= 1.110361D+00
MO Center= -5.6D-01, -5.6D-03, 1.9D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 2.350010 1 V fxyz 73 1.894420 1 V fxyy
75 -1.648753 1 V fxzz 84 -1.103531 1 V fxyz
83 -0.968750 1 V fxyy 109 -0.971740 1 V gxxyz
33 0.963097 1 V dyy 39 0.955709 1 V dyy
34 0.947452 1 V dyz 40 0.932877 1 V dyz
Vector 75 Occ=0.000000D+00 E= 1.111128D+00
MO Center= -5.6D-01, -8.1D-04, 5.2D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.564073 1 V fxyz 84 -1.669081 1 V fxyz
109 -1.471319 1 V gxxyz 34 1.436784 1 V dyz
40 1.413665 1 V dyz 75 1.189200 1 V fxzz
73 -1.177194 1 V fxyy 116 -0.892894 1 V gyyyz
118 -0.890306 1 V gyzzz 85 -0.560242 1 V fxzz
Vector 76 Occ=0.000000D+00 E= 1.134448D+00
MO Center= -4.6D-01, -3.7D-04, 2.4D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.016331 1 V fyyz 78 1.723245 1 V fyzz
87 -0.897775 1 V fyyz 88 -0.829368 1 V fyzz
79 -0.658839 1 V fzzz 76 -0.572772 1 V fyyy
48 0.486096 1 V dxx 18 0.476506 1 V px
133 -0.444382 2 N s 83 -0.417367 1 V fxyy
Vector 77 Occ=0.000000D+00 E= 1.134552D+00
MO Center= -4.5D-01, -1.6D-04, -9.3D-04, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.005314 1 V fyzz 77 -1.752406 1 V fyyz
88 -1.085314 1 V fyzz 87 0.827106 1 V fyyz
76 -0.692880 1 V fyyy 79 0.578862 1 V fzzz
16 0.376616 1 V py 31 -0.331513 1 V dxy
37 -0.329917 1 V dxy 111 0.306033 1 V gxyyy
Vector 78 Occ=0.000000D+00 E= 1.146145D+00
MO Center= -6.7D-01, -4.2D-04, 1.2D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 8.948108 1 V dxy 37 8.871968 1 V dxy
106 -6.455883 1 V gxxxy 111 -5.898563 1 V gxyyy
113 -5.841867 1 V gxyzz 16 -4.320158 1 V py
19 3.060358 1 V py 32 2.956429 1 V dxz
38 2.931324 1 V dxz 43 2.530976 1 V dxy
Vector 79 Occ=0.000000D+00 E= 1.150151D+00
MO Center= -7.5D-01, -4.1D-03, 8.6D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 3.335871 1 V px 85 -2.821942 1 V fxzz
48 2.788651 1 V dxx 83 -2.643885 1 V fxyy
105 2.655758 1 V gxxxx 133 -2.640923 2 N s
41 2.267937 1 V dzz 35 2.215239 1 V dzz
39 1.940555 1 V dyy 33 1.883096 1 V dyy
Vector 80 Occ=0.000000D+00 E= 1.160566D+00
MO Center= -6.6D-01, 1.4D-02, -5.7D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 8.807109 1 V dxz 38 8.706316 1 V dxz
107 -6.345654 1 V gxxxz 112 -5.842726 1 V gxyyz
114 -5.800743 1 V gxzzz 17 -4.029224 1 V pz
20 2.928996 1 V pz 31 -2.912223 1 V dxy
37 -2.878870 1 V dxy 44 2.477631 1 V dxz
Vector 81 Occ=0.000000D+00 E= 1.172983D+00
MO Center= -3.1D-01, 6.9D-03, -1.3D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 7.664548 1 V dyz 40 7.505262 1 V dyz
109 -5.463245 1 V gxxyz 116 -5.293279 1 V gyyyz
118 -5.282430 1 V gyzzz 33 -2.693460 1 V dyy
35 2.697786 1 V dzz 39 -2.637241 1 V dyy
41 2.641901 1 V dzz 46 2.132290 1 V dyz
Vector 82 Occ=0.000000D+00 E= 1.173503D+00
MO Center= -3.2D-01, -9.6D-03, 2.8D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 5.340404 1 V dyz 40 5.231570 1 V dyz
33 3.844294 1 V dyy 109 -3.799954 1 V gxxyz
39 3.780771 1 V dyy 35 -3.720506 1 V dzz
116 -3.701159 1 V gyyyz 118 -3.667509 1 V gyzzz
41 -3.629813 1 V dzz 108 -2.713358 1 V gxxyy
Vector 83 Occ=0.000000D+00 E= 1.314343D+00
MO Center= 2.2D-01, 3.3D-04, 1.2D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 14.770957 1 V dxx 30 13.295446 1 V dxx
129 -9.544829 2 N s 7 -9.337871 1 V s
48 7.887028 1 V dxx 18 7.222606 1 V px
133 -6.751357 2 N s 51 5.746493 1 V dyy
53 5.741095 1 V dzz 105 -4.855862 1 V gxxxx
Vector 84 Occ=0.000000D+00 E= 1.318519D+00
MO Center= 3.5D-03, -5.8D-04, -3.9D-04, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.673835 1 V py 19 -2.788378 1 V py
111 -2.560258 1 V gxyyy 113 -2.379353 1 V gxyzz
71 -1.893142 1 V fxxy 31 1.377203 1 V dxy
37 1.230869 1 V dxy 17 1.198321 1 V pz
112 -1.006969 1 V gxyyz 144 -0.945883 2 N dxy
Vector 85 Occ=0.000000D+00 E= 1.328997D+00
MO Center= -1.5D-02, 6.4D-04, -1.5D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.593753 1 V pz 20 -2.818795 1 V pz
112 -2.672190 1 V gxyyz 114 -2.434716 1 V gxzzz
72 -1.896296 1 V fxxz 32 1.355942 1 V dxz
38 1.205245 1 V dxz 16 -1.169972 1 V py
145 -0.934625 2 N dxz 19 0.919063 1 V py
Vector 86 Occ=0.000000D+00 E= 1.375237D+00
MO Center= -3.8D-01, 1.3D-03, -4.8D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 5.343241 1 V gxyyz 113 -3.702625 1 V gxyzz
114 -1.855534 1 V gxzzz 111 1.032133 1 V gxyyy
97 -0.421367 1 V gxyyz 117 -0.279396 1 V gyyzz
98 0.258062 1 V gxyzz 31 0.143136 1 V dxy
37 0.135207 1 V dxy 99 0.133071 1 V gxzzz
Vector 87 Occ=0.000000D+00 E= 1.375990D+00
MO Center= -3.8D-01, 1.4D-03, -6.1D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 5.445257 1 V gxyzz 112 3.381951 1 V gxyyz
111 -1.736449 1 V gxyyy 114 -1.338311 1 V gxzzz
98 -0.409323 1 V gxyzz 97 -0.285079 1 V gxyyz
116 0.281903 1 V gyyyz 118 -0.235883 1 V gyzzz
117 -0.162458 1 V gyyzz 96 0.143002 1 V gxyyy
Vector 88 Occ=0.000000D+00 E= 1.389914D+00
MO Center= -4.2D-01, -3.3D-04, 1.1D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.238807 1 V gyyzz 118 -1.206685 1 V gyzzz
116 1.121881 1 V gyyyz 119 -0.716929 1 V gzzzz
115 -0.689531 1 V gyyyy 102 -0.325446 1 V gyyzz
112 0.310009 1 V gxyyz 113 -0.294154 1 V gxyzz
114 -0.126696 1 V gxzzz 101 -0.093751 1 V gyyyz
Vector 89 Occ=0.000000D+00 E= 1.390132D+00
MO Center= -4.2D-01, -5.7D-04, 2.1D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 -2.844375 1 V gyzzz 116 2.788450 1 V gyyyz
117 -1.718784 1 V gyyzz 113 -0.487020 1 V gxyzz
119 0.324261 1 V gzzzz 115 0.280062 1 V gyyyy
112 -0.276016 1 V gxyyz 101 -0.220063 1 V gyyyz
103 0.215204 1 V gyzzz 114 0.186020 1 V gxzzz
Vector 90 Occ=0.000000D+00 E= 1.432087D+00
MO Center= -9.9D-01, -3.1D-03, 1.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 25.033016 1 V s 7 17.059619 1 V s
51 -14.390376 1 V dyy 53 -14.384575 1 V dzz
48 -13.264723 1 V dxx 39 -11.288200 1 V dyy
41 -11.314518 1 V dzz 6 -10.446344 1 V s
5 -10.105612 1 V s 18 7.782912 1 V px
Vector 91 Occ=0.000000D+00 E= 1.487824D+00
MO Center= -1.6D-01, 1.5D-03, -7.2D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 10.172106 1 V px 80 -10.077990 1 V fxxx
4 -8.171421 1 V s 85 -8.206634 1 V fxzz
83 -8.121685 1 V fxyy 15 6.167756 1 V px
12 4.453497 1 V px 75 -4.259829 1 V fxzz
73 -4.172652 1 V fxyy 39 4.073660 1 V dyy
Vector 92 Occ=0.000000D+00 E= 1.494156D+00
MO Center= -1.2D-01, 5.8D-04, -1.7D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.686499 1 V gxxyz 110 -3.193075 1 V gxxzz
18 -2.548989 1 V px 80 2.559255 1 V fxxx
4 2.319358 1 V s 83 2.264261 1 V fxyy
108 1.982879 1 V gxxyy 85 1.861977 1 V fxzz
15 -1.549108 1 V px 41 -1.390694 1 V dzz
Vector 93 Occ=0.000000D+00 E= 1.494310D+00
MO Center= -1.2D-01, -3.8D-04, 5.9D-04, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.334740 1 V gxxyz 108 -1.900513 1 V gxxyy
110 1.900216 1 V gxxzz 116 -1.259415 1 V gyyyz
118 -1.239049 1 V gyzzz 147 -0.747632 2 N dyz
40 0.526309 1 V dyz 34 0.490234 1 V dyz
115 0.453083 1 V gyyyy 94 -0.439923 1 V gxxyz
Vector 94 Occ=0.000000D+00 E= 1.529440D+00
MO Center= -4.3D-01, -1.0D-03, -1.5D-04, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 17.326956 1 V py 81 -9.858857 1 V fxxy
86 -9.698466 1 V fyyy 88 -9.692894 1 V fyzz
13 5.735495 1 V py 20 5.607109 1 V pz
71 -4.589858 1 V fxxy 76 -4.598974 1 V fyyy
78 -4.608698 1 V fyzz 82 -3.191705 1 V fxxz
Vector 95 Occ=0.000000D+00 E= 1.536679D+00
MO Center= -4.3D-01, 2.6D-03, -8.0D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 17.480060 1 V pz 82 -9.823919 1 V fxxz
87 -9.686415 1 V fyyz 89 -9.682916 1 V fzzz
14 5.738030 1 V pz 19 -5.660830 1 V py
72 -4.607251 1 V fxxz 77 -4.603801 1 V fyyz
79 -4.609629 1 V fzzz 81 3.180102 1 V fxxy
Vector 96 Occ=0.000000D+00 E= 1.758179D+00
MO Center= 6.8D-01, -1.9D-04, 5.8D-04, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 10.635465 2 N s 130 -3.576289 2 N px
4 -3.055743 1 V s 125 -3.032442 2 N s
80 -2.814907 1 V fxxx 146 -2.579531 2 N dyy
148 -2.575027 2 N dzz 110 -2.433398 1 V gxxzz
83 -2.367922 1 V fxyy 85 -2.366870 1 V fxzz
Vector 97 Occ=0.000000D+00 E= 1.856493D+00
MO Center= 2.8D-01, 2.2D-05, -1.0D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 8.929578 1 V py 16 -6.758391 1 V py
111 -3.697041 1 V gxyyy 113 -3.703620 1 V gxyzz
37 3.181498 1 V dxy 20 2.899522 1 V pz
31 2.771886 1 V dxy 106 2.486449 1 V gxxxy
17 -2.193667 1 V pz 144 2.023895 2 N dxy
Vector 98 Occ=0.000000D+00 E= 1.864395D+00
MO Center= 2.7D-01, 2.0D-04, -5.4D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 8.804664 1 V pz 17 -6.723464 1 V pz
112 -3.679092 1 V gxyyz 114 -3.683341 1 V gxzzz
38 3.150163 1 V dxz 19 -2.857236 1 V py
32 2.739855 1 V dxz 107 2.514843 1 V gxxxz
16 2.182679 1 V py 145 2.017840 2 N dxz
Vector 99 Occ=0.000000D+00 E= 2.050550D+00
MO Center= 1.4D+00, 3.0D-05, -9.1D-05, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 12.136435 2 N s 18 -9.968573 1 V px
30 -7.931848 1 V dxx 36 -7.860311 1 V dxx
4 -5.735287 1 V s 130 -5.330343 2 N px
129 4.626524 2 N s 15 -4.542059 1 V px
83 4.444726 1 V fxyy 85 4.443673 1 V fxzz
Vector 100 Occ=0.000000D+00 E= 2.073096D+00
MO Center= 7.6D-01, -2.7D-06, -3.3D-05, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 17.709986 2 N s 36 -9.824237 1 V dxx
30 -9.368623 1 V dxx 18 -8.383578 1 V px
4 -5.095785 1 V s 133 4.964913 2 N s
15 -4.784226 1 V px 83 4.418415 1 V fxyy
85 4.416358 1 V fxzz 110 4.418823 1 V gxxzz
Vector 101 Occ=0.000000D+00 E= 2.708048D+00
MO Center= -5.0D-01, -3.3D-04, 1.1D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 36.753625 1 V s 5 -23.997766 1 V s
51 -18.411175 1 V dyy 53 -18.414633 1 V dzz
48 -17.607248 1 V dxx 7 17.012690 1 V s
39 -12.642364 1 V dyy 41 -12.616679 1 V dzz
36 -10.962721 1 V dxx 33 -8.080317 1 V dyy
Vector 102 Occ=0.000000D+00 E= 3.173909D+00
MO Center= -4.1D-01, 7.0D-05, -1.5D-05, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 -4.379512 1 V gxxxy 37 4.262899 1 V dxy
31 4.170931 1 V dxy 111 -4.091761 1 V gxyyy
113 -4.084846 1 V gxyzz 107 -1.447137 1 V gxxxz
38 1.408540 1 V dxz 32 1.378189 1 V dxz
112 -1.358544 1 V gxyyz 114 -1.349005 1 V gxzzz
Vector 103 Occ=0.000000D+00 E= 3.192776D+00
MO Center= -4.1D-01, -2.2D-04, 6.1D-04, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -4.248141 1 V gxxxz 38 4.133672 1 V dxz
32 4.042735 1 V dxz 112 -3.976954 1 V gxyyz
114 -3.971733 1 V gxzzz 106 1.405923 1 V gxxxy
37 -1.368105 1 V dxy 31 -1.337966 1 V dxy
111 1.316844 1 V gxyyy 113 1.309322 1 V gxyzz
Vector 104 Occ=0.000000D+00 E= 3.215315D+00
MO Center= -4.2D-01, -1.7D-04, 6.4D-04, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 2.954190 1 V dyz 34 2.885122 1 V dyz
109 -2.851834 1 V gxxyz 116 -2.839442 1 V gyyyz
118 -2.834586 1 V gyzzz 41 -1.819811 1 V dzz
35 -1.745439 1 V dzz 110 1.693423 1 V gxxzz
119 1.692842 1 V gzzzz 108 -1.586813 1 V gxxyy
Vector 105 Occ=0.000000D+00 E= 3.215748D+00
MO Center= -4.2D-01, -2.2D-04, 6.7D-04, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.503755 1 V dyz 34 3.422208 1 V dyz
109 -3.383829 1 V gxxyz 116 -3.366054 1 V gyyyz
118 -3.365010 1 V gyzzz 39 -1.495350 1 V dyy
41 1.502297 1 V dzz 33 -1.462533 1 V dyy
35 1.465314 1 V dzz 110 -1.454314 1 V gxxzz
Vector 106 Occ=0.000000D+00 E= 3.247205D+00
MO Center= -4.8D-01, -8.0D-05, 1.9D-04, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 3.015654 1 V gyyzz 105 -2.722033 1 V gxxxx
4 2.426268 1 V s 39 -2.263388 1 V dyy
41 -2.212662 1 V dzz 30 2.146559 1 V dxx
18 -1.961674 1 V px 36 1.943638 1 V dxx
33 -1.912164 1 V dyy 35 -1.864788 1 V dzz
Vector 107 Occ=0.000000D+00 E= 3.355277D+00
MO Center= -2.6D-01, 4.9D-04, -1.9D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -7.269283 1 V fxxx 73 -7.057940 1 V fxyy
75 -7.054536 1 V fxzz 18 6.849537 1 V px
12 6.048811 1 V px 15 4.895015 1 V px
80 -4.784443 1 V fxxx 83 -4.446890 1 V fxyy
85 -4.448818 1 V fxzz 21 3.791897 1 V px
Vector 108 Occ=0.000000D+00 E= 3.408790D+00
MO Center= -4.1D-01, 2.7D-04, -6.9D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 27.136198 1 V py 19 -10.315718 1 V py
17 8.771098 1 V pz 13 7.165190 1 V py
71 -6.999552 1 V fxxy 76 -6.990456 1 V fyyy
78 -6.988427 1 V fyzz 81 -6.613793 1 V fxxy
86 -6.592628 1 V fyyy 88 -6.593439 1 V fyzz
Vector 109 Occ=0.000000D+00 E= 3.417304D+00
MO Center= -4.1D-01, 2.5D-04, -8.2D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 27.129475 1 V pz 20 -10.333397 1 V pz
16 -8.768845 1 V py 14 7.157899 1 V pz
72 -6.992576 1 V fxxz 77 -6.984759 1 V fyyz
79 -6.982960 1 V fzzz 82 -6.602037 1 V fxxz
87 -6.581017 1 V fyyz 89 -6.581440 1 V fzzz
Vector 110 Occ=0.000000D+00 E= 3.691569D+00
MO Center= 1.5D+00, -3.1D-06, -1.5D-05, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.560365 2 N py 123 -1.230877 2 N py
106 -1.113356 1 V gxxxy 131 -1.004691 2 N py
37 0.930321 1 V dxy 31 0.883333 1 V dxy
19 -0.608287 1 V py 135 0.511175 2 N py
128 0.482767 2 N pz 111 -0.412724 1 V gxyyy
Vector 111 Occ=0.000000D+00 E= 3.699923D+00
MO Center= 1.5D+00, -7.8D-05, 2.6D-04, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.558035 2 N pz 124 -1.231636 2 N pz
107 -1.123583 1 V gxxxz 132 -1.001112 2 N pz
38 0.935593 1 V dxz 32 0.889351 1 V dxz
20 -0.616447 1 V pz 136 0.509857 2 N pz
127 -0.482014 2 N py 112 -0.419254 1 V gxyyz
Vector 112 Occ=0.000000D+00 E= 4.121908D+00
MO Center= 5.8D-01, 3.6D-05, -1.2D-04, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.986878 1 V s 5 -3.656751 1 V s
105 2.052516 1 V gxxxx 133 -1.891028 2 N s
126 1.768211 2 N px 70 1.403587 1 V fxxx
18 1.285887 1 V px 6 1.184052 1 V s
93 1.161687 1 V gxxyy 21 -1.147876 1 V px
Vector 113 Occ=0.000000D+00 E= 4.596350D+00
MO Center= -3.9D-01, 3.7D-04, -1.3D-03, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.176987 1 V fxyz 63 1.739793 1 V fxyy
65 -1.730983 1 V fxzz 74 -0.991180 1 V fxyz
75 0.793615 1 V fxzz 73 -0.786593 1 V fxyy
84 0.382803 1 V fxyz 85 -0.333366 1 V fxzz
83 0.277162 1 V fxyy 141 0.139095 2 N dyz
Vector 114 Occ=0.000000D+00 E= 4.597152D+00
MO Center= -3.8D-01, -5.0D-04, 2.0D-03, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.464790 1 V fxyz 74 -1.577033 1 V fxyz
63 -1.086208 1 V fxyy 65 1.086852 1 V fxzz
84 0.612933 1 V fxyz 73 0.494655 1 V fxyy
75 -0.494413 1 V fxzz 141 0.240765 2 N dyz
83 -0.194450 1 V fxyy 85 0.190125 1 V fxzz
Vector 115 Occ=0.000000D+00 E= 4.633166D+00
MO Center= 1.4D+00, -2.8D-04, 9.4D-04, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.571166 2 N dyz 94 1.077218 1 V gxxyz
147 -0.797945 2 N dyz 140 -0.541414 2 N dyy
142 0.541482 2 N dzz 64 -0.490502 1 V fxyz
93 -0.370973 1 V gxxyy 95 0.371643 1 V gxxzz
146 0.274924 2 N dyy 148 -0.275033 2 N dzz
Vector 116 Occ=0.000000D+00 E= 4.634445D+00
MO Center= -2.3D-01, -1.5D-03, -3.2D-03, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.277823 1 V fxxy 71 -1.083867 1 V fxxy
16 0.827994 1 V py 19 -0.755822 1 V py
62 0.755873 1 V fxxz 91 -0.632879 1 V gxxxy
81 0.625460 1 V fxxy 138 -0.624331 2 N dxy
68 -0.559828 1 V fyzz 66 -0.556961 1 V fyyy
Vector 117 Occ=0.000000D+00 E= 4.634874D+00
MO Center= 1.4D+00, 1.7D-03, 2.2D-03, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.077906 2 N dyz 140 0.795079 2 N dyy
142 -0.777034 2 N dzz 94 0.742864 1 V gxxyz
93 0.562459 1 V gxxyy 147 -0.547131 2 N dyz
95 -0.519019 1 V gxxzz 146 -0.415905 2 N dyy
148 0.381983 2 N dzz 64 -0.314384 1 V fxyz
Vector 118 Occ=0.000000D+00 E= 4.644518D+00
MO Center= -3.9D-01, 1.5D-04, -1.9D-04, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.001347 1 V fyzz 67 1.107529 1 V fyyz
78 -0.915156 1 V fyzz 62 0.886309 1 V fxxz
69 -0.656422 1 V fzzz 66 -0.564422 1 V fyyy
77 -0.478880 1 V fyyz 72 -0.411940 1 V fxxz
88 0.333401 1 V fyzz 79 0.320431 1 V fzzz
Vector 119 Occ=0.000000D+00 E= 4.645341D+00
MO Center= -4.2D-01, -7.3D-05, 2.7D-04, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.090840 1 V fyyz 68 -1.424611 1 V fyzz
77 -0.942956 1 V fyyz 69 -0.692553 1 V fzzz
78 0.657859 1 V fyzz 66 0.491152 1 V fyyy
87 0.346675 1 V fyyz 79 0.318220 1 V fzzz
88 -0.222552 1 V fyzz 76 -0.210179 1 V fyyy
Vector 120 Occ=0.000000D+00 E= 4.650195D+00
MO Center= -2.5D-01, -2.0D-04, 7.0D-04, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.093673 1 V fxxz 67 -1.073250 1 V fyyz
72 -0.995289 1 V fxxz 17 0.725719 1 V pz
61 -0.676396 1 V fxxy 68 -0.645181 1 V fyzz
20 -0.639871 1 V pz 139 -0.602100 2 N dxz
92 -0.587944 1 V gxxxz 82 0.578491 1 V fxxz
Vector 121 Occ=0.000000D+00 E= 4.838319D+00
MO Center= 1.3D+00, -2.5D-05, 8.4D-05, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 3.577806 1 V py 16 -3.080144 1 V py
138 -1.833804 2 N dxy 144 1.506486 2 N dxy
37 1.437807 1 V dxy 31 1.285428 1 V dxy
20 1.115701 1 V pz 17 -0.960370 1 V pz
61 -0.859620 1 V fxxy 111 -0.846654 1 V gxyyy
Vector 122 Occ=0.000000D+00 E= 4.845783D+00
MO Center= 1.3D+00, -5.5D-05, 2.0D-04, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 3.576648 1 V pz 17 -3.080164 1 V pz
139 -1.825474 2 N dxz 145 1.502011 2 N dxz
38 1.435297 1 V dxz 32 1.283606 1 V dxz
19 -1.115676 1 V py 16 0.960952 1 V py
62 -0.890270 1 V fxxz 112 -0.843539 1 V gxyyz
Vector 123 Occ=0.000000D+00 E= 4.903184D+00
MO Center= -4.1D-01, 3.7D-04, -1.3D-03, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.036661 1 V gxyyz 112 -2.815547 1 V gxyyz
99 -2.304189 1 V gxzzz 114 0.921730 1 V gxzzz
98 -0.664617 1 V gxyzz 4 0.289570 1 V s
96 0.277851 1 V gxyyy 113 0.261701 1 V gxyzz
102 -0.259778 1 V gyyzz 5 -0.256094 1 V s
Vector 124 Occ=0.000000D+00 E= 4.903229D+00
MO Center= -4.1D-01, 2.8D-04, -1.3D-03, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 6.968300 1 V gxyzz 113 -2.786661 1 V gxyzz
96 -2.372229 1 V gxyyy 111 0.950868 1 V gxyyy
97 0.723532 1 V gxyyz 4 0.474263 1 V s
5 -0.401044 1 V s 112 -0.286749 1 V gxyyz
101 0.233896 1 V gyyyz 99 -0.218231 1 V gxzzz
Vector 125 Occ=0.000000D+00 E= 4.930815D+00
MO Center= -3.8D-01, 4.4D-04, -1.5D-03, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.623601 1 V gyzzz 94 -2.357878 1 V gxxyz
95 2.225492 1 V gxxzz 93 -2.095625 1 V gxxyy
102 1.886004 1 V gyyzz 101 -1.841622 1 V gyyyz
4 1.689097 1 V s 5 -1.651614 1 V s
108 1.502105 1 V gxxyy 118 -1.094543 1 V gyzzz
Vector 126 Occ=0.000000D+00 E= 4.931113D+00
MO Center= -4.0D-01, 3.7D-04, -1.1D-03, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 4.039479 1 V gyyzz 94 3.158444 1 V gxxyz
103 -1.772071 1 V gyzzz 117 -1.462834 1 V gyyzz
109 -1.353816 1 V gxxyz 95 0.847722 1 V gxxzz
118 0.773759 1 V gyzzz 104 -0.761313 1 V gzzzz
93 -0.734941 1 V gxxyy 4 0.728568 1 V s
Vector 127 Occ=0.000000D+00 E= 4.932792D+00
MO Center= -3.6D-01, -2.2D-04, 1.1D-03, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.459041 1 V gxxyz 101 -2.660497 1 V gyyyz
5 2.321703 1 V s 95 -2.248108 1 V gxxzz
4 -2.194402 1 V s 93 2.070417 1 V gxxyy
108 -1.719816 1 V gxxyy 103 1.508410 1 V gyzzz
109 -1.494454 1 V gxxyz 48 1.123381 1 V dxx
Vector 128 Occ=0.000000D+00 E= 4.933488D+00
MO Center= -3.5D-01, -6.0D-04, 1.9D-03, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 5.291080 1 V gxxyz 102 -2.335227 1 V gyyzz
109 -2.282673 1 V gxxyz 93 -1.987787 1 V gxxyy
95 1.923593 1 V gxxzz 101 -1.241281 1 V gyyyz
110 -0.948596 1 V gxxzz 117 0.836655 1 V gyyzz
108 0.739429 1 V gxxyy 100 0.685587 1 V gyyyy
Vector 129 Occ=0.000000D+00 E= 4.957378D+00
MO Center= 4.8D-01, -7.6D-05, 1.4D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 25.101190 1 V s 5 -24.952629 1 V s
48 -11.475783 1 V dxx 51 -9.972409 1 V dyy
53 -9.972153 1 V dzz 6 8.417400 1 V s
110 7.438246 1 V gxxzz 7 7.216714 1 V s
108 7.069997 1 V gxxyy 129 5.188401 2 N s
Vector 130 Occ=0.000000D+00 E= 5.024742D+00
MO Center= -3.6D-01, 7.6D-05, -3.9D-04, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 3.508105 1 V gxxxy 98 -2.560376 1 V gxyzz
96 -2.423537 1 V gxyyy 19 -1.918197 1 V py
113 1.771747 1 V gxyzz 111 1.717541 1 V gxyyy
106 -1.695333 1 V gxxxy 16 1.611675 1 V py
92 1.150312 1 V gxxxz 99 -0.851417 1 V gxzzz
Vector 131 Occ=0.000000D+00 E= 5.038191D+00
MO Center= -3.6D-01, -1.8D-04, 6.8D-04, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 3.508372 1 V gxxxz 99 -2.477195 1 V gxzzz
97 -2.404796 1 V gxyyz 20 -1.908574 1 V pz
114 1.733776 1 V gxzzz 112 1.704636 1 V gxyyz
107 -1.694553 1 V gxxxz 17 1.607444 1 V pz
91 -1.150392 1 V gxxxy 98 0.881500 1 V gxyzz
Vector 132 Occ=0.000000D+00 E= 5.112801D+00
MO Center= -2.6D-01, 1.0D-04, -4.0D-04, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 24.205935 1 V s 5 -21.552450 1 V s
51 -8.494501 1 V dyy 53 -8.495318 1 V dzz
48 -8.017499 1 V dxx 6 6.948755 1 V s
95 5.881671 1 V gxxzz 93 5.666785 1 V gxxyy
7 5.615154 1 V s 117 5.440131 1 V gyyzz
Vector 133 Occ=0.000000D+00 E= 5.180092D+00
MO Center= 2.3D-01, 7.6D-08, 4.6D-05, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 39.379022 1 V s 5 -35.085087 1 V s
51 -13.403079 1 V dyy 53 -13.403700 1 V dzz
48 -11.851377 1 V dxx 6 10.799222 1 V s
7 8.548687 1 V s 117 7.753203 1 V gyyzz
108 7.037198 1 V gxxyy 110 7.030913 1 V gxxzz
Vector 134 Occ=0.000000D+00 E= 5.371867D+00
MO Center= 4.4D-01, 4.9D-06, -1.8D-05, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 3.021655 2 N s 18 -2.210315 1 V px
105 -1.671683 1 V gxxxx 70 -1.528691 1 V fxxx
108 1.505729 1 V gxxyy 110 1.512704 1 V gxxzz
126 -1.462069 2 N px 129 -1.354223 2 N s
83 1.325899 1 V fxyy 85 1.322458 1 V fxzz
Vector 135 Occ=0.000000D+00 E= 8.695713D+00
MO Center= -3.9D-01, 9.2D-05, -3.8D-04, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 7.285738 1 V px 70 -4.624191 1 V fxxx
73 -4.488367 1 V fxyy 75 -4.487584 1 V fxzz
21 3.124228 1 V px 18 3.104848 1 V px
63 -2.813669 1 V fxyy 65 -2.814664 1 V fxzz
60 -2.758390 1 V fxxx 133 2.525772 2 N s
Vector 136 Occ=0.000000D+00 E= 8.712938D+00
MO Center= -4.2D-01, 1.9D-05, 4.9D-05, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 20.954649 1 V py 19 -12.158631 1 V py
13 7.601523 1 V py 17 6.661724 1 V pz
71 -4.254614 1 V fxxy 76 -4.262174 1 V fyyy
78 -4.261699 1 V fyzz 20 -3.865391 1 V pz
81 -3.285868 1 V fxxy 86 -3.299041 1 V fyyy
Vector 137 Occ=0.000000D+00 E= 8.719977D+00
MO Center= -4.2D-01, -1.1D-04, 3.4D-04, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 20.906725 1 V pz 20 -12.134245 1 V pz
14 7.582151 1 V pz 16 -6.654487 1 V py
72 -4.243434 1 V fxxz 77 -4.251343 1 V fyyz
79 -4.251023 1 V fzzz 19 3.862235 1 V py
82 -3.276950 1 V fxxz 87 -3.289969 1 V fyyz
Vector 138 Occ=0.000000D+00 E= 1.004735D+01
MO Center= -4.2D-01, 4.6D-04, -1.5D-03, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 8.303956 1 V dyz 33 6.462109 1 V dyy
35 -6.418716 1 V dzz 94 -5.575965 1 V gxxyz
101 -5.573792 1 V gyyyz 103 -5.575141 1 V gyzzz
46 -5.526433 1 V dyz 93 -4.335764 1 V gxxyy
95 4.313544 1 V gxxzz 100 -4.327315 1 V gyyyy
Vector 139 Occ=0.000000D+00 E= 1.004931D+01
MO Center= -4.2D-01, -5.4D-04, 1.9D-03, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 12.567614 1 V dyz 94 -8.439541 1 V gxxyz
101 -8.436723 1 V gyyyz 103 -8.437348 1 V gyzzz
46 -8.364432 1 V dyz 109 -6.189450 1 V gxxyz
116 -6.196612 1 V gyyyz 118 -6.196467 1 V gyzzz
31 4.899320 1 V dxy 33 -4.068618 1 V dyy
Vector 140 Occ=0.000000D+00 E= 1.005630D+01
MO Center= -4.2D-01, 4.5D-04, -2.0D-03, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 14.400311 1 V dxy 96 -9.611520 1 V gxyyy
98 -9.613164 1 V gxyzz 91 -9.559561 1 V gxxxy
43 -9.475630 1 V dxy 106 -7.229461 1 V gxxxy
111 -7.081036 1 V gxyyy 113 -7.080221 1 V gxyzz
32 4.718189 1 V dxz 34 -4.339340 1 V dyz
Vector 141 Occ=0.000000D+00 E= 1.006761D+01
MO Center= -4.2D-01, -3.3D-04, 1.5D-03, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 14.737397 1 V dxz 97 -9.837196 1 V gxyyz
99 -9.838911 1 V gxzzz 92 -9.784945 1 V gxxxz
44 -9.699077 1 V dxz 107 -7.397373 1 V gxxxz
112 -7.246525 1 V gxyyz 114 -7.245923 1 V gxzzz
31 -4.835252 1 V dxy 96 3.227349 1 V gxyyy
Vector 142 Occ=0.000000D+00 E= 1.022590D+01
MO Center= -4.3D-01, 4.8D-07, -1.1D-05, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 10.509741 1 V dxx 102 6.400253 1 V gyyzz
90 -6.216264 1 V gxxxx 42 -6.067664 1 V dxx
105 -5.126477 1 V gxxxx 117 5.014057 1 V gyyzz
33 -4.894594 1 V dyy 35 -4.893432 1 V dzz
100 3.200281 1 V gyyyy 104 3.199958 1 V gzzzz
Vector 143 Occ=0.000000D+00 E= 1.189559D+01
MO Center= -4.1D-01, 6.2D-06, -2.8D-05, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 27.094577 1 V s 5 -21.232095 1 V s
4 19.057046 1 V s 30 15.167913 1 V dxx
33 15.019327 1 V dyy 35 15.040991 1 V dzz
36 10.084363 1 V dxx 39 9.818064 1 V dyy
41 9.820191 1 V dzz 102 -8.524997 1 V gyyzz
Vector 144 Occ=0.000000D+00 E= 1.254367D+01
MO Center= 1.5D+00, -3.4D-08, 6.5D-08, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.869612 2 N s 129 6.896700 2 N s
137 -3.214519 2 N dxx 140 -3.207155 2 N dyy
142 -3.207225 2 N dzz 146 -2.555446 2 N dyy
148 -2.555469 2 N dzz 143 -2.452382 2 N dxx
30 -1.916493 1 V dxx 121 -1.850495 2 N s
Vector 145 Occ=0.000000D+00 E= 4.944501D+01
MO Center= 1.5D+00, -3.2D-08, 1.0D-07, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 7.278026 2 N s 125 5.090133 2 N s
6 5.051757 1 V s 121 -4.329335 2 N s
4 3.740380 1 V s 33 3.381611 1 V dyy
35 3.381625 1 V dzz 3 -2.779765 1 V s
2 -2.652768 1 V s 120 2.600037 2 N s
Vector 146 Occ=0.000000D+00 E= 5.071521D+01
MO Center= -3.9D-01, 2.8D-08, -1.3D-07, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 44.775449 1 V s 4 40.829327 1 V s
30 28.788232 1 V dxx 33 28.381954 1 V dyy
35 28.382132 1 V dzz 2 -22.160234 1 V s
3 -22.196829 1 V s 5 -14.786879 1 V s
93 -10.915875 1 V gxxyy 95 -10.916063 1 V gxxzz
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 5 4 6 7 10 9 8
overlap 1.000 1.000 0.957 0.957 1.000 1.000 1.000 0.997 0.999 0.996
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 14 12 13 18 17 15 20 16 19
overlap 0.999 0.899 0.949 0.836 0.972 0.818 0.954 0.789 0.848 0.958
alpha 21 22 23 24 25 26 27 28 29 30
beta 22 21 23 24 25 27 28 26 30 29
overlap 0.964 0.987 0.991 0.996 0.960 0.978 0.941 0.949 0.933 0.976
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 33 35 34 39 38 36 40 37
overlap 0.992 0.987 0.989 0.996 0.998 0.795 0.962 0.842 0.948 0.987
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 44 43 42 45 46 47 49 48 50
overlap 0.992 0.983 0.992 0.995 0.995 0.998 0.988 0.986 0.996 0.976
alpha 51 52 53 54 55 56 57 58 59 60
beta 52 51 53 55 54 56 59 60 58 57
overlap 0.997 0.997 0.996 0.995 0.996 0.997 0.990 0.765 0.767 0.996
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 65 64 68 66 67 69 70
overlap 0.997 0.997 0.999 0.998 0.999 0.997 0.992 0.991 0.997 0.999
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 73 72 76 77 75 74 79 81 82
overlap 0.997 0.999 0.998 0.945 0.973 0.994 0.963 0.917 0.985 0.957
alpha 81 82 83 84 85 86 87 88 89 90
beta 80 78 85 83 84 88 89 86 87 90
overlap 0.969 0.988 0.994 0.997 0.992 0.881 0.883 0.926 0.928 0.987
alpha 91 92 93 94 95 96 97 98 99 100
beta 92 93 91 95 94 96 98 97 99 100
overlap 0.834 0.999 0.834 0.999 0.999 0.999 1.000 1.000 0.833 0.832
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 105 104 103 102 106 107 109 108 111
overlap 0.999 0.985 0.980 0.990 0.990 0.995 0.999 0.999 1.000 1.000
alpha 111 112 113 114 115 116 117 118 119 120
beta 110 112 117 115 119 118 114 113 120 116
overlap 1.000 0.999 0.965 0.963 0.984 0.920 0.954 0.961 0.924 0.985
alpha 121 122 123 124 125 126 127 128 129 130
beta 122 121 126 125 123 124 128 127 129 131
overlap 0.999 0.998 0.879 0.752 0.789 0.789 0.810 0.621 0.918 0.998
alpha 131 132 133 134 135 136 137 138 139 140
beta 130 132 133 134 137 136 135 139 138 141
overlap 0.996 0.994 0.998 1.000 0.993 1.000 0.993 0.919 0.947 0.948
alpha 141 142 143 144 145 146
beta 140 142 143 144 145 146
overlap 0.919 1.000 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 4.0437 (Exact = 3.7500)
center of mass
--------------
x = -0.00131707 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 145.499660143409 0.000000000000
0.000000000000 0.000000000000 145.499660143409
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -16.000000 -13.000000 30.000000
1 1 0 0 -2.061735 -3.129327 -0.828349 1.895941
1 0 1 0 -0.007488 -0.007003 -0.000484 0.000000
1 0 0 1 0.027666 0.027132 0.000534 0.000000
2 2 0 0 -12.164335 -47.566563 -35.807812 71.210040
2 1 1 0 0.020630 0.024758 -0.004129 0.000000
2 1 0 1 -0.081357 -0.086262 0.004906 0.000000
2 0 2 0 -11.691981 -7.190066 -4.501915 0.000000
2 0 1 1 -0.057918 0.262556 -0.320474 0.000000
2 0 0 2 -11.539138 -7.914115 -3.625023 0.000000
Line search:
step= 1.00 grad=-1.6D-02 hess=-1.7D-03 energy= -998.343022 mode=negative
new step= 2.00 predicted energy= -998.363723
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 V 23.0000 -0.35324892 0.00000000 0.00000000
2 N 7.0000 1.44732892 0.00000000 0.00000000
Atomic Mass
-----------
V 50.944000
N 14.003070
Effective nuclear repulsion energy (a.u.) 47.3167752709
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
3.7918812099 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=N1V1 charge=1 mult=4
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
N 6-311++G(2d,2p) 11 29 5s4p2d
V aug-cc-pVTZ 25 119 8s7p5d3f2g
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 29
Alpha electrons : 16
Beta electrons : 13
Charge : 1
Spin multiplicity: 4
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 148
number of shells: 36
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.
--- ---------- --------- --------- ---------
V 1.35 112 15.0 590
N 0.65 49 12.0 434
Grid pruning is: on
Number of quadrature shells: 161
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 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.85381E-06
Largest S eigenvalue : 3.88013E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
2.85D-06 3.88D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=N1V1 charge=1 mult=4
Time after variat. SCF: 9766.6
Time prior to 1st pass: 9766.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249200
Stack Space remaining (MW): 62.26 62257924
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -998.3570945195 -1.05D+03 7.90D-04 3.69D-03 9773.2
1.66D-03 3.84D-03
d= 0,ls=0.0,diis 2 -998.3604136380 -3.32D-03 1.03D-03 2.14D-03 9781.3
4.25D-04 9.46D-04
d= 0,ls=0.0,diis 3 -998.3566116945 3.80D-03 5.32D-04 1.42D-02 9788.9
1.07D-03 1.33D-02
d= 0,ls=0.0,diis 4 -998.3623472641 -5.74D-03 3.54D-04 7.30D-04 9795.8
5.56D-04 3.04D-04
d= 0,ls=0.0,diis 5 -998.3631742514 -8.27D-04 7.07D-04 4.54D-04 9802.6
9.45D-04 1.22D-04
d= 0,ls=0.0,diis 6 -998.3646025386 -1.43D-03 2.03D-03 1.02D-04 9809.4
2.55D-03 1.73D-04
d= 0,ls=0.0,diis 7 -998.3679427024 -3.34D-03 3.13D-04 3.19D-04 9816.1
3.49D-04 6.49D-04
d= 0,ls=0.0,diis 8 -998.3684829641 -5.40D-04 2.22D-03 1.73D-04 9822.2
1.93D-03 4.49D-04
d= 0,ls=0.0,diis 9 -998.3709781699 -2.50D-03 8.07D-04 5.08D-04 9828.9
5.86D-04 6.02D-04
d= 0,ls=0.0,diis 10 -998.3717124807 -7.34D-04 3.01D-03 2.18D-04 9835.7
1.58D-03 4.96D-05
d= 0,ls=0.0,diis 11 -998.3701826381 1.53D-03 1.39D-03 5.53D-03 9842.1
6.61D-04 2.00D-03
d= 0,ls=0.0,diis 12 -998.3721957373 -2.01D-03 3.90D-04 1.93D-04 9848.8
2.18D-04 7.39D-05
d= 0,ls=0.0,diis 13 -998.3722366011 -4.09D-05 1.94D-04 8.33D-05 9855.5
3.74D-05 3.54D-05
d= 0,ls=0.0,diis 14 -998.3722401506 -3.55D-06 3.62D-04 1.22D-04 9861.6
1.04D-04 4.81D-05
d= 0,ls=0.0,diis 15 -998.3722998117 -5.97D-05 2.78D-04 3.45D-05 9868.5
9.86D-05 1.30D-05
d= 0,ls=0.0,diis 16 -998.3723199913 -2.02D-05 6.57D-05 4.07D-07 9875.4
1.68D-05 2.58D-07
d= 0,ls=0.0,diis 17 -998.3723194662 5.25D-07 2.43D-05 2.97D-06 9882.0
8.30D-06 1.20D-06
d= 0,ls=0.0,diis 18 -998.3723205704 -1.10D-06 4.74D-05 8.32D-07 9888.6
1.80D-05 3.22D-07
d= 0,ls=0.0,diis 19 -998.3723213500 -7.80D-07 2.64D-05 6.62D-08 9895.1
4.24D-06 5.17D-08
d= 0,ls=0.0,diis 20 -998.3723215082 -1.58D-07 2.43D-05 6.77D-08 9903.2
6.07D-06 5.19D-08
d= 0,ls=0.0,diis 21 -998.3723216013 -9.31D-08 1.00D-05 4.88D-08 9909.4
3.00D-06 4.45D-08
Total DFT energy = -998.372321601253
One electron energy = -1456.989874187653
Coulomb energy = 463.206501017464
Exchange-Corr. energy = -51.905723701977
Nuclear repulsion energy = 47.316775270913
Numeric. integr. density = 28.999999368686
Total iterative time = 142.8s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.971344D+02
MO Center= -3.5D-01, 2.9D-11, -9.0D-11, r^2= 1.7D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.980996 1 V s 2 -0.201380 1 V s
Vector 2 Occ=1.000000D+00 E=-2.248286D+01
MO Center= -3.5D-01, -1.1D-08, 3.6D-08, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.953938 1 V s 1 0.211518 1 V s
4 -0.153918 1 V s 5 0.154048 1 V s
6 -0.125282 1 V s 3 -0.043978 1 V s
36 -0.043006 1 V dxx 30 -0.041573 1 V dxx
41 -0.038920 1 V dzz 39 -0.038693 1 V dyy
Vector 3 Occ=1.000000D+00 E=-1.899321D+01
MO Center= -3.5D-01, -3.6D-08, 1.0D-07, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.000793 1 V px
Vector 4 Occ=1.000000D+00 E=-1.898367D+01
MO Center= -3.5D-01, 3.9D-08, -1.2D-07, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.951392 1 V pz 10 -0.310208 1 V py
20 0.031255 1 V pz 17 -0.030360 1 V pz
Vector 5 Occ=1.000000D+00 E=-1.897891D+01
MO Center= -3.5D-01, 1.6D-09, 3.3D-09, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.951377 1 V py 11 0.310203 1 V pz
19 0.030892 1 V py 16 -0.030073 1 V py
Vector 6 Occ=1.000000D+00 E=-1.459383D+01
MO Center= 1.4D+00, -6.6D-08, 2.0D-07, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.559032 2 N s 121 0.458361 2 N s
129 0.050213 2 N s
Vector 7 Occ=1.000000D+00 E=-2.911876D+00
MO Center= -3.6D-01, 5.6D-07, -1.9D-06, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.710470 1 V s 4 -0.258440 1 V s
30 0.173382 1 V dxx 35 0.167110 1 V dzz
33 0.164912 1 V dyy 5 -0.138376 1 V s
6 -0.134145 1 V s 36 0.067503 1 V dxx
39 0.065040 1 V dyy 41 0.065032 1 V dzz
Vector 8 Occ=1.000000D+00 E=-1.951780D+00
MO Center= -3.6D-01, 3.1D-07, -1.2D-06, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.958230 1 V pz 13 -0.312338 1 V py
17 -0.128854 1 V pz 20 0.110639 1 V pz
16 0.041998 1 V py 19 -0.036061 1 V py
Vector 9 Occ=1.000000D+00 E=-1.949562D+00
MO Center= -3.4D-01, 4.3D-07, -1.3D-06, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.005573 1 V px 18 0.026057 1 V px
125 0.025852 2 N s
Vector 10 Occ=1.000000D+00 E=-1.946864D+00
MO Center= -3.6D-01, 3.6D-07, -9.9D-07, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.958950 1 V py 14 0.312573 1 V pz
16 -0.135035 1 V py 19 0.116670 1 V py
17 -0.044018 1 V pz 20 0.038031 1 V pz
Vector 11 Occ=1.000000D+00 E=-9.445345D-01
MO Center= 1.3D+00, -1.9D-05, 5.7D-05, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.594322 2 N s 129 0.327015 2 N s
121 -0.194279 2 N s 30 0.131175 1 V dxx
12 -0.125726 1 V px 120 -0.126064 2 N s
3 -0.077779 1 V s 35 -0.069846 1 V dzz
33 -0.069159 1 V dyy 5 0.060529 1 V s
Vector 12 Occ=1.000000D+00 E=-5.476492D-01
MO Center= 1.0D+00, -2.1D-04, 6.5D-04, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.665925 1 V dxz 128 0.363550 2 N pz
132 0.308089 2 N pz 124 0.242783 2 N pz
31 -0.217121 1 V dxy 20 0.130401 1 V pz
127 -0.118542 2 N py 131 -0.100458 2 N py
123 -0.079164 2 N py 50 0.057980 1 V dxz
Vector 13 Occ=1.000000D+00 E=-5.278040D-01
MO Center= 7.4D-01, 2.6D-04, -8.0D-04, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.598685 1 V dxx 35 -0.397295 1 V dzz
126 -0.304618 2 N px 122 -0.215521 2 N px
130 -0.210137 2 N px 129 -0.187826 2 N s
34 0.176719 1 V dyz 33 -0.155175 1 V dyy
125 -0.150406 2 N s 133 -0.117879 2 N s
Vector 14 Occ=1.000000D+00 E=-5.088259D-01
MO Center= 4.2D-01, 1.7D-05, -3.7D-05, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.120605 1 V dxy 32 0.365408 1 V dxz
127 0.248037 2 N py 131 0.216546 2 N py
123 0.168332 2 N py 19 0.082195 1 V py
49 0.081613 1 V dxy 128 0.080871 2 N pz
106 0.072343 1 V gxxxy 132 0.070603 2 N pz
Vector 15 Occ=1.000000D+00 E=-4.854484D-01
MO Center= -3.6D-01, -8.8D-06, 4.3D-05, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.318243 1 V dyz 33 -0.481049 1 V dyy
35 0.481212 1 V dzz 52 0.071626 1 V dyz
109 0.052806 1 V gxxyz 118 0.047844 1 V gyzzz
116 0.045064 1 V gyyyz 46 0.039601 1 V dyz
40 -0.027618 1 V dyz 51 -0.026134 1 V dyy
Vector 16 Occ=1.000000D+00 E=-4.827179D-01
MO Center= -2.7D-01, -4.1D-05, 1.1D-04, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.932442 1 V dyz 35 -0.649829 1 V dzz
33 0.627541 1 V dyy 126 0.089514 2 N px
130 0.074573 2 N px 122 0.063561 2 N px
4 -0.057244 1 V s 52 0.051394 1 V dyz
53 -0.044261 1 V dzz 3 0.041612 1 V s
Vector 17 Occ=0.000000D+00 E=-3.626432D-01
MO Center= -2.5D-01, -6.8D-05, 2.0D-04, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.458734 1 V s 30 -0.429615 1 V dxx
33 0.430744 1 V dyy 35 0.217956 1 V dzz
3 -0.163238 1 V s 34 0.155316 1 V dyz
130 -0.139052 2 N px 126 -0.123956 2 N px
6 -0.097656 1 V s 122 -0.087969 2 N px
Vector 18 Occ=0.000000D+00 E=-3.415094D-01
MO Center= -1.4D-01, 2.5D-05, -9.2D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.407273 1 V dxz 31 -0.458740 1 V dxy
132 -0.211460 2 N pz 128 -0.204662 2 N pz
20 -0.142940 1 V pz 124 -0.137507 2 N pz
50 0.119771 1 V dxz 131 0.068908 2 N py
127 0.066693 2 N py 136 -0.056394 2 N pz
Vector 19 Occ=0.000000D+00 E=-3.334867D-01
MO Center= 4.0D-01, 5.4D-06, -6.2D-06, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.065086 1 V dxy 32 0.347101 1 V dxz
131 -0.294497 2 N py 127 -0.285328 2 N py
123 -0.194311 2 N py 19 -0.183312 1 V py
132 -0.096000 2 N pz 128 -0.093011 2 N pz
135 -0.074989 2 N py 49 0.069630 1 V dxy
Vector 20 Occ=0.000000D+00 E=-2.904649D-01
MO Center= -7.8D-01, 4.8D-05, -1.4D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.524317 1 V dxx 4 0.300820 1 V s
18 -0.302268 1 V px 15 -0.261363 1 V px
126 0.217004 2 N px 130 0.214732 2 N px
33 -0.209616 1 V dyy 7 0.153625 1 V s
35 -0.153107 1 V dzz 122 0.152157 2 N px
Vector 21 Occ=0.000000D+00 E=-1.968119D-01
MO Center= -4.7D-01, -4.9D-05, 1.6D-04, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.489692 1 V pz 20 -0.644409 1 V pz
16 -0.485581 1 V py 26 0.327946 1 V pz
32 0.313993 1 V dxz 19 0.209991 1 V py
132 -0.160397 2 N pz 128 -0.145054 2 N pz
25 -0.106953 1 V py 31 -0.102392 1 V dxy
Vector 22 Occ=0.000000D+00 E=-1.848229D-01
MO Center= -4.9D-01, -6.9D-06, 1.5D-05, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.579846 1 V py 19 -0.772856 1 V py
17 0.515370 1 V pz 25 0.356177 1 V py
31 0.318352 1 V dxy 20 -0.252177 1 V pz
131 -0.197716 2 N py 127 -0.162807 2 N py
135 -0.118982 2 N py 26 0.116125 1 V pz
Vector 23 Occ=0.000000D+00 E=-1.257913D-01
MO Center= 5.9D-01, 1.7D-05, 3.8D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.605501 1 V px 7 0.418605 1 V s
129 -0.295396 2 N s 30 0.272294 1 V dxx
8 0.180311 1 V s 125 -0.172959 2 N s
33 -0.156599 1 V dyy 27 0.148798 1 V px
35 -0.144677 1 V dzz 48 -0.113078 1 V dxx
Vector 24 Occ=0.000000D+00 E=-1.007901D-01
MO Center= -2.7D+00, 2.1D-04, 1.1D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.007052 1 V s 4 -0.548914 1 V s
27 -0.339163 1 V px 24 -0.263511 1 V px
15 0.173310 1 V px 18 0.158027 1 V px
30 -0.153464 1 V dxx 48 0.140541 1 V dxx
6 0.127855 1 V s 5 0.123550 1 V s
Vector 25 Occ=0.000000D+00 E=-7.865655D-02
MO Center= -3.6D-01, -3.8D-04, 8.6D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.044569 1 V dyz 52 0.478871 1 V dyz
57 -0.380642 1 V dyy 59 0.379627 1 V dzz
34 -0.180205 1 V dyz 51 -0.174296 1 V dyy
53 0.174279 1 V dzz 40 0.094583 1 V dyz
33 0.065549 1 V dyy 35 -0.065625 1 V dzz
Vector 26 Occ=0.000000D+00 E=-7.828837D-02
MO Center= -3.4D-01, -6.0D-04, 5.0D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.760445 1 V dyz 59 -0.560924 1 V dzz
57 0.483862 1 V dyy 52 0.344080 1 V dyz
53 -0.259739 1 V dzz 51 0.213080 1 V dyy
34 -0.130571 1 V dyz 8 0.111648 1 V s
33 -0.090192 1 V dyy 35 0.089234 1 V dzz
Vector 27 Occ=0.000000D+00 E=-7.443965D-02
MO Center= 1.1D+00, 2.8D-04, -6.2D-04, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.852042 1 V pz 56 0.611594 1 V dxz
17 -0.421056 1 V pz 28 -0.270423 1 V py
50 0.271669 1 V dxz 55 -0.194344 1 V dxy
16 0.140746 1 V py 32 -0.132904 1 V dxz
49 -0.086300 1 V dxy 82 -0.067338 1 V fxxz
Vector 28 Occ=0.000000D+00 E=-7.353008D-02
MO Center= 1.1D+00, 6.3D-04, -7.0D-04, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.858189 1 V py 55 0.638675 1 V dxy
49 0.300243 1 V dxy 29 0.273335 1 V pz
16 -0.248847 1 V py 56 0.202905 1 V dxz
31 -0.126305 1 V dxy 19 -0.102656 1 V py
50 0.095429 1 V dxz 81 -0.093259 1 V fxxy
Vector 29 Occ=0.000000D+00 E=-7.109875D-02
MO Center= -1.9D+00, -3.8D-04, 1.2D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.282840 1 V dxz 17 1.048707 1 V pz
20 -0.636080 1 V pz 29 -0.574587 1 V pz
50 0.476471 1 V dxz 55 -0.416990 1 V dxy
16 -0.342353 1 V py 26 0.215641 1 V pz
136 -0.212614 2 N pz 19 0.207779 1 V py
Vector 30 Occ=0.000000D+00 E=-6.826915D-02
MO Center= -2.0D+00, -1.6D-03, -6.0D-04, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.310039 1 V dxy 16 1.003858 1 V py
28 -0.624444 1 V py 19 -0.607072 1 V py
49 0.472025 1 V dxy 56 0.426260 1 V dxz
17 0.325057 1 V pz 25 0.318409 1 V py
135 -0.270663 2 N py 29 -0.203068 1 V pz
Vector 31 Occ=0.000000D+00 E=-6.463749D-02
MO Center= 1.3D+00, 1.5D-03, -8.1D-04, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.802792 1 V dxx 57 -0.573137 1 V dyy
8 0.518704 1 V s 59 -0.485585 1 V dzz
27 0.401011 1 V px 133 -0.318432 2 N s
48 0.274517 1 V dxx 24 0.209082 1 V px
129 -0.171160 2 N s 134 -0.170853 2 N px
Vector 32 Occ=0.000000D+00 E=-4.656559D-02
MO Center= 1.2D+00, 2.0D-04, 2.7D-04, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 4.134529 1 V s 7 -1.881079 1 V s
54 -1.491592 1 V dxx 24 -1.172008 1 V px
27 1.100372 1 V px 57 -0.732481 1 V dyy
59 -0.693370 1 V dzz 133 0.538035 2 N s
53 -0.344319 1 V dzz 51 -0.329375 1 V dyy
Vector 33 Occ=0.000000D+00 E=-3.703441D-02
MO Center= -3.6D+00, 6.5D-05, -4.2D-04, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 7.769237 1 V s 57 -2.399697 1 V dyy
59 -2.403873 1 V dzz 54 -2.177940 1 V dxx
133 -1.596888 2 N s 7 -1.550625 1 V s
24 1.556948 1 V px 4 1.105369 1 V s
27 -1.042302 1 V px 51 -0.748617 1 V dyy
Vector 34 Occ=0.000000D+00 E=-9.306237D-04
MO Center= -1.3D-01, -3.5D-05, 4.9D-05, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 21.169039 1 V pz 20 -16.513502 1 V pz
16 -6.748931 1 V py 19 5.264431 1 V py
26 -3.075372 1 V pz 87 -1.775650 1 V fyyz
89 -1.768859 1 V fzzz 82 -1.758527 1 V fxxz
29 1.574164 1 V pz 23 -1.038314 1 V pz
Vector 35 Occ=0.000000D+00 E= 1.185871D-03
MO Center= -1.1D-01, -1.5D-05, 9.1D-05, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 21.646317 1 V py 19 -16.917447 1 V py
17 6.913507 1 V pz 20 -5.403441 1 V pz
25 -3.095039 1 V py 86 -1.808470 1 V fyyy
88 -1.801133 1 V fyzz 81 -1.784081 1 V fxxy
28 1.557300 1 V py 22 -1.060725 1 V py
Vector 36 Occ=0.000000D+00 E= 1.899351D-02
MO Center= -2.5D-01, 1.0D-04, 7.2D-05, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.446086 1 V dyz 58 -1.159195 1 V dyz
59 1.019908 1 V dzz 53 -0.988891 1 V dzz
133 -0.940231 2 N s 8 -0.864433 1 V s
24 0.862891 1 V px 51 0.621916 1 V dyy
34 -0.615778 1 V dyz 48 0.597668 1 V dxx
Vector 37 Occ=0.000000D+00 E= 1.902431D-02
MO Center= -3.5D-01, 5.9D-05, -6.9D-05, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.709328 1 V dyz 58 -1.368021 1 V dyz
53 0.769600 1 V dzz 51 -0.735372 1 V dyy
34 -0.729962 1 V dyz 59 -0.637487 1 V dzz
57 0.567352 1 V dyy 40 -0.392490 1 V dyz
35 -0.338492 1 V dzz 33 0.303839 1 V dyy
Vector 38 Occ=0.000000D+00 E= 2.492158D-02
MO Center= 3.7D-01, -5.6D-05, 1.4D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.887832 2 N s 24 -2.558504 1 V px
8 2.355892 1 V s 48 -1.979171 1 V dxx
57 -1.289710 1 V dyy 4 -1.152206 1 V s
27 0.905549 1 V px 51 0.877300 1 V dyy
59 -0.847417 1 V dzz 7 -0.757567 1 V s
Vector 39 Occ=0.000000D+00 E= 3.210727D-02
MO Center= -4.1D-01, 5.0D-05, -1.5D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.397189 1 V pz 20 -3.463931 1 V pz
50 2.829898 1 V dxz 56 -1.407975 1 V dxz
16 -1.397746 1 V py 32 -1.112044 1 V dxz
19 1.100885 1 V py 49 -0.905911 1 V dxy
38 -0.734201 1 V dxz 136 -0.677129 2 N pz
Vector 40 Occ=0.000000D+00 E= 3.258296D-02
MO Center= -3.3D-01, 5.4D-05, -2.4D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 6.085556 1 V py 19 -4.839068 1 V py
49 2.947516 1 V dxy 17 1.959706 1 V pz
20 -1.558434 1 V pz 55 -1.282252 1 V dxy
31 -1.125024 1 V dxy 50 0.944804 1 V dxz
135 -0.929969 2 N py 37 -0.779856 1 V dxy
Vector 41 Occ=0.000000D+00 E= 3.787520D-02
MO Center= 1.1D-01, -4.8D-05, -3.1D-05, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 9.625087 1 V s 7 5.708411 1 V s
57 -4.266908 1 V dyy 59 -4.240967 1 V dzz
54 -4.100478 1 V dxx 133 -2.494124 2 N s
129 -1.915242 2 N s 53 -1.865161 1 V dzz
51 -1.829558 1 V dyy 4 -1.109593 1 V s
Vector 42 Occ=0.000000D+00 E= 5.418403D-02
MO Center= 1.2D+00, -9.5D-04, 2.9D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.486595 1 V pz 20 -3.775386 1 V pz
136 -2.721844 2 N pz 26 1.592009 1 V pz
50 1.515838 1 V dxz 16 -1.461706 1 V py
19 1.230016 1 V py 56 1.078432 1 V dxz
135 0.887255 2 N py 25 -0.518945 1 V py
Vector 43 Occ=0.000000D+00 E= 5.895354D-02
MO Center= 9.2D-01, 5.6D-04, -2.8D-03, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 7.276169 1 V s 7 5.184977 1 V s
54 -4.033552 1 V dxx 133 -3.968855 2 N s
134 3.264312 2 N px 57 -3.180780 1 V dyy
59 -3.194275 1 V dzz 4 2.729754 1 V s
51 -1.993975 1 V dyy 53 -1.972278 1 V dzz
Vector 44 Occ=0.000000D+00 E= 6.161562D-02
MO Center= 1.2D+00, 3.3D-04, 1.1D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.669928 1 V py 19 -3.129974 1 V py
135 -2.668662 2 N py 25 1.598045 1 V py
49 1.229755 1 V dxy 17 1.197369 1 V pz
55 1.176784 1 V dxy 20 -1.021170 1 V pz
136 -0.869994 2 N pz 26 0.520978 1 V pz
Vector 45 Occ=0.000000D+00 E= 8.419256D-02
MO Center= 2.6D-02, 4.5D-05, -9.9D-05, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 7.023294 2 N s 7 -4.591766 1 V s
24 -3.661832 1 V px 129 -2.518289 2 N s
8 -1.870499 1 V s 59 1.588282 1 V dzz
57 1.576500 1 V dyy 27 0.835615 1 V px
18 -0.738361 1 V px 15 0.665909 1 V px
Vector 46 Occ=0.000000D+00 E= 1.737045D-01
MO Center= -3.0D-01, -3.1D-06, 4.2D-06, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.087806 1 V fxyz 83 -1.125789 1 V fxyy
85 1.125755 1 V fxzz 147 0.074118 2 N dyz
64 0.050724 1 V fxyz 74 -0.038505 1 V fxyz
146 -0.027012 2 N dyy 148 0.027033 2 N dzz
Vector 47 Occ=0.000000D+00 E= 1.740709D-01
MO Center= -3.0D-01, 4.1D-06, -6.2D-06, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.250189 1 V fxyz 85 -1.572600 1 V fxzz
83 1.513347 1 V fxyy 129 -0.226682 2 N s
133 0.140750 2 N s 146 0.064807 2 N dyy
134 -0.063890 2 N px 51 -0.054672 1 V dyy
147 0.054008 2 N dyz 125 0.053557 2 N s
Vector 48 Occ=0.000000D+00 E= 1.940238D-01
MO Center= -3.6D-01, 5.4D-06, -1.7D-05, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 1.980379 1 V fyzz 17 1.693929 1 V pz
20 -1.404500 1 V pz 87 1.240683 1 V fyyz
89 -0.616743 1 V fzzz 86 -0.593787 1 V fyyy
16 -0.553551 1 V py 19 0.459052 1 V py
82 -0.100006 1 V fxxz 23 -0.083354 1 V pz
Vector 49 Occ=0.000000D+00 E= 1.941443D-01
MO Center= -3.6D-01, 7.0D-06, -2.1D-05, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 1.890164 1 V fyyz 88 -1.517244 1 V fyzz
16 1.333229 1 V py 19 -1.097224 1 V py
89 -0.683994 1 V fzzz 17 0.433910 1 V pz
20 -0.357027 1 V pz 86 0.340175 1 V fyyy
49 0.066957 1 V dxy 22 -0.065409 1 V py
Vector 50 Occ=0.000000D+00 E= 2.183453D-01
MO Center= -2.3D-01, 1.3D-03, -4.1D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 18.668933 1 V s 133 -9.901130 2 N s
8 8.283847 1 V s 51 -6.928290 1 V dyy
53 -6.943953 1 V dzz 4 6.409873 1 V s
54 -4.989838 1 V dxx 57 -4.946883 1 V dyy
59 -4.942288 1 V dzz 48 -4.299118 1 V dxx
Vector 51 Occ=0.000000D+00 E= 2.196403D-01
MO Center= -3.7D-01, -1.3D-03, 4.0D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 83.818171 1 V pz 20 -69.923962 1 V pz
16 -27.280026 1 V py 19 22.757942 1 V py
82 -7.730986 1 V fxxz 87 -7.431646 1 V fyyz
89 -7.399290 1 V fzzz 23 -4.207294 1 V pz
26 -3.829367 1 V pz 14 2.926670 1 V pz
Vector 52 Occ=0.000000D+00 E= 2.234778D-01
MO Center= -4.0D-01, 7.2D-05, -1.2D-06, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 84.011545 1 V py 19 -70.066050 1 V py
17 27.342415 1 V pz 20 -22.803690 1 V pz
81 -7.747022 1 V fxxy 86 -7.459991 1 V fyyy
88 -7.436967 1 V fyzz 22 -4.220243 1 V py
25 -3.818853 1 V py 13 2.937752 1 V py
Vector 53 Occ=0.000000D+00 E= 2.425558D-01
MO Center= -1.8D-01, -1.0D-05, -1.0D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 11.319224 1 V s 133 6.562218 2 N s
8 6.110000 1 V s 129 -6.103477 2 N s
51 -4.096016 1 V dyy 53 -4.078185 1 V dzz
48 -3.844209 1 V dxx 57 -3.425543 1 V dyy
59 -3.432975 1 V dzz 54 -3.319709 1 V dxx
Vector 54 Occ=0.000000D+00 E= 2.977602D-01
MO Center= -2.1D-01, 1.3D-05, -4.0D-05, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 13.348749 1 V pz 20 -10.811305 1 V pz
16 -4.352514 1 V py 19 3.525153 1 V py
82 2.597368 1 V fxxz 50 2.304352 1 V dxz
87 -1.821030 1 V fyyz 89 -1.794360 1 V fzzz
136 -1.343155 2 N pz 132 -0.869093 2 N pz
Vector 55 Occ=0.000000D+00 E= 3.023270D-01
MO Center= -2.4D-01, -4.6D-06, 3.8D-06, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.346762 1 V py 19 -10.817386 1 V py
17 4.351547 1 V pz 20 -3.526881 1 V pz
81 2.575868 1 V fxxy 49 2.523228 1 V dxy
86 -1.801053 1 V fyyy 88 -1.768071 1 V fyzz
135 -1.354294 2 N py 131 -0.882347 2 N py
Vector 56 Occ=0.000000D+00 E= 3.133040D-01
MO Center= -1.0D+00, 1.7D-05, -4.8D-05, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 8.013681 2 N s 4 -6.203466 1 V s
48 -4.039040 1 V dxx 5 3.019523 1 V s
129 2.874294 2 N s 18 -2.810151 1 V px
7 2.758006 1 V s 24 -2.760610 1 V px
8 2.545531 1 V s 35 -2.320264 1 V dzz
Vector 57 Occ=0.000000D+00 E= 3.590986D-01
MO Center= -3.5D-01, -1.6D-06, 1.5D-06, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 5.698877 1 V dyz 34 4.486784 1 V dyz
116 -2.342115 1 V gyyyz 118 -2.335766 1 V gyzzz
109 -2.294947 1 V gxxyz 52 -2.183933 1 V dyz
39 -2.072964 1 V dyy 41 2.073291 1 V dzz
33 -1.631971 1 V dyy 35 1.632433 1 V dzz
Vector 58 Occ=0.000000D+00 E= 3.600729D-01
MO Center= -3.5D-01, 6.6D-06, 5.8D-07, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.142417 1 V dyz 34 3.260653 1 V dyz
39 2.923927 1 V dyy 41 -2.769752 1 V dzz
33 2.372858 1 V dyy 35 -2.108872 1 V dzz
116 -1.711254 1 V gyyyz 118 -1.691232 1 V gyzzz
109 -1.667914 1 V gxxyz 52 -1.585556 1 V dyz
Vector 59 Occ=0.000000D+00 E= 3.802388D-01
MO Center= -3.6D-01, -3.6D-05, 1.1D-04, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 7.182197 1 V dxz 32 5.654772 1 V dxz
107 -2.949983 1 V gxxxz 112 -2.932715 1 V gxyyz
114 -2.920031 1 V gxzzz 17 -2.890209 1 V pz
50 -2.761974 1 V dxz 20 2.628737 1 V pz
37 -2.340302 1 V dxy 44 1.867919 1 V dxz
Vector 60 Occ=0.000000D+00 E= 3.844488D-01
MO Center= -3.0D-01, -9.2D-06, 2.4D-05, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 7.179853 1 V dxy 31 5.683397 1 V dxy
16 -3.680887 1 V py 19 3.286976 1 V py
106 -2.923996 1 V gxxxy 111 -2.924335 1 V gxyyy
113 -2.910664 1 V gxyzz 49 -2.575936 1 V dxy
38 2.339521 1 V dxz 43 1.865726 1 V dxy
Vector 61 Occ=0.000000D+00 E= 5.145237D-01
MO Center= 1.4D+00, 3.0D-05, -9.5D-05, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 12.464264 1 V s 7 7.206054 1 V s
5 -6.702790 1 V s 133 -6.615825 2 N s
51 -5.430146 1 V dyy 53 -5.429304 1 V dzz
80 5.144148 1 V fxxx 48 -4.046873 1 V dxx
83 3.471190 1 V fxyy 85 3.409788 1 V fxzz
Vector 62 Occ=0.000000D+00 E= 5.527148D-01
MO Center= 7.5D-01, -7.8D-05, 2.4D-04, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 7.354826 2 N s 133 -5.299677 2 N s
125 -3.146357 2 N s 36 2.693568 1 V dxx
18 2.657672 1 V px 30 2.301733 1 V dxx
85 -2.302810 1 V fxzz 83 -2.275350 1 V fxyy
4 -1.808973 1 V s 51 1.701744 1 V dyy
Vector 63 Occ=0.000000D+00 E= 5.992330D-01
MO Center= -1.1D+00, 5.9D-05, 8.1D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.720973 1 V s 4 13.863160 1 V s
48 -13.176781 1 V dxx 51 -12.157709 1 V dyy
53 -12.153060 1 V dzz 5 -8.004239 1 V s
8 6.925616 1 V s 133 4.752987 2 N s
57 -4.478436 1 V dyy 59 -4.480208 1 V dzz
Vector 64 Occ=0.000000D+00 E= 6.266988D-01
MO Center= -8.7D-02, -5.4D-05, 1.7D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 80.088803 1 V pz 20 -59.610497 1 V pz
16 -26.114772 1 V py 19 19.437366 1 V py
87 -11.697633 1 V fyyz 89 -11.700464 1 V fzzz
82 -11.554095 1 V fxxz 14 4.386955 1 V pz
23 -4.394473 1 V pz 86 3.813980 1 V fyyy
Vector 65 Occ=0.000000D+00 E= 6.325787D-01
MO Center= -2.7D-01, -8.1D-05, -3.8D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 83.001736 1 V py 19 -61.804974 1 V py
17 27.065136 1 V pz 20 -20.153310 1 V pz
81 -12.117543 1 V fxxy 86 -12.108892 1 V fyyy
88 -12.112910 1 V fyzz 13 4.533185 1 V py
22 -4.550835 1 V py 82 -3.951316 1 V fxxz
Vector 66 Occ=0.000000D+00 E= 6.603978D-01
MO Center= 1.3D+00, -3.0D-04, 9.2D-04, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 28.107484 1 V pz 20 -21.629177 1 V pz
16 -9.167804 1 V py 19 7.054741 1 V py
82 -4.615650 1 V fxxz 87 -3.736740 1 V fyyz
89 -3.740526 1 V fzzz 132 2.122238 2 N pz
81 1.505398 1 V fxxy 23 -1.493622 1 V pz
Vector 67 Occ=0.000000D+00 E= 6.905801D-01
MO Center= 1.5D+00, 1.2D-05, 7.4D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.658968 1 V py 19 -12.358575 1 V py
17 5.104136 1 V pz 20 -4.028383 1 V pz
81 -2.744226 1 V fxxy 131 2.136318 2 N py
86 -1.930305 1 V fyyy 88 -1.933717 1 V fyzz
135 -1.389102 2 N py 82 -0.894566 1 V fxxz
Vector 68 Occ=0.000000D+00 E= 6.927660D-01
MO Center= 9.9D-01, 3.6D-04, -1.2D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 9.926887 2 N s 4 -6.783124 1 V s
129 -5.407193 2 N s 7 -5.053602 1 V s
83 -3.762104 1 V fxyy 85 -3.753921 1 V fxzz
5 3.185941 1 V s 36 3.003488 1 V dxx
80 -2.826576 1 V fxxx 51 2.796024 1 V dyy
Vector 69 Occ=0.000000D+00 E= 8.755913D-01
MO Center= 1.0D+00, 6.1D-05, -1.9D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.393030 1 V s 133 -2.592698 2 N s
129 -2.305111 2 N s 5 -1.585804 1 V s
30 1.359066 1 V dxx 36 1.153942 1 V dxx
80 1.080978 1 V fxxx 109 1.037573 1 V gxxyz
18 0.984104 1 V px 84 -0.972404 1 V fxyz
Vector 70 Occ=0.000000D+00 E= 8.759176D-01
MO Center= 1.0D+00, 6.1D-05, -1.9D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -1.433536 1 V gxxyz 84 1.353431 1 V fxyz
147 -1.302140 2 N dyz 74 -0.567048 1 V fxyz
108 0.523038 1 V gxxyy 110 -0.523036 1 V gxxzz
40 0.502043 1 V dyz 83 -0.493814 1 V fxyy
85 0.493811 1 V fxzz 146 0.475095 2 N dyy
Vector 71 Occ=0.000000D+00 E= 9.190321D-01
MO Center= 9.5D-02, 1.5D-05, -4.3D-05, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 18.576516 1 V s 129 -16.066856 2 N s
133 -14.806615 2 N s 5 -8.445703 1 V s
30 8.160012 1 V dxx 18 7.397346 1 V px
36 6.964277 1 V dxx 80 5.251009 1 V fxxx
130 4.964555 2 N px 53 -4.441015 1 V dzz
Vector 72 Occ=0.000000D+00 E= 9.724350D-01
MO Center= 3.4D-01, -4.5D-05, 1.4D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 3.894659 1 V dxz 32 3.744817 1 V dxz
17 2.327805 1 V pz 114 -2.093929 1 V gxzzz
112 -2.070279 1 V gxyyz 107 -1.779256 1 V gxxxz
72 -1.699551 1 V fxxz 82 1.535648 1 V fxxz
37 -1.269892 1 V dxy 89 -1.256614 1 V fzzz
Vector 73 Occ=0.000000D+00 E= 9.920116D-01
MO Center= 3.0D-01, -4.0D-05, 1.2D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.686074 1 V dxy 31 3.546389 1 V dxy
16 2.498250 1 V py 113 -2.043133 1 V gxyzz
111 -2.016405 1 V gxyyy 71 -1.785686 1 V fxxy
106 -1.611224 1 V gxxxy 81 1.488103 1 V fxxy
88 -1.327724 1 V fyzz 86 -1.298374 1 V fyyy
Vector 74 Occ=0.000000D+00 E= 1.086287D+00
MO Center= -3.8D-01, -6.4D-05, 1.9D-04, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.176969 1 V fyzz 77 1.535584 1 V fyyz
88 -1.054026 1 V fyzz 87 -0.842570 1 V fyyz
76 -0.714861 1 V fyyy 79 -0.544848 1 V fzzz
112 -0.397554 1 V gxyyz 86 0.381148 1 V fyyy
38 0.370396 1 V dxz 32 0.367438 1 V dxz
Vector 75 Occ=0.000000D+00 E= 1.086370D+00
MO Center= -3.8D-01, -8.2D-05, 2.5D-04, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.159597 1 V fyyz 78 -1.586066 1 V fyzz
87 -1.105493 1 V fyyz 79 -0.731344 1 V fzzz
88 0.684511 1 V fyzz 76 0.493733 1 V fyyy
37 0.424218 1 V dxy 31 0.419771 1 V dxy
86 -0.347713 1 V fyyy 89 0.329307 1 V fzzz
Vector 76 Occ=0.000000D+00 E= 1.090713D+00
MO Center= -4.7D-01, 1.3D-04, -3.9D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.433706 1 V fxyz 84 -1.533466 1 V fxyz
109 -1.531070 1 V gxxyz 34 1.296128 1 V dyz
40 1.296567 1 V dyz 73 -1.250769 1 V fxyy
75 1.250744 1 V fxzz 116 -0.757430 1 V gyyyz
118 -0.749939 1 V gyzzz 83 0.558553 1 V fxyy
Vector 77 Occ=0.000000D+00 E= 1.091517D+00
MO Center= -4.7D-01, 1.0D-04, -3.2D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 2.501152 1 V fxyz 75 -1.736299 1 V fxzz
73 1.696913 1 V fxyy 84 -1.116178 1 V fxyz
109 -1.108680 1 V gxxyz 34 0.932708 1 V dyz
40 0.932955 1 V dyz 108 -0.808108 1 V gxxyy
83 -0.786768 1 V fxyy 85 0.745357 1 V fxzz
Vector 78 Occ=0.000000D+00 E= 1.139145D+00
MO Center= -2.6D-01, 2.2D-05, -9.4D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 7.622552 1 V dyz 40 7.525458 1 V dyz
109 -5.300692 1 V gxxyz 116 -5.250125 1 V gyyyz
118 -5.272435 1 V gyzzz 33 -2.829694 1 V dyy
35 2.832053 1 V dzz 39 -2.792899 1 V dyy
41 2.796703 1 V dzz 46 2.151614 1 V dyz
Vector 79 Occ=0.000000D+00 E= 1.140057D+00
MO Center= -2.6D-01, 5.1D-05, -1.1D-04, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 5.652560 1 V dyz 40 5.579648 1 V dyz
41 -3.993834 1 V dzz 35 -3.956669 1 V dzz
109 -3.936135 1 V gxxyz 118 -3.936929 1 V gyzzz
116 -3.864681 1 V gyyyz 33 3.653186 1 V dyy
39 3.517825 1 V dyy 108 -2.723798 1 V gxxyy
Vector 80 Occ=0.000000D+00 E= 1.147620D+00
MO Center= -6.2D-01, -7.8D-05, 2.0D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 9.141523 1 V dxy 37 9.098725 1 V dxy
106 -6.581100 1 V gxxxy 111 -5.969273 1 V gxyyy
113 -5.994316 1 V gxyzz 16 -5.146804 1 V py
19 3.965971 1 V py 32 2.981535 1 V dxz
38 2.967576 1 V dxz 43 2.598466 1 V dxy
Vector 81 Occ=0.000000D+00 E= 1.149702D+00
MO Center= -6.3D-01, -4.2D-04, 1.3D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 9.087029 1 V dxz 38 9.026337 1 V dxz
107 -6.546982 1 V gxxxz 112 -5.955769 1 V gxyyz
114 -5.976336 1 V gxzzz 17 -4.771520 1 V pz
20 3.760850 1 V pz 31 -2.963805 1 V dxy
37 -2.944011 1 V dxy 44 2.574225 1 V dxz
Vector 82 Occ=0.000000D+00 E= 1.151375D+00
MO Center= -5.8D-01, 3.7D-04, -1.1D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 4.266890 1 V s 30 3.610086 1 V dxx
105 -3.531633 1 V gxxxx 36 3.497730 1 V dxx
48 -3.081812 1 V dxx 39 -3.054751 1 V dyy
41 -2.620001 1 V dzz 33 -2.549089 1 V dyy
83 2.449047 1 V fxyy 85 2.429019 1 V fxzz
Vector 83 Occ=0.000000D+00 E= 1.356143D+00
MO Center= -1.4D-02, 1.5D-05, -4.6D-05, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -2.973085 1 V gxzzz 113 2.776725 1 V gxyzz
17 2.713508 1 V pz 20 -2.558671 1 V pz
72 -1.594572 1 V fxxz 32 1.246114 1 V dxz
38 1.162479 1 V dxz 112 -1.087092 1 V gxyyz
145 -0.969043 2 N dxz 16 -0.884901 1 V py
Vector 84 Occ=0.000000D+00 E= 1.360017D+00
MO Center= -3.1D-01, 3.8D-05, -1.2D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 5.044468 1 V gxyyz 113 -4.170546 1 V gxyzz
114 -1.868446 1 V gxzzz 111 0.817910 1 V gxyyy
19 -0.475827 1 V py 16 0.453174 1 V py
97 -0.388817 1 V gxyyz 98 0.263353 1 V gxyzz
71 -0.239728 1 V fxxy 31 0.201884 1 V dxy
Vector 85 Occ=0.000000D+00 E= 1.360903D+00
MO Center= -2.8D-01, 5.0D-05, -1.5D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 4.529489 1 V gxyyz 113 4.540916 1 V gxyzz
111 -1.954195 1 V gxyyy 17 -1.072124 1 V pz
20 0.954622 1 V pz 72 0.663176 1 V fxxz
32 -0.518364 1 V dxz 38 -0.480994 1 V dxz
145 0.391435 2 N dxz 98 -0.374273 1 V gxyzz
Vector 86 Occ=0.000000D+00 E= 1.363279D+00
MO Center= -3.5D-01, -8.0D-05, 1.6D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 3.012249 1 V gyyyz 118 -2.928824 1 V gyzzz
117 1.058759 1 V gyyzz 103 0.226995 1 V gyzzz
101 -0.206541 1 V gyyyz 119 -0.188139 1 V gzzzz
115 -0.170651 1 V gyyyy 109 0.144421 1 V gxxyz
102 -0.080862 1 V gyyzz 34 -0.074232 1 V dyz
Vector 87 Occ=0.000000D+00 E= 1.363282D+00
MO Center= -3.5D-01, -2.4D-05, 1.6D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.458493 1 V gyyzz 115 -0.762158 1 V gyyyy
118 0.726146 1 V gyzzz 119 -0.720454 1 V gzzzz
116 -0.691329 1 V gyyyz 102 -0.320337 1 V gyyzz
108 -0.073504 1 V gxxyy 110 0.070725 1 V gxxzz
41 -0.063245 1 V dzz 4 0.061538 1 V s
Vector 88 Occ=0.000000D+00 E= 1.370568D+00
MO Center= 5.4D-02, 5.2D-06, -1.7D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.941275 1 V gxyyy 16 -2.668722 1 V py
19 2.594851 1 V py 113 2.138693 1 V gxyzz
112 1.726880 1 V gxyyz 71 1.595755 1 V fxxy
31 -1.395558 1 V dxy 37 -1.310567 1 V dxy
144 1.038747 2 N dxy 17 -0.870070 1 V pz
Vector 89 Occ=0.000000D+00 E= 1.390791D+00
MO Center= -2.0D-01, 2.7D-05, -6.8D-05, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 18.822419 1 V s 7 18.869714 1 V s
48 -15.522995 1 V dxx 51 -14.336198 1 V dyy
53 -14.336686 1 V dzz 36 -14.159953 1 V dxx
30 -10.334724 1 V dxx 6 -10.135857 1 V s
39 -10.028209 1 V dyy 41 -10.033703 1 V dzz
Vector 90 Occ=0.000000D+00 E= 1.456066D+00
MO Center= -5.5D-01, -1.1D-05, 3.6D-05, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 13.368964 1 V px 80 -10.172516 1 V fxxx
83 -9.622998 1 V fxyy 85 -9.605312 1 V fxzz
15 7.530049 1 V px 12 5.962243 1 V px
73 -4.681148 1 V fxyy 75 -4.681174 1 V fxzz
70 -3.986377 1 V fxxx 4 3.007926 1 V s
Vector 91 Occ=0.000000D+00 E= 1.493625D+00
MO Center= 4.5D-02, -3.3D-05, 1.0D-04, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 19.638683 1 V s 129 -13.738733 2 N s
133 -12.274230 2 N s 30 11.905603 1 V dxx
18 10.083425 1 V px 36 10.083886 1 V dxx
5 -8.473892 1 V s 41 -6.277899 1 V dzz
39 -6.245083 1 V dyy 51 -6.058879 1 V dyy
Vector 92 Occ=0.000000D+00 E= 1.507831D+00
MO Center= -3.6D-01, 4.5D-05, -1.4D-04, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 16.773967 1 V pz 82 -9.937059 1 V fxxz
87 -9.826066 1 V fyyz 89 -9.829811 1 V fzzz
14 5.743079 1 V pz 19 -5.466284 1 V py
72 -4.599188 1 V fxxz 77 -4.563802 1 V fyyz
79 -4.558644 1 V fzzz 17 3.410653 1 V pz
Vector 93 Occ=0.000000D+00 E= 1.510106D+00
MO Center= -5.8D-02, -5.3D-06, 1.6D-05, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.470559 1 V gxxyz 108 -2.002595 1 V gxxyy
110 2.000586 1 V gxxzz 116 -1.220044 1 V gyyyz
118 -1.193732 1 V gyzzz 147 -0.847480 2 N dyz
40 0.511474 1 V dyz 84 0.464729 1 V fxyz
34 0.460809 1 V dyz 115 0.452470 1 V gyyyy
Vector 94 Occ=0.000000D+00 E= 1.511408D+00
MO Center= -5.4D-02, -3.3D-05, 1.0D-04, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -3.916787 1 V gxxyz 4 3.633225 1 V s
108 -3.424814 1 V gxxyy 133 -2.157486 2 N s
30 2.073068 1 V dxx 129 -2.076819 2 N s
110 1.927293 1 V gxxzz 36 1.737753 1 V dxx
5 -1.613328 1 V s 18 1.573183 1 V px
Vector 95 Occ=0.000000D+00 E= 1.514171D+00
MO Center= -3.6D-01, -7.4D-06, 1.8D-06, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 16.864063 1 V py 81 -9.920571 1 V fxxy
86 -9.800749 1 V fyyy 88 -9.804937 1 V fyzz
13 5.733056 1 V py 20 5.495780 1 V pz
71 -4.596533 1 V fxxy 76 -4.559178 1 V fyyy
78 -4.552865 1 V fyzz 16 3.273879 1 V py
Vector 96 Occ=0.000000D+00 E= 1.767894D+00
MO Center= 7.2D-01, -3.8D-06, 1.2D-05, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 14.950905 2 N s 4 -6.370518 1 V s
130 -5.158176 2 N px 80 -4.203977 1 V fxxx
125 -3.773901 2 N s 6 3.695837 1 V s
133 3.225759 2 N s 30 -3.076150 1 V dxx
146 -3.014604 2 N dyy 148 -2.979092 2 N dzz
Vector 97 Occ=0.000000D+00 E= 1.882624D+00
MO Center= 3.6D-01, -2.4D-05, 7.4D-05, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 10.028506 1 V pz 17 -7.953657 1 V pz
112 -3.524630 1 V gxyyz 114 -3.513958 1 V gxzzz
19 -3.270060 1 V py 38 3.276928 1 V dxz
107 3.010860 1 V gxxxz 32 2.872240 1 V dxz
16 2.593499 1 V py 145 2.375064 2 N dxz
Vector 98 Occ=0.000000D+00 E= 1.897472D+00
MO Center= 3.8D-01, -2.9D-06, 9.0D-06, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 10.065798 1 V py 16 -7.953135 1 V py
111 -3.478484 1 V gxyyy 113 -3.466922 1 V gxyzz
20 3.282236 1 V pz 37 3.252202 1 V dxy
106 3.003893 1 V gxxxy 31 2.847405 1 V dxy
17 -2.593346 1 V pz 144 2.398087 2 N dxy
Vector 99 Occ=0.000000D+00 E= 1.989536D+00
MO Center= 1.8D+00, 1.0D-05, -3.0D-05, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 10.755707 2 N s 18 -6.465310 1 V px
143 3.934424 2 N dxx 130 -3.906894 2 N px
4 -3.858974 1 V s 30 -3.758653 1 V dxx
36 -2.966297 1 V dxx 12 -2.781845 1 V px
48 -2.444381 1 V dxx 15 -2.231438 1 V px
Vector 100 Occ=0.000000D+00 E= 2.182747D+00
MO Center= 2.9D-01, -7.3D-07, 1.7D-06, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 22.362182 2 N s 30 -14.888648 1 V dxx
36 -14.818318 1 V dxx 18 -14.687009 1 V px
133 14.535066 2 N s 4 -10.122810 1 V s
12 -7.152295 1 V px 15 -6.923992 1 V px
130 -6.671078 2 N px 48 -6.046543 1 V dxx
Vector 101 Occ=0.000000D+00 E= 2.694571D+00
MO Center= -4.5D-01, 5.2D-06, -1.6D-05, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 37.213710 1 V s 5 -23.967548 1 V s
51 -18.545656 1 V dyy 53 -18.544377 1 V dzz
48 -17.611156 1 V dxx 7 17.072154 1 V s
39 -12.830413 1 V dyy 41 -12.842280 1 V dzz
36 -10.872522 1 V dxx 6 -8.302184 1 V s
Vector 102 Occ=0.000000D+00 E= 3.152889D+00
MO Center= -3.5D-01, 1.9D-06, -6.5D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.788529 1 V dyz 34 3.694615 1 V dyz
109 -3.627180 1 V gxxyz 116 -3.622283 1 V gyyyz
118 -3.622774 1 V gyzzz 39 -1.396161 1 V dyy
41 1.398038 1 V dzz 33 -1.361536 1 V dyy
35 1.363405 1 V dzz 108 1.338263 1 V gxxyy
Vector 103 Occ=0.000000D+00 E= 3.153520D+00
MO Center= -3.5D-01, 2.2D-06, -6.0D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 2.778960 1 V dyz 34 2.709888 1 V dyz
109 -2.661009 1 V gxxyz 116 -2.656443 1 V gyyyz
118 -2.657952 1 V gyzzz 41 -2.085085 1 V dzz
35 -2.006779 1 V dzz 108 -1.924601 1 V gxxyy
119 1.931713 1 V gzzzz 39 1.682247 1 V dyy
Vector 104 Occ=0.000000D+00 E= 3.163640D+00
MO Center= -3.6D-01, -3.2D-07, -6.6D-08, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 -4.488451 1 V gxxxy 37 4.340406 1 V dxy
31 4.225886 1 V dxy 111 -4.150038 1 V gxyyy
113 -4.148682 1 V gxyzz 107 -1.465516 1 V gxxxz
38 1.417179 1 V dxz 32 1.379787 1 V dxz
112 -1.356323 1 V gxyyz 114 -1.354447 1 V gxzzz
Vector 105 Occ=0.000000D+00 E= 3.166701D+00
MO Center= -3.5D-01, 3.3D-06, -9.7D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -4.451413 1 V gxxxz 38 4.313181 1 V dxz
32 4.193568 1 V dxz 112 -4.137848 1 V gxyyz
114 -4.135610 1 V gxzzz 106 1.453447 1 V gxxxy
37 -1.408311 1 V dxy 31 -1.369257 1 V dxy
111 1.351286 1 V gxyyy 113 1.348184 1 V gxyzz
Vector 106 Occ=0.000000D+00 E= 3.213165D+00
MO Center= -4.3D-01, 5.6D-07, -2.1D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.158331 1 V gxxxx 117 -2.879925 1 V gyyzz
30 -2.712352 1 V dxx 39 2.622796 1 V dyy
36 -2.431757 1 V dxx 41 2.233617 1 V dzz
33 2.140480 1 V dyy 4 -2.029159 1 V s
35 1.762280 1 V dzz 129 1.678825 2 N s
Vector 107 Occ=0.000000D+00 E= 3.370265D+00
MO Center= -3.4D-01, 1.5D-05, -4.7D-05, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 27.092265 1 V pz 20 -10.218693 1 V pz
16 -8.833978 1 V py 14 7.167958 1 V pz
72 -7.027142 1 V fxxz 77 -6.995104 1 V fyyz
79 -6.995312 1 V fzzz 82 -6.671454 1 V fxxz
87 -6.621602 1 V fyyz 89 -6.621574 1 V fzzz
Vector 108 Occ=0.000000D+00 E= 3.377404D+00
MO Center= -3.4D-01, -1.8D-06, 6.8D-06, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 27.070180 1 V py 19 -10.208993 1 V py
17 8.826710 1 V pz 13 7.164074 1 V py
71 -7.026100 1 V fxxy 76 -6.992720 1 V fyyy
78 -6.993032 1 V fyzz 81 -6.666140 1 V fxxy
86 -6.615481 1 V fyyy 88 -6.615389 1 V fyzz
Vector 109 Occ=0.000000D+00 E= 3.386583D+00
MO Center= -2.4D-01, -2.9D-05, 8.7D-05, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -7.711747 1 V fxxx 73 -7.247224 1 V fxyy
75 -7.246026 1 V fxzz 18 7.175455 1 V px
12 6.367240 1 V px 15 5.400512 1 V px
80 -4.931127 1 V fxxx 83 -4.771351 1 V fxyy
85 -4.769128 1 V fxzz 21 3.841091 1 V px
Vector 110 Occ=0.000000D+00 E= 3.654215D+00
MO Center= 1.4D+00, 1.0D-05, -3.1D-05, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -1.593066 2 N pz 107 1.514481 1 V gxxxz
124 1.219990 2 N pz 38 -1.003812 1 V dxz
32 -0.940590 1 V dxz 132 0.943934 2 N pz
17 0.633301 1 V pz 136 -0.528768 2 N pz
127 0.519459 2 N py 82 -0.509320 1 V fxxz
Vector 111 Occ=0.000000D+00 E= 3.706252D+00
MO Center= 1.4D+00, 5.1D-07, -1.6D-06, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 -1.586947 2 N py 106 1.448180 1 V gxxxy
123 1.221704 2 N py 37 -0.956029 1 V dxy
131 0.938982 2 N py 31 -0.894398 1 V dxy
16 0.559168 1 V py 135 -0.523932 2 N py
128 -0.517464 2 N pz 81 -0.475845 1 V fxxy
Vector 112 Occ=0.000000D+00 E= 4.243798D+00
MO Center= 4.0D-01, -2.2D-06, 6.8D-06, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 4.140464 1 V s 5 -3.470345 1 V s
105 1.849387 1 V gxxxx 126 1.784109 2 N px
95 1.621169 1 V gxxzz 93 1.609478 1 V gxxyy
133 -1.507659 2 N s 70 1.309300 1 V fxxx
51 -1.198691 1 V dyy 53 -1.199171 1 V dzz
Vector 113 Occ=0.000000D+00 E= 4.547136D+00
MO Center= -3.6D-01, -5.2D-06, 1.6D-05, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.056036 1 V fyyz 68 -1.494986 1 V fyzz
77 -0.950302 1 V fyyz 69 -0.696628 1 V fzzz
78 0.686914 1 V fyzz 66 0.464317 1 V fyyy
87 0.342426 1 V fyyz 79 0.320501 1 V fzzz
88 -0.256149 1 V fyzz 76 -0.217624 1 V fyyy
Vector 114 Occ=0.000000D+00 E= 4.547150D+00
MO Center= -3.6D-01, -3.2D-06, 9.8D-06, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.072593 1 V fyzz 67 1.446256 1 V fyyz
78 -0.955674 1 V fyzz 66 -0.680433 1 V fyyy
77 -0.671175 1 V fyyz 69 -0.513316 1 V fzzz
88 0.349028 1 V fyzz 76 0.315281 1 V fyyy
87 0.236476 1 V fyyz 79 0.233476 1 V fzzz
Vector 115 Occ=0.000000D+00 E= 4.549517D+00
MO Center= -2.1D-01, 8.2D-06, -2.5D-05, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.192423 1 V fxyz 74 -1.455861 1 V fxyz
63 -1.172605 1 V fxyy 65 1.172609 1 V fxzz
84 0.617847 1 V fxyz 73 0.534893 1 V fxyy
75 -0.534608 1 V fxzz 141 0.459321 2 N dyz
83 -0.226784 1 V fxyy 85 0.227103 1 V fxzz
Vector 116 Occ=0.000000D+00 E= 4.550519D+00
MO Center= -1.9D-01, 7.0D-06, -2.1D-05, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.328497 1 V fxyz 63 1.584906 1 V fxyy
65 -1.584713 1 V fxzz 74 -1.060764 1 V fxyz
73 -0.776287 1 V fxyy 75 0.667655 1 V fxzz
84 0.456613 1 V fxyz 5 0.428954 1 V s
4 -0.417912 1 V s 85 -0.380834 1 V fxzz
Vector 117 Occ=0.000000D+00 E= 4.567498D+00
MO Center= 1.2D+00, 4.5D-06, -1.4D-05, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -1.189068 1 V s 4 1.083428 1 V s
141 -1.086749 2 N dyz 142 0.788236 2 N dzz
64 0.758531 1 V fxyz 140 -0.705521 2 N dyy
48 -0.598282 1 V dxx 147 0.587185 2 N dyz
94 -0.574735 1 V gxxyz 65 -0.528220 1 V fxzz
Vector 118 Occ=0.000000D+00 E= 4.567789D+00
MO Center= 1.3D+00, 4.2D-06, -1.3D-05, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.509523 2 N dyz 64 -0.969763 1 V fxyz
147 -0.814785 2 N dyz 94 0.796608 1 V gxxyz
140 -0.549244 2 N dyy 142 0.549131 2 N dzz
74 0.499788 1 V fxyz 63 0.352581 1 V fxyy
65 -0.352560 1 V fxzz 146 0.296514 2 N dyy
Vector 119 Occ=0.000000D+00 E= 4.659643D+00
MO Center= -3.0D-01, -1.8D-06, 5.4D-06, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.330680 1 V fxxz 17 1.816305 1 V pz
20 -1.693515 1 V pz 72 -1.328457 1 V fxxz
92 -0.816334 1 V gxxxz 61 -0.767616 1 V fxxy
99 0.655351 1 V gxzzz 67 -0.639183 1 V fyyz
97 0.641608 1 V gxyyz 16 -0.598740 1 V py
Vector 120 Occ=0.000000D+00 E= 4.661490D+00
MO Center= -3.3D-01, -2.6D-06, 7.1D-06, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.363974 1 V fxxy 16 2.005961 1 V py
19 -1.980635 1 V py 71 -1.358932 1 V fxxy
91 -0.812161 1 V gxxxy 62 0.778356 1 V fxxz
98 0.681434 1 V gxyzz 96 0.666041 1 V gxyyy
17 0.659935 1 V pz 20 -0.651258 1 V pz
Vector 121 Occ=0.000000D+00 E= 4.770675D+00
MO Center= 1.4D+00, -1.1D-05, 3.4D-05, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 3.668133 1 V pz 17 -2.511894 1 V pz
139 -1.894965 2 N dxz 145 1.646692 2 N dxz
32 1.619700 1 V dxz 38 1.600190 1 V dxz
19 -1.196070 1 V py 112 -0.914262 1 V gxyyz
114 -0.917580 1 V gxzzz 16 0.819042 1 V py
Vector 122 Occ=0.000000D+00 E= 4.819519D+00
MO Center= 1.4D+00, -2.2D-06, 6.2D-06, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 3.543755 1 V py 16 -2.408012 1 V py
138 -1.919075 2 N dxy 144 1.631721 2 N dxy
31 1.613451 1 V dxy 37 1.592033 1 V dxy
20 1.155550 1 V pz 113 -0.943184 1 V gxyzz
111 -0.931602 1 V gxyyy 17 -0.785212 1 V pz
Vector 123 Occ=0.000000D+00 E= 4.827081D+00
MO Center= 7.0D-01, 1.3D-05, -3.8D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 28.431716 1 V s 5 -28.366215 1 V s
48 -12.475634 1 V dxx 51 -11.030163 1 V dyy
53 -11.030690 1 V dzz 6 10.207626 1 V s
7 7.737894 1 V s 110 6.840638 1 V gxxzz
108 6.708315 1 V gxxyy 117 5.731591 1 V gyyzz
Vector 124 Occ=0.000000D+00 E= 4.857723D+00
MO Center= -3.5D-01, 1.6D-05, -4.7D-05, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -3.342309 1 V gyzzz 101 3.227449 1 V gyyyz
118 1.348899 1 V gyzzz 116 -1.301097 1 V gyyyz
102 -0.754228 1 V gyyzz 94 0.343604 1 V gxxyz
117 0.282369 1 V gyyzz 95 -0.175985 1 V gxxzz
93 0.163093 1 V gxxyy 109 -0.158909 1 V gxxyz
Vector 125 Occ=0.000000D+00 E= 4.857764D+00
MO Center= -3.5D-01, 1.7D-05, -4.8D-05, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 4.806504 1 V gyyzz 117 -2.133332 1 V gyyzz
104 -0.910403 1 V gzzzz 5 0.881698 1 V s
100 -0.849563 1 V gyyyy 4 -0.610339 1 V s
103 -0.552819 1 V gyzzz 101 0.441820 1 V gyyyz
48 0.382016 1 V dxx 51 0.336860 1 V dyy
Vector 126 Occ=0.000000D+00 E= 4.859709D+00
MO Center= -3.5D-01, -1.8D-05, 5.0D-05, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.655983 1 V gxyyz 98 -4.248272 1 V gxyzz
112 -2.274665 1 V gxyyz 99 -1.902613 1 V gxzzz
113 1.715461 1 V gxyzz 96 1.360641 1 V gxyyy
114 0.767445 1 V gxzzz 111 -0.541958 1 V gxyyy
91 0.057058 1 V gxxxy 16 0.040282 1 V py
Vector 127 Occ=0.000000D+00 E= 4.859735D+00
MO Center= -3.5D-01, -1.6D-05, 4.9D-05, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 5.680883 1 V gxyzz 97 4.169067 1 V gxyyz
113 -2.289310 1 V gxyzz 96 -1.878000 1 V gxyyy
112 -1.668566 1 V gxyyz 99 -1.440050 1 V gxzzz
111 0.752863 1 V gxyyy 114 0.588899 1 V gxzzz
92 0.053918 1 V gxxxz 20 -0.047186 1 V pz
Vector 128 Occ=0.000000D+00 E= 4.901374D+00
MO Center= -3.1D-01, -7.5D-07, 2.4D-06, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 6.089080 1 V gxxyz 109 -2.706890 1 V gxxyz
93 -2.213289 1 V gxxyy 95 2.219887 1 V gxxzz
101 -1.077649 1 V gyyyz 108 0.989250 1 V gxxyy
110 -0.981547 1 V gxxzz 103 -0.945265 1 V gyzzz
116 0.531167 1 V gyyyz 118 0.477928 1 V gyzzz
Vector 129 Occ=0.000000D+00 E= 4.902544D+00
MO Center= -3.0D-01, -1.0D-06, 3.7D-06, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.426310 1 V gxxyz 95 -3.249644 1 V gxxzz
93 2.828558 1 V gxxyy 109 -1.968329 1 V gxxyz
108 -1.731623 1 V gxxyy 4 -1.654491 1 V s
5 1.639469 1 V s 110 0.971269 1 V gxxzz
101 -0.938103 1 V gyyyz 48 0.701112 1 V dxx
Vector 130 Occ=0.000000D+00 E= 4.998811D+00
MO Center= -2.9D-01, -6.6D-07, 2.0D-06, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 3.474825 1 V gxxxz 97 -2.504977 1 V gxyyz
99 -2.416635 1 V gxzzz 20 -2.341870 1 V pz
17 2.040486 1 V pz 107 -1.898189 1 V gxxxz
112 1.744340 1 V gxyyz 114 1.709237 1 V gxzzz
91 -1.142026 1 V gxxxy 38 -0.829645 1 V dxz
Vector 131 Occ=0.000000D+00 E= 5.000648D+00
MO Center= -2.9D-01, -8.5D-07, 2.4D-06, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 3.472748 1 V gxxxy 96 -2.464154 1 V gxyyy
98 -2.368536 1 V gxyzz 19 -2.323109 1 V py
16 2.026940 1 V py 106 -1.899381 1 V gxxxy
111 1.724251 1 V gxyyy 113 1.686266 1 V gxyzz
92 1.141359 1 V gxxxz 97 -0.901755 1 V gxyyz
Vector 132 Occ=0.000000D+00 E= 5.113898D+00
MO Center= -2.1D-01, -1.3D-06, 4.0D-06, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 12.148882 1 V s 5 -9.314970 1 V s
93 4.434702 1 V gxxyy 95 4.420002 1 V gxxzz
133 -4.029865 2 N s 18 3.944915 1 V px
51 -3.589321 1 V dyy 53 -3.589554 1 V dzz
36 3.105817 1 V dxx 30 2.928134 1 V dxx
Vector 133 Occ=0.000000D+00 E= 5.204771D+00
MO Center= 2.3D-01, 1.2D-06, -3.7D-06, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 42.467458 1 V s 5 -36.980596 1 V s
51 -14.552092 1 V dyy 53 -14.551432 1 V dzz
48 -12.757409 1 V dxx 6 10.392269 1 V s
7 9.490731 1 V s 117 8.212240 1 V gyyzz
18 7.911690 1 V px 108 7.660336 1 V gxxyy
Vector 134 Occ=0.000000D+00 E= 5.541755D+00
MO Center= 5.5D-01, -2.9D-06, 8.8D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 9.450692 1 V s 5 -9.360967 1 V s
6 4.165405 1 V s 48 -3.913485 1 V dxx
51 -3.373335 1 V dyy 53 -3.373049 1 V dzz
129 -3.285844 2 N s 70 -2.708732 1 V fxxx
117 2.633880 1 V gyyzz 133 2.589699 2 N s
Vector 135 Occ=0.000000D+00 E= 8.664326D+00
MO Center= -3.5D-01, 1.1D-06, -3.3D-06, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 20.969483 1 V pz 20 -12.157718 1 V pz
14 7.600802 1 V pz 16 -6.837726 1 V py
72 -4.259744 1 V fxxz 77 -4.267959 1 V fyyz
79 -4.268164 1 V fzzz 19 3.964387 1 V py
82 -3.292930 1 V fxxz 87 -3.304755 1 V fyyz
Vector 136 Occ=0.000000D+00 E= 8.670652D+00
MO Center= -3.5D-01, 1.1D-07, 9.2D-09, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 20.973424 1 V py 19 -12.162173 1 V py
13 7.600906 1 V py 17 6.839009 1 V pz
71 -4.260623 1 V fxxy 76 -4.268212 1 V fyyy
78 -4.268457 1 V fyzz 20 -3.965838 1 V pz
81 -3.292339 1 V fxxy 86 -3.304302 1 V fyyy
Vector 137 Occ=0.000000D+00 E= 8.682382D+00
MO Center= -3.4D-01, -1.4D-06, 3.8D-06, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 7.461319 1 V px 70 -4.776159 1 V fxxx
73 -4.588010 1 V fxyy 75 -4.587995 1 V fxzz
18 3.305435 1 V px 21 3.103943 1 V px
63 -2.828573 1 V fxyy 65 -2.828115 1 V fxzz
60 -2.776689 1 V fxxx 15 2.755118 1 V px
Vector 138 Occ=0.000000D+00 E= 1.000821D+01
MO Center= -3.5D-01, 3.9D-07, -1.3D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 13.060767 1 V dyz 94 -8.768277 1 V gxxyz
101 -8.766430 1 V gyyyz 103 -8.766294 1 V gyzzz
46 -8.693254 1 V dyz 109 -6.440503 1 V gxxyz
116 -6.441397 1 V gyyyz 118 -6.441513 1 V gyzzz
33 -4.453764 1 V dyy 35 4.447199 1 V dzz
Vector 139 Occ=0.000000D+00 E= 1.000891D+01
MO Center= -3.5D-01, 7.3D-07, -1.9D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 8.899912 1 V dyz 35 -6.632591 1 V dzz
33 6.426794 1 V dyy 94 -5.974932 1 V gxxyz
101 -5.973800 1 V gyyyz 103 -5.973422 1 V gyzzz
46 -5.923801 1 V dyz 104 4.438009 1 V gzzzz
93 -4.411695 1 V gxxyy 47 4.380476 1 V dzz
Vector 140 Occ=0.000000D+00 E= 1.004418D+01
MO Center= -3.6D-01, -1.0D-06, 3.2D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 15.245267 1 V dxz 97 -10.155865 1 V gxyyz
99 -10.155966 1 V gxzzz 92 -10.104589 1 V gxxxz
44 -10.003925 1 V dxz 107 -7.716414 1 V gxxxz
112 -7.499192 1 V gxyyz 114 -7.499149 1 V gxzzz
31 -4.953421 1 V dxy 96 3.299785 1 V gxyyy
Vector 141 Occ=0.000000D+00 E= 1.004622D+01
MO Center= -3.6D-01, -6.3D-07, 1.6D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 15.244461 1 V dxy 96 -10.156049 1 V gxyyy
98 -10.156022 1 V gxyzz 91 -10.104241 1 V gxxxy
43 -10.004075 1 V dxy 106 -7.715186 1 V gxxxy
111 -7.498518 1 V gxyyy 113 -7.498552 1 V gxyzz
32 4.953156 1 V dxz 97 -3.299884 1 V gxyyz
Vector 142 Occ=0.000000D+00 E= 1.031132D+01
MO Center= -3.4D-01, 6.3D-09, -2.9D-08, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 10.686453 1 V dxx 102 6.831824 1 V gyyzz
42 -6.224903 1 V dxx 90 -6.082035 1 V gxxxx
33 -5.367494 1 V dyy 117 5.262919 1 V gyyzz
35 -5.181750 1 V dzz 105 -4.835635 1 V gxxxx
100 3.478352 1 V gyyyy 4 3.441070 1 V s
Vector 143 Occ=0.000000D+00 E= 1.186682D+01
MO Center= -3.5D-01, -9.6D-08, 3.1D-07, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 26.947894 1 V s 5 -21.412021 1 V s
4 19.542871 1 V s 30 15.834855 1 V dxx
33 14.888002 1 V dyy 35 14.867024 1 V dzz
36 10.466398 1 V dxx 39 9.700441 1 V dyy
41 9.698390 1 V dzz 93 -8.523360 1 V gxxyy
Vector 144 Occ=0.000000D+00 E= 1.253928D+01
MO Center= 1.4D+00, -9.9D-09, 3.1D-08, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 7.353202 2 N s 125 6.877399 2 N s
137 -3.217027 2 N dxx 140 -3.209623 2 N dyy
142 -3.207706 2 N dzz 146 -2.573684 2 N dyy
148 -2.574604 2 N dzz 143 -2.399813 2 N dxx
121 -1.850831 2 N s 6 1.757361 1 V s
Vector 145 Occ=0.000000D+00 E= 4.967495D+01
MO Center= 1.4D+00, 1.2D-09, -3.5D-09, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 8.098777 2 N s 125 5.123296 2 N s
6 4.920745 1 V s 121 -4.358812 2 N s
33 3.081210 1 V dyy 35 3.081240 1 V dzz
3 -2.712859 1 V s 146 -2.639867 2 N dyy
148 -2.639896 2 N dzz 120 2.608516 2 N s
Vector 146 Occ=0.000000D+00 E= 5.071956D+01
MO Center= -3.4D-01, -2.2D-09, 3.6D-09, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 44.762442 1 V s 4 41.218248 1 V s
30 29.112980 1 V dxx 33 28.419262 1 V dyy
35 28.419438 1 V dzz 2 -22.157407 1 V s
3 -22.166212 1 V s 5 -14.958927 1 V s
93 -10.917308 1 V gxxyy 95 -10.917444 1 V gxxzz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.971349D+02
MO Center= -3.5D-01, 8.3D-12, -2.9D-11, r^2= 1.7D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.980995 1 V s 2 -0.201383 1 V s
Vector 2 Occ=1.000000D+00 E=-2.244867D+01
MO Center= -3.5D-01, -2.8D-08, 8.7D-08, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.957403 1 V s 1 0.212689 1 V s
4 -0.138242 1 V s 5 0.134827 1 V s
6 -0.111743 1 V s 3 -0.038963 1 V s
30 -0.038170 1 V dxx 36 -0.038093 1 V dxx
41 -0.033217 1 V dzz 39 -0.032995 1 V dyy
Vector 3 Occ=1.000000D+00 E=-1.897591D+01
MO Center= -3.5D-01, -9.0D-09, 1.7D-08, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.000590 1 V px
Vector 4 Occ=1.000000D+00 E=-1.894912D+01
MO Center= -3.5D-01, 2.9D-08, -8.6D-08, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.951089 1 V pz 10 -0.310107 1 V py
Vector 5 Occ=1.000000D+00 E=-1.894507D+01
MO Center= -3.5D-01, 4.9D-10, 6.2D-09, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.951057 1 V py 11 0.310097 1 V pz
Vector 6 Occ=1.000000D+00 E=-1.459264D+01
MO Center= 1.4D+00, -3.1D-08, 9.7D-08, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.559082 2 N s 121 0.458433 2 N s
129 0.048231 2 N s
Vector 7 Occ=1.000000D+00 E=-2.806767D+00
MO Center= -3.5D-01, 3.0D-07, -1.0D-06, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.699082 1 V s 4 -0.276387 1 V s
30 0.191251 1 V dxx 35 0.153881 1 V dzz
6 -0.149540 1 V s 33 0.148727 1 V dyy
5 -0.110861 1 V s 39 0.057477 1 V dyy
41 0.057400 1 V dzz 2 -0.055957 1 V s
Vector 8 Occ=1.000000D+00 E=-1.881117D+00
MO Center= -3.4D-01, 6.2D-07, -2.0D-06, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.007548 1 V px 18 0.032017 1 V px
125 0.027347 2 N s
Vector 9 Occ=1.000000D+00 E=-1.817872D+00
MO Center= -3.5D-01, -3.3D-07, 1.1D-06, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.957731 1 V pz 13 -0.312243 1 V py
17 -0.166398 1 V pz 20 0.141258 1 V pz
16 0.054252 1 V py 19 -0.046055 1 V py
Vector 10 Occ=1.000000D+00 E=-1.811040D+00
MO Center= -3.6D-01, 1.6D-07, -5.4D-07, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.958651 1 V py 14 0.312543 1 V pz
16 -0.150803 1 V py 19 0.128082 1 V py
17 -0.049163 1 V pz 20 0.041756 1 V pz
Vector 11 Occ=1.000000D+00 E=-9.284709D-01
MO Center= 1.3D+00, 2.2D-06, -6.4D-06, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.598620 2 N s 129 0.338028 2 N s
121 -0.195914 2 N s 12 -0.133462 1 V px
120 -0.127097 2 N s 30 0.109777 1 V dxx
3 -0.076958 1 V s 35 -0.060382 1 V dzz
33 -0.056174 1 V dyy 5 0.050245 1 V s
Vector 12 Occ=1.000000D+00 E=-5.197593D-01
MO Center= 1.2D+00, 7.8D-05, -2.3D-04, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.398328 1 V dxx 126 -0.383177 2 N px
122 -0.270699 2 N px 130 -0.268295 2 N px
129 -0.183860 2 N s 35 -0.173136 1 V dzz
33 -0.167283 1 V dyy 133 -0.132671 2 N s
125 -0.131085 2 N s 3 -0.092352 1 V s
Vector 13 Occ=1.000000D+00 E=-5.147495D-01
MO Center= 1.2D+00, -3.2D-06, -8.2D-08, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.514641 1 V dxy 127 0.379643 2 N py
131 0.327017 2 N py 123 0.257213 2 N py
32 0.167812 1 V dxz 128 0.123790 2 N pz
19 0.115435 1 V py 132 0.106630 2 N pz
124 0.083869 2 N pz 49 0.061407 1 V dxy
Vector 14 Occ=0.000000D+00 E=-3.943641D-01
MO Center= 8.7D-01, -9.8D-05, 3.0D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.815621 1 V dxz 128 0.305157 2 N pz
132 0.291922 2 N pz 31 -0.265944 1 V dxy
124 0.207173 2 N pz 50 0.100921 1 V dxz
127 -0.099503 2 N py 131 -0.095187 2 N py
20 0.081428 1 V pz 123 -0.067553 2 N py
Vector 15 Occ=0.000000D+00 E=-3.267353D-01
MO Center= -5.9D-01, -1.9D-05, 5.1D-05, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.603443 1 V s 30 -0.342458 1 V dxx
33 0.323932 1 V dyy 35 0.299777 1 V dzz
3 -0.123648 1 V s 15 -0.107325 1 V px
7 0.089611 1 V s 5 -0.087346 1 V s
6 -0.076490 1 V s 48 -0.075294 1 V dxx
Vector 16 Occ=0.000000D+00 E=-2.807223D-01
MO Center= -3.8D-01, -8.0D-05, 2.1D-04, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.435902 1 V dxy 32 0.468227 1 V dxz
49 0.196822 1 V dxy 131 -0.161294 2 N py
127 -0.151745 2 N py 16 -0.122230 1 V py
37 0.107469 1 V dxy 19 -0.106851 1 V py
123 -0.102879 2 N py 135 -0.077935 2 N py
Vector 17 Occ=0.000000D+00 E=-2.730689D-01
MO Center= -3.7D-01, 8.7D-06, -2.7D-05, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.967963 1 V dyz 33 0.681989 1 V dyy
35 -0.644367 1 V dzz 52 0.148421 1 V dyz
51 0.107951 1 V dyy 40 0.107267 1 V dyz
53 -0.095413 1 V dzz 39 0.074651 1 V dyy
41 -0.072356 1 V dzz 46 0.055620 1 V dyz
Vector 18 Occ=0.000000D+00 E=-2.725048D-01
MO Center= -3.6D-01, -4.3D-05, -2.9D-04, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.330568 1 V dyz 33 -0.485525 1 V dyy
35 0.485545 1 V dzz 52 0.207525 1 V dyz
40 0.149052 1 V dyz 46 0.076873 1 V dyz
51 -0.075737 1 V dyy 53 0.075710 1 V dzz
39 -0.054402 1 V dyy 41 0.054395 1 V dzz
Vector 19 Occ=0.000000D+00 E=-2.699936D-01
MO Center= -2.2D-01, 7.7D-03, -2.3D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.255602 1 V dxz 31 -0.409454 1 V dxy
17 -0.216194 1 V pz 132 -0.202515 2 N pz
128 -0.183132 2 N pz 50 0.175444 1 V dxz
124 -0.124181 2 N pz 20 -0.102338 1 V pz
136 -0.096098 2 N pz 38 0.082478 1 V dxz
Vector 20 Occ=0.000000D+00 E=-2.694085D-01
MO Center= -9.0D-01, -7.5D-03, 2.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.679551 1 V dxx 35 -0.337564 1 V dzz
18 -0.272209 1 V px 15 -0.240773 1 V px
33 -0.228021 1 V dyy 4 0.188965 1 V s
130 0.178927 2 N px 126 0.165940 2 N px
7 0.144413 1 V s 122 0.117289 2 N px
Vector 21 Occ=0.000000D+00 E=-1.752027D-01
MO Center= -4.0D-01, -2.0D-05, 6.8D-05, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.645900 1 V py 19 -0.884289 1 V py
17 0.536847 1 V pz 31 0.511696 1 V dxy
25 0.410484 1 V py 20 -0.288529 1 V pz
131 -0.193160 2 N py 32 0.166834 1 V dxz
127 -0.152762 2 N py 26 0.133735 1 V pz
Vector 22 Occ=0.000000D+00 E=-1.644024D-01
MO Center= -3.6D-01, -1.4D-04, 4.1D-04, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.650896 1 V pz 20 -0.936445 1 V pz
32 0.598703 1 V dxz 16 -0.537865 1 V py
26 0.427250 1 V pz 19 0.305012 1 V py
132 -0.237371 2 N pz 31 -0.195132 1 V dxy
128 -0.181882 2 N pz 136 -0.168007 2 N pz
Vector 23 Occ=0.000000D+00 E=-1.181714D-01
MO Center= 9.2D-01, 3.3D-05, -1.4D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.626001 1 V px 7 0.491417 1 V s
129 -0.330907 2 N s 30 0.320883 1 V dxx
8 0.275546 1 V s 33 -0.202478 1 V dyy
35 -0.188284 1 V dzz 27 0.172583 1 V px
125 -0.155921 2 N s 133 -0.139547 2 N s
Vector 24 Occ=0.000000D+00 E=-9.662676D-02
MO Center= -2.9D+00, -9.8D-05, 2.2D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.112241 1 V s 4 -0.514200 1 V s
27 -0.383136 1 V px 24 -0.286095 1 V px
7 0.202725 1 V s 30 -0.202262 1 V dxx
15 0.194419 1 V px 18 0.186310 1 V px
5 0.133385 1 V s 133 -0.133082 2 N s
Vector 25 Occ=0.000000D+00 E=-7.254097D-02
MO Center= 1.1D+00, -7.9D-04, 2.5D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.135327 1 V dxy 28 0.510041 1 V py
49 0.448171 1 V dxy 56 0.375486 1 V dxz
31 -0.264091 1 V dxy 19 -0.175538 1 V py
29 0.169352 1 V pz 50 0.147800 1 V dxz
81 -0.116224 1 V fxxy 32 -0.086965 1 V dxz
Vector 26 Occ=0.000000D+00 E=-7.130879D-02
MO Center= -3.5D-01, 3.3D-04, -3.0D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.157292 1 V dyz 57 -0.420541 1 V dyy
59 0.420021 1 V dzz 52 0.345201 1 V dyz
34 -0.316642 1 V dyz 53 0.125884 1 V dzz
51 -0.124678 1 V dyy 33 0.115144 1 V dyy
35 -0.114648 1 V dzz
Vector 27 Occ=0.000000D+00 E=-7.015030D-02
MO Center= 1.3D+00, -3.2D-03, 1.2D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.973825 1 V dxz 29 0.686647 1 V pz
50 0.370964 1 V dxz 55 -0.322322 1 V dxy
28 -0.226158 1 V py 17 -0.221899 1 V pz
32 -0.218507 1 V dxz 49 -0.123217 1 V dxy
82 -0.108196 1 V fxxz 16 0.078969 1 V py
Vector 28 Occ=0.000000D+00 E=-6.977643D-02
MO Center= -3.5D-01, 4.0D-03, -1.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.843721 1 V dyz 57 0.621647 1 V dyy
59 -0.540106 1 V dzz 52 0.244164 1 V dyz
34 -0.221600 1 V dyz 51 0.177480 1 V dyy
35 0.158872 1 V dzz 53 -0.158470 1 V dzz
33 -0.145977 1 V dyy 8 -0.101485 1 V s
Vector 29 Occ=0.000000D+00 E=-6.648841D-02
MO Center= -2.0D+00, -1.8D-04, 2.4D-04, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.614783 1 V py 19 -1.008541 1 V py
28 -0.949867 1 V py 55 0.870618 1 V dxy
17 0.530552 1 V pz 20 -0.331312 1 V pz
29 -0.312296 1 V pz 49 0.304668 1 V dxy
25 0.289329 1 V py 56 0.286762 1 V dxz
Vector 30 Occ=0.000000D+00 E=-6.427484D-02
MO Center= -2.2D+00, 1.8D-03, -5.1D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.461578 1 V pz 56 1.105650 1 V dxz
20 -0.917347 1 V pz 29 -0.845768 1 V pz
16 -0.479771 1 V py 50 0.380268 1 V dxz
55 -0.363444 1 V dxy 26 0.358690 1 V pz
19 0.300988 1 V py 136 -0.288027 2 N pz
Vector 31 Occ=0.000000D+00 E=-6.312927D-02
MO Center= 1.0D+00, -2.0D-03, 6.1D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.848530 1 V dxx 59 -0.560945 1 V dzz
57 -0.517835 1 V dyy 8 0.444997 1 V s
27 0.357301 1 V px 133 -0.285389 2 N s
48 0.258536 1 V dxx 30 -0.196853 1 V dxx
24 0.177731 1 V px 134 -0.156263 2 N px
Vector 32 Occ=0.000000D+00 E=-4.302483D-02
MO Center= 1.7D+00, 7.3D-05, -2.1D-04, r^2= 3.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 5.399102 1 V s 7 -1.990206 1 V s
54 -1.803682 1 V dxx 59 -1.172481 1 V dzz
57 -1.149546 1 V dyy 24 -1.097758 1 V px
27 1.001923 1 V px 51 -0.497871 1 V dyy
48 -0.477892 1 V dxx 53 -0.478054 1 V dzz
Vector 33 Occ=0.000000D+00 E=-3.372523D-02
MO Center= -3.8D+00, -1.2D-04, 4.1D-04, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 7.652140 1 V s 57 -2.529867 1 V dyy
59 -2.525966 1 V dzz 54 -2.235178 1 V dxx
133 -1.990743 2 N s 24 1.889831 1 V px
27 -1.217443 1 V px 4 1.200212 1 V s
53 -0.847627 1 V dzz 51 -0.839656 1 V dyy
Vector 34 Occ=0.000000D+00 E= 6.490228D-03
MO Center= -3.6D-02, -3.9D-05, -5.0D-07, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 22.971731 1 V py 19 -18.003762 1 V py
17 7.694335 1 V pz 20 -6.030418 1 V pz
25 -3.084293 1 V py 86 -1.913974 1 V fyyy
88 -1.915484 1 V fyzz 81 -1.866695 1 V fxxy
28 1.532555 1 V py 22 -1.137869 1 V py
Vector 35 Occ=0.000000D+00 E= 7.127456D-03
MO Center= -6.5D-02, 7.5D-05, -1.6D-04, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 23.322604 1 V pz 20 -18.289876 1 V pz
16 -7.809700 1 V py 19 6.124378 1 V py
26 -3.106159 1 V pz 87 -1.945251 1 V fyyz
89 -1.943579 1 V fzzz 82 -1.899700 1 V fxxz
29 1.535294 1 V pz 23 -1.154635 1 V pz
Vector 36 Occ=0.000000D+00 E= 3.175718D-02
MO Center= 3.5D-01, 8.4D-06, -2.5D-05, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.985675 1 V s 133 2.793220 2 N s
24 -2.515349 1 V px 48 -2.131407 1 V dxx
57 -1.421592 1 V dyy 59 -1.344393 1 V dzz
4 -1.281269 1 V s 27 0.871382 1 V px
33 -0.764618 1 V dyy 35 -0.701273 1 V dzz
Vector 37 Occ=0.000000D+00 E= 3.364451D-02
MO Center= -3.4D-01, -1.9D-05, 1.8D-05, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.956520 1 V dyz 58 -1.404178 1 V dyz
34 -1.093848 1 V dyz 51 -0.719766 1 V dyy
53 0.719503 1 V dzz 40 -0.644977 1 V dyz
59 -0.521721 1 V dzz 57 0.511145 1 V dyy
35 -0.404646 1 V dzz 33 0.400083 1 V dyy
Vector 38 Occ=0.000000D+00 E= 3.487765D-02
MO Center= -3.3D-01, -5.1D-05, 1.7D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.621421 1 V s 52 1.404772 1 V dyz
57 -1.393298 1 V dyy 53 -1.311814 1 V dzz
7 1.073496 1 V s 58 -1.006294 1 V dyz
34 -0.782901 1 V dyz 54 -0.723122 1 V dxx
33 -0.693978 1 V dyy 51 0.597002 1 V dyy
Vector 39 Occ=0.000000D+00 E= 3.621309D-02
MO Center= -4.0D-01, 1.2D-05, -3.5D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 6.878411 1 V py 19 -5.497999 1 V py
49 2.946724 1 V dxy 17 2.272316 1 V pz
20 -1.816103 1 V pz 55 -1.313954 1 V dxy
31 -1.261189 1 V dxy 50 0.972904 1 V dxz
37 -0.858272 1 V dxy 135 -0.858949 2 N py
Vector 40 Occ=0.000000D+00 E= 3.757616D-02
MO Center= -2.9D-01, 2.6D-04, -8.0D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 6.460501 1 V pz 20 -5.158672 1 V pz
50 3.060204 1 V dxz 16 -2.131813 1 V py
19 1.702417 1 V py 32 -1.287841 1 V dxz
56 -1.203622 1 V dxz 136 -1.080726 2 N pz
49 -1.010093 1 V dxy 38 -0.894886 1 V dxz
Vector 41 Occ=0.000000D+00 E= 4.015227D-02
MO Center= 3.3D-01, -1.6D-04, 5.3D-04, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 8.393934 1 V s 7 5.286657 1 V s
59 -3.909123 1 V dzz 57 -3.621833 1 V dyy
54 -3.547416 1 V dxx 133 -2.175560 2 N s
129 -1.910943 2 N s 51 -1.813318 1 V dyy
4 -1.426279 1 V s 53 -1.404304 1 V dzz
Vector 42 Occ=0.000000D+00 E= 5.666684D-02
MO Center= 1.1D+00, -1.4D-05, -6.0D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.662920 1 V py 135 -2.675001 2 N py
19 -2.307044 1 V py 25 1.725480 1 V py
49 1.349737 1 V dxy 55 1.140153 1 V dxy
17 0.868171 1 V pz 136 -0.872253 2 N pz
20 -0.752335 1 V pz 26 0.563110 1 V pz
Vector 43 Occ=0.000000D+00 E= 5.952361D-02
MO Center= 6.9D-01, 8.5D-04, -2.5D-03, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 7.766850 1 V s 7 5.503724 1 V s
54 -4.353101 1 V dxx 133 -3.727489 2 N s
57 -3.366569 1 V dyy 59 -3.370502 1 V dzz
134 3.135314 2 N px 4 2.552005 1 V s
51 -2.159920 1 V dyy 53 -2.162980 1 V dzz
Vector 44 Occ=0.000000D+00 E= 6.418069D-02
MO Center= 1.1D+00, -8.1D-04, 2.5D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.612197 2 N pz 17 -2.113044 1 V pz
20 1.876370 1 V pz 26 -1.698240 1 V pz
56 -1.226884 1 V dxz 50 -1.082781 1 V dxz
135 -0.851362 2 N py 16 0.688240 1 V py
19 -0.611001 1 V py 25 0.553079 1 V py
Vector 45 Occ=0.000000D+00 E= 8.961488D-02
MO Center= 3.7D-02, 4.7D-05, -1.6D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 7.906677 2 N s 7 -5.447874 1 V s
24 -3.850133 1 V px 129 -2.543496 2 N s
8 -2.467573 1 V s 57 1.879189 1 V dyy
59 1.876477 1 V dzz 134 -0.951342 2 N px
27 0.899124 1 V px 18 -0.879565 1 V px
Vector 46 Occ=0.000000D+00 E= 1.792470D-01
MO Center= -3.3D-01, -3.7D-06, 1.3D-05, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.119154 1 V fxyz 83 -1.133586 1 V fxyy
85 1.133924 1 V fxzz 74 -0.081464 1 V fxyz
147 0.065289 2 N dyz 64 0.047193 1 V fxyz
52 -0.032750 1 V dyz 34 0.031513 1 V dyz
73 0.029634 1 V fxyy 75 -0.029584 1 V fxzz
Vector 47 Occ=0.000000D+00 E= 1.807690D-01
MO Center= -3.2D-01, -4.5D-06, 1.5D-05, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.266633 1 V fxyz 83 1.566294 1 V fxyy
85 -1.551642 1 V fxzz 7 -0.346721 1 V s
8 -0.180005 1 V s 53 0.128188 1 V dzz
51 0.113996 1 V dyy 57 0.104842 1 V dyy
54 0.103927 1 V dxx 59 0.098190 1 V dzz
Vector 48 Occ=0.000000D+00 E= 2.049226D-01
MO Center= -3.6D-01, 9.4D-06, -2.6D-05, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 1.961446 1 V fyyz 88 -1.351717 1 V fyzz
16 -0.752753 1 V py 19 0.630352 1 V py
89 -0.625041 1 V fzzz 86 0.536797 1 V fyyy
17 -0.251530 1 V pz 20 0.210739 1 V pz
81 0.069211 1 V fxxy 77 -0.052859 1 V fyyz
Vector 49 Occ=0.000000D+00 E= 2.059798D-01
MO Center= -3.6D-01, 2.8D-05, -8.3D-05, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.072100 1 V pz 88 1.997598 1 V fyzz
20 -1.744822 1 V pz 87 1.235137 1 V fyyz
16 -0.677069 1 V py 89 -0.652212 1 V fzzz
86 -0.587274 1 V fyyy 19 0.570072 1 V py
82 -0.166727 1 V fxxz 23 -0.102510 1 V pz
Vector 50 Occ=0.000000D+00 E= 2.283841D-01
MO Center= -1.9D-01, -2.3D-04, 9.4D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 18.221883 1 V s 133 -9.694052 2 N s
8 7.946451 1 V s 51 -6.886513 1 V dyy
53 -6.892291 1 V dzz 4 6.731358 1 V s
54 -4.835656 1 V dxx 57 -4.768450 1 V dyy
59 -4.765775 1 V dzz 48 -4.437779 1 V dxx
Vector 51 Occ=0.000000D+00 E= 2.326076D-01
MO Center= -4.0D-01, -5.3D-05, -1.5D-05, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 85.758818 1 V py 19 -71.517512 1 V py
17 27.336862 1 V pz 20 -22.797425 1 V pz
81 -8.019207 1 V fxxy 86 -7.660732 1 V fyyy
88 -7.676064 1 V fyzz 22 -4.288823 1 V py
25 -3.813566 1 V py 13 3.006216 1 V py
Vector 52 Occ=0.000000D+00 E= 2.335215D-01
MO Center= -4.0D-01, 2.4D-04, -7.4D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 85.755904 1 V pz 20 -71.506474 1 V pz
16 -27.337137 1 V py 19 22.794539 1 V py
82 -8.001412 1 V fxxz 87 -7.708351 1 V fyyz
89 -7.659846 1 V fzzz 23 -4.290488 1 V pz
26 -3.802607 1 V pz 14 3.007775 1 V pz
Vector 53 Occ=0.000000D+00 E= 2.464701D-01
MO Center= -2.5D-01, 3.7D-05, -1.3D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 12.279424 1 V s 8 6.430414 1 V s
129 -6.178205 2 N s 133 5.973330 2 N s
51 -4.463781 1 V dyy 53 -4.477924 1 V dzz
48 -4.055417 1 V dxx 57 -3.649737 1 V dyy
59 -3.644551 1 V dzz 54 -3.523010 1 V dxx
Vector 54 Occ=0.000000D+00 E= 3.042237D-01
MO Center= -2.2D-01, 5.7D-06, -2.0D-05, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.421960 1 V py 19 -11.733095 1 V py
17 4.692130 1 V pz 20 -3.817307 1 V pz
81 2.511678 1 V fxxy 49 2.410007 1 V dxy
86 -1.897800 1 V fyyy 88 -1.897825 1 V fyzz
135 -1.355357 2 N py 131 -0.872650 2 N py
Vector 55 Occ=0.000000D+00 E= 3.070720D-01
MO Center= -2.4D-01, 1.0D-05, -3.1D-05, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 13.833821 1 V pz 20 -11.244846 1 V pz
16 -4.504333 1 V py 19 3.661365 1 V py
82 2.569938 1 V fxxz 50 2.470183 1 V dxz
87 -1.844191 1 V fyyz 89 -1.836972 1 V fzzz
136 -1.327705 2 N pz 132 -0.902841 2 N pz
Vector 56 Occ=0.000000D+00 E= 3.239566D-01
MO Center= -1.0D+00, 3.8D-06, -1.0D-05, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 8.599775 2 N s 4 -6.799922 1 V s
48 -3.939806 1 V dxx 5 3.291534 1 V s
18 -2.954976 1 V px 129 2.957841 2 N s
24 -2.835671 1 V px 7 2.438208 1 V s
8 2.422331 1 V s 33 -2.221343 1 V dyy
Vector 57 Occ=0.000000D+00 E= 3.914314D-01
MO Center= -3.5D-01, 1.4D-06, 5.4D-06, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 5.914490 1 V dyz 34 4.605014 1 V dyz
116 -2.506217 1 V gyyyz 118 -2.506474 1 V gyzzz
109 -2.434114 1 V gxxyz 39 -2.169436 1 V dyy
41 2.169582 1 V dzz 52 -2.121980 1 V dyz
33 -1.689135 1 V dyy 35 1.689221 1 V dzz
Vector 58 Occ=0.000000D+00 E= 3.922742D-01
MO Center= -3.5D-01, -1.2D-05, 3.7D-05, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.333108 1 V dyz 34 3.373292 1 V dyz
41 -2.976266 1 V dzz 39 2.930117 1 V dyy
35 -2.321351 1 V dzz 33 2.276725 1 V dyy
116 -1.833167 1 V gyyyz 118 -1.834988 1 V gyzzz
109 -1.782344 1 V gxxyz 52 -1.557758 1 V dyz
Vector 59 Occ=0.000000D+00 E= 3.984720D-01
MO Center= -3.3D-01, 5.6D-06, -1.4D-05, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 7.372466 1 V dxy 31 5.799363 1 V dxy
16 -3.972263 1 V py 19 3.490327 1 V py
106 -3.065445 1 V gxxxy 111 -3.065452 1 V gxyyy
113 -3.066826 1 V gxyzz 49 -2.655146 1 V dxy
38 2.407174 1 V dxz 43 1.922619 1 V dxy
Vector 60 Occ=0.000000D+00 E= 4.006461D-01
MO Center= -3.0D-01, 1.7D-05, -5.7D-05, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 7.383240 1 V dxz 32 5.820558 1 V dxz
17 -4.072954 1 V pz 20 3.603599 1 V pz
107 -3.054951 1 V gxxxz 112 -3.062065 1 V gxyyz
114 -3.065128 1 V gxzzz 50 -2.591494 1 V dxz
37 -2.410656 1 V dxy 44 1.926543 1 V dxz
Vector 61 Occ=0.000000D+00 E= 5.180780D-01
MO Center= 1.4D+00, -3.5D-06, 1.1D-05, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 11.489612 1 V s 7 6.272971 1 V s
5 -6.194701 1 V s 133 -5.992795 2 N s
80 5.112949 1 V fxxx 51 -4.857088 1 V dyy
53 -4.875412 1 V dzz 48 -3.685986 1 V dxx
85 3.484945 1 V fxzz 83 3.450190 1 V fxyy
Vector 62 Occ=0.000000D+00 E= 5.606091D-01
MO Center= 8.7D-01, -5.9D-06, 1.9D-05, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 7.765871 2 N s 133 -5.856869 2 N s
125 -3.269281 2 N s 18 2.690819 1 V px
36 2.528884 1 V dxx 30 2.181349 1 V dxx
83 -2.113291 1 V fxyy 85 -2.113836 1 V fxzz
24 1.652260 1 V px 143 -1.623925 2 N dxx
Vector 63 Occ=0.000000D+00 E= 6.105865D-01
MO Center= -1.2D+00, -2.4D-05, 6.8D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.806593 1 V s 4 14.301220 1 V s
48 -13.377587 1 V dxx 51 -12.325388 1 V dyy
53 -12.333004 1 V dzz 5 -8.210091 1 V s
8 6.948023 1 V s 133 4.760313 2 N s
57 -4.494562 1 V dyy 59 -4.491956 1 V dzz
Vector 64 Occ=0.000000D+00 E= 6.431990D-01
MO Center= 2.9D-03, 4.9D-06, -9.4D-07, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 75.727205 1 V py 19 -55.750211 1 V py
17 24.600665 1 V pz 20 -18.110953 1 V pz
86 -11.383706 1 V fyyy 88 -11.383745 1 V fyzz
81 -11.220613 1 V fxxy 13 4.294581 1 V py
22 -4.227328 1 V py 87 -3.698062 1 V fyyz
Vector 65 Occ=0.000000D+00 E= 6.460810D-01
MO Center= -2.1D-01, 5.1D-05, -1.6D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 80.001466 1 V pz 20 -59.027849 1 V pz
16 -25.996823 1 V py 19 19.181373 1 V py
82 -11.939701 1 V fxxz 87 -11.955789 1 V fyyz
89 -11.958651 1 V fzzz 14 4.496288 1 V pz
23 -4.455293 1 V pz 81 3.880056 1 V fxxy
Vector 66 Occ=0.000000D+00 E= 6.734015D-01
MO Center= 1.2D+00, 3.8D-06, -6.5D-06, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 32.097468 1 V py 19 -24.331163 1 V py
17 10.467146 1 V pz 20 -7.934477 1 V pz
81 -5.320157 1 V fxxy 86 -4.461798 1 V fyyy
88 -4.461633 1 V fyzz 131 2.082077 2 N py
22 -1.747894 1 V py 82 -1.734928 1 V fxxz
Vector 67 Occ=0.000000D+00 E= 6.957615D-01
MO Center= 1.5D+00, 4.4D-03, -1.4D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 19.238179 1 V pz 20 -14.849177 1 V pz
16 -6.273942 1 V py 19 4.842620 1 V py
82 -3.335551 1 V fxxz 87 -2.544635 1 V fyyz
89 -2.546282 1 V fzzz 132 2.108748 2 N pz
136 -1.378072 2 N pz 81 1.087746 1 V fxxy
Vector 68 Occ=0.000000D+00 E= 6.973559D-01
MO Center= 8.8D-01, -4.4D-03, 1.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 9.833367 2 N s 4 -7.671101 1 V s
7 -5.523033 1 V s 129 -4.696264 2 N s
83 -4.017735 1 V fxyy 85 -4.022953 1 V fxzz
5 3.646163 1 V s 51 3.278625 1 V dyy
53 3.279284 1 V dzz 80 -3.186164 1 V fxxx
Vector 69 Occ=0.000000D+00 E= 8.920986D-01
MO Center= 1.1D+00, -2.2D-05, 6.7D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.503136 1 V gxxyz 84 -1.307677 1 V fxyz
147 1.312267 2 N dyz 40 -0.645717 1 V dyz
108 -0.548215 1 V gxxyy 110 0.548265 1 V gxxzz
34 -0.519525 1 V dyz 74 0.516605 1 V fxyz
83 0.476924 1 V fxyy 85 -0.476959 1 V fxzz
Vector 70 Occ=0.000000D+00 E= 8.951476D-01
MO Center= 1.0D+00, -3.4D-05, 1.0D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 2.698182 1 V s 129 -1.993276 2 N s
133 -1.938612 2 N s 5 -1.255745 1 V s
30 1.085460 1 V dxx 109 -1.087226 1 V gxxyz
84 0.945319 1 V fxyz 147 -0.947566 2 N dyz
36 0.925823 1 V dxx 108 -0.914398 1 V gxxyy
Vector 71 Occ=0.000000D+00 E= 9.316952D-01
MO Center= 1.3D-01, 3.5D-06, -1.0D-05, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 19.211093 1 V s 129 -16.377074 2 N s
133 -14.960087 2 N s 5 -8.760485 1 V s
30 8.601046 1 V dxx 18 7.531515 1 V px
36 7.412404 1 V dxx 80 5.355402 1 V fxxx
130 5.029445 2 N px 51 -4.672168 1 V dyy
Vector 72 Occ=0.000000D+00 E= 9.991188D-01
MO Center= 3.7D-01, 2.0D-05, -6.1D-05, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.918502 1 V dxy 31 3.775887 1 V dxy
16 2.867233 1 V py 111 -2.107854 1 V gxyyy
113 -2.097374 1 V gxyzz 106 -1.765924 1 V gxxxy
71 -1.697363 1 V fxxy 86 -1.480582 1 V fyyy
88 -1.479305 1 V fyzz 38 1.277794 1 V dxz
Vector 73 Occ=0.000000D+00 E= 1.010180D+00
MO Center= 3.6D-01, 2.4D-05, -7.2D-05, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 3.822610 1 V dxz 32 3.684270 1 V dxz
17 2.640087 1 V pz 112 -2.085248 1 V gxyyz
114 -2.075032 1 V gxzzz 72 -1.726758 1 V fxxz
107 -1.686256 1 V gxxxz 87 -1.445519 1 V fyyz
89 -1.445202 1 V fzzz 82 1.299649 1 V fxxz
Vector 74 Occ=0.000000D+00 E= 1.132116D+00
MO Center= -5.1D-01, -2.0D-05, 4.6D-05, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 2.607159 1 V fxyz 75 -1.683990 1 V fxzz
73 1.654384 1 V fxyy 109 -1.348827 1 V gxxyz
34 1.188555 1 V dyz 40 1.175368 1 V dyz
84 -1.157965 1 V fxyz 110 0.870910 1 V gxxzz
108 -0.856313 1 V gxxyy 35 -0.795761 1 V dzz
Vector 75 Occ=0.000000D+00 E= 1.132147D+00
MO Center= -5.1D-01, -2.7D-05, 5.9D-05, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.339802 1 V fxyz 109 -1.724283 1 V gxxyz
34 1.523201 1 V dyz 40 1.505834 1 V dyz
84 -1.483290 1 V fxyz 73 -1.303585 1 V fxyy
75 1.304574 1 V fxzz 116 -0.912416 1 V gyyyz
118 -0.909971 1 V gyzzz 108 0.673065 1 V gxxyy
Vector 76 Occ=0.000000D+00 E= 1.144632D+00
MO Center= -3.9D-01, 5.4D-05, -1.6D-04, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.177114 1 V fyyz 78 -1.564867 1 V fyzz
87 -1.048482 1 V fyyz 88 0.754646 1 V fyzz
79 -0.724489 1 V fzzz 76 0.525348 1 V fyyy
89 0.349286 1 V fzzz 112 -0.303823 1 V gxyyz
113 0.254291 1 V gxyzz 86 -0.252249 1 V fyyy
Vector 77 Occ=0.000000D+00 E= 1.144860D+00
MO Center= -3.9D-01, 4.5D-05, -1.3D-04, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.176555 1 V fyzz 77 1.566281 1 V fyyz
88 -1.044191 1 V fyzz 87 -0.771209 1 V fyyz
76 -0.724973 1 V fyyy 79 -0.523883 1 V fzzz
86 0.354732 1 V fyyy 113 -0.329873 1 V gxyzz
89 0.236537 1 V fzzz 112 -0.170589 1 V gxyyz
Vector 78 Occ=0.000000D+00 E= 1.170227D+00
MO Center= -6.3D-01, -9.4D-05, 3.2D-04, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 9.003429 1 V dxz 38 8.909002 1 V dxz
107 -6.554364 1 V gxxxz 112 -5.881180 1 V gxyyz
114 -5.893285 1 V gxzzz 17 -4.978857 1 V pz
20 3.776086 1 V pz 31 -2.924625 1 V dxy
37 -2.893964 1 V dxy 44 2.532278 1 V dxz
Vector 79 Occ=0.000000D+00 E= 1.171033D+00
MO Center= -6.0D-01, 9.7D-05, -2.9D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -3.586405 1 V gxxxx 30 3.549906 1 V dxx
36 3.509498 1 V dxx 4 3.459918 1 V s
48 -2.870279 1 V dxx 39 -2.734613 1 V dyy
83 2.683727 1 V fxyy 85 2.669046 1 V fxzz
41 -2.634365 1 V dzz 18 -2.391518 1 V px
Vector 80 Occ=0.000000D+00 E= 1.171834D+00
MO Center= -6.4D-01, 1.4D-05, -5.2D-05, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 8.958451 1 V dxy 37 8.857160 1 V dxy
106 -6.544676 1 V gxxxy 111 -5.858604 1 V gxyyy
113 -5.864093 1 V gxyzz 16 -4.816032 1 V py
19 3.616939 1 V py 32 2.909881 1 V dxz
38 2.876968 1 V dxz 43 2.516663 1 V dxy
Vector 81 Occ=0.000000D+00 E= 1.182103D+00
MO Center= -2.4D-01, -4.3D-05, 1.2D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 7.529103 1 V dyz 40 7.358631 1 V dyz
109 -5.248833 1 V gxxyz 116 -5.220749 1 V gyyyz
118 -5.223112 1 V gyzzz 33 -2.749786 1 V dyy
35 2.750716 1 V dzz 39 -2.687428 1 V dyy
41 2.688527 1 V dzz 46 2.087189 1 V dyz
Vector 82 Occ=0.000000D+00 E= 1.182617D+00
MO Center= -2.4D-01, 5.5D-07, 6.3D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 5.503519 1 V dyz 40 5.380496 1 V dyz
35 -3.817090 1 V dzz 109 -3.835533 1 V gxxyz
116 -3.811047 1 V gyyyz 118 -3.821862 1 V gyzzz
41 -3.755265 1 V dzz 33 3.716153 1 V dyy
39 3.609575 1 V dyy 108 -2.634194 1 V gxxyy
Vector 83 Occ=0.000000D+00 E= 1.383047D+00
MO Center= 4.9D-03, -3.6D-06, 1.2D-05, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 3.451169 1 V gxyzz 16 -2.771293 1 V py
111 2.622465 1 V gxyyy 19 2.585517 1 V py
71 1.708023 1 V fxxy 31 -1.563203 1 V dxy
37 -1.468593 1 V dxy 114 1.207532 1 V gxzzz
144 1.000981 2 N dxy 17 -0.903418 1 V pz
Vector 84 Occ=0.000000D+00 E= 1.383980D+00
MO Center= -3.1D-01, 3.8D-06, -8.8D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 5.299777 1 V gxyyz 113 -3.329786 1 V gxyzz
111 1.740998 1 V gxyyy 114 -1.557123 1 V gxzzz
19 0.446916 1 V py 16 -0.426303 1 V py
97 -0.397642 1 V gxyyz 98 0.319101 1 V gxyzz
31 -0.266376 1 V dxy 71 0.266669 1 V fxxy
Vector 85 Occ=0.000000D+00 E= 1.384151D+00
MO Center= -3.2D-01, 8.1D-07, 1.6D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 5.266152 1 V gxyzz 112 3.648813 1 V gxyyz
111 -1.665066 1 V gxyyy 114 -1.475272 1 V gxzzz
98 -0.406653 1 V gxyzz 97 -0.307093 1 V gxyyz
17 0.285524 1 V pz 72 -0.156723 1 V fxxz
20 -0.153078 1 V pz 96 0.138016 1 V gxyyy
Vector 86 Occ=0.000000D+00 E= 1.387534D+00
MO Center= 2.4D-02, -8.0D-06, 2.3D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.126457 1 V gxyyz 17 -2.820749 1 V pz
114 2.749012 1 V gxzzz 20 2.560437 1 V pz
72 1.708244 1 V fxxz 32 -1.534693 1 V dxz
38 -1.441578 1 V dxz 111 -1.058150 1 V gxyyy
145 1.020083 2 N dxz 16 0.919573 1 V py
Vector 87 Occ=0.000000D+00 E= 1.395193D+00
MO Center= -3.5D-01, -1.2D-05, 3.6D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.370968 1 V gyyzz 116 0.944168 1 V gyyyz
118 -0.929927 1 V gyzzz 115 -0.731340 1 V gyyyy
119 -0.726090 1 V gzzzz 102 -0.336820 1 V gyyzz
103 0.074430 1 V gyzzz 101 -0.072107 1 V gyyyz
4 0.063497 1 V s 104 0.059880 1 V gzzzz
Vector 88 Occ=0.000000D+00 E= 1.395269D+00
MO Center= -3.5D-01, -1.1D-05, 3.2D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 2.921450 1 V gyyyz 118 -2.906750 1 V gyzzz
117 -1.398576 1 V gyyzz 115 0.242874 1 V gyyyy
119 0.232719 1 V gzzzz 103 0.229144 1 V gyzzz
101 -0.226509 1 V gyyyz 4 0.142015 1 V s
7 0.124675 1 V s 102 0.123637 1 V gyyzz
Vector 89 Occ=0.000000D+00 E= 1.408149D+00
MO Center= -1.6D-01, -1.2D-05, 3.5D-05, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 18.626719 1 V s 4 17.907630 1 V s
48 -15.454665 1 V dxx 36 -14.679246 1 V dxx
51 -14.053169 1 V dyy 53 -14.057423 1 V dzz
30 -10.919170 1 V dxx 6 -10.015069 1 V s
39 -9.888262 1 V dyy 41 -9.860741 1 V dzz
Vector 90 Occ=0.000000D+00 E= 1.472667D+00
MO Center= -5.8D-01, 3.3D-06, -1.4D-05, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 13.855449 1 V px 80 -9.903088 1 V fxxx
83 -9.661224 1 V fxyy 85 -9.661953 1 V fxzz
15 7.664082 1 V px 12 6.230615 1 V px
73 -4.744826 1 V fxyy 75 -4.731451 1 V fxzz
4 4.505959 1 V s 70 -4.076890 1 V fxxx
Vector 91 Occ=0.000000D+00 E= 1.514380D+00
MO Center= 1.7D-02, 7.7D-06, -2.9D-05, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 20.047612 1 V s 129 -13.306677 2 N s
133 -11.878920 2 N s 30 11.504636 1 V dxx
36 9.549839 1 V dxx 18 9.185712 1 V px
5 -8.613902 1 V s 39 -6.718149 1 V dyy
41 -6.659390 1 V dzz 51 -6.494287 1 V dyy
Vector 92 Occ=0.000000D+00 E= 1.530468D+00
MO Center= -5.4D-02, 1.3D-06, -2.8D-06, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.453897 1 V gxxyz 108 -1.992805 1 V gxxyy
110 1.992855 1 V gxxzz 116 -1.237530 1 V gyyyz
118 -1.239798 1 V gyzzz 147 -0.843270 2 N dyz
40 0.543944 1 V dyz 34 0.495000 1 V dyz
94 -0.452002 1 V gxxyz 115 0.451679 1 V gyyyy
Vector 93 Occ=0.000000D+00 E= 1.531120D+00
MO Center= -5.0D-02, -3.2D-06, 9.6D-06, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.961557 1 V gxxyz 110 -3.080010 1 V gxxzz
108 2.340798 1 V gxxyy 4 1.958306 1 V s
133 -1.145905 2 N s 129 -1.129271 2 N s
18 1.089053 1 V px 30 1.066032 1 V dxx
41 -0.920916 1 V dzz 116 -0.898025 1 V gyyyz
Vector 94 Occ=0.000000D+00 E= 1.541681D+00
MO Center= -3.6D-01, 4.4D-06, 1.0D-06, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 17.408599 1 V py 81 -9.889095 1 V fxxy
86 -9.736611 1 V fyyy 88 -9.736075 1 V fyzz
13 5.781749 1 V py 20 5.373321 1 V pz
71 -4.687042 1 V fxxy 76 -4.645559 1 V fyyy
78 -4.645825 1 V fyzz 82 -3.052489 1 V fxxz
Vector 95 Occ=0.000000D+00 E= 1.541757D+00
MO Center= -3.6D-01, 8.0D-06, -2.6D-05, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 17.420651 1 V pz 82 -9.893252 1 V fxxz
87 -9.737208 1 V fyyz 89 -9.738374 1 V fzzz
14 5.778301 1 V pz 19 -5.377702 1 V py
72 -4.671871 1 V fxxz 77 -4.644933 1 V fyyz
79 -4.642800 1 V fzzz 81 3.053886 1 V fxxy
Vector 96 Occ=0.000000D+00 E= 1.774486D+00
MO Center= 7.4D-01, 6.0D-08, -8.0D-07, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 15.526023 2 N s 4 -7.122307 1 V s
130 -5.378315 2 N px 80 -4.347050 1 V fxxx
6 3.902992 1 V s 125 -3.848262 2 N s
133 3.744237 2 N s 30 -3.481113 1 V dxx
148 -3.053024 2 N dzz 146 -3.031045 2 N dyy
Vector 97 Occ=0.000000D+00 E= 1.906340D+00
MO Center= 3.6D-01, 6.6D-07, -1.6D-06, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 10.230706 1 V py 16 -8.003332 1 V py
111 -3.507561 1 V gxyyy 113 -3.507652 1 V gxyzz
20 3.336791 1 V pz 37 3.258794 1 V dxy
106 3.003478 1 V gxxxy 31 2.856112 1 V dxy
17 -2.610287 1 V pz 144 2.360777 2 N dxy
Vector 98 Occ=0.000000D+00 E= 1.911441D+00
MO Center= 3.7D-01, 5.4D-06, -1.7D-05, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 10.182599 1 V pz 17 -7.957000 1 V pz
112 -3.485683 1 V gxyyz 114 -3.485229 1 V gxzzz
19 -3.321201 1 V py 38 3.240808 1 V dxz
107 3.009218 1 V gxxxz 32 2.836829 1 V dxz
16 2.595326 1 V py 145 2.373077 2 N dxz
Vector 99 Occ=0.000000D+00 E= 1.989036D+00
MO Center= 1.8D+00, 1.9D-06, -6.0D-06, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 10.607019 2 N s 18 -6.371970 1 V px
143 3.940882 2 N dxx 130 -3.802063 2 N px
4 -3.778985 1 V s 30 -3.610961 1 V dxx
36 -2.826281 1 V dxx 12 -2.728968 1 V px
48 -2.343481 1 V dxx 15 -2.189573 1 V px
Vector 100 Occ=0.000000D+00 E= 2.199622D+00
MO Center= 2.7D-01, -1.2D-06, 3.7D-06, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 21.875614 2 N s 30 -14.804845 1 V dxx
36 -14.792200 1 V dxx 18 -14.646372 1 V px
133 14.435990 2 N s 4 -9.685617 1 V s
12 -7.125358 1 V px 15 -6.930202 1 V px
130 -6.548223 2 N px 48 -6.145999 1 V dxx
Vector 101 Occ=0.000000D+00 E= 2.719318D+00
MO Center= -4.6D-01, 4.9D-07, -2.3D-06, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 37.352737 1 V s 5 -24.247902 1 V s
51 -18.499303 1 V dyy 53 -18.497319 1 V dzz
48 -17.528856 1 V dxx 7 16.938136 1 V s
39 -12.638511 1 V dyy 41 -12.650705 1 V dzz
36 -10.710851 1 V dxx 6 -8.003784 1 V s
Vector 102 Occ=0.000000D+00 E= 3.212794D+00
MO Center= -3.5D-01, 3.0D-06, -9.1D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -4.438634 1 V gxxxz 38 4.259243 1 V dxz
32 4.157248 1 V dxz 112 -4.089757 1 V gxyyz
114 -4.093098 1 V gxzzz 106 1.447186 1 V gxxxy
37 -1.388701 1 V dxy 31 -1.355448 1 V dxy
111 1.333099 1 V gxyyy 113 1.337727 1 V gxyzz
Vector 103 Occ=0.000000D+00 E= 3.218134D+00
MO Center= -3.5D-01, 7.0D-08, -1.4D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 -4.411673 1 V gxxxy 37 4.238662 1 V dxy
31 4.138308 1 V dxy 111 -4.083114 1 V gxyyy
113 -4.085896 1 V gxyzz 107 -1.438387 1 V gxxxz
38 1.381975 1 V dxz 32 1.349254 1 V dxz
112 -1.328599 1 V gxyyz 114 -1.332452 1 V gxzzz
Vector 104 Occ=0.000000D+00 E= 3.235129D+00
MO Center= -3.5D-01, 1.5D-06, -5.1D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 2.717962 1 V dyz 34 2.654705 1 V dyz
109 -2.631336 1 V gxxyz 116 -2.614754 1 V gyyyz
118 -2.614784 1 V gyzzz 39 1.848971 1 V dyy
41 -1.856795 1 V dzz 35 -1.817730 1 V dzz
108 -1.820100 1 V gxxyy 33 1.801816 1 V dyy
Vector 105 Occ=0.000000D+00 E= 3.235596D+00
MO Center= -3.5D-01, 1.5D-06, -4.8D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.704004 1 V dyz 34 3.618261 1 V dyz
109 -3.586577 1 V gxxyz 116 -3.564224 1 V gyyyz
118 -3.564225 1 V gyzzz 39 -1.358216 1 V dyy
41 1.358469 1 V dzz 33 -1.326802 1 V dyy
35 1.327016 1 V dzz 108 1.315380 1 V gxxyy
Vector 106 Occ=0.000000D+00 E= 3.262470D+00
MO Center= -4.3D-01, -9.1D-07, 2.1D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 3.086139 1 V gyyzz 4 3.031437 1 V s
105 -3.014731 1 V gxxxx 39 -2.630986 1 V dyy
41 -2.594496 1 V dzz 30 2.502164 1 V dxx
36 2.140276 1 V dxx 33 -2.087297 1 V dyy
35 -2.052844 1 V dzz 48 -1.901199 1 V dxx
Vector 107 Occ=0.000000D+00 E= 3.415714D+00
MO Center= -2.3D-01, 1.1D-05, -2.5D-05, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -7.667801 1 V fxxx 73 -7.198465 1 V fxyy
75 -7.200296 1 V fxzz 18 7.047542 1 V px
12 6.316186 1 V px 15 5.334123 1 V px
80 -4.853425 1 V fxxx 83 -4.687874 1 V fxyy
85 -4.689499 1 V fxzz 21 3.863605 1 V px
Vector 108 Occ=0.000000D+00 E= 3.425683D+00
MO Center= -3.4D-01, -1.1D-05, 3.3D-05, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 27.295821 1 V pz 20 -10.600409 1 V pz
16 -8.924748 1 V py 14 7.128176 1 V pz
72 -6.991490 1 V fxxz 77 -6.950360 1 V fyyz
79 -6.949896 1 V fzzz 82 -6.588789 1 V fxxz
87 -6.537490 1 V fyyz 89 -6.537549 1 V fzzz
Vector 109 Occ=0.000000D+00 E= 3.427858D+00
MO Center= -3.4D-01, -3.4D-06, 3.8D-06, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 27.313072 1 V py 19 -10.632496 1 V py
17 8.930438 1 V pz 13 7.125299 1 V py
71 -6.986910 1 V fxxy 76 -6.947012 1 V fyyy
78 -6.946517 1 V fyzz 81 -6.583074 1 V fxxy
86 -6.530353 1 V fyyy 88 -6.530463 1 V fyzz
Vector 110 Occ=0.000000D+00 E= 3.679462D+00
MO Center= 1.3D+00, -1.2D-07, 2.8D-07, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 -1.594116 2 N py 106 1.553567 1 V gxxxy
123 1.219552 2 N py 37 -1.009021 1 V dxy
31 -0.950184 1 V dxy 131 0.932151 2 N py
135 -0.525092 2 N py 128 -0.519705 2 N pz
107 0.506486 1 V gxxxz 16 0.491274 1 V py
Vector 111 Occ=0.000000D+00 E= 3.716994D+00
MO Center= 1.4D+00, -4.5D-06, 1.4D-05, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -1.585987 2 N pz 107 1.492826 1 V gxxxz
124 1.223283 2 N pz 38 -0.967431 1 V dxz
132 0.927637 2 N pz 32 -0.909233 1 V dxz
136 -0.520502 2 N pz 127 0.517055 2 N py
106 -0.486682 1 V gxxxy 82 -0.458946 1 V fxxz
Vector 112 Occ=0.000000D+00 E= 4.272491D+00
MO Center= 4.4D-01, 3.0D-06, -9.1D-06, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 4.356470 1 V s 5 -3.530424 1 V s
105 1.940348 1 V gxxxx 126 1.870185 2 N px
133 -1.824856 2 N s 93 1.613673 1 V gxxyy
95 1.619054 1 V gxxzz 70 1.455857 1 V fxxx
51 -1.247464 1 V dyy 53 -1.247316 1 V dzz
Vector 113 Occ=0.000000D+00 E= 4.589833D+00
MO Center= 1.4D+00, -3.8D-06, 1.2D-05, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.572814 2 N dyz 147 -0.836751 2 N dyz
94 0.625624 1 V gxxyz 140 -0.573214 2 N dyy
142 0.573254 2 N dzz 84 0.410326 1 V fxyz
64 0.341244 1 V fxyz 146 0.304932 2 N dyy
148 -0.305000 2 N dzz 40 0.257114 1 V dyz
Vector 114 Occ=0.000000D+00 E= 4.598205D+00
MO Center= 1.4D+00, -5.9D-06, 1.8D-05, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.152730 1 V s 141 -1.139911 2 N dyz
4 -1.045452 1 V s 140 -0.820143 2 N dyy
142 0.743687 2 N dzz 147 0.604970 2 N dyz
48 0.581405 1 V dxx 129 -0.488151 2 N s
146 0.483606 2 N dyy 6 -0.460703 1 V s
Vector 115 Occ=0.000000D+00 E= 4.639611D+00
MO Center= -3.4D-01, 2.2D-06, -6.9D-06, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.428494 1 V fxyz 63 1.652971 1 V fxyy
65 -1.660312 1 V fxzz 74 -1.107294 1 V fxyz
73 -0.768507 1 V fxyy 75 0.742222 1 V fxzz
84 0.352436 1 V fxyz 94 -0.265963 1 V gxxyz
85 -0.248794 1 V fxzz 83 0.232012 1 V fxyy
Vector 116 Occ=0.000000D+00 E= 4.640083D+00
MO Center= -3.5D-01, 2.5D-06, -7.2D-06, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.321439 1 V fxyz 74 -1.513108 1 V fxyz
63 -1.217197 1 V fxyy 65 1.217213 1 V fxzz
73 0.554536 1 V fxyy 75 -0.554484 1 V fxzz
84 0.489323 1 V fxyz 94 -0.347749 1 V gxxyz
83 -0.179301 1 V fxyy 85 0.179316 1 V fxzz
Vector 117 Occ=0.000000D+00 E= 4.671391D+00
MO Center= -3.6D-01, -1.5D-08, 4.5D-08, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.066715 1 V fyyz 68 -1.463708 1 V fyzz
77 -0.932579 1 V fyyz 69 -0.683172 1 V fzzz
78 0.661185 1 V fyzz 66 0.505342 1 V fyyy
87 0.338297 1 V fyyz 79 0.308511 1 V fzzz
88 -0.236089 1 V fyzz 76 -0.227495 1 V fyyy
Vector 118 Occ=0.000000D+00 E= 4.671432D+00
MO Center= -3.6D-01, 4.6D-08, -1.2D-07, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.059773 1 V fyzz 67 1.485773 1 V fyyz
78 -0.929274 1 V fyzz 66 -0.690479 1 V fyyy
77 -0.671824 1 V fyyz 69 -0.483542 1 V fzzz
88 0.336111 1 V fyzz 76 0.312039 1 V fyyy
87 0.243149 1 V fyyz 79 0.217017 1 V fzzz
Vector 119 Occ=0.000000D+00 E= 4.724420D+00
MO Center= -2.5D-01, 2.7D-06, -9.6D-06, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.300138 1 V fxxz 17 1.607475 1 V pz
20 -1.458099 1 V pz 72 -1.273489 1 V fxxz
92 -0.847788 1 V gxxxz 61 -0.750017 1 V fxxy
99 0.647687 1 V gxzzz 97 0.639503 1 V gxyyz
69 -0.577934 1 V fzzz 67 -0.546549 1 V fyyz
Vector 120 Occ=0.000000D+00 E= 4.726599D+00
MO Center= -1.5D-02, 2.1D-06, -6.8D-06, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.107953 1 V fxxy 71 -1.156291 1 V fxxy
16 1.085647 1 V py 138 -0.871610 2 N dxy
91 -0.842386 1 V gxxxy 62 0.687355 1 V fxxz
19 -0.678936 1 V py 98 0.576136 1 V gxyzz
96 0.569313 1 V gxyyy 81 0.564964 1 V fxxy
Vector 121 Occ=0.000000D+00 E= 4.783444D+00
MO Center= 1.1D+00, 2.2D-08, -7.5D-08, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 3.913351 1 V py 16 -2.794796 1 V py
138 -1.729816 2 N dxy 144 1.606614 2 N dxy
31 1.527982 1 V dxy 37 1.511381 1 V dxy
20 1.275982 1 V pz 61 -1.158648 1 V fxxy
17 -0.911263 1 V pz 111 -0.805617 1 V gxyyy
Vector 122 Occ=0.000000D+00 E= 4.811030D+00
MO Center= 1.3D+00, 9.6D-07, -2.9D-06, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 3.702635 1 V pz 17 -2.541762 1 V pz
139 -1.869794 2 N dxz 145 1.638513 2 N dxz
32 1.596445 1 V dxz 38 1.575835 1 V dxz
19 -1.207268 1 V py 112 -0.886838 1 V gxyyz
114 -0.887371 1 V gxzzz 16 0.828760 1 V py
Vector 123 Occ=0.000000D+00 E= 4.842218D+00
MO Center= 8.0D-01, -1.1D-06, 3.2D-06, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -26.500624 1 V s 4 26.332866 1 V s
48 -11.753864 1 V dxx 51 -10.282511 1 V dyy
53 -10.281449 1 V dzz 6 9.660039 1 V s
7 7.248530 1 V s 108 6.305511 1 V gxxyy
110 6.251782 1 V gxxzz 129 5.396282 2 N s
Vector 124 Occ=0.000000D+00 E= 4.932952D+00
MO Center= -3.5D-01, 1.6D-06, -3.2D-06, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.597473 1 V gxyyz 98 -4.299837 1 V gxyzz
112 -2.232593 1 V gxyyz 99 -1.865061 1 V gxzzz
113 1.711740 1 V gxyzz 96 1.434966 1 V gxyyy
114 0.742797 1 V gxzzz 111 -0.574792 1 V gxyyy
67 0.037253 1 V fyyz 68 -0.029351 1 V fyzz
Vector 125 Occ=0.000000D+00 E= 4.932991D+00
MO Center= -3.5D-01, 1.5D-06, -3.1D-06, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 5.598538 1 V gxyzz 97 4.296185 1 V gxyyz
113 -2.231930 1 V gxyzz 96 -1.863986 1 V gxyyy
112 -1.714620 1 V gxyyz 99 -1.438611 1 V gxzzz
111 0.743666 1 V gxyyy 114 0.572058 1 V gxzzz
68 0.037798 1 V fyzz 67 0.027519 1 V fyyz
Vector 126 Occ=0.000000D+00 E= 4.950817D+00
MO Center= -3.5D-01, -1.3D-06, 3.6D-06, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.411121 1 V gyyyz 103 -3.147929 1 V gyzzz
116 -1.374970 1 V gyyyz 118 1.241905 1 V gyzzz
94 -0.787484 1 V gxxyz 102 0.590579 1 V gyyzz
109 0.346030 1 V gxxyz 117 -0.258247 1 V gyyzz
93 -0.232415 1 V gxxyy 95 0.207137 1 V gxxzz
Vector 127 Occ=0.000000D+00 E= 4.950832D+00
MO Center= -3.5D-01, -1.4D-06, 3.7D-06, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 4.887601 1 V gyyzz 117 -1.974335 1 V gyyzz
100 -0.902284 1 V gyyyy 104 -0.768720 1 V gzzzz
103 0.474565 1 V gyzzz 95 -0.432872 1 V gxxzz
94 -0.429425 1 V gxxyz 93 0.366422 1 V gxxyy
115 0.354851 1 V gyyyy 101 -0.330941 1 V gyyyz
Vector 128 Occ=0.000000D+00 E= 4.963100D+00
MO Center= -3.1D-01, -4.4D-07, 9.9D-07, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.516220 1 V gxxyz 93 3.022462 1 V gxxyy
95 -2.963727 1 V gxxzz 109 -1.975882 1 V gxxyz
110 1.491260 1 V gxxzz 103 -1.130504 1 V gyzzz
108 -1.127791 1 V gxxyy 104 0.566753 1 V gzzzz
5 -0.563190 1 V s 118 0.533462 1 V gyzzz
Vector 129 Occ=0.000000D+00 E= 4.963284D+00
MO Center= -3.1D-01, -6.7D-09, 3.8D-07, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 5.993388 1 V gxxyz 109 -2.619841 1 V gxxyz
93 -2.263944 1 V gxxyy 95 2.255407 1 V gxxzz
103 -1.108598 1 V gyzzz 110 -0.993388 1 V gxxzz
108 0.982192 1 V gxxyy 101 -0.878804 1 V gyyyz
102 0.565043 1 V gyyzz 118 0.551478 1 V gyzzz
Vector 130 Occ=0.000000D+00 E= 5.053989D+00
MO Center= -2.9D-01, -2.2D-06, 6.0D-06, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 3.474097 1 V gxxxz 97 -2.442733 1 V gxyyz
99 -2.429561 1 V gxzzz 20 -2.355823 1 V pz
17 2.048605 1 V pz 107 -1.861766 1 V gxxxz
112 1.735358 1 V gxyyz 114 1.730188 1 V gxzzz
91 -1.132939 1 V gxxxy 38 -0.844887 1 V dxz
Vector 131 Occ=0.000000D+00 E= 5.059087D+00
MO Center= -2.9D-01, -1.4D-06, 4.3D-06, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 3.471894 1 V gxxxy 96 -2.429330 1 V gxyyy
98 -2.430190 1 V gxyzz 19 -2.371553 1 V py
16 2.057401 1 V py 106 -1.860538 1 V gxxxy
111 1.732394 1 V gxyyy 113 1.732686 1 V gxyzz
92 1.132219 1 V gxxxz 37 -0.851011 1 V dxy
Vector 132 Occ=0.000000D+00 E= 5.165896D+00
MO Center= -2.0D-01, -3.3D-07, 9.9D-07, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 7.378603 1 V s 5 -5.061753 1 V s
93 3.916577 1 V gxxyy 95 3.833420 1 V gxxzz
133 -3.660314 2 N s 18 3.319071 1 V px
36 3.040371 1 V dxx 30 2.815149 1 V dxx
129 -2.520990 2 N s 108 -2.191399 1 V gxxyy
Vector 133 Occ=0.000000D+00 E= 5.235854D+00
MO Center= 1.2D-01, 5.2D-08, -1.6D-07, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 44.637754 1 V s 5 -38.996955 1 V s
51 -15.313600 1 V dyy 53 -15.313370 1 V dzz
48 -13.507271 1 V dxx 6 11.107047 1 V s
7 9.991978 1 V s 117 8.695274 1 V gyyzz
18 8.007565 1 V px 108 7.855905 1 V gxxyy
Vector 134 Occ=0.000000D+00 E= 5.567415D+00
MO Center= 5.0D-01, 8.3D-07, -2.6D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -8.909884 1 V s 4 8.855094 1 V s
6 4.074262 1 V s 48 -3.793873 1 V dxx
51 -3.189263 1 V dyy 53 -3.189368 1 V dzz
129 -3.034537 2 N s 133 2.787476 2 N s
70 -2.707532 1 V fxxx 117 2.522966 1 V gyyzz
Vector 135 Occ=0.000000D+00 E= 8.722941D+00
MO Center= -3.4D-01, 1.3D-06, -3.4D-06, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 7.444453 1 V px 70 -4.764756 1 V fxxx
73 -4.569816 1 V fxyy 75 -4.570888 1 V fxzz
18 3.280720 1 V px 21 3.098944 1 V px
63 -2.832328 1 V fxyy 65 -2.829720 1 V fxzz
60 -2.773283 1 V fxxx 15 2.740669 1 V px
Vector 136 Occ=0.000000D+00 E= 8.739293D+00
MO Center= -3.5D-01, -1.1D-06, 3.4D-06, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 20.899158 1 V pz 20 -12.139149 1 V pz
14 7.577171 1 V pz 16 -6.817617 1 V py
72 -4.240388 1 V fxxz 77 -4.244476 1 V fyyz
79 -4.244615 1 V fzzz 19 3.959975 1 V py
82 -3.272941 1 V fxxz 87 -3.285165 1 V fyyz
Vector 137 Occ=0.000000D+00 E= 8.745499D+00
MO Center= -3.5D-01, -1.6D-07, -8.9D-08, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 20.884515 1 V py 19 -12.130528 1 V py
13 7.574342 1 V py 17 6.812877 1 V pz
71 -4.236649 1 V fxxy 76 -4.242011 1 V fyyy
78 -4.242103 1 V fyzz 20 -3.957177 1 V pz
81 -3.270838 1 V fxxy 86 -3.282849 1 V fyyy
Vector 138 Occ=0.000000D+00 E= 1.006706D+01
MO Center= -3.5D-01, 2.2D-07, -5.2D-07, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 8.965537 1 V dyz 35 -6.525184 1 V dzz
33 6.486904 1 V dyy 94 -6.019560 1 V gxxyz
101 -6.019066 1 V gyyyz 103 -6.019701 1 V gyzzz
46 -5.967316 1 V dyz 109 -4.419273 1 V gxxyz
116 -4.419796 1 V gyyyz 118 -4.419732 1 V gyzzz
Vector 139 Occ=0.000000D+00 E= 1.006745D+01
MO Center= -3.5D-01, 9.0D-07, -1.5D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 13.011749 1 V dyz 94 -8.736502 1 V gxxyz
101 -8.736083 1 V gyyyz 103 -8.736313 1 V gyzzz
46 -8.660704 1 V dyz 109 -6.413464 1 V gxxyz
116 -6.414333 1 V gyyyz 118 -6.414298 1 V gyzzz
33 -4.483108 1 V dyy 35 4.482143 1 V dzz
Vector 140 Occ=0.000000D+00 E= 1.008008D+01
MO Center= -3.6D-01, -5.0D-07, 2.3D-07, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 15.236893 1 V dxz 97 -10.154244 1 V gxyyz
99 -10.154396 1 V gxzzz 92 -10.100392 1 V gxxxz
44 -9.999375 1 V dxz 107 -7.709372 1 V gxxxz
112 -7.491597 1 V gxyyz 114 -7.491790 1 V gxzzz
31 -4.965344 1 V dxy 96 3.309011 1 V gxyyy
Vector 141 Occ=0.000000D+00 E= 1.008695D+01
MO Center= -3.6D-01, -5.8D-07, 1.8D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 15.237313 1 V dxy 96 -10.154272 1 V gxyyy
98 -10.154514 1 V gxyzz 91 -10.100608 1 V gxxxy
43 -9.999034 1 V dxy 106 -7.709869 1 V gxxxy
111 -7.491399 1 V gxyyy 113 -7.491411 1 V gxyzz
32 4.965480 1 V dxz 97 -3.308805 1 V gxyyz
Vector 142 Occ=0.000000D+00 E= 1.034935D+01
MO Center= -3.4D-01, -1.2D-07, 3.3D-07, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 10.844038 1 V dxx 102 6.753677 1 V gyyzz
42 -6.215612 1 V dxx 90 -6.123899 1 V gxxxx
117 5.235575 1 V gyyzz 33 -5.124565 1 V dyy
35 -5.119746 1 V dzz 105 -4.848439 1 V gxxxx
4 3.667892 1 V s 100 3.378440 1 V gyyyy
Vector 143 Occ=0.000000D+00 E= 1.192849D+01
MO Center= -3.5D-01, -7.2D-08, 2.3D-07, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 26.971762 1 V s 5 -21.495031 1 V s
4 19.613687 1 V s 30 15.713546 1 V dxx
33 14.923230 1 V dyy 35 14.906779 1 V dzz
36 10.440511 1 V dxx 39 9.706084 1 V dyy
41 9.703978 1 V dzz 93 -8.474062 1 V gxxyy
Vector 144 Occ=0.000000D+00 E= 1.254533D+01
MO Center= 1.4D+00, -1.5D-08, 4.4D-08, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 7.344874 2 N s 125 6.875792 2 N s
137 -3.215404 2 N dxx 140 -3.207579 2 N dyy
142 -3.208026 2 N dzz 146 -2.572427 2 N dyy
148 -2.572350 2 N dzz 143 -2.398635 2 N dxx
6 1.904634 1 V s 121 -1.849965 2 N s
Vector 145 Occ=0.000000D+00 E= 4.967786D+01
MO Center= 1.4D+00, 3.2D-09, -1.0D-08, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 8.102638 2 N s 125 5.125136 2 N s
6 4.794738 1 V s 121 -4.360221 2 N s
33 3.000646 1 V dyy 35 3.000683 1 V dzz
3 -2.649628 1 V s 146 -2.640757 2 N dyy
148 -2.640775 2 N dzz 120 2.609282 2 N s
Vector 146 Occ=0.000000D+00 E= 5.075095D+01
MO Center= -3.4D-01, -1.7D-09, 5.1D-09, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 44.786653 1 V s 4 41.248860 1 V s
30 29.120376 1 V dxx 33 28.429507 1 V dyy
35 28.430012 1 V dzz 2 -22.163508 1 V s
3 -22.171953 1 V s 5 -14.982174 1 V s
93 -10.920110 1 V gxxyy 95 -10.920485 1 V gxxzz
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 9 8 10
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 14 12 13 18 17 15 19 16 20
overlap 0.999 0.992 0.945 0.893 0.986 0.952 0.947 0.969 0.895 0.944
alpha 21 22 23 24 25 26 27 28 29 30
beta 22 21 23 24 26 28 27 25 30 29
overlap 0.968 0.987 0.987 0.995 0.990 0.982 0.959 0.897 0.955 0.899
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 33 35 34 38 37 36 40 39
overlap 0.991 0.986 0.988 0.996 0.998 0.929 0.985 0.962 0.987 0.997
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 44 43 42 45 46 47 49 48 50
overlap 0.968 0.985 0.990 0.998 0.993 1.000 0.998 1.000 0.999 0.996
alpha 51 52 53 54 55 56 57 58 59 60
beta 52 51 53 55 54 56 57 58 60 59
overlap 0.998 0.998 0.998 0.998 0.999 0.996 0.995 0.994 0.997 0.997
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 65 64 67 66 68 70 69
overlap 0.997 0.998 0.999 0.994 0.976 0.993 0.976 0.997 0.954 1.000
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 73 72 77 76 75 74 81 82 80
overlap 0.954 0.999 0.997 0.999 0.998 0.998 0.998 0.998 0.997 0.998
alpha 81 82 83 84 85 86 87 88 89 90
beta 78 79 86 84 85 88 87 83 89 90
overlap 0.999 0.997 0.897 0.948 0.897 0.855 0.855 0.947 0.998 0.998
alpha 91 92 93 94 95 96 97 98 99 100
beta 91 95 92 93 94 96 98 97 99 100
overlap 0.952 0.999 1.000 0.955 0.999 0.999 1.000 1.000 1.000 1.000
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 105 104 103 102 106 108 109 107 111
overlap 1.000 1.000 0.995 1.000 1.000 0.995 1.000 1.000 1.000 1.000
alpha 111 112 113 114 115 116 117 118 119 120
beta 110 112 117 118 116 115 114 113 119 120
overlap 1.000 0.999 0.998 0.999 0.922 0.905 0.892 0.922 0.997 0.944
alpha 121 122 123 124 125 126 127 128 129 130
beta 122 121 123 126 127 124 125 129 128 130
overlap 0.998 0.946 0.984 0.947 0.946 1.000 1.000 0.983 0.980 1.000
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 132 133 134 136 137 135 139 138 140
overlap 1.000 0.996 0.994 0.999 1.000 1.000 1.000 1.000 1.000 1.000
alpha 141 142 143 144 145 146
beta 141 142 143 144 145 146
overlap 1.000 1.000 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 4.0159 (Exact = 3.7500)
center of mass
--------------
x = 0.06608186 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 127.168108735307 0.000000000000
0.000000000000 0.000000000000 127.168108735307
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -16.000000 -13.000000 30.000000
1 1 0 0 -1.907459 -2.065751 -3.633589 3.791881
1 0 1 0 -0.000137 0.000009 -0.000146 0.000000
1 0 0 1 0.000409 -0.000040 0.000449 0.000000
2 2 0 0 -12.061377 -38.956429 -35.717766 62.612818
2 1 1 0 -0.000570 0.000358 -0.000928 0.000000
2 1 0 1 0.001787 -0.001050 0.002837 0.000000
2 0 2 0 -11.734106 -7.079681 -4.654425 0.000000
2 0 1 1 -0.134126 0.230549 -0.364675 0.000000
2 0 0 2 -11.366378 -7.711435 -3.654943 0.000000
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 29
Alpha electrons : 16
Beta electrons : 13
Charge : 1
Spin multiplicity: 4
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 148
number of shells: 36
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.
--- ---------- --------- --------- ---------
V 1.35 112 15.0 590
N 0.65 49 12.0 434
Grid pruning is: on
Number of quadrature shells: 161
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=N1V1 charge=1 mult=4
charge = 1.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 V -0.667544 0.000000 0.000000 -0.057294 0.000001 -0.000002
2 N 2.735055 0.000000 0.000000 0.057294 -0.000001 0.000002
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 12.50 |
----------------------------------------
| WALL | 0.04 | 13.36 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -998.37232160 -4.7D-02 0.05729 0.05729 0.13683 0.23699 9928.5
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 1.80058 0.05729
Restricting large step in mode 1 eval= 1.9D-02 step=-3.1D+00 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=b3lyp formula=N1V1 charge=1 mult=4
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
N 6-311++G(2d,2p) 11 29 5s4p2d
V aug-cc-pVTZ 25 119 8s7p5d3f2g
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 29
Alpha electrons : 16
Beta electrons : 13
Charge : 1
Spin multiplicity: 4
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 148
number of shells: 36
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.
--- ---------- --------- --------- ---------
V 1.35 112 15.0 590
N 0.65 49 12.0 434
Grid pruning is: on
Number of quadrature shells: 161
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 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.49847E-06
Largest S eigenvalue : 2.87154E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
2.50D-06 2.87D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=N1V1 charge=1 mult=4
Time after variat. SCF: 9931.4
Time prior to 1st pass: 9931.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249200
Stack Space remaining (MW): 62.26 62257924
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -998.3724180522 -1.05D+03 1.93D-03 1.26D-02 9938.9
1.39D-03 9.92D-03
d= 0,ls=0.0,diis 2 -998.3788431764 -6.43D-03 5.31D-04 1.27D-03 9946.1
6.12D-04 1.68D-03
d= 0,ls=0.0,diis 3 -998.3782366817 6.06D-04 8.76D-04 7.34D-03 9952.8
2.92D-04 3.27D-03
d= 0,ls=0.0,diis 4 -998.3798242796 -1.59D-03 2.94D-04 2.24D-03 9959.7
2.99D-04 2.09D-03
d= 0,ls=0.0,diis 5 -998.3807537311 -9.29D-04 4.27D-04 1.28D-04 9966.2
3.27D-04 2.92D-04
d= 0,ls=0.0,diis 6 -998.3811773652 -4.24D-04 6.82D-04 5.38D-05 9973.1
4.06D-04 1.43D-05
d= 0,ls=0.0,diis 7 -998.3814214007 -2.44D-04 9.49D-05 2.27D-06 9980.1
8.48D-05 4.19D-06
d= 0,ls=0.0,diis 8 -998.3814315457 -1.01D-05 3.76D-05 5.65D-07 9986.7
3.82D-05 6.16D-07
d= 0,ls=0.0,diis 9 -998.3814331840 -1.64D-06 7.92D-06 1.71D-07 9993.1
8.24D-06 1.72D-07
d= 0,ls=0.0,diis 10 -998.3814333226 -1.39D-07 4.01D-06 7.76D-08 9999.4
1.27D-06 5.94D-08
Total DFT energy = -998.381433322568
One electron energy = -1466.076651071010
Coulomb energy = 467.765740704565
Exchange-Corr. energy = -51.962505581536
Nuclear repulsion energy = 51.891982625413
Numeric. integr. density = 28.999996946708
Total iterative time = 68.0s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.971283D+02
MO Center= -2.7D-01, 6.0D-11, -1.9D-10, r^2= 1.7D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.981039 1 V s 2 -0.201274 1 V s
Vector 2 Occ=1.000000D+00 E=-2.247552D+01
MO Center= -2.7D-01, 7.5D-11, -6.7D-11, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.953534 1 V s 1 0.211330 1 V s
4 -0.158139 1 V s 5 0.154578 1 V s
6 -0.123183 1 V s 36 -0.045667 1 V dxx
3 -0.045023 1 V s 30 -0.045163 1 V dxx
41 -0.037937 1 V dzz 39 -0.037705 1 V dyy
Vector 3 Occ=1.000000D+00 E=-1.898527D+01
MO Center= -2.7D-01, -1.1D-07, 3.4D-07, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.000757 1 V px
Vector 4 Occ=1.000000D+00 E=-1.897711D+01
MO Center= -2.7D-01, 1.0D-07, -3.2D-07, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.951385 1 V pz 10 -0.310197 1 V py
20 0.030543 1 V pz 17 -0.029589 1 V pz
Vector 5 Occ=1.000000D+00 E=-1.897221D+01
MO Center= -2.7D-01, 6.8D-10, -1.1D-09, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.951364 1 V py 11 0.310190 1 V pz
19 0.029830 1 V py 16 -0.028951 1 V py
Vector 6 Occ=1.000000D+00 E=-1.459427D+01
MO Center= 1.4D+00, -8.4D-08, 2.6D-07, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.558913 2 N s 121 0.457935 2 N s
129 0.061648 2 N s
Vector 7 Occ=1.000000D+00 E=-2.903542D+00
MO Center= -2.7D-01, 8.0D-07, -2.5D-06, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.711052 1 V s 4 -0.254345 1 V s
30 0.180683 1 V dxx 35 0.168234 1 V dzz
33 0.164477 1 V dyy 6 -0.137696 1 V s
5 -0.135839 1 V s 36 0.074978 1 V dxx
39 0.063809 1 V dyy 41 0.063516 1 V dzz
Vector 8 Occ=1.000000D+00 E=-1.947468D+00
MO Center= -2.5D-01, -2.0D-05, 6.2D-05, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.005438 1 V px 125 0.045077 2 N s
18 0.034339 1 V px 126 -0.026057 2 N px
Vector 9 Occ=1.000000D+00 E=-1.945330D+00
MO Center= -2.7D-01, 2.1D-05, -6.5D-05, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.957432 1 V pz 13 -0.312139 1 V py
17 -0.126330 1 V pz 20 0.106301 1 V pz
16 0.041185 1 V py 19 -0.034655 1 V py
Vector 10 Occ=1.000000D+00 E=-1.935926D+00
MO Center= -2.7D-01, 5.2D-07, -1.6D-06, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.958122 1 V py 14 0.312365 1 V pz
16 -0.134610 1 V py 19 0.114094 1 V py
17 -0.043886 1 V pz 20 0.037198 1 V pz
Vector 11 Occ=1.000000D+00 E=-9.667385D-01
MO Center= 1.2D+00, -2.5D-05, 7.6D-05, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.595489 2 N s 129 0.299787 2 N s
121 -0.194630 2 N s 12 -0.182351 1 V px
30 0.164561 1 V dxx 120 -0.126334 2 N s
3 -0.098929 1 V s 33 -0.088146 1 V dyy
35 -0.088379 1 V dzz 5 0.056773 1 V s
Vector 12 Occ=1.000000D+00 E=-5.796849D-01
MO Center= 9.4D-01, -1.9D-04, 5.9D-04, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.676431 1 V dxz 128 0.357650 2 N pz
132 0.288491 2 N pz 124 0.238646 2 N pz
31 -0.220551 1 V dxy 127 -0.116615 2 N py
131 -0.094065 2 N py 20 0.079861 1 V pz
123 -0.077813 2 N py 107 0.072812 1 V gxxxz
Vector 13 Occ=1.000000D+00 E=-5.472845D-01
MO Center= 8.3D-01, 2.3D-04, -7.0D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.608454 1 V dxx 35 -0.323754 1 V dzz
126 -0.324979 2 N px 129 -0.253191 2 N s
122 -0.232366 2 N px 33 -0.228992 1 V dyy
130 -0.191617 2 N px 125 -0.150001 2 N s
133 -0.145885 2 N s 5 0.069211 1 V s
Vector 14 Occ=1.000000D+00 E=-5.393567D-01
MO Center= 7.4D-01, 5.3D-06, -1.4D-05, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.867847 1 V dxy 127 0.309724 2 N py
32 0.282975 1 V dxz 131 0.255507 2 N py
123 0.210817 2 N py 128 0.100987 2 N pz
132 0.083309 2 N pz 106 0.080803 1 V gxxxy
19 0.070367 1 V py 124 0.068738 2 N pz
Vector 15 Occ=1.000000D+00 E=-4.787601D-01
MO Center= -2.8D-01, -1.6D-05, 5.0D-05, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.318401 1 V dyz 33 -0.481126 1 V dyy
35 0.481295 1 V dzz 52 0.074969 1 V dyz
109 0.056139 1 V gxxyz 118 0.047457 1 V gyzzz
116 0.044581 1 V gyyyz 46 0.040941 1 V dyz
51 -0.027356 1 V dyy 53 0.027370 1 V dzz
Vector 16 Occ=1.000000D+00 E=-4.778542D-01
MO Center= -2.6D-01, -1.9D-05, 5.7D-05, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.953527 1 V dyz 35 -0.672506 1 V dzz
33 0.633715 1 V dyy 52 0.054613 1 V dyz
4 -0.046370 1 V s 126 0.042633 2 N px
109 0.042328 1 V gxxyz 53 -0.040886 1 V dzz
118 0.037624 1 V gyzzz 130 0.035456 2 N px
Vector 17 Occ=0.000000D+00 E=-3.554203D-01
MO Center= -2.7D-01, 6.3D-06, -2.0D-05, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.513359 1 V s 33 0.364762 1 V dyy
30 -0.362605 1 V dxx 35 0.217330 1 V dzz
3 -0.178292 1 V s 130 -0.133443 2 N px
126 -0.112408 2 N px 34 0.107598 1 V dyz
6 -0.106888 1 V s 15 -0.089273 1 V px
Vector 18 Occ=0.000000D+00 E=-3.250728D-01
MO Center= -1.0D-01, -1.1D-04, 3.4D-04, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.384351 1 V dxz 31 -0.451307 1 V dxy
132 -0.226138 2 N pz 128 -0.205736 2 N pz
20 -0.161166 1 V pz 124 -0.136892 2 N pz
50 0.126483 1 V dxz 131 0.073718 2 N py
17 -0.066745 1 V pz 127 0.067067 2 N py
Vector 19 Occ=0.000000D+00 E=-3.133338D-01
MO Center= 4.2D-02, 9.7D-06, -2.9D-05, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.260045 1 V dxy 32 0.410766 1 V dxz
131 -0.249204 2 N py 127 -0.229339 2 N py
19 -0.170210 1 V py 123 -0.155486 2 N py
49 0.112517 1 V dxy 16 -0.099881 1 V py
132 -0.081243 2 N pz 135 -0.078150 2 N py
Vector 20 Occ=0.000000D+00 E=-2.695346D-01
MO Center= -7.4D-01, 8.5D-05, -2.6D-04, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.537995 1 V dxx 18 -0.317202 1 V px
15 -0.268858 1 V px 33 -0.219312 1 V dyy
130 0.216531 2 N px 126 0.211717 2 N px
35 -0.181504 1 V dzz 4 0.177075 1 V s
122 0.150937 2 N px 7 0.147594 1 V s
Vector 21 Occ=0.000000D+00 E=-1.874673D-01
MO Center= -3.8D-01, -4.0D-05, 1.2D-04, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.604486 1 V pz 20 -0.767240 1 V pz
16 -0.523524 1 V py 32 0.435252 1 V dxz
26 0.360154 1 V pz 19 0.250465 1 V py
132 -0.191090 2 N pz 128 -0.165416 2 N pz
31 -0.141915 1 V dxy 136 -0.126043 2 N pz
Vector 22 Occ=0.000000D+00 E=-1.759284D-01
MO Center= -3.9D-01, -2.6D-05, 7.9D-05, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.687955 1 V py 19 -0.890887 1 V py
17 0.549824 1 V pz 31 0.462583 1 V dxy
25 0.392449 1 V py 20 -0.290068 1 V pz
131 -0.214912 2 N py 127 -0.175275 2 N py
32 0.150804 1 V dxz 135 -0.149576 2 N py
Vector 23 Occ=0.000000D+00 E=-1.204375D-01
MO Center= 1.0D+00, -1.3D-04, 4.2D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.564133 1 V px 7 0.488042 1 V s
129 -0.326973 2 N s 8 0.303442 1 V s
30 0.279135 1 V dxx 33 -0.168633 1 V dyy
35 -0.161725 1 V dzz 125 -0.155586 2 N s
27 0.153072 1 V px 4 -0.117442 1 V s
Vector 24 Occ=0.000000D+00 E=-9.767747D-02
MO Center= -2.9D+00, 7.8D-05, 3.3D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.081881 1 V s 4 -0.449184 1 V s
27 -0.425370 1 V px 24 -0.314282 1 V px
15 0.208663 1 V px 18 0.202974 1 V px
133 -0.157564 2 N s 30 -0.156319 1 V dxx
5 0.106480 1 V s 129 -0.106372 2 N s
Vector 25 Occ=0.000000D+00 E=-7.802648D-02
MO Center= -2.7D-01, -4.4D-04, 1.5D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.059744 1 V dyz 52 0.480837 1 V dyz
57 -0.372688 1 V dyy 59 0.372377 1 V dzz
34 -0.184920 1 V dyz 51 -0.169639 1 V dyy
53 0.168761 1 V dzz 40 0.096574 1 V dyz
33 0.065012 1 V dyy 35 -0.065147 1 V dzz
Vector 26 Occ=0.000000D+00 E=-7.779973D-02
MO Center= -2.6D-01, -5.4D-04, 1.6D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.745762 1 V dyz 59 -0.565144 1 V dzz
57 0.495161 1 V dyy 52 0.334854 1 V dyz
53 -0.258631 1 V dzz 51 0.217933 1 V dyy
34 -0.129126 1 V dyz 8 0.109651 1 V s
33 -0.093569 1 V dyy 35 0.090228 1 V dzz
Vector 27 Occ=0.000000D+00 E=-7.463416D-02
MO Center= 1.4D+00, 5.9D-04, -1.8D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.857763 1 V dxz 29 0.698107 1 V pz
50 0.384262 1 V dxz 55 -0.279626 1 V dxy
28 -0.227428 1 V py 20 -0.181063 1 V pz
32 -0.162162 1 V dxz 49 -0.125226 1 V dxy
17 -0.121821 1 V pz 82 -0.089526 1 V fxxz
Vector 28 Occ=0.000000D+00 E=-7.339759D-02
MO Center= 1.3D+00, 4.7D-04, -1.4D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.828746 1 V dxy 28 0.741754 1 V py
49 0.371269 1 V dxy 56 0.269711 1 V dxz
29 0.241877 1 V pz 19 -0.235456 1 V py
31 -0.155443 1 V dxy 50 0.120885 1 V dxz
81 -0.101783 1 V fxxy 20 -0.075462 1 V pz
Vector 29 Occ=0.000000D+00 E=-7.018367D-02
MO Center= -2.1D+00, -2.4D-04, 5.7D-04, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.247206 1 V pz 56 1.113256 1 V dxz
29 -0.783734 1 V pz 20 -0.737712 1 V pz
50 0.419436 1 V dxz 16 -0.400477 1 V py
55 -0.360833 1 V dxy 26 0.273372 1 V pz
28 0.254630 1 V py 136 -0.250538 2 N pz
Vector 30 Occ=0.000000D+00 E=-6.733375D-02
MO Center= -2.1D+00, -4.8D-04, -2.4D-04, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.175316 1 V dxy 16 1.151190 1 V py
28 -0.792427 1 V py 19 -0.690637 1 V py
49 0.422388 1 V dxy 56 0.381574 1 V dxz
17 0.377797 1 V pz 25 0.370773 1 V py
135 -0.287296 2 N py 29 -0.256908 1 V pz
Vector 31 Occ=0.000000D+00 E=-6.365030D-02
MO Center= 9.9D-01, 6.3D-04, -8.1D-04, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.817194 1 V dxx 57 -0.603722 1 V dyy
8 0.577504 1 V s 59 -0.539452 1 V dzz
133 -0.318729 2 N s 27 0.279748 1 V px
48 0.276027 1 V dxx 129 -0.263872 2 N s
24 0.254494 1 V px 134 -0.223921 2 N px
Vector 32 Occ=0.000000D+00 E=-4.442769D-02
MO Center= 1.8D+00, -6.2D-05, 4.3D-04, r^2= 3.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 5.759487 1 V s 7 -2.146670 1 V s
54 -1.857815 1 V dxx 57 -1.277571 1 V dyy
59 -1.244392 1 V dzz 24 -0.945247 1 V px
27 0.919500 1 V px 53 -0.526043 1 V dzz
51 -0.512933 1 V dyy 48 -0.451317 1 V dxx
Vector 33 Occ=0.000000D+00 E=-3.390181D-02
MO Center= -3.6D+00, 1.2D-05, -1.9D-04, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 6.904055 1 V s 57 -2.266642 1 V dyy
59 -2.275542 1 V dzz 54 -2.009186 1 V dxx
133 -1.996278 2 N s 24 1.974747 1 V px
27 -1.306998 1 V px 4 1.242067 1 V s
7 -0.863722 1 V s 51 -0.743520 1 V dyy
Vector 34 Occ=0.000000D+00 E=-2.069383D-04
MO Center= 3.9D-02, 9.2D-05, -2.6D-04, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 21.403170 1 V pz 20 -16.696167 1 V pz
16 -7.007922 1 V py 19 5.466773 1 V py
26 -3.015857 1 V pz 87 -1.786767 1 V fyyz
82 -1.774890 1 V fxxz 89 -1.779871 1 V fzzz
29 1.543743 1 V pz 23 -1.050593 1 V pz
Vector 35 Occ=0.000000D+00 E= 2.155005D-03
MO Center= 4.8D-02, -9.6D-06, 1.1D-04, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 21.977605 1 V py 19 -17.180958 1 V py
17 7.193107 1 V pz 20 -5.623171 1 V pz
25 -3.030642 1 V py 86 -1.826200 1 V fyyy
81 -1.813359 1 V fxxy 88 -1.819048 1 V fyzz
28 1.523861 1 V py 22 -1.078030 1 V py
Vector 36 Occ=0.000000D+00 E= 1.966564D-02
MO Center= -2.7D-01, 1.0D-05, -9.8D-05, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.905318 1 V dyz 58 -1.521965 1 V dyz
34 -0.818783 1 V dyz 51 -0.627122 1 V dyy
53 0.624708 1 V dzz 57 0.513232 1 V dyy
59 -0.486939 1 V dzz 40 -0.437357 1 V dyz
33 0.273876 1 V dyy 109 0.274450 1 V gxxyz
Vector 37 Occ=0.000000D+00 E= 1.977500D-02
MO Center= -2.4D-01, 2.5D-05, -5.2D-05, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.237291 1 V dyz 59 1.058935 1 V dzz
58 -0.987608 1 V dyz 53 -0.963147 1 V dzz
51 0.923770 1 V dyy 8 -0.705174 1 V s
34 -0.531698 1 V dyz 35 0.515825 1 V dzz
57 -0.447489 1 V dyy 24 0.352886 1 V px
Vector 38 Occ=0.000000D+00 E= 2.975771D-02
MO Center= 4.6D-01, -1.2D-05, 3.8D-05, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 4.422754 1 V s 48 -2.248829 1 V dxx
24 -2.180159 1 V px 57 -2.127850 1 V dyy
59 -1.929073 1 V dzz 133 1.804628 2 N s
54 -1.193649 1 V dxx 4 -0.849189 1 V s
33 -0.851988 1 V dyy 27 0.767140 1 V px
Vector 39 Occ=0.000000D+00 E= 3.340973D-02
MO Center= -4.1D-01, 2.2D-05, -6.0D-05, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 6.563737 1 V pz 20 -5.154014 1 V pz
50 2.820869 1 V dxz 16 -2.139185 1 V py
19 1.679777 1 V py 56 -1.453655 1 V dxz
32 -1.056515 1 V dxz 49 -0.919363 1 V dxy
38 -0.723448 1 V dxz 82 -0.681461 1 V fxxz
Vector 40 Occ=0.000000D+00 E= 3.590580D-02
MO Center= -3.6D-01, 5.2D-05, 2.4D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.286065 1 V py 19 -6.567441 1 V py
49 2.998935 1 V dxy 17 2.700784 1 V pz
20 -2.140579 1 V pz 55 -1.336060 1 V dxy
31 -1.120277 1 V dxy 50 0.977629 1 V dxz
135 -0.921020 2 N py 81 -0.818670 1 V fxxy
Vector 41 Occ=0.000000D+00 E= 3.697203D-02
MO Center= -3.2D-02, -1.1D-04, -1.4D-05, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 9.516685 1 V s 7 6.643704 1 V s
57 -4.292956 1 V dyy 59 -4.267632 1 V dzz
54 -4.222261 1 V dxx 133 -3.451795 2 N s
129 -3.106388 2 N s 53 -2.319847 1 V dzz
51 -2.286540 1 V dyy 18 1.624043 1 V px
Vector 42 Occ=0.000000D+00 E= 5.454047D-02
MO Center= 1.2D+00, -9.4D-04, 2.9D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 6.069994 1 V pz 20 -5.067308 1 V pz
136 -3.115221 2 N pz 50 2.031304 1 V dxz
16 -1.980676 1 V py 26 1.784294 1 V pz
19 1.653452 1 V py 135 1.016248 2 N py
56 0.951799 1 V dxz 49 -0.662743 1 V dxy
Vector 43 Occ=0.000000D+00 E= 5.995462D-02
MO Center= 1.2D+00, -9.5D-04, -3.1D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 5.071561 1 V py 19 -4.281219 1 V py
135 -3.063327 2 N py 25 1.815992 1 V py
49 1.763341 1 V dxy 17 1.654175 1 V pz
20 -1.396425 1 V pz 55 1.058002 1 V dxy
136 -0.999257 2 N pz 26 0.592472 1 V pz
Vector 44 Occ=0.000000D+00 E= 6.074275D-02
MO Center= 1.1D+00, 1.8D-03, -2.4D-03, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 6.743336 1 V s 7 5.004176 1 V s
54 -3.961820 1 V dxx 133 -3.765827 2 N s
4 3.439173 1 V s 134 3.411697 2 N px
59 -2.886688 1 V dzz 57 -2.871459 1 V dyy
51 -2.224109 1 V dyy 53 -2.198488 1 V dzz
Vector 45 Occ=0.000000D+00 E= 9.093816D-02
MO Center= 1.3D-01, 9.3D-05, -2.4D-04, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 8.615425 2 N s 7 -6.070223 1 V s
24 -3.988544 1 V px 8 -2.916458 1 V s
129 -2.369225 2 N s 59 2.083049 1 V dzz
57 2.065402 1 V dyy 4 -1.440412 1 V s
18 -1.191159 1 V px 15 0.996443 1 V px
Vector 46 Occ=0.000000D+00 E= 1.724513D-01
MO Center= -2.3D-01, 1.2D-05, -3.9D-05, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.081737 1 V fxyz 83 -1.122991 1 V fxyy
85 1.122902 1 V fxzz 147 0.070248 2 N dyz
40 0.051002 1 V dyz 64 0.050444 1 V fxyz
34 0.044144 1 V dyz 52 -0.042808 1 V dyz
116 -0.034877 1 V gyyyz 118 -0.033210 1 V gyzzz
Vector 47 Occ=0.000000D+00 E= 1.728060D-01
MO Center= -2.3D-01, 9.0D-06, -2.6D-05, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.243462 1 V fxyz 85 -1.610436 1 V fxzz
83 1.467969 1 V fxyy 133 0.395828 2 N s
129 -0.335123 2 N s 4 -0.157039 1 V s
134 -0.139853 2 N px 7 -0.137281 1 V s
24 -0.121948 1 V px 15 0.104337 1 V px
Vector 48 Occ=0.000000D+00 E= 1.940261D-01
MO Center= -2.8D-01, 1.2D-05, -3.6D-05, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 1.988585 1 V fyzz 17 1.954774 1 V pz
20 -1.622419 1 V pz 87 1.220124 1 V fyyz
16 -0.640478 1 V py 89 -0.634314 1 V fzzz
86 -0.588307 1 V fyyy 19 0.531600 1 V py
82 -0.139839 1 V fxxz 23 -0.096218 1 V pz
Vector 49 Occ=0.000000D+00 E= 1.940940D-01
MO Center= -2.8D-01, 1.2D-05, -3.6D-05, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 1.887782 1 V fyyz 16 1.543593 1 V py
88 -1.528373 1 V fyzz 19 -1.273531 1 V py
89 -0.689311 1 V fzzz 17 0.505688 1 V pz
20 -0.417200 1 V pz 86 0.326209 1 V fyyy
81 -0.100028 1 V fxxy 22 -0.075901 1 V py
Vector 50 Occ=0.000000D+00 E= 2.211424D-01
MO Center= -8.8D-01, -1.2D-03, 3.5D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 22.247124 1 V s 8 10.141883 1 V s
51 -8.460832 1 V dyy 53 -8.469617 1 V dzz
48 -6.289288 1 V dxx 54 -5.985900 1 V dxx
57 -5.997138 1 V dyy 59 -5.995074 1 V dzz
129 -6.002804 2 N s 4 5.286728 1 V s
Vector 51 Occ=0.000000D+00 E= 2.217002D-01
MO Center= -3.0D-01, 1.2D-03, -3.7D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 84.689723 1 V pz 20 -70.684544 1 V pz
16 -27.538612 1 V py 19 22.984651 1 V py
82 -7.722625 1 V fxxz 87 -7.500518 1 V fyyz
89 -7.460874 1 V fzzz 23 -4.245905 1 V pz
26 -3.764175 1 V pz 14 2.949273 1 V pz
Vector 52 Occ=0.000000D+00 E= 2.261084D-01
MO Center= -3.2D-01, 5.9D-05, 8.9D-06, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 84.990900 1 V py 19 -70.911804 1 V py
17 27.638608 1 V pz 20 -23.060042 1 V pz
81 -7.740970 1 V fxxy 86 -7.540927 1 V fyyy
88 -7.511261 1 V fyzz 22 -4.264065 1 V py
25 -3.749830 1 V py 13 2.965190 1 V py
Vector 53 Occ=0.000000D+00 E= 2.584542D-01
MO Center= 4.2D-01, -1.3D-06, 1.5D-06, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 8.723219 2 N s 129 -6.418621 2 N s
4 -4.789320 1 V s 83 -3.934085 1 V fxyy
85 -3.874632 1 V fxzz 134 -3.783529 2 N px
15 2.674667 1 V px 36 2.316650 1 V dxx
5 2.252842 1 V s 24 -1.887886 1 V px
Vector 54 Occ=0.000000D+00 E= 3.075542D-01
MO Center= -2.3D-01, -6.0D-06, 1.8D-05, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 13.010023 1 V pz 20 -10.255147 1 V pz
16 -4.242000 1 V py 19 3.343733 1 V py
50 2.980795 1 V dxz 82 2.970968 1 V fxxz
136 -1.787323 2 N pz 87 -1.763916 1 V fyyz
89 -1.747215 1 V fzzz 132 -1.093986 2 N pz
Vector 55 Occ=0.000000D+00 E= 3.112938D-01
MO Center= -2.5D-01, 7.7D-08, 1.8D-06, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.758689 1 V py 19 -10.055706 1 V py
17 4.160507 1 V pz 20 -3.279113 1 V pz
49 3.099199 1 V dxy 81 2.963914 1 V fxxy
135 -1.783262 2 N py 86 -1.724473 1 V fyyy
88 -1.705328 1 V fyzz 131 -1.098225 2 N py
Vector 56 Occ=0.000000D+00 E= 3.244554D-01
MO Center= -9.1D-01, 3.4D-05, -1.1D-04, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 9.160314 2 N s 4 -6.975527 1 V s
5 3.390508 1 V s 48 -3.210208 1 V dxx
24 -2.925628 1 V px 18 -2.587339 1 V px
35 -2.484736 1 V dzz 33 -2.213603 1 V dyy
36 2.128847 1 V dxx 80 -2.058637 1 V fxxx
Vector 57 Occ=0.000000D+00 E= 3.596704D-01
MO Center= -2.7D-01, 2.8D-06, -1.1D-05, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 5.697977 1 V dyz 34 4.482190 1 V dyz
116 -2.345799 1 V gyyyz 118 -2.339439 1 V gyzzz
109 -2.294647 1 V gxxyz 52 -2.183488 1 V dyz
39 -2.071674 1 V dyy 41 2.071898 1 V dzz
33 -1.629505 1 V dyy 35 1.629960 1 V dzz
Vector 58 Occ=0.000000D+00 E= 3.602665D-01
MO Center= -2.7D-01, 7.5D-07, -2.9D-07, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.136302 1 V dyz 34 3.253386 1 V dyz
39 2.946495 1 V dyy 41 -2.741653 1 V dzz
33 2.393641 1 V dyy 35 -2.080360 1 V dzz
116 -1.711181 1 V gyyyz 118 -1.691242 1 V gyzzz
109 -1.665285 1 V gxxyz 52 -1.584064 1 V dyz
Vector 59 Occ=0.000000D+00 E= 3.946565D-01
MO Center= -2.6D-01, -2.5D-05, 7.8D-05, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 7.510657 1 V dxz 32 5.980542 1 V dxz
17 -5.053635 1 V pz 20 4.617961 1 V pz
107 -3.064780 1 V gxxxz 112 -3.055838 1 V gxyyz
114 -3.035478 1 V gxzzz 50 -2.492685 1 V dxz
37 -2.448781 1 V dxy 44 1.964936 1 V dxz
Vector 60 Occ=0.000000D+00 E= 4.033769D-01
MO Center= -2.2D-01, -7.5D-06, 1.6D-05, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 7.554054 1 V dxy 16 -6.046411 1 V py
31 6.041833 1 V dxy 19 5.448696 1 V py
106 -3.064006 1 V gxxxy 111 -3.069900 1 V gxyyy
113 -3.049476 1 V gxyzz 38 2.462923 1 V dxz
49 -2.344075 1 V dxy 17 -1.971732 1 V pz
Vector 61 Occ=0.000000D+00 E= 5.001268D-01
MO Center= 1.3D+00, 2.8D-05, -8.5D-05, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 10.999965 1 V s 5 -6.321371 1 V s
7 6.043372 1 V s 133 -5.789556 2 N s
51 -4.509724 1 V dyy 53 -4.502647 1 V dzz
80 4.471465 1 V fxxx 48 -3.884170 1 V dxx
15 -3.508609 1 V px 83 2.710573 1 V fxyy
Vector 62 Occ=0.000000D+00 E= 5.633691D-01
MO Center= 1.2D+00, -2.1D-04, 6.4D-04, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 7.955991 2 N s 133 -6.250377 2 N s
125 -3.487677 2 N s 18 3.052426 1 V px
4 -2.859761 1 V s 85 -2.339141 1 V fxzz
83 -2.308385 1 V fxyy 51 2.180501 1 V dyy
53 2.184835 1 V dzz 48 2.086735 1 V dxx
Vector 63 Occ=0.000000D+00 E= 5.979966D-01
MO Center= -1.1D+00, -1.5D-04, 4.3D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.720915 1 V s 4 15.050853 1 V s
48 -12.814925 1 V dxx 51 -12.421065 1 V dyy
53 -12.420334 1 V dzz 5 -8.228643 1 V s
8 6.705209 1 V s 18 5.249265 1 V px
129 -4.481521 2 N s 57 -4.383552 1 V dyy
Vector 64 Occ=0.000000D+00 E= 6.131317D-01
MO Center= 5.4D-01, 9.1D-05, -2.8D-04, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 65.885436 1 V pz 20 -48.596962 1 V pz
16 -21.470357 1 V py 19 15.836518 1 V py
87 -9.840736 1 V fyyz 89 -9.843065 1 V fzzz
82 -9.319703 1 V fxxz 14 3.750343 1 V pz
23 -3.638207 1 V pz 86 3.206585 1 V fyyy
Vector 65 Occ=0.000000D+00 E= 6.242252D-01
MO Center= 2.3D-01, 5.1D-06, 4.6D-06, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 73.676493 1 V py 19 -54.482880 1 V py
17 24.014146 1 V pz 20 -17.758169 1 V pz
86 -10.935686 1 V fyyy 88 -10.939081 1 V fyzz
81 -10.589804 1 V fxxy 13 4.143371 1 V py
22 -4.061297 1 V py 87 -3.561144 1 V fyyz
Vector 66 Occ=0.000000D+00 E= 6.629921D-01
MO Center= 7.2D-01, 1.0D-04, -3.1D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 54.775887 1 V pz 20 -41.954461 1 V pz
16 -17.862105 1 V py 19 13.681074 1 V py
82 -8.337545 1 V fxxz 87 -7.396509 1 V fyyz
89 -7.401976 1 V fzzz 23 -2.939347 1 V pz
81 2.718756 1 V fxxy 14 2.622590 1 V pz
Vector 67 Occ=0.000000D+00 E= 6.818748D-01
MO Center= 1.0D+00, -1.9D-05, 6.4D-05, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 42.665622 1 V py 19 -32.967054 1 V py
17 13.907816 1 V pz 20 -10.746362 1 V pz
81 -6.577719 1 V fxxy 86 -5.624415 1 V fyyy
88 -5.629444 1 V fyzz 22 -2.274493 1 V py
131 2.224513 2 N py 82 -2.144207 1 V fxxz
Vector 68 Occ=0.000000D+00 E= 7.210090D-01
MO Center= 6.8D-01, 1.0D-04, -3.2D-04, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 10.838475 2 N s 4 -9.402452 1 V s
83 -5.563192 1 V fxyy 85 -5.579550 1 V fxzz
7 -5.100086 1 V s 80 -4.454539 1 V fxxx
15 4.285393 1 V px 5 4.198095 1 V s
129 -3.854422 2 N s 36 3.672363 1 V dxx
Vector 69 Occ=0.000000D+00 E= 8.781100D-01
MO Center= 9.0D-01, 6.2D-05, -1.9D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.591523 1 V fxyz 109 -1.428851 1 V gxxyz
147 -1.260386 2 N dyz 74 -0.911584 1 V fxyz
40 0.780065 1 V dyz 34 0.651900 1 V dyz
83 -0.580629 1 V fxyy 85 0.580625 1 V fxzz
108 0.521285 1 V gxxyy 110 -0.521279 1 V gxxzz
Vector 70 Occ=0.000000D+00 E= 8.783217D-01
MO Center= 9.0D-01, 6.3D-05, -1.9D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.160137 1 V fxyz 109 -1.043027 1 V gxxyz
147 -0.919089 2 N dyz 85 -0.909115 1 V fxzz
110 0.789857 1 V gxxzz 4 -0.711732 1 V s
83 0.680880 1 V fxyy 148 0.667871 2 N dzz
74 -0.663678 1 V fxyz 108 -0.639643 1 V gxxyy
Vector 71 Occ=0.000000D+00 E= 1.005314D+00
MO Center= 3.0D-01, 2.1D-05, -6.5D-05, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 3.875253 1 V dxz 32 3.791442 1 V dxz
17 2.873472 1 V pz 114 -2.161394 1 V gxzzz
112 -2.125320 1 V gxyyz 72 -1.665869 1 V fxxz
132 -1.588354 2 N pz 89 -1.570862 1 V fzzz
87 -1.557511 1 V fyyz 82 1.447767 1 V fxxz
Vector 72 Occ=0.000000D+00 E= 1.025929D+00
MO Center= 2.7D-01, -4.0D-05, 1.2D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.551556 1 V dxy 31 3.474359 1 V dxy
16 2.775332 1 V py 113 -2.037994 1 V gxyzz
111 -1.998831 1 V gxyyy 71 -1.712883 1 V fxxy
88 -1.564312 1 V fyzz 131 -1.566805 2 N py
86 -1.542440 1 V fyyy 81 1.474787 1 V fxxy
Vector 73 Occ=0.000000D+00 E= 1.047972D+00
MO Center= -4.4D-01, -5.8D-05, 1.8D-04, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 16.355333 1 V s 133 -13.946328 2 N s
129 -12.377072 2 N s 5 -7.002978 1 V s
18 6.944878 1 V px 53 -4.211005 1 V dzz
51 -4.177959 1 V dyy 80 4.116449 1 V fxxx
6 -3.863413 1 V s 30 3.835741 1 V dxx
Vector 74 Occ=0.000000D+00 E= 1.088692D+00
MO Center= -2.9D-01, -5.6D-06, 1.7D-05, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.181194 1 V fyzz 77 1.531245 1 V fyyz
88 -1.049075 1 V fyzz 87 -0.858775 1 V fyyz
76 -0.714231 1 V fyyy 79 -0.549635 1 V fzzz
86 0.386745 1 V fyyy 112 -0.322282 1 V gxyyz
38 0.299565 1 V dxz 32 0.297502 1 V dxz
Vector 75 Occ=0.000000D+00 E= 1.088737D+00
MO Center= -2.9D-01, -6.2D-06, 1.9D-05, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.161806 1 V fyyz 78 -1.589301 1 V fyzz
87 -1.110804 1 V fyyz 79 -0.733259 1 V fzzz
88 0.670220 1 V fyzz 76 0.491318 1 V fyyy
86 -0.361554 1 V fyyy 89 0.324853 1 V fzzz
37 0.318028 1 V dxy 31 0.315412 1 V dxy
Vector 76 Occ=0.000000D+00 E= 1.106351D+00
MO Center= -3.7D-01, 2.4D-05, -7.1D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.344872 1 V fxyz 109 -1.953291 1 V gxxyz
40 1.418142 1 V dyz 34 1.404327 1 V dyz
84 -1.338215 1 V fxyz 73 -1.221143 1 V fxyy
75 1.221137 1 V fxzz 116 -0.745583 1 V gyyyz
118 -0.736456 1 V gyzzz 108 0.713335 1 V gxxyy
Vector 77 Occ=0.000000D+00 E= 1.107020D+00
MO Center= -3.7D-01, 2.0D-05, -6.3D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 2.434201 1 V fxyz 73 1.671937 1 V fxyy
75 -1.661725 1 V fxzz 109 -1.418608 1 V gxxyz
4 1.040004 1 V s 40 1.020629 1 V dyz
34 1.010725 1 V dyz 110 1.005821 1 V gxxzz
129 -0.996110 2 N s 133 -0.989077 2 N s
Vector 78 Occ=0.000000D+00 E= 1.140184D+00
MO Center= -1.8D-01, 1.4D-05, -4.7D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 7.610936 1 V dyz 40 7.505389 1 V dyz
116 -5.270215 1 V gyyyz 118 -5.294692 1 V gyzzz
109 -5.178394 1 V gxxyz 33 -2.805085 1 V dyy
35 2.805250 1 V dzz 39 -2.765889 1 V dyy
41 2.766638 1 V dzz 46 2.145520 1 V dyz
Vector 79 Occ=0.000000D+00 E= 1.140714D+00
MO Center= -1.8D-01, 1.6D-05, -4.8D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 5.610886 1 V dyz 40 5.532696 1 V dyz
118 -3.932828 1 V gyzzz 35 -3.847465 1 V dzz
41 -3.865105 1 V dzz 116 -3.854675 1 V gyyyz
109 -3.821024 1 V gxxyz 33 3.763827 1 V dyy
39 3.640114 1 V dyy 119 2.654580 1 V gzzzz
Vector 80 Occ=0.000000D+00 E= 1.155526D+00
MO Center= -5.5D-01, -2.7D-05, 8.5D-05, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 9.315318 1 V dxz 38 9.298305 1 V dxz
107 -6.751334 1 V gxxxz 17 -6.705082 1 V pz
114 -6.068599 1 V gxzzz 112 -6.013689 1 V gxyyz
20 5.519254 1 V pz 31 -3.036379 1 V dxy
37 -3.030833 1 V dxy 44 2.655124 1 V dxz
Vector 81 Occ=0.000000D+00 E= 1.159764D+00
MO Center= -5.3D-01, -2.0D-05, 5.9D-05, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 9.411492 1 V dxy 37 9.398075 1 V dxy
16 -6.934609 1 V py 106 -6.773070 1 V gxxxy
113 -6.142192 1 V gxyzz 111 -6.085543 1 V gxyyy
19 5.675246 1 V py 32 3.067747 1 V dxz
38 3.063374 1 V dxz 43 2.684243 1 V dxy
Vector 82 Occ=0.000000D+00 E= 1.209445D+00
MO Center= 1.1D-01, 1.5D-05, -4.6D-05, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 13.839555 1 V s 5 -6.274329 1 V s
129 -5.988039 2 N s 51 -5.167193 1 V dyy
53 -5.178481 1 V dzz 30 5.020703 1 V dxx
133 -5.021894 2 N s 7 4.784962 1 V s
48 -4.634902 1 V dxx 39 -4.467231 1 V dyy
Vector 83 Occ=0.000000D+00 E= 1.357439D+00
MO Center= -2.5D-01, 1.0D-05, -3.1D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 5.257175 1 V gxyzz 112 3.768725 1 V gxyyz
111 -1.740844 1 V gxyyy 114 -1.291908 1 V gxzzz
98 -0.394327 1 V gxyzz 97 -0.276263 1 V gxyyz
20 -0.197881 1 V pz 17 0.128788 1 V pz
96 0.128316 1 V gxyyy 99 0.101688 1 V gxzzz
Vector 84 Occ=0.000000D+00 E= 1.357553D+00
MO Center= -2.5D-01, 1.0D-05, -3.2D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 5.246490 1 V gxyyz 113 -3.803917 1 V gxyzz
114 -1.752347 1 V gxzzz 111 1.257312 1 V gxyyy
97 -0.389359 1 V gxyyz 98 0.291546 1 V gxyzz
19 -0.174609 1 V py 99 0.133286 1 V gxzzz
16 0.119921 1 V py 96 -0.086405 1 V gxyyy
Vector 85 Occ=0.000000D+00 E= 1.364217D+00
MO Center= -2.7D-01, -1.3D-05, 4.1D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 3.056284 1 V gyyyz 118 -2.962513 1 V gyzzz
117 -0.792197 1 V gyyzz 103 0.228746 1 V gyzzz
101 -0.212383 1 V gyyyz 115 0.151758 1 V gyyyy
119 0.103137 1 V gzzzz 34 -0.065612 1 V dyz
40 -0.061919 1 V dyz 109 0.060574 1 V gxxyz
Vector 86 Occ=0.000000D+00 E= 1.364224D+00
MO Center= -2.7D-01, -1.4D-05, 4.2D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.516631 1 V gyyzz 115 -0.774437 1 V gyyyy
119 -0.727750 1 V gzzzz 116 0.571806 1 V gyyyz
118 -0.475318 1 V gyzzz 102 -0.328403 1 V gyyzz
34 -0.067697 1 V dyz 40 -0.063900 1 V dyz
109 0.063394 1 V gxxyz 104 0.060446 1 V gzzzz
Vector 87 Occ=0.000000D+00 E= 1.406131D+00
MO Center= -1.9D-01, 6.8D-06, -2.2D-05, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 20.939838 1 V s 7 17.299702 1 V s
48 -14.065026 1 V dxx 51 -13.867276 1 V dyy
53 -13.873627 1 V dzz 39 -10.790909 1 V dyy
41 -10.768055 1 V dzz 6 -10.257351 1 V s
36 -9.189349 1 V dxx 5 -8.062468 1 V s
Vector 88 Occ=0.000000D+00 E= 1.432086D+00
MO Center= 7.7D-02, 9.8D-06, -3.0D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.278643 1 V gxyyz 20 3.211321 1 V pz
114 3.141593 1 V gxzzz 38 -1.628617 1 V dxz
32 -1.605154 1 V dxz 82 -1.573192 1 V fxxz
17 -1.487321 1 V pz 72 1.172142 1 V fxxz
145 1.168814 2 N dxz 111 -1.082942 1 V gxyyy
Vector 89 Occ=0.000000D+00 E= 1.443002D+00
MO Center= -7.3D-01, -2.0D-05, 6.0D-05, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 11.474275 1 V px 80 -9.428005 1 V fxxx
83 -8.293890 1 V fxyy 85 -8.285957 1 V fxzz
7 6.264014 1 V s 15 6.255057 1 V px
4 6.108370 1 V s 36 -5.969959 1 V dxx
12 5.073031 1 V px 51 -4.601616 1 V dyy
Vector 90 Occ=0.000000D+00 E= 1.447161D+00
MO Center= 9.1D-02, 6.0D-06, -1.9D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 3.549168 1 V py 111 3.226769 1 V gxyyy
113 3.116395 1 V gxyzz 81 -1.835389 1 V fxxy
37 -1.644231 1 V dxy 31 -1.617003 1 V dxy
16 -1.229905 1 V py 20 1.157311 1 V pz
112 1.157950 1 V gxyyz 144 1.162555 2 N dxy
Vector 91 Occ=0.000000D+00 E= 1.507659D+00
MO Center= -2.7D-01, 2.6D-05, -8.1D-05, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 16.372980 1 V pz 82 -9.889096 1 V fxxz
87 -9.813458 1 V fyyz 89 -9.818194 1 V fzzz
14 5.722526 1 V pz 19 -5.336496 1 V py
72 -4.700765 1 V fxxz 77 -4.538450 1 V fyyz
79 -4.531198 1 V fzzz 17 3.755730 1 V pz
Vector 92 Occ=0.000000D+00 E= 1.515878D+00
MO Center= -2.7D-01, 2.4D-06, -4.6D-06, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 16.450364 1 V py 81 -9.814687 1 V fxxy
86 -9.763232 1 V fyyy 88 -9.767988 1 V fyzz
13 5.698759 1 V py 20 5.362143 1 V pz
71 -4.717115 1 V fxxy 76 -4.519120 1 V fyyy
78 -4.511514 1 V fyzz 16 3.575646 1 V py
Vector 93 Occ=0.000000D+00 E= 1.557826D+00
MO Center= 4.0D-02, -5.3D-06, 1.6D-05, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.735879 1 V gxxyz 108 -2.072762 1 V gxxyy
110 2.073115 1 V gxxzz 116 -1.239365 1 V gyyyz
118 -1.232757 1 V gyzzz 147 -1.048470 2 N dyz
74 0.598021 1 V fxyz 40 0.587613 1 V dyz
84 0.530351 1 V fxyz 34 0.523383 1 V dyz
Vector 94 Occ=0.000000D+00 E= 1.558141D+00
MO Center= 4.0D-02, -5.1D-06, 1.6D-05, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.142272 1 V gxxyz 108 2.904617 1 V gxxyy
110 -2.826404 1 V gxxzz 116 -0.904008 1 V gyyyz
118 -0.884226 1 V gyzzz 147 -0.757453 2 N dyz
115 -0.617165 1 V gyyyy 119 0.619850 1 V gzzzz
129 -0.616427 2 N s 148 0.605820 2 N dzz
Vector 95 Occ=0.000000D+00 E= 1.722995D+00
MO Center= 4.8D-01, 1.7D-06, -5.0D-06, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 10.878067 1 V px 133 -8.434313 2 N s
36 8.327566 1 V dxx 30 7.221220 1 V dxx
83 -6.442505 1 V fxyy 85 -6.458897 1 V fxzz
4 5.326794 1 V s 5 -4.438352 1 V s
15 4.193791 1 V px 12 4.099305 1 V px
Vector 96 Occ=0.000000D+00 E= 1.894436D+00
MO Center= 1.1D+00, -5.0D-05, 1.5D-04, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 19.821586 2 N s 4 -17.061512 1 V s
129 16.740219 2 N s 30 -11.979831 1 V dxx
18 -10.890206 1 V px 36 -9.020400 1 V dxx
130 -8.164478 2 N px 6 6.364990 1 V s
12 -5.624040 1 V px 5 4.903588 1 V s
Vector 97 Occ=0.000000D+00 E= 1.931786D+00
MO Center= 4.9D-01, -1.0D-04, 3.2D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 11.498781 1 V pz 17 -9.349330 1 V pz
107 3.907100 1 V gxxxz 19 -3.749313 1 V py
38 3.219990 1 V dxz 16 3.048463 1 V py
112 -2.999960 1 V gxyyz 114 -2.996827 1 V gxzzz
145 2.954442 2 N dxz 32 2.901846 1 V dxz
Vector 98 Occ=0.000000D+00 E= 1.948409D+00
MO Center= 5.1D-01, -3.0D-06, 8.3D-06, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 11.444109 1 V py 16 -9.306674 1 V py
106 3.919465 1 V gxxxy 20 3.731508 1 V pz
37 3.171729 1 V dxy 17 -3.034565 1 V pz
144 2.969544 2 N dxy 111 -2.945736 1 V gxyyy
113 -2.941960 1 V gxyzz 31 2.855096 1 V dxy
Vector 99 Occ=0.000000D+00 E= 1.956874D+00
MO Center= 1.0D+00, 1.3D-04, -4.1D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 15.464442 2 N s 4 -8.931261 1 V s
30 -5.950127 1 V dxx 36 -5.744207 1 V dxx
125 -5.257650 2 N s 5 4.933099 1 V s
105 4.941946 1 V gxxxx 143 -4.112163 2 N dxx
146 -3.241098 2 N dyy 148 -3.225559 2 N dzz
Vector 100 Occ=0.000000D+00 E= 2.545416D+00
MO Center= 1.0D-01, -1.4D-06, 4.3D-06, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 35.141285 2 N s 133 30.112362 2 N s
30 -24.256803 1 V dxx 18 -23.686647 1 V px
36 -22.906556 1 V dxx 4 -17.338751 1 V s
12 -11.399310 1 V px 130 -10.286608 2 N px
48 -10.192663 1 V dxx 15 -8.720780 1 V px
Vector 101 Occ=0.000000D+00 E= 2.685934D+00
MO Center= -3.1D-01, 3.7D-06, -1.1D-05, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 39.002065 1 V s 5 -24.337327 1 V s
51 -18.343255 1 V dyy 53 -18.340863 1 V dzz
48 -16.571105 1 V dxx 7 16.311798 1 V s
39 -12.633027 1 V dyy 41 -12.652198 1 V dzz
36 -8.876603 1 V dxx 6 -8.756903 1 V s
Vector 102 Occ=0.000000D+00 E= 3.158127D+00
MO Center= -2.7D-01, -6.7D-06, 2.1D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 2.705111 1 V dyz 34 2.637991 1 V dyz
109 -2.610722 1 V gxxyz 116 -2.586801 1 V gyyyz
118 -2.588826 1 V gyzzz 41 -2.430866 1 V dzz
35 -2.173815 1 V dzz 119 2.091716 1 V gzzzz
108 -1.990372 1 V gxxyy 110 1.622925 1 V gxxzz
Vector 103 Occ=0.000000D+00 E= 3.158163D+00
MO Center= -2.7D-01, 1.6D-06, -5.2D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.801543 1 V dyz 34 3.707286 1 V dyz
109 -3.668195 1 V gxxyz 116 -3.636518 1 V gyyyz
118 -3.637202 1 V gyzzz 39 -1.376368 1 V dyy
41 1.371147 1 V dzz 33 -1.341179 1 V dyy
35 1.338205 1 V dzz 108 1.324774 1 V gxxyy
Vector 104 Occ=0.000000D+00 E= 3.166380D+00
MO Center= -3.0D-01, 4.1D-05, -1.3D-04, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -4.593437 1 V gxxxz 38 4.489157 1 V dxz
32 4.351837 1 V dxz 112 -4.233893 1 V gxyyz
114 -4.234192 1 V gxzzz 106 1.496964 1 V gxxxy
37 -1.462985 1 V dxy 31 -1.418232 1 V dxy
111 1.379765 1 V gxyyy 113 1.380187 1 V gxyzz
Vector 105 Occ=0.000000D+00 E= 3.172614D+00
MO Center= -3.0D-01, 4.2D-07, -1.7D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 -4.609968 1 V gxxxy 37 4.502004 1 V dxy
31 4.369195 1 V dxy 111 -4.240106 1 V gxyyy
113 -4.241006 1 V gxyzz 107 -1.502364 1 V gxxxz
38 1.467174 1 V dxz 32 1.423894 1 V dxz
112 -1.380965 1 V gxyyz 114 -1.382206 1 V gxzzz
Vector 106 Occ=0.000000D+00 E= 3.180001D+00
MO Center= -1.4D-01, -3.5D-05, 1.1D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 7.739588 2 N s 4 -6.984219 1 V s
30 -5.214445 1 V dxx 36 -4.514659 1 V dxx
18 -3.990101 1 V px 39 3.879576 1 V dyy
105 3.747752 1 V gxxxx 117 -3.736796 1 V gyyzz
41 3.224162 1 V dzz 133 3.069635 2 N s
Vector 107 Occ=0.000000D+00 E= 3.370888D+00
MO Center= -2.6D-01, 2.1D-05, -6.3D-05, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 27.171630 1 V pz 20 -10.434803 1 V pz
16 -8.859663 1 V py 14 7.127421 1 V pz
72 -7.088275 1 V fxxz 77 -6.957097 1 V fyyz
79 -6.957569 1 V fzzz 82 -6.646011 1 V fxxz
87 -6.560407 1 V fyyz 89 -6.560235 1 V fzzz
Vector 108 Occ=0.000000D+00 E= 3.380396D+00
MO Center= -2.5D-01, -2.0D-06, 6.4D-06, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 27.151590 1 V py 19 -10.428170 1 V py
17 8.853005 1 V pz 13 7.123584 1 V py
71 -7.083637 1 V fxxy 76 -6.955306 1 V fyyy
78 -6.955869 1 V fyzz 81 -6.638974 1 V fxxy
86 -6.553544 1 V fyyy 88 -6.553324 1 V fyzz
Vector 109 Occ=0.000000D+00 E= 3.407212D+00
MO Center= -3.2D-01, -2.5D-05, 7.8D-05, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 9.651451 1 V px 70 -8.168684 1 V fxxx
12 7.655117 1 V px 73 -7.592625 1 V fxyy
75 -7.592516 1 V fxzz 15 6.799081 1 V px
83 -5.918666 1 V fxyy 85 -5.917167 1 V fxzz
80 -5.305405 1 V fxxx 21 3.603815 1 V px
Vector 110 Occ=0.000000D+00 E= 3.731677D+00
MO Center= 1.2D+00, 1.1D-05, -3.3D-05, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.137121 1 V pz 107 2.045177 1 V gxxxz
128 -1.694439 2 N pz 124 1.219081 2 N pz
38 -0.951066 1 V dxz 87 -0.838613 1 V fyyz
89 -0.838878 1 V fzzz 32 -0.804798 1 V dxz
82 -0.755733 1 V fxxz 132 0.754360 2 N pz
Vector 111 Occ=0.000000D+00 E= 3.774138D+00
MO Center= 1.2D+00, 7.0D-07, -2.2D-06, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.038012 1 V py 106 1.997201 1 V gxxxy
127 -1.687841 2 N py 123 1.218713 2 N py
37 -0.922530 1 V dxy 86 -0.801647 1 V fyyy
88 -0.801948 1 V fyzz 31 -0.777397 1 V dxy
131 0.752479 2 N py 81 -0.716850 1 V fxxy
Vector 112 Occ=0.000000D+00 E= 4.515781D+00
MO Center= 2.4D-01, -1.0D-06, 3.1D-06, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.922924 1 V s 5 -3.638763 1 V s
95 2.400823 1 V gxxzz 93 2.205774 1 V gxxyy
129 2.053284 2 N s 6 1.574237 1 V s
126 1.301622 2 N px 51 -1.293915 1 V dyy
53 -1.296113 1 V dzz 48 -1.277242 1 V dxx
Vector 113 Occ=0.000000D+00 E= 4.554509D+00
MO Center= -2.8D-01, 1.1D-06, -3.5D-06, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.196265 1 V fyzz 67 1.266313 1 V fyyz
78 -1.010894 1 V fyzz 66 -0.726920 1 V fyyy
77 -0.587708 1 V fyyz 69 -0.433754 1 V fzzz
88 0.368454 1 V fyzz 76 0.336934 1 V fyyy
87 0.209404 1 V fyyz 79 0.196161 1 V fzzz
Vector 114 Occ=0.000000D+00 E= 4.554512D+00
MO Center= -2.8D-01, 1.1D-06, -3.4D-06, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.188455 1 V fyyz 68 -1.284129 1 V fyzz
77 -1.011031 1 V fyyz 69 -0.734727 1 V fzzz
78 0.587443 1 V fyzz 66 0.415933 1 V fyyy
87 0.364719 1 V fyyz 79 0.336802 1 V fzzz
88 -0.217908 1 V fyzz 76 -0.196429 1 V fyyy
Vector 115 Occ=0.000000D+00 E= 4.562109D+00
MO Center= 4.4D-01, 5.1D-06, -1.6D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.460405 1 V fxyz 74 -1.212667 1 V fxyz
141 -1.063875 2 N dyz 63 -0.903886 1 V fxyy
65 0.903386 1 V fxzz 94 -0.731268 1 V gxxyz
147 0.644848 2 N dyz 73 0.445202 1 V fxyy
75 -0.445409 1 V fxzz 140 0.389654 2 N dyy
Vector 116 Occ=0.000000D+00 E= 4.563226D+00
MO Center= 3.3D-01, 6.7D-06, -2.0D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.884348 1 V fxyz 63 1.390916 1 V fxyy
65 -1.180690 1 V fxzz 74 -0.921860 1 V fxyz
141 -0.711381 2 N dyz 75 0.670295 1 V fxzz
93 -0.662811 1 V gxxyy 73 -0.587572 1 V fxyy
94 -0.506080 1 V gxxyz 140 -0.486961 2 N dyy
Vector 117 Occ=0.000000D+00 E= 4.567587D+00
MO Center= 6.1D-01, 6.7D-07, -1.9D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.245837 1 V fxyz 141 1.164358 2 N dyz
74 -0.966079 1 V fxyz 63 -0.829923 1 V fxyy
65 0.831576 1 V fxzz 84 0.641438 1 V fxyz
147 -0.610554 2 N dyz 140 -0.432281 2 N dyy
142 0.432429 2 N dzz 73 0.357660 1 V fxyy
Vector 118 Occ=0.000000D+00 E= 4.567916D+00
MO Center= 6.7D-01, 3.7D-08, -2.8D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.569992 1 V fxyz 65 -1.157673 1 V fxzz
63 0.954905 1 V fxyy 141 0.886993 2 N dyz
5 0.726653 1 V s 74 -0.670429 1 V fxyz
4 -0.621798 1 V s 142 -0.607988 2 N dzz
140 0.589757 2 N dyy 73 -0.503820 1 V fxyy
Vector 119 Occ=0.000000D+00 E= 4.667432D+00
MO Center= 5.4D-01, -5.3D-06, 1.6D-05, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 3.667041 1 V pz 17 -2.208959 1 V pz
145 1.552967 2 N dxz 62 -1.496581 1 V fxxz
139 -1.377483 2 N dxz 99 -1.225461 1 V gxzzz
97 -1.204455 1 V gxyyz 19 -1.196062 1 V py
32 1.167148 1 V dxz 92 1.109047 1 V gxxxz
Vector 120 Occ=0.000000D+00 E= 4.689979D+00
MO Center= 3.6D-01, 1.7D-06, -5.2D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 3.729731 1 V py 16 -2.425307 1 V py
61 -1.692006 1 V fxxy 144 1.479622 2 N dxy
98 -1.246137 1 V gxyzz 20 1.216473 1 V pz
96 -1.218365 1 V gxyyy 138 -1.213795 2 N dxy
71 1.165248 1 V fxxy 91 1.160959 1 V gxxxy
Vector 121 Occ=0.000000D+00 E= 4.777011D+00
MO Center= 9.1D-01, -1.0D-05, 3.1D-05, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -28.283149 1 V s 4 27.870792 1 V s
6 11.401643 1 V s 48 -11.237485 1 V dxx
51 -10.141511 1 V dyy 53 -10.140507 1 V dzz
7 6.524591 1 V s 117 5.916914 1 V gyyzz
110 5.193366 1 V gxxzz 108 5.139069 1 V gxxyy
Vector 122 Occ=0.000000D+00 E= 4.791858D+00
MO Center= 4.2D-01, 9.4D-06, -2.9D-05, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.251028 1 V pz 62 1.911783 1 V fxxz
72 -1.518760 1 V fxxz 20 -1.346049 1 V pz
139 -1.212206 2 N dxz 107 -1.184207 1 V gxxxz
16 -0.734167 1 V py 32 0.640360 1 V dxz
61 -0.623521 1 V fxxy 67 -0.513747 1 V fyyz
Vector 123 Occ=0.000000D+00 E= 4.815999D+00
MO Center= 5.7D-01, -9.4D-06, 2.9D-05, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.085137 1 V py 61 1.746240 1 V fxxy
71 -1.421770 1 V fxxy 138 -1.336925 2 N dxy
106 -1.278453 1 V gxxxy 19 -1.072082 1 V py
31 0.721448 1 V dxy 17 0.680146 1 V pz
62 0.569613 1 V fxxz 37 0.556218 1 V dxy
Vector 124 Occ=0.000000D+00 E= 4.863143D+00
MO Center= -2.7D-01, 8.3D-06, -2.5D-05, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -3.347795 1 V gyzzz 101 3.302478 1 V gyyyz
118 1.345839 1 V gyzzz 116 -1.334831 1 V gyyyz
102 -0.217733 1 V gyyzz 94 0.132954 1 V gxxyz
117 0.085444 1 V gyyzz 109 -0.068133 1 V gxxyz
95 -0.053227 1 V gxxzz 93 0.052888 1 V gxxyy
Vector 125 Occ=0.000000D+00 E= 4.863162D+00
MO Center= -2.7D-01, 8.4D-06, -2.5D-05, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 4.941061 1 V gyyzz 117 -2.049337 1 V gyyzz
104 -0.866087 1 V gzzzz 100 -0.842760 1 V gyyyy
5 0.344868 1 V s 119 0.318435 1 V gzzzz
115 0.312753 1 V gyyyy 3 0.186898 1 V s
103 -0.162641 1 V gyzzz 48 0.130984 1 V dxx
Vector 126 Occ=0.000000D+00 E= 4.865271D+00
MO Center= -2.7D-01, -7.8D-06, 2.4D-05, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 5.791429 1 V gxyzz 97 4.023159 1 V gxyyz
113 -2.331171 1 V gxyzz 96 -1.917460 1 V gxyyy
112 -1.608018 1 V gxyyz 99 -1.379341 1 V gxzzz
111 0.767626 1 V gxyyy 114 0.563662 1 V gxzzz
20 -0.080715 1 V pz 17 0.066968 1 V pz
Vector 127 Occ=0.000000D+00 E= 4.865280D+00
MO Center= -2.7D-01, -8.0D-06, 2.4D-05, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.773110 1 V gxyyz 98 -4.076835 1 V gxyzz
112 -2.317459 1 V gxyyz 99 -1.935777 1 V gxzzz
113 1.648348 1 V gxyzz 96 1.325661 1 V gxyyy
114 0.781391 1 V gxzzz 111 -0.523371 1 V gxyyy
19 -0.081106 1 V py 16 0.063188 1 V py
Vector 128 Occ=0.000000D+00 E= 4.912545D+00
MO Center= -2.3D-01, 3.2D-06, -9.9D-06, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 6.096951 1 V gxxyz 109 -2.811815 1 V gxxyz
93 -2.242051 1 V gxxyy 95 2.244538 1 V gxxzz
108 1.034961 1 V gxxyy 110 -1.034194 1 V gxxzz
101 -1.028494 1 V gyyyz 103 -0.983043 1 V gyzzz
116 0.535024 1 V gyyyz 118 0.516775 1 V gyzzz
Vector 129 Occ=0.000000D+00 E= 4.912903D+00
MO Center= -2.3D-01, 2.9D-06, -8.9D-06, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.484860 1 V gxxyz 95 -3.157753 1 V gxxzz
93 2.936642 1 V gxxyy 109 -2.068245 1 V gxxyz
108 -1.481137 1 V gxxyy 110 1.329369 1 V gxxzz
101 -0.811495 1 V gyyyz 4 -0.727548 1 V s
5 0.664724 1 V s 103 -0.668045 1 V gyzzz
Vector 130 Occ=0.000000D+00 E= 5.006988D+00
MO Center= -6.0D-02, 5.6D-06, -1.7D-05, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 3.581154 1 V pz 92 -3.382680 1 V gxxxz
17 -2.762325 1 V pz 97 2.288284 1 V gxyyz
99 2.208205 1 V gxzzz 112 -1.902646 1 V gxyyz
114 -1.870718 1 V gxzzz 107 1.828060 1 V gxxxz
32 1.396326 1 V dxz 38 1.394873 1 V dxz
Vector 131 Occ=0.000000D+00 E= 5.018968D+00
MO Center= -1.7D-02, -1.3D-06, 4.0D-06, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 3.615829 1 V py 91 -3.346419 1 V gxxxy
16 -2.738486 1 V py 96 2.204652 1 V gxyyy
98 2.126051 1 V gxyzz 111 -1.883443 1 V gxyyy
113 -1.852104 1 V gxyzz 106 1.778598 1 V gxxxy
31 1.444361 1 V dxy 37 1.431515 1 V dxy
Vector 132 Occ=0.000000D+00 E= 5.045535D+00
MO Center= -6.5D-02, -6.0D-06, 1.9D-05, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 6.812794 2 N s 18 -5.135027 1 V px
5 -4.750609 1 V s 108 4.292310 1 V gxxyy
110 4.249412 1 V gxxzz 30 -4.201414 1 V dxx
36 -4.062974 1 V dxx 48 -3.820304 1 V dxx
129 2.907120 2 N s 6 2.686469 1 V s
Vector 133 Occ=0.000000D+00 E= 5.233899D+00
MO Center= 2.7D-01, 1.9D-06, -5.7D-06, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 45.063700 1 V s 5 -37.646349 1 V s
51 -15.398633 1 V dyy 53 -15.398164 1 V dzz
48 -13.187208 1 V dxx 7 10.301731 1 V s
18 10.139605 1 V px 6 8.983189 1 V s
117 8.560586 1 V gyyzz 129 -7.982724 2 N s
Vector 134 Occ=0.000000D+00 E= 5.828344D+00
MO Center= 5.6D-01, -3.0D-06, 9.3D-06, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 14.590027 1 V s 5 -12.971002 1 V s
129 -6.503036 2 N s 6 4.727799 1 V s
51 -4.584502 1 V dyy 53 -4.584241 1 V dzz
48 -4.140197 1 V dxx 36 3.869110 1 V dxx
117 3.674789 1 V gyyzz 70 -3.601755 1 V fxxx
Vector 135 Occ=0.000000D+00 E= 8.669007D+00
MO Center= -2.7D-01, 1.1D-06, -3.4D-06, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 21.022335 1 V pz 20 -12.222606 1 V pz
14 7.597452 1 V pz 16 -6.852958 1 V py
72 -4.280360 1 V fxxz 77 -4.261222 1 V fyyz
79 -4.261518 1 V fzzz 19 3.984384 1 V py
82 -3.298904 1 V fxxz 87 -3.300283 1 V fyyz
Vector 136 Occ=0.000000D+00 E= 8.677591D+00
MO Center= -2.7D-01, 4.4D-08, -1.1D-07, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 21.025597 1 V py 19 -12.227406 1 V py
13 7.597155 1 V py 17 6.854001 1 V pz
71 -4.280234 1 V fxxy 76 -4.261288 1 V fyyy
78 -4.261605 1 V fyzz 20 -3.985932 1 V pz
81 -3.297935 1 V fxxy 86 -3.299336 1 V fyyy
Vector 137 Occ=0.000000D+00 E= 8.711047D+00
MO Center= -2.4D-01, -1.1D-06, 3.5D-06, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 7.715887 1 V px 73 -4.704621 1 V fxyy
75 -4.705122 1 V fxzz 70 -4.659939 1 V fxxx
18 3.792057 1 V px 15 3.281850 1 V px
21 2.958590 1 V px 60 -2.795916 1 V fxxx
63 -2.779800 1 V fxyy 65 -2.778409 1 V fxzz
Vector 138 Occ=0.000000D+00 E= 1.001266D+01
MO Center= -2.7D-01, 5.3D-07, -1.6D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 13.358176 1 V dyz 94 -8.962896 1 V gxxyz
101 -8.968466 1 V gyyyz 103 -8.968229 1 V gyzzz
46 -8.893503 1 V dyz 109 -6.603688 1 V gxxyz
116 -6.585814 1 V gyyyz 118 -6.585992 1 V gyzzz
33 -4.226251 1 V dyy 35 4.217291 1 V dzz
Vector 139 Occ=0.000000D+00 E= 1.001300D+01
MO Center= -2.7D-01, 5.8D-07, -1.8D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 8.443356 1 V dyz 35 -6.745881 1 V dzz
33 6.612090 1 V dyy 94 -5.665216 1 V gxxyz
101 -5.668948 1 V gyyyz 103 -5.668350 1 V gyzzz
46 -5.621340 1 V dyz 104 4.512085 1 V gzzzz
93 -4.481287 1 V gxxyy 95 4.481472 1 V gxxzz
Vector 140 Occ=0.000000D+00 E= 1.004578D+01
MO Center= -2.8D-01, -7.4D-07, 2.3D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 15.281669 1 V dxz 92 -10.122196 1 V gxxxz
97 -10.145434 1 V gxyyz 99 -10.144960 1 V gxzzz
44 -9.975035 1 V dxz 107 -7.751062 1 V gxxxz
112 -7.543710 1 V gxyyz 114 -7.544082 1 V gxzzz
31 -4.984305 1 V dxy 91 3.301480 1 V gxxxy
Vector 141 Occ=0.000000D+00 E= 1.005440D+01
MO Center= -2.8D-01, -6.1D-07, 1.8D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 15.279702 1 V dxy 91 -10.122002 1 V gxxxy
96 -10.145049 1 V gxyyy 98 -10.144494 1 V gxyzz
43 -9.975165 1 V dxy 106 -7.747865 1 V gxxxy
111 -7.542365 1 V gxyyy 113 -7.542772 1 V gxyzz
32 4.983663 1 V dxz 92 -3.301415 1 V gxxxz
Vector 142 Occ=0.000000D+00 E= 1.055313D+01
MO Center= -2.8D-01, -1.6D-07, 5.0D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 11.427946 1 V dxx 102 7.411522 1 V gyyzz
42 -6.615202 1 V dxx 90 -5.932634 1 V gxxxx
33 -5.850687 1 V dyy 35 -5.776768 1 V dzz
129 -5.598513 2 N s 117 5.456381 1 V gyyzz
105 -4.649240 1 V gxxxx 133 -4.258038 2 N s
Vector 143 Occ=0.000000D+00 E= 1.190092D+01
MO Center= -2.9D-01, -1.0D-07, 3.2D-07, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 26.586204 1 V s 5 -21.876850 1 V s
4 20.921907 1 V s 30 17.299772 1 V dxx
33 14.755721 1 V dyy 35 14.728766 1 V dzz
36 11.395240 1 V dxx 39 9.490713 1 V dyy
41 9.488110 1 V dzz 93 -8.574927 1 V gxxyy
Vector 144 Occ=0.000000D+00 E= 1.257237D+01
MO Center= 1.4D+00, 3.7D-09, -8.0D-09, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 8.542396 2 N s 125 6.928528 2 N s
140 -3.228552 2 N dyy 142 -3.226670 2 N dzz
137 -3.197925 2 N dxx 4 -2.889534 1 V s
146 -2.614751 2 N dyy 148 -2.615738 2 N dzz
143 -2.317504 2 N dxx 18 -2.129857 1 V px
Vector 145 Occ=0.000000D+00 E= 5.026913D+01
MO Center= 1.2D+00, 2.2D-09, -5.3D-09, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 13.703449 1 V s 4 8.877419 1 V s
129 8.867594 2 N s 33 8.191748 1 V dyy
35 8.191811 1 V dzz 3 -6.970057 1 V s
2 -6.669092 1 V s 30 6.130393 1 V dxx
125 5.205987 2 N s 121 -4.251589 2 N s
Vector 146 Occ=0.000000D+00 E= 5.083207D+01
MO Center= -1.5D-01, -1.1D-09, 3.7D-09, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 42.761566 1 V s 4 41.398184 1 V s
30 29.428508 1 V dxx 33 27.451195 1 V dyy
35 27.451352 1 V dzz 2 -21.180705 1 V s
3 -20.977078 1 V s 5 -14.992723 1 V s
93 -10.495899 1 V gxxyy 95 -10.495999 1 V gxxzz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.971287D+02
MO Center= -2.7D-01, 2.6D-11, -8.1D-11, r^2= 1.7D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.981037 1 V s 2 -0.201282 1 V s
Vector 2 Occ=1.000000D+00 E=-2.244561D+01
MO Center= -2.7D-01, -2.0D-08, 6.1D-08, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.956575 1 V s 1 0.212355 1 V s
4 -0.144468 1 V s 5 0.137460 1 V s
6 -0.110857 1 V s 30 -0.042413 1 V dxx
36 -0.041161 1 V dxx 3 -0.040571 1 V s
39 -0.032491 1 V dyy 41 -0.032618 1 V dzz
Vector 3 Occ=1.000000D+00 E=-1.897322D+01
MO Center= -2.7D-01, -4.5D-09, 1.3D-08, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.000605 1 V px
Vector 4 Occ=1.000000D+00 E=-1.894416D+01
MO Center= -2.7D-01, 2.3D-08, -6.9D-08, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.951098 1 V pz 10 -0.310106 1 V py
Vector 5 Occ=1.000000D+00 E=-1.894206D+01
MO Center= -2.7D-01, -2.0D-09, 6.7D-09, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.951081 1 V py 11 0.310100 1 V pz
Vector 6 Occ=1.000000D+00 E=-1.458641D+01
MO Center= 1.4D+00, -4.8D-08, 1.5D-07, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.559160 2 N s 121 0.458228 2 N s
129 0.057000 2 N s
Vector 7 Occ=1.000000D+00 E=-2.811572D+00
MO Center= -2.7D-01, 7.6D-07, -2.3D-06, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.700774 1 V s 4 -0.271209 1 V s
30 0.201346 1 V dxx 6 -0.152565 1 V s
35 0.151602 1 V dzz 33 0.149151 1 V dyy
5 -0.110002 1 V s 36 0.063362 1 V dxx
39 0.056878 1 V dyy 41 0.056878 1 V dzz
Vector 8 Occ=1.000000D+00 E=-1.898824D+00
MO Center= -2.6D-01, 7.3D-07, -2.3D-06, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.009504 1 V px 125 0.043525 2 N s
18 0.043162 1 V px 30 0.027135 1 V dxx
126 -0.025823 2 N px
Vector 9 Occ=1.000000D+00 E=-1.816779D+00
MO Center= -2.7D-01, -8.3D-07, 2.6D-06, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.957047 1 V pz 13 -0.311928 1 V py
17 -0.167678 1 V pz 20 0.140670 1 V pz
16 0.054654 1 V py 19 -0.045850 1 V py
Vector 10 Occ=1.000000D+00 E=-1.815545D+00
MO Center= -2.7D-01, 1.5D-07, -4.8D-07, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.957766 1 V py 14 0.312162 1 V pz
16 -0.158834 1 V py 19 0.134061 1 V py
17 -0.051766 1 V pz 20 0.043692 1 V pz
Vector 11 Occ=1.000000D+00 E=-9.281865D-01
MO Center= 1.2D+00, -2.0D-06, 6.3D-06, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.591857 2 N s 129 0.310456 2 N s
121 -0.194620 2 N s 12 -0.182712 1 V px
30 0.159102 1 V dxx 120 -0.126431 2 N s
3 -0.099189 1 V s 35 -0.083031 1 V dzz
33 -0.078043 1 V dyy 4 0.058822 1 V s
Vector 12 Occ=1.000000D+00 E=-5.290690D-01
MO Center= 1.1D+00, 1.5D-04, -4.7D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.514960 1 V dxx 126 -0.368002 2 N px
129 -0.273963 2 N s 122 -0.263388 2 N px
35 -0.225768 1 V dzz 130 -0.219615 2 N px
33 -0.216446 1 V dyy 133 -0.174742 2 N s
125 -0.127719 2 N s 5 0.083788 1 V s
Vector 13 Occ=1.000000D+00 E=-5.276563D-01
MO Center= 9.7D-01, -6.8D-07, 3.0D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.657231 1 V dxy 127 0.349911 2 N py
131 0.292301 2 N py 123 0.239062 2 N py
32 0.214300 1 V dxz 128 0.114092 2 N pz
132 0.095308 2 N pz 106 0.080439 1 V gxxxy
124 0.077948 2 N pz 19 0.076930 1 V py
Vector 14 Occ=0.000000D+00 E=-4.188480D-01
MO Center= 8.2D-01, -1.8D-04, 5.5D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.815222 1 V dxz 128 0.302413 2 N pz
132 0.276232 2 N pz 31 -0.265811 1 V dxy
124 0.206716 2 N pz 127 -0.098606 2 N py
131 -0.090069 2 N py 50 0.087902 1 V dxz
107 0.076252 1 V gxxxz 123 -0.067403 2 N py
Vector 15 Occ=0.000000D+00 E=-3.265650D-01
MO Center= -5.2D-01, -6.6D-05, 2.0D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.616485 1 V s 30 -0.295652 1 V dxx
35 0.287425 1 V dzz 33 0.282492 1 V dyy
3 -0.137027 1 V s 15 -0.127941 1 V px
7 0.096167 1 V s 5 -0.084597 1 V s
6 -0.080516 1 V s 129 -0.074332 2 N s
Vector 16 Occ=0.000000D+00 E=-2.756182D-01
MO Center= -2.5D-01, -3.6D-04, 1.1D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.339234 1 V dxy 32 0.436584 1 V dxz
131 -0.190778 2 N py 16 -0.178898 1 V py
49 0.175913 1 V dxy 127 -0.172111 2 N py
19 -0.123170 1 V py 123 -0.116344 2 N py
135 -0.090614 2 N py 37 0.089881 1 V dxy
Vector 17 Occ=0.000000D+00 E=-2.728691D-01
MO Center= -2.8D-01, -1.0D-04, 2.9D-04, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.973720 1 V dyz 35 -0.668681 1 V dzz
33 0.659331 1 V dyy 52 0.149029 1 V dyz
40 0.108410 1 V dyz 53 -0.104937 1 V dzz
51 0.098271 1 V dyy 41 -0.074181 1 V dzz
39 0.073694 1 V dyy 46 0.055886 1 V dyz
Vector 18 Occ=0.000000D+00 E=-2.726886D-01
MO Center= -2.8D-01, 3.7D-04, -1.1D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.328231 1 V dyz 33 -0.486929 1 V dyy
35 0.486992 1 V dzz 52 0.206360 1 V dyz
40 0.149420 1 V dyz 46 0.076646 1 V dyz
51 -0.075652 1 V dyy 53 0.075626 1 V dzz
39 -0.054785 1 V dyy 41 0.054790 1 V dzz
Vector 19 Occ=0.000000D+00 E=-2.597309D-01
MO Center= -2.4D-01, 1.5D-03, -4.5D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.194621 1 V dxz 31 -0.389478 1 V dxy
17 -0.281661 1 V pz 132 -0.192143 2 N pz
50 0.179049 1 V dxz 128 -0.167332 2 N pz
124 -0.113078 2 N pz 20 -0.104920 1 V pz
136 -0.102401 2 N pz 16 0.092195 1 V py
Vector 20 Occ=0.000000D+00 E=-2.544552D-01
MO Center= -7.8D-01, -1.2D-03, 3.7D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.608814 1 V dxx 18 -0.293820 1 V px
33 -0.271994 1 V dyy 15 -0.253452 1 V px
35 -0.239115 1 V dzz 130 0.199189 2 N px
126 0.181348 2 N px 7 0.136044 1 V s
122 0.131209 2 N px 24 -0.127879 1 V px
Vector 21 Occ=0.000000D+00 E=-1.630273D-01
MO Center= -3.3D-01, -3.9D-05, 1.2D-04, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.714679 1 V py 19 -0.979856 1 V py
31 0.628838 1 V dxy 17 0.557292 1 V pz
25 0.455489 1 V py 20 -0.318046 1 V pz
131 -0.237507 2 N py 32 0.204920 1 V dxz
135 -0.177836 2 N py 127 -0.175902 2 N py
Vector 22 Occ=0.000000D+00 E=-1.512065D-01
MO Center= -2.7D-01, -1.2D-04, 3.5D-04, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.687970 1 V pz 20 -1.013220 1 V pz
32 0.735473 1 V dxz 16 -0.551455 1 V py
26 0.472743 1 V pz 19 0.331420 1 V py
132 -0.272331 2 N pz 31 -0.239573 1 V dxy
136 -0.223383 2 N pz 128 -0.197126 2 N pz
Vector 23 Occ=0.000000D+00 E=-1.145082D-01
MO Center= 1.3D+00, 6.9D-05, -2.3D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.582798 1 V s 24 0.574311 1 V px
8 0.412524 1 V s 129 -0.373516 2 N s
30 0.299426 1 V dxx 33 -0.206682 1 V dyy
133 -0.204060 2 N s 35 -0.194546 1 V dzz
27 0.164028 1 V px 4 -0.145608 1 V s
Vector 24 Occ=0.000000D+00 E=-9.396286D-02
MO Center= -3.0D+00, -2.0D-04, 5.8D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.180384 1 V s 27 -0.472185 1 V px
4 -0.375720 1 V s 24 -0.317171 1 V px
18 0.254062 1 V px 15 0.235180 1 V px
133 -0.195456 2 N s 30 -0.183114 1 V dxx
7 0.170873 1 V s 129 -0.168432 2 N s
Vector 25 Occ=0.000000D+00 E=-7.284000D-02
MO Center= 1.2D+00, -8.9D-04, 2.8D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.136983 1 V dxy 49 0.495589 1 V dxy
28 0.472715 1 V py 56 0.365146 1 V dxz
19 -0.314531 1 V py 31 -0.244570 1 V dxy
50 0.159358 1 V dxz 29 0.149326 1 V pz
16 0.135401 1 V py 81 -0.126293 1 V fxxy
Vector 26 Occ=0.000000D+00 E=-7.087741D-02
MO Center= 1.3D+00, 1.0D-05, -2.9D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.064865 1 V dxz 29 0.574849 1 V pz
50 0.442213 1 V dxz 55 -0.338584 1 V dxy
32 -0.233201 1 V dxz 20 -0.206331 1 V pz
28 -0.186674 1 V py 49 -0.140379 1 V dxy
82 -0.119874 1 V fxxz 26 0.075304 1 V pz
Vector 27 Occ=0.000000D+00 E=-7.054784D-02
MO Center= -2.7D-01, 1.7D-03, -2.6D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.165729 1 V dyz 57 -0.418725 1 V dyy
59 0.417172 1 V dzz 52 0.341744 1 V dyz
34 -0.313812 1 V dyz 51 -0.122961 1 V dyy
53 0.121961 1 V dzz 35 -0.112750 1 V dzz
33 0.112111 1 V dyy 40 0.025306 1 V dyz
Vector 28 Occ=0.000000D+00 E=-6.915218D-02
MO Center= -2.7D-01, -7.9D-04, 2.7D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.839542 1 V dyz 57 0.639003 1 V dyy
59 -0.531881 1 V dzz 52 0.237268 1 V dyz
34 -0.216580 1 V dyz 51 0.180420 1 V dyy
35 0.153750 1 V dzz 53 -0.150322 1 V dzz
33 -0.148088 1 V dyy 8 -0.109386 1 V s
Vector 29 Occ=0.000000D+00 E=-6.437476D-02
MO Center= -1.9D+00, -1.2D-04, 7.5D-06, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.836566 1 V py 19 -1.185845 1 V py
28 -0.997607 1 V py 55 0.849284 1 V dxy
17 0.606339 1 V pz 20 -0.391425 1 V pz
25 0.376958 1 V py 29 -0.329227 1 V pz
49 0.317538 1 V dxy 135 -0.286108 2 N py
Vector 30 Occ=0.000000D+00 E=-6.248789D-02
MO Center= -2.0D+00, 2.2D-03, -6.6D-03, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.704822 1 V pz 20 -1.094491 1 V pz
56 0.989524 1 V dxz 29 -0.957823 1 V pz
16 -0.559683 1 V py 26 0.454681 1 V pz
50 0.369562 1 V dxz 19 0.359262 1 V py
136 -0.346576 2 N pz 55 -0.326408 1 V dxy
Vector 31 Occ=0.000000D+00 E=-6.164435D-02
MO Center= 7.9D-01, -2.1D-03, 6.6D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.847648 1 V dxx 59 -0.617415 1 V dzz
57 -0.559225 1 V dyy 8 0.525652 1 V s
133 -0.298142 2 N s 48 0.255132 1 V dxx
27 0.251995 1 V px 24 0.220396 1 V px
129 -0.220073 2 N s 134 -0.206632 2 N px
Vector 32 Occ=0.000000D+00 E=-4.129846D-02
MO Center= 1.9D+00, 1.3D-04, -3.9D-04, r^2= 4.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 7.004817 1 V s 54 -2.219189 1 V dxx
7 -2.014089 1 V s 59 -1.745350 1 V dzz
57 -1.734642 1 V dyy 24 -0.774535 1 V px
27 0.770286 1 V px 51 -0.725604 1 V dyy
53 -0.711684 1 V dzz 48 -0.644474 1 V dxx
Vector 33 Occ=0.000000D+00 E=-3.063899D-02
MO Center= -3.4D+00, -9.6D-05, 2.7D-04, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 6.505085 1 V s 133 -2.379679 2 N s
57 -2.289796 1 V dyy 59 -2.289897 1 V dzz
24 2.274434 1 V px 54 -1.988656 1 V dxx
27 -1.450315 1 V px 4 1.307347 1 V s
53 -0.802834 1 V dzz 51 -0.792224 1 V dyy
Vector 34 Occ=0.000000D+00 E= 7.527642D-03
MO Center= 1.2D-01, -1.3D-05, 3.4D-05, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 23.158309 1 V py 19 -18.149064 1 V py
17 7.550661 1 V pz 20 -5.917554 1 V pz
25 -3.016458 1 V py 86 -1.924803 1 V fyyy
88 -1.924734 1 V fyzz 81 -1.873379 1 V fxxy
28 1.499455 1 V py 22 -1.146715 1 V py
Vector 35 Occ=0.000000D+00 E= 8.115359D-03
MO Center= 1.1D-01, 2.2D-05, -4.0D-05, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 23.674514 1 V pz 20 -18.563051 1 V pz
16 -7.708700 1 V py 19 6.044213 1 V py
26 -3.029630 1 V pz 87 -1.967479 1 V fyyz
89 -1.964523 1 V fzzz 82 -1.930172 1 V fxxz
29 1.502110 1 V pz 23 -1.172427 1 V pz
Vector 36 Occ=0.000000D+00 E= 3.436065D-02
MO Center= -2.5D-01, -3.0D-06, -9.8D-06, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.952283 1 V dyz 58 -1.398689 1 V dyz
34 -1.091767 1 V dyz 53 0.730590 1 V dzz
51 -0.712613 1 V dyy 40 -0.641004 1 V dyz
57 0.563365 1 V dyy 59 -0.470307 1 V dzz
33 0.418888 1 V dyy 35 -0.388428 1 V dzz
Vector 37 Occ=0.000000D+00 E= 3.542555D-02
MO Center= -9.7D-02, 1.8D-05, -5.0D-05, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.967511 1 V s 57 -2.437662 1 V dyy
7 1.961028 1 V s 54 -1.501994 1 V dxx
53 -1.349137 1 V dzz 52 1.305396 1 V dyz
59 -1.195568 1 V dzz 33 -1.060702 1 V dyy
58 -0.930421 1 V dyz 48 -0.790143 1 V dxx
Vector 38 Occ=0.000000D+00 E= 3.639608D-02
MO Center= 2.8D-01, 6.1D-05, -1.7D-04, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 5.211986 1 V s 59 -2.701472 1 V dzz
57 -2.129554 1 V dyy 48 -2.115564 1 V dxx
24 -1.796055 1 V px 54 -1.691114 1 V dxx
7 1.600610 1 V s 35 -1.094574 1 V dzz
133 1.068623 2 N s 4 -0.755935 1 V s
Vector 39 Occ=0.000000D+00 E= 3.715328D-02
MO Center= -3.7D-01, 2.9D-06, -2.0D-05, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 10.128498 1 V py 19 -8.071456 1 V py
17 3.305945 1 V pz 49 3.038024 1 V dxy
20 -2.634546 1 V pz 55 -1.305583 1 V dxy
31 -1.202448 1 V dxy 135 -0.998768 2 N py
50 0.993178 1 V dxz 81 -0.960897 1 V fxxy
Vector 40 Occ=0.000000D+00 E= 3.889767D-02
MO Center= -3.0D-01, 4.9D-04, -1.5D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 9.367941 1 V pz 20 -7.464428 1 V pz
50 3.179234 1 V dxz 16 -3.066150 1 V py
19 2.443119 1 V py 32 -1.271445 1 V dxz
56 -1.226179 1 V dxz 136 -1.207517 2 N pz
49 -1.039051 1 V dxy 38 -0.920033 1 V dxz
Vector 41 Occ=0.000000D+00 E= 3.953191D-02
MO Center= -8.6D-03, -5.3D-04, 1.6D-03, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 7.667434 1 V s 7 6.066577 1 V s
59 -3.625847 1 V dzz 54 -3.519988 1 V dxx
133 -3.453690 2 N s 57 -3.358806 1 V dyy
129 -3.059329 2 N s 51 -2.279182 1 V dyy
53 -1.899129 1 V dzz 18 1.515126 1 V px
Vector 42 Occ=0.000000D+00 E= 5.907163D-02
MO Center= 1.1D+00, 1.0D-05, -9.0D-06, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.674732 1 V py 19 -3.151254 1 V py
135 -3.032734 2 N py 25 1.932005 1 V py
49 1.726511 1 V dxy 17 1.197929 1 V pz
55 1.068595 1 V dxy 20 -1.027071 1 V pz
136 -0.987117 2 N pz 26 0.628438 1 V pz
Vector 43 Occ=0.000000D+00 E= 6.239869D-02
MO Center= 1.0D+00, 1.8D-03, -5.6D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 6.630344 1 V s 7 4.986591 1 V s
54 -4.011195 1 V dxx 133 -3.474523 2 N s
4 3.366747 1 V s 134 3.273748 2 N px
57 -2.791509 1 V dyy 59 -2.792032 1 V dzz
51 -2.307304 1 V dyy 53 -2.311055 1 V dzz
Vector 44 Occ=0.000000D+00 E= 6.429274D-02
MO Center= 1.1D+00, -1.8D-03, 5.5D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.961965 2 N pz 17 -2.595982 1 V pz
20 2.289831 1 V pz 26 -1.951768 1 V pz
50 -1.496153 1 V dxz 56 -1.140745 1 V dxz
135 -0.963941 2 N py 16 0.843190 1 V py
19 -0.743985 1 V py 25 0.635571 1 V py
Vector 45 Occ=0.000000D+00 E= 9.780126D-02
MO Center= 1.9D-01, 3.8D-05, -1.2D-04, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 9.375971 2 N s 7 -6.753779 1 V s
24 -4.074779 1 V px 8 -3.293857 1 V s
129 -2.468540 2 N s 57 2.262608 1 V dyy
59 2.263990 1 V dzz 4 -1.880668 1 V s
18 -1.321337 1 V px 54 1.287705 1 V dxx
Vector 46 Occ=0.000000D+00 E= 1.788967D-01
MO Center= -2.6D-01, -2.7D-07, 6.8D-07, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.122265 1 V fxyz 83 -1.128198 1 V fxyy
85 1.128715 1 V fxzz 74 -0.070731 1 V fxyz
34 0.064338 1 V dyz 52 -0.060326 1 V dyz
40 0.059341 1 V dyz 147 0.055669 2 N dyz
64 0.047446 1 V fxyz 116 -0.040783 1 V gyyyz
Vector 47 Occ=0.000000D+00 E= 1.806361D-01
MO Center= -2.5D-01, -2.0D-05, 6.2D-05, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.256402 1 V fxyz 83 1.608047 1 V fxyy
85 -1.513472 1 V fxzz 7 -0.212125 1 V s
129 0.150790 2 N s 8 -0.115298 1 V s
53 0.095430 1 V dzz 57 0.073246 1 V dyy
33 0.067408 1 V dyy 133 -0.065179 2 N s
Vector 48 Occ=0.000000D+00 E= 2.055828D-01
MO Center= -2.8D-01, 1.4D-05, -4.4D-05, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 1.939491 1 V fyyz 88 -1.415045 1 V fyzz
89 -0.646632 1 V fzzz 86 0.473672 1 V fyyy
77 -0.052977 1 V fyyz 16 -0.039061 1 V py
78 0.037874 1 V fyzz 19 0.036259 1 V py
67 0.028706 1 V fyyz
Vector 49 Occ=0.000000D+00 E= 2.066679D-01
MO Center= -2.8D-01, -1.7D-06, 4.8D-06, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.382838 1 V pz 20 -1.998895 1 V pz
88 2.006420 1 V fyzz 87 1.205059 1 V fyyz
16 -0.771617 1 V py 89 -0.682298 1 V fzzz
19 0.647185 1 V py 86 -0.577848 1 V fyyy
82 -0.174789 1 V fxxz 23 -0.117742 1 V pz
Vector 50 Occ=0.000000D+00 E= 2.299518D-01
MO Center= -9.7D-01, -2.6D-04, 7.0D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 22.305753 1 V s 8 10.109817 1 V s
51 -8.564218 1 V dyy 53 -8.572712 1 V dzz
129 -6.578418 2 N s 48 -6.522037 1 V dxx
54 -5.966193 1 V dxx 57 -5.994041 1 V dyy
59 -5.990622 1 V dzz 4 4.999568 1 V s
Vector 51 Occ=0.000000D+00 E= 2.349515D-01
MO Center= -3.4D-01, 3.1D-05, 2.0D-05, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 86.476197 1 V py 19 -72.139213 1 V py
17 27.955178 1 V pz 20 -23.320639 1 V pz
81 -7.987159 1 V fxxy 86 -7.725819 1 V fyyy
88 -7.727205 1 V fyzz 22 -4.322746 1 V py
25 -3.742020 1 V py 13 3.024479 1 V py
Vector 52 Occ=0.000000D+00 E= 2.356856D-01
MO Center= -3.2D-01, 2.1D-04, -6.5D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 86.630928 1 V pz 20 -72.253369 1 V pz
16 -28.007745 1 V py 19 23.359306 1 V py
82 -7.956004 1 V fxxz 87 -7.790882 1 V fyyz
89 -7.736432 1 V fzzz 23 -4.330706 1 V pz
26 -3.725222 1 V pz 14 3.034457 1 V pz
Vector 53 Occ=0.000000D+00 E= 2.634115D-01
MO Center= 4.4D-01, -1.4D-06, 6.6D-06, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 8.550521 2 N s 129 -5.877154 2 N s
4 -5.085059 1 V s 85 -3.945074 1 V fxzz
83 -3.915244 1 V fxyy 134 -3.744882 2 N px
15 2.545408 1 V px 5 2.335608 1 V s
36 2.244316 1 V dxx 7 -1.810054 1 V s
Vector 54 Occ=0.000000D+00 E= 3.136344D-01
MO Center= -2.4D-01, 8.2D-06, -2.5D-05, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.998680 1 V py 19 -11.112264 1 V py
17 4.497001 1 V pz 20 -3.569861 1 V pz
49 3.085621 1 V dxy 81 2.877824 1 V fxxy
86 -1.836611 1 V fyyy 88 -1.830679 1 V fyzz
135 -1.787433 2 N py 131 -1.098809 2 N py
Vector 55 Occ=0.000000D+00 E= 3.146933D-01
MO Center= -2.6D-01, 3.0D-05, -9.3D-05, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 12.772785 1 V pz 20 -10.093477 1 V pz
16 -4.104483 1 V py 19 3.243400 1 V py
50 3.087643 1 V dxz 82 3.001126 1 V fxxz
136 -1.754587 2 N pz 87 -1.729067 1 V fyyz
89 -1.714531 1 V fzzz 132 -1.125829 2 N pz
Vector 56 Occ=0.000000D+00 E= 3.352297D-01
MO Center= -8.7D-01, -4.1D-07, 1.5D-06, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 9.695096 2 N s 4 -7.730693 1 V s
5 3.748292 1 V s 24 -2.962040 1 V px
48 -2.880209 1 V dxx 18 -2.702299 1 V px
35 -2.354334 1 V dzz 33 -2.325387 1 V dyy
80 -2.196951 1 V fxxx 36 2.175037 1 V dxx
Vector 57 Occ=0.000000D+00 E= 3.911402D-01
MO Center= -2.7D-01, 8.4D-06, -2.5D-05, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 5.891760 1 V dyz 34 4.584500 1 V dyz
116 -2.497817 1 V gyyyz 118 -2.496772 1 V gyzzz
109 -2.419805 1 V gxxyz 39 -2.172523 1 V dyy
41 2.173409 1 V dzz 52 -2.117353 1 V dyz
33 -1.690431 1 V dyy 35 1.691236 1 V dzz
Vector 58 Occ=0.000000D+00 E= 3.921070D-01
MO Center= -2.7D-01, 2.5D-06, -8.5D-06, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.341042 1 V dyz 34 3.377486 1 V dyz
41 -2.951931 1 V dzz 39 2.933240 1 V dyy
33 2.292297 1 V dyy 35 -2.286588 1 V dzz
116 -1.839159 1 V gyyyz 118 -1.837179 1 V gyzzz
109 -1.783165 1 V gxxyz 52 -1.562467 1 V dyz
Vector 59 Occ=0.000000D+00 E= 4.124181D-01
MO Center= -2.1D-01, 4.2D-06, -1.3D-05, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -7.694328 1 V dxy 16 7.076886 1 V py
19 -6.251455 1 V py 31 -6.137391 1 V dxy
111 3.169282 1 V gxyyy 113 3.170166 1 V gxyzz
106 3.153261 1 V gxxxy 38 -2.505659 1 V dxz
49 2.362291 1 V dxy 17 2.305569 1 V pz
Vector 60 Occ=0.000000D+00 E= 4.157767D-01
MO Center= -2.0D-01, -9.6D-06, 2.9D-05, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 7.733355 1 V dxz 17 -6.987981 1 V pz
20 6.213528 1 V pz 32 6.173594 1 V dxz
112 -3.181990 1 V gxyyz 114 -3.186681 1 V gxzzz
107 -3.162855 1 V gxxxz 37 -2.518532 1 V dxy
50 -2.338667 1 V dxz 16 2.274695 1 V py
Vector 61 Occ=0.000000D+00 E= 5.058611D-01
MO Center= 1.3D+00, -2.9D-06, 8.8D-06, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 10.290117 1 V s 5 -5.972812 1 V s
7 5.197798 1 V s 133 -5.200524 2 N s
80 4.545113 1 V fxxx 53 -4.075556 1 V dzz
51 -4.054979 1 V dyy 15 -3.559078 1 V px
48 -3.576834 1 V dxx 85 2.840934 1 V fxzz
Vector 62 Occ=0.000000D+00 E= 5.715937D-01
MO Center= 1.2D+00, 4.8D-06, -1.5D-05, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 8.118830 2 N s 133 -6.893885 2 N s
125 -3.571311 2 N s 18 3.200860 1 V px
83 -2.137857 1 V fxyy 85 -2.142577 1 V fxzz
143 -1.921350 2 N dxx 24 1.863239 1 V px
146 -1.739995 2 N dyy 148 -1.735899 2 N dzz
Vector 63 Occ=0.000000D+00 E= 6.082097D-01
MO Center= -1.1D+00, 6.8D-07, -4.8D-06, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.714960 1 V s 4 15.340562 1 V s
48 -13.051592 1 V dxx 51 -12.566061 1 V dyy
53 -12.571209 1 V dzz 5 -8.403991 1 V s
8 6.735279 1 V s 18 5.074454 1 V px
129 -4.698625 2 N s 57 -4.389823 1 V dyy
Vector 64 Occ=0.000000D+00 E= 6.314360D-01
MO Center= 4.7D-01, 1.9D-06, -1.3D-06, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 65.428009 1 V py 19 -47.796695 1 V py
17 21.161948 1 V pz 20 -15.458965 1 V pz
86 -10.019171 1 V fyyy 88 -10.019297 1 V fyzz
81 -9.557702 1 V fxxy 13 3.829624 1 V py
22 -3.666434 1 V py 87 -3.240657 1 V fyyz
Vector 65 Occ=0.000000D+00 E= 6.357650D-01
MO Center= 2.8D-01, 4.9D-05, -1.5D-04, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 70.674701 1 V pz 20 -51.805513 1 V pz
16 -22.895156 1 V py 19 16.782814 1 V py
87 -10.730681 1 V fyyz 89 -10.732917 1 V fzzz
82 -10.387434 1 V fxxz 14 4.081856 1 V pz
23 -3.951338 1 V pz 86 3.475819 1 V fyyy
Vector 66 Occ=0.000000D+00 E= 6.837847D-01
MO Center= 7.7D-01, -1.1D-06, 3.0D-06, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 50.984546 1 V py 19 -38.768718 1 V py
17 16.616881 1 V pz 20 -12.635324 1 V pz
81 -7.975002 1 V fxxy 86 -7.039899 1 V fyyy
88 -7.040717 1 V fyzz 22 -2.778853 1 V py
82 -2.598989 1 V fxxz 13 2.498383 1 V py
Vector 67 Occ=0.000000D+00 E= 6.952977D-01
MO Center= 9.6D-01, 4.7D-05, -1.4D-04, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 43.452728 1 V pz 20 -33.242458 1 V pz
16 -14.141601 1 V py 19 10.818816 1 V py
82 -6.816647 1 V fxxz 87 -5.903950 1 V fyyz
89 -5.907100 1 V fzzz 23 -2.356802 1 V pz
81 2.218638 1 V fxxy 132 2.176327 2 N pz
Vector 68 Occ=0.000000D+00 E= 7.309866D-01
MO Center= 6.3D-01, -6.3D-05, 1.9D-04, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 -10.505359 2 N s 4 10.125610 1 V s
83 5.699631 1 V fxyy 85 5.692511 1 V fxzz
7 5.600964 1 V s 80 4.662086 1 V fxxx
5 -4.582767 1 V s 15 -4.391528 1 V px
51 -3.983043 1 V dyy 53 -3.983553 1 V dzz
Vector 69 Occ=0.000000D+00 E= 9.054163D-01
MO Center= 9.2D-01, -1.7D-05, 5.1D-05, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.532237 1 V fxyz 109 -1.501760 1 V gxxyz
147 -1.271332 2 N dyz 40 0.884787 1 V dyz
74 -0.868698 1 V fxyz 34 0.758548 1 V dyz
83 -0.558482 1 V fxyy 85 0.558478 1 V fxzz
108 0.547390 1 V gxxyy 110 -0.547411 1 V gxxzz
Vector 70 Occ=0.000000D+00 E= 9.085562D-01
MO Center= 9.2D-01, -3.3D-05, 1.0D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.118374 1 V fxyz 109 -1.091564 1 V gxxyz
147 -0.925058 2 N dyz 83 0.805510 1 V fxyy
108 -0.774617 1 V gxxyy 85 -0.728686 1 V fxzz
110 0.722882 1 V gxxzz 148 0.643563 2 N dzz
74 -0.639541 1 V fxyz 40 0.631773 1 V dyz
Vector 71 Occ=0.000000D+00 E= 1.038470D+00
MO Center= 3.0D-01, 1.6D-05, -5.0D-05, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.652841 1 V dxy 31 3.581612 1 V dxy
16 3.393596 1 V py 111 -2.050902 1 V gxyyy
113 -2.043288 1 V gxyzz 86 -1.794917 1 V fyyy
88 -1.802318 1 V fyzz 71 -1.703694 1 V fxxy
131 -1.586029 2 N py 144 1.307270 2 N dxy
Vector 72 Occ=0.000000D+00 E= 1.046752D+00
MO Center= 2.9D-01, 3.6D-06, -1.1D-05, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 3.506446 1 V dxz 32 3.434886 1 V dxz
17 3.047641 1 V pz 112 -1.980264 1 V gxyyz
114 -1.971992 1 V gxzzz 89 -1.727427 1 V fzzz
87 -1.717882 1 V fyyz 72 -1.700157 1 V fxxz
132 -1.595546 2 N pz 145 1.309715 2 N dxz
Vector 73 Occ=0.000000D+00 E= 1.067212D+00
MO Center= -4.1D-01, 2.9D-05, -8.9D-05, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 17.100159 1 V s 133 -14.106228 2 N s
129 -12.681546 2 N s 5 -7.345257 1 V s
18 7.289618 1 V px 51 -4.545427 1 V dyy
53 -4.554405 1 V dzz 6 -4.042239 1 V s
30 4.049392 1 V dxx 80 4.055588 1 V fxxx
Vector 74 Occ=0.000000D+00 E= 1.140887D+00
MO Center= -4.2D-01, -6.7D-05, 2.0D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.360455 1 V fxyz 109 -2.272017 1 V gxxyz
34 1.727049 1 V dyz 40 1.721530 1 V dyz
84 -1.354426 1 V fxyz 73 -1.193347 1 V fxyy
75 1.193362 1 V fxzz 116 -0.957511 1 V gyyyz
118 -0.952187 1 V gyzzz 108 0.806518 1 V gxxyy
Vector 75 Occ=0.000000D+00 E= 1.141050D+00
MO Center= -4.2D-01, -7.6D-05, 2.3D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 2.384144 1 V fxyz 73 1.678898 1 V fxyy
75 -1.678196 1 V fxzz 109 -1.621898 1 V gxxyz
34 1.230795 1 V dyz 40 1.227032 1 V dyz
108 -1.148162 1 V gxxyy 110 1.135028 1 V gxxzz
84 -0.959997 1 V fxyz 35 -0.894553 1 V dzz
Vector 76 Occ=0.000000D+00 E= 1.146136D+00
MO Center= -3.0D-01, 1.0D-04, -3.1D-04, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.165946 1 V fyyz 78 -1.587779 1 V fyzz
87 -1.046867 1 V fyyz 88 0.753560 1 V fyzz
79 -0.725031 1 V fzzz 76 0.519969 1 V fyyy
89 0.345847 1 V fzzz 112 -0.293438 1 V gxyyz
86 -0.261839 1 V fyyy 111 -0.178575 1 V gxyyy
Vector 77 Occ=0.000000D+00 E= 1.146377D+00
MO Center= -3.0D-01, 1.1D-04, -3.3D-04, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.171615 1 V fyzz 77 1.570941 1 V fyyz
88 -1.036765 1 V fyzz 87 -0.789364 1 V fyyz
76 -0.719605 1 V fyyy 79 -0.536978 1 V fzzz
86 0.357260 1 V fyyy 112 -0.259303 1 V gxyyz
113 -0.231312 1 V gxyzz 89 0.226984 1 V fzzz
Vector 78 Occ=0.000000D+00 E= 1.173790D+00
MO Center= -5.4D-01, 1.1D-05, -3.4D-05, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 9.283589 1 V dxy 37 9.234104 1 V dxy
16 -6.767436 1 V py 106 -6.781045 1 V gxxxy
111 -5.999852 1 V gxyyy 113 -6.002812 1 V gxyzz
19 5.389933 1 V py 32 3.022959 1 V dxz
38 3.006848 1 V dxz 43 2.629510 1 V dxy
Vector 79 Occ=0.000000D+00 E= 1.175635D+00
MO Center= -5.3D-01, 1.8D-06, -1.5D-06, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 9.345370 1 V dxz 38 9.295565 1 V dxz
17 -6.779842 1 V pz 107 -6.780277 1 V gxxxz
112 -6.044083 1 V gxyyz 114 -6.052712 1 V gxzzz
20 5.503694 1 V pz 31 -3.043033 1 V dxy
37 -3.026813 1 V dxy 44 2.646323 1 V dxz
Vector 80 Occ=0.000000D+00 E= 1.182066D+00
MO Center= -1.6D-01, -3.9D-05, 1.2D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 7.461537 1 V dyz 40 7.286231 1 V dyz
116 -5.203822 1 V gyyyz 118 -5.212354 1 V gyzzz
109 -5.070681 1 V gxxyz 33 -2.747609 1 V dyy
35 2.747885 1 V dzz 39 -2.683039 1 V dyy
41 2.683333 1 V dzz 46 2.067269 1 V dyz
Vector 81 Occ=0.000000D+00 E= 1.182682D+00
MO Center= -1.6D-01, -5.0D-05, 1.5D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 5.497604 1 V dyz 40 5.369807 1 V dyz
118 -3.851863 1 V gyzzz 116 -3.821492 1 V gyyyz
33 3.725865 1 V dyy 35 -3.738560 1 V dzz
109 -3.734963 1 V gxxyz 41 -3.679328 1 V dzz
39 3.611571 1 V dyy 115 -2.603174 1 V gyyyy
Vector 82 Occ=0.000000D+00 E= 1.222135D+00
MO Center= 1.1D-01, 1.7D-05, -5.3D-05, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 13.304383 1 V s 5 -6.072948 1 V s
129 -5.906465 2 N s 30 5.225235 1 V dxx
133 -4.961089 2 N s 51 -4.830366 1 V dyy
53 -4.826767 1 V dzz 7 4.342642 1 V s
48 -4.331536 1 V dxx 41 -4.291937 1 V dzz
Vector 83 Occ=0.000000D+00 E= 1.379353D+00
MO Center= -2.4D-01, 2.6D-06, -7.8D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 5.244948 1 V gxyyz 113 -3.827221 1 V gxyzz
114 -1.756443 1 V gxzzz 111 1.250903 1 V gxyyy
97 -0.413087 1 V gxyyz 98 0.298474 1 V gxyzz
99 0.137285 1 V gxzzz 77 0.104815 1 V fyyz
96 -0.100712 1 V gxyyy 78 -0.080702 1 V fyzz
Vector 84 Occ=0.000000D+00 E= 1.379792D+00
MO Center= -2.4D-01, 2.2D-06, -6.6D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 5.251894 1 V gxyzz 112 3.805127 1 V gxyyz
111 -1.749308 1 V gxyyy 114 -1.272854 1 V gxzzz
98 -0.412983 1 V gxyzz 97 -0.297545 1 V gxyyz
96 0.136952 1 V gxyyy 78 0.112412 1 V fyzz
99 0.101324 1 V gxzzz 87 -0.085246 1 V fyyz
Vector 85 Occ=0.000000D+00 E= 1.396206D+00
MO Center= -2.7D-01, -8.2D-06, 2.5D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.360263 1 V gyyzz 116 0.977535 1 V gyyyz
118 -0.950664 1 V gyzzz 115 -0.730172 1 V gyyyy
119 -0.720529 1 V gzzzz 102 -0.338949 1 V gyyzz
103 0.079002 1 V gyzzz 101 -0.072036 1 V gyyyz
104 0.059360 1 V gzzzz 100 0.056871 1 V gyyyy
Vector 86 Occ=0.000000D+00 E= 1.396334D+00
MO Center= -2.7D-01, -7.7D-06, 2.3D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 2.916798 1 V gyyyz 118 -2.893738 1 V gyzzz
117 -1.423712 1 V gyyzz 115 0.260273 1 V gyyyy
119 0.244157 1 V gzzzz 103 0.230557 1 V gyzzz
101 -0.224496 1 V gyyyz 4 0.186865 1 V s
7 0.143619 1 V s 102 0.132975 1 V gyyzz
Vector 87 Occ=0.000000D+00 E= 1.426981D+00
MO Center= -2.9D-01, -2.3D-05, 7.1D-05, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 21.062444 1 V s 7 17.665037 1 V s
48 -14.419779 1 V dxx 51 -14.115827 1 V dyy
53 -14.120248 1 V dzz 39 -11.058137 1 V dyy
41 -11.031860 1 V dzz 6 -10.534900 1 V s
36 -9.781070 1 V dxx 5 -8.085473 1 V s
Vector 88 Occ=0.000000D+00 E= 1.457975D+00
MO Center= 7.4D-02, 2.2D-07, -2.7D-07, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.304961 1 V gxyyy 113 3.285079 1 V gxyzz
19 3.222190 1 V py 37 -1.781955 1 V dxy
31 -1.759862 1 V dxy 81 -1.599243 1 V fxxy
16 -1.436889 1 V py 144 1.153275 2 N dxy
71 1.117574 1 V fxxy 112 1.096402 1 V gxyyz
Vector 89 Occ=0.000000D+00 E= 1.458245D+00
MO Center= -6.5D-01, -9.2D-06, 2.8D-05, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 11.426120 1 V px 80 -9.375641 1 V fxxx
83 -8.207127 1 V fxyy 85 -8.204113 1 V fxzz
15 6.334043 1 V px 36 -5.190501 1 V dxx
12 5.109858 1 V px 7 5.068358 1 V s
4 4.868276 1 V s 73 -4.213895 1 V fxyy
Vector 90 Occ=0.000000D+00 E= 1.460757D+00
MO Center= 7.9D-02, 1.4D-05, -4.2D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.273167 1 V gxyyz 114 3.258857 1 V gxzzz
20 3.197949 1 V pz 38 -1.719302 1 V dxz
32 -1.697280 1 V dxz 82 -1.533330 1 V fxxz
17 -1.523402 1 V pz 145 1.160014 2 N dxz
72 1.133245 1 V fxxz 111 -1.068330 1 V gxyyy
Vector 91 Occ=0.000000D+00 E= 1.541093D+00
MO Center= -2.7D-01, 1.5D-05, -4.0D-05, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 16.594640 1 V pz 82 -9.602421 1 V fxxz
87 -9.486999 1 V fyyz 89 -9.489028 1 V fzzz
19 -6.455185 1 V py 14 5.612063 1 V pz
72 -4.662998 1 V fxxz 77 -4.501193 1 V fyyz
79 -4.497844 1 V fzzz 81 3.735010 1 V fxxy
Vector 92 Occ=0.000000D+00 E= 1.541170D+00
MO Center= -2.7D-01, -1.3D-06, -2.6D-06, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 16.576474 1 V py 81 -9.596436 1 V fxxy
86 -9.475799 1 V fyyy 88 -9.476054 1 V fyzz
20 6.448888 1 V pz 13 5.607298 1 V py
71 -4.671878 1 V fxxy 76 -4.495586 1 V fyyy
78 -4.494847 1 V fyzz 82 -3.733640 1 V fxxz
Vector 93 Occ=0.000000D+00 E= 1.578215D+00
MO Center= 5.5D-02, 1.3D-06, -4.0D-06, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.675839 1 V gxxyz 108 -2.071701 1 V gxxyy
110 2.071649 1 V gxxzz 116 -1.270553 1 V gyyyz
118 -1.261109 1 V gyzzz 147 -1.049509 2 N dyz
74 0.652859 1 V fxyz 40 0.626303 1 V dyz
34 0.563342 1 V dyz 84 0.509055 1 V fxyz
Vector 94 Occ=0.000000D+00 E= 1.578924D+00
MO Center= 5.7D-02, 3.8D-06, -1.2D-05, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.139609 1 V gxxyz 108 2.856976 1 V gxxyy
110 -2.813736 1 V gxxzz 116 -0.942529 1 V gyyyz
118 -0.907473 1 V gyzzz 147 -0.768110 2 N dyz
115 -0.647142 1 V gyyyy 119 0.619987 1 V gzzzz
146 -0.531883 2 N dyy 148 0.520327 2 N dzz
Vector 95 Occ=0.000000D+00 E= 1.734145D+00
MO Center= 4.8D-01, -1.9D-06, 5.7D-06, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 10.492120 1 V px 36 8.128750 1 V dxx
133 -7.728824 2 N s 30 6.887092 1 V dxx
83 -6.426954 1 V fxyy 85 -6.426393 1 V fxzz
4 4.488871 1 V s 15 4.152387 1 V px
5 -4.131627 1 V s 70 -4.100797 1 V fxxx
Vector 96 Occ=0.000000D+00 E= 1.907400D+00
MO Center= 1.3D+00, -6.6D-06, 2.0D-05, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 20.075888 2 N s 4 -16.533302 1 V s
129 15.203829 2 N s 30 -11.657668 1 V dxx
18 -11.201061 1 V px 36 -8.707717 1 V dxx
130 -8.059372 2 N px 6 6.297101 1 V s
12 -5.708809 1 V px 5 4.604326 1 V s
Vector 97 Occ=0.000000D+00 E= 1.958915D+00
MO Center= 5.0D-01, 2.1D-07, -8.8D-07, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 11.691032 1 V py 16 -9.374030 1 V py
106 3.895364 1 V gxxxy 20 3.809699 1 V pz
37 3.189395 1 V dxy 17 -3.054628 1 V pz
111 -2.973762 1 V gxyyy 113 -2.971321 1 V gxyzz
144 2.943527 2 N dxy 31 2.872316 1 V dxy
Vector 98 Occ=0.000000D+00 E= 1.962838D+00
MO Center= 5.0D-01, 1.4D-04, -4.4D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 11.611368 1 V pz 17 -9.315152 1 V pz
107 3.912711 1 V gxxxz 19 -3.783659 1 V py
38 3.162475 1 V dxz 16 3.035458 1 V py
112 -2.955893 1 V gxyyz 114 -2.952291 1 V gxzzz
145 2.947243 2 N dxz 32 2.845199 1 V dxz
Vector 99 Occ=0.000000D+00 E= 1.967394D+00
MO Center= 8.9D-01, -1.3D-04, 3.9D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 17.651724 2 N s 4 -11.100237 1 V s
30 -7.455728 1 V dxx 36 -6.858423 1 V dxx
125 -5.578881 2 N s 5 5.544898 1 V s
105 5.170272 1 V gxxxx 133 4.001126 2 N s
143 -3.893080 2 N dxx 146 -3.340767 2 N dyy
Vector 100 Occ=0.000000D+00 E= 2.560717D+00
MO Center= 1.1D-01, -2.7D-07, 8.5D-07, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 34.635746 2 N s 133 29.718480 2 N s
30 -24.157864 1 V dxx 18 -23.413540 1 V px
36 -22.938263 1 V dxx 4 -16.205933 1 V s
12 -11.306061 1 V px 48 -10.503192 1 V dxx
130 -10.142586 2 N px 15 -8.752403 1 V px
Vector 101 Occ=0.000000D+00 E= 2.708111D+00
MO Center= -3.1D-01, 1.4D-06, -4.4D-06, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 39.236654 1 V s 5 -24.539023 1 V s
51 -18.208273 1 V dyy 53 -18.207332 1 V dzz
48 -16.273284 1 V dxx 7 16.042454 1 V s
39 -12.413076 1 V dyy 41 -12.418701 1 V dzz
6 -8.527206 1 V s 36 -8.364515 1 V dxx
Vector 102 Occ=0.000000D+00 E= 3.209900D+00
MO Center= -3.0D-01, -6.6D-08, 2.7D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 -4.578397 1 V gxxxy 37 4.436117 1 V dxy
31 4.316739 1 V dxy 111 -4.189540 1 V gxyyy
113 -4.189786 1 V gxyzz 107 -1.492228 1 V gxxxz
38 1.445862 1 V dxz 32 1.406955 1 V dxz
112 -1.365261 1 V gxyyz 114 -1.365599 1 V gxzzz
Vector 103 Occ=0.000000D+00 E= 3.210957D+00
MO Center= -3.0D-01, -6.2D-05, 1.9D-04, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -4.586590 1 V gxxxz 38 4.439841 1 V dxz
32 4.319096 1 V dxz 112 -4.189493 1 V gxyyz
114 -4.190503 1 V gxzzz 106 1.494894 1 V gxxxy
37 -1.447058 1 V dxy 31 -1.407702 1 V dxy
111 1.365361 1 V gxyyy 113 1.366761 1 V gxyzz
Vector 104 Occ=0.000000D+00 E= 3.220042D+00
MO Center= -1.5D-01, 6.6D-05, -2.0D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 7.935707 1 V s 129 -7.610612 2 N s
30 4.963401 1 V dxx 36 4.219122 1 V dxx
18 3.988434 1 V px 117 3.971991 1 V gyyzz
41 -3.893238 1 V dzz 5 -3.737850 1 V s
105 -3.648282 1 V gxxxx 39 -3.588002 1 V dyy
Vector 105 Occ=0.000000D+00 E= 3.236371D+00
MO Center= -2.7D-01, 2.1D-07, 9.3D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 2.418602 1 V dyz 34 2.361897 1 V dyz
109 -2.362678 1 V gxxyz 116 -2.326495 1 V gyyyz
118 -2.326233 1 V gyzzz 39 2.255494 1 V dyy
33 2.092532 1 V dyy 115 -2.035380 1 V gyyyy
110 1.926132 1 V gxxzz 108 -1.862373 1 V gxxyy
Vector 106 Occ=0.000000D+00 E= 3.236393D+00
MO Center= -2.7D-01, 1.2D-06, -5.5D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.888661 1 V dyz 34 3.797954 1 V dyz
109 -3.798862 1 V gxxyz 116 -3.741234 1 V gyyyz
118 -3.741096 1 V gyzzz 41 1.236818 1 V dzz
35 1.199985 1 V dzz 39 -1.190688 1 V dyy
108 1.188088 1 V gxxyy 110 -1.183385 1 V gxxzz
Vector 107 Occ=0.000000D+00 E= 3.424776D+00
MO Center= -2.6D-01, 2.7D-05, -8.2D-05, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 27.370743 1 V pz 20 -10.798975 1 V pz
16 -8.952174 1 V py 14 7.090699 1 V pz
72 -7.055473 1 V fxxz 77 -6.915728 1 V fyyz
79 -6.915176 1 V fzzz 82 -6.568372 1 V fxxz
87 -6.482556 1 V fyyz 89 -6.482674 1 V fzzz
Vector 108 Occ=0.000000D+00 E= 3.426223D+00
MO Center= -2.5D-01, -5.7D-07, 4.0D-06, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 27.372355 1 V py 19 -10.815960 1 V py
17 8.953048 1 V pz 13 7.086522 1 V py
71 -7.054669 1 V fxxy 76 -6.911541 1 V fyyy
78 -6.911027 1 V fyzz 81 -6.563540 1 V fxxy
86 -6.475465 1 V fyyy 88 -6.475599 1 V fyzz
Vector 109 Occ=0.000000D+00 E= 3.431785D+00
MO Center= -3.1D-01, -3.0D-05, 8.9D-05, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 9.453416 1 V px 70 -8.127234 1 V fxxx
12 7.579497 1 V px 73 -7.540395 1 V fxyy
75 -7.540750 1 V fxzz 15 6.766145 1 V px
83 -5.848308 1 V fxyy 85 -5.848764 1 V fxzz
80 -5.259665 1 V fxxx 21 3.610633 1 V px
Vector 110 Occ=0.000000D+00 E= 3.774687D+00
MO Center= 1.2D+00, 4.3D-08, -1.2D-07, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 2.038436 1 V gxxxy 16 1.985507 1 V py
127 -1.695306 2 N py 123 1.219917 2 N py
37 -0.919304 1 V dxy 86 -0.808853 1 V fyyy
88 -0.809008 1 V fyzz 31 -0.775949 1 V dxy
131 0.740669 2 N py 81 -0.721583 1 V fxxy
Vector 111 Occ=0.000000D+00 E= 3.798015D+00
MO Center= 1.2D+00, -2.0D-06, 6.0D-06, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.005103 1 V gxxxz 17 1.935174 1 V pz
128 -1.686991 2 N pz 124 1.222206 2 N pz
38 -0.905399 1 V dxz 87 -0.786699 1 V fyyz
89 -0.786984 1 V fzzz 32 -0.762265 1 V dxz
132 0.739563 2 N pz 82 -0.700671 1 V fxxz
Vector 112 Occ=0.000000D+00 E= 4.552539D+00
MO Center= 2.2D-01, 2.9D-06, -8.9D-06, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 4.376862 1 V s 5 -3.946671 1 V s
93 2.412885 1 V gxxyy 95 2.352386 1 V gxxzz
129 2.008573 2 N s 6 1.577022 1 V s
51 -1.444244 1 V dyy 53 -1.443286 1 V dzz
126 1.396636 2 N px 48 -1.378258 1 V dxx
Vector 113 Occ=0.000000D+00 E= 4.611875D+00
MO Center= 1.3D+00, -2.3D-06, 7.0D-06, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.575323 2 N dyz 147 -0.885910 2 N dyz
94 0.745823 1 V gxxyz 140 -0.574385 2 N dyy
142 0.574394 2 N dzz 40 0.348482 1 V dyz
64 -0.348159 1 V fxyz 84 0.342564 1 V fxyz
146 0.323033 2 N dyy 148 -0.323002 2 N dzz
Vector 114 Occ=0.000000D+00 E= 4.620099D+00
MO Center= 1.3D+00, -3.1D-06, 9.4D-06, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.131935 2 N dyz 5 -0.850246 1 V s
140 0.788395 2 N dyy 142 -0.763848 2 N dzz
4 0.692980 1 V s 147 -0.637731 2 N dyz
94 0.562892 1 V gxxyz 95 -0.502802 1 V gxxzz
148 0.483844 2 N dzz 6 0.416541 1 V s
Vector 115 Occ=0.000000D+00 E= 4.640133D+00
MO Center= -2.5D-01, 3.5D-06, -1.0D-05, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.528325 1 V fxyz 63 1.613053 1 V fxyy
65 -1.601762 1 V fxzz 74 -1.146588 1 V fxyz
75 0.745422 1 V fxzz 73 -0.712138 1 V fxyy
84 0.430905 1 V fxyz 83 0.305705 1 V fxyy
85 -0.243588 1 V fxzz 141 0.185027 2 N dyz
Vector 116 Occ=0.000000D+00 E= 4.640138D+00
MO Center= -2.7D-01, 2.6D-06, -8.3D-06, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.236306 1 V fxyz 74 -1.472262 1 V fxyz
63 -1.271623 1 V fxyy 65 1.271219 1 V fxzz
73 0.577654 1 V fxyy 75 -0.578866 1 V fxzz
84 0.533295 1 V fxyz 94 -0.267557 1 V gxxyz
83 -0.211186 1 V fxyy 85 0.208917 1 V fxzz
Vector 117 Occ=0.000000D+00 E= 4.673102D+00
MO Center= -2.8D-01, -6.3D-07, 1.9D-06, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.048361 1 V fyyz 68 -1.499661 1 V fyzz
77 -0.923600 1 V fyyz 69 -0.684215 1 V fzzz
78 0.679126 1 V fyzz 66 0.495407 1 V fyyy
87 0.334970 1 V fyyz 79 0.309526 1 V fzzz
88 -0.242913 1 V fyzz 76 -0.221186 1 V fyyy
Vector 118 Occ=0.000000D+00 E= 4.673125D+00
MO Center= -2.8D-01, -6.3D-07, 1.9D-06, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.051117 1 V fyzz 67 1.490868 1 V fyyz
78 -0.926659 1 V fyzz 66 -0.681390 1 V fyyy
77 -0.669689 1 V fyyz 69 -0.504151 1 V fzzz
88 0.334141 1 V fyzz 76 0.306499 1 V fyyy
87 0.245744 1 V fyyz 79 0.230647 1 V fzzz
Vector 119 Occ=0.000000D+00 E= 4.707077D+00
MO Center= 7.2D-01, -7.8D-07, 2.4D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 3.484823 1 V py 16 -1.893594 1 V py
144 1.594362 2 N dxy 138 -1.522820 2 N dxy
61 -1.267594 1 V fxxy 31 1.229618 1 V dxy
96 -1.207176 1 V gxyyy 98 -1.210414 1 V gxyzz
20 1.136301 1 V pz 91 1.071175 1 V gxxxy
Vector 120 Occ=0.000000D+00 E= 4.718811D+00
MO Center= 6.1D-01, -3.8D-06, 1.2D-05, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 3.541600 1 V pz 17 -2.022741 1 V pz
145 1.560002 2 N dxz 139 -1.437160 2 N dxz
62 -1.401486 1 V fxxz 97 -1.225515 1 V gxyyz
99 -1.229731 1 V gxzzz 32 1.166289 1 V dxz
19 -1.154815 1 V py 92 1.118407 1 V gxxxz
Vector 121 Occ=0.000000D+00 E= 4.796436D+00
MO Center= 9.7D-01, -2.4D-06, 7.3D-06, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -26.675294 1 V s 4 25.960526 1 V s
6 11.023666 1 V s 48 -10.621894 1 V dxx
51 -9.463411 1 V dyy 53 -9.463640 1 V dzz
7 6.069058 1 V s 117 5.541346 1 V gyyzz
15 -4.790838 1 V px 108 4.802077 1 V gxxyy
Vector 122 Occ=0.000000D+00 E= 4.842416D+00
MO Center= 2.6D-01, 6.6D-06, -2.0D-05, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.406878 1 V py 61 2.069474 1 V fxxy
19 -1.688866 1 V py 71 -1.590270 1 V fxxy
106 -1.118786 1 V gxxxy 138 -1.052210 2 N dxy
17 0.784831 1 V pz 62 0.674801 1 V fxxz
20 -0.550678 1 V pz 31 0.540997 1 V dxy
Vector 123 Occ=0.000000D+00 E= 4.848972D+00
MO Center= 3.5D-01, 1.2D-05, -3.6D-05, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.313377 1 V pz 62 1.987368 1 V fxxz
72 -1.544294 1 V fxxz 20 -1.512573 1 V pz
107 -1.175067 1 V gxxxz 139 -1.144284 2 N dxz
16 -0.754346 1 V py 61 -0.648051 1 V fxxy
32 0.598611 1 V dxz 67 -0.523083 1 V fyyz
Vector 124 Occ=0.000000D+00 E= 4.930555D+00
MO Center= -2.7D-01, -3.4D-07, 1.1D-06, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.737302 1 V gxyyz 98 -4.115823 1 V gxyzz
112 -2.286133 1 V gxyyz 99 -1.914553 1 V gxzzz
113 1.644450 1 V gxyzz 96 1.365463 1 V gxyyy
114 0.764474 1 V gxzzz 111 -0.540801 1 V gxyyy
16 0.025266 1 V py
Vector 125 Occ=0.000000D+00 E= 4.930628D+00
MO Center= -2.7D-01, -3.3D-07, 1.1D-06, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 5.741450 1 V gxyzz 97 4.103207 1 V gxyyz
113 -2.290760 1 V gxyzz 96 -1.910403 1 V gxyyy
112 -1.631498 1 V gxyyz 99 -1.378077 1 V gxzzz
111 0.760229 1 V gxyyy 114 0.554032 1 V gxzzz
17 0.027285 1 V pz
Vector 126 Occ=0.000000D+00 E= 4.953009D+00
MO Center= -2.7D-01, -8.6D-07, 2.7D-06, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 4.222743 1 V gyyzz 103 -1.784272 1 V gyzzz
101 1.717747 1 V gyyyz 117 -1.694639 1 V gyyzz
104 -0.723025 1 V gzzzz 118 0.715986 1 V gyzzz
100 -0.711274 1 V gyyyy 116 -0.680758 1 V gyyyz
119 0.283953 1 V gzzzz 115 0.277622 1 V gyyyy
Vector 127 Occ=0.000000D+00 E= 4.953024D+00
MO Center= -2.7D-01, -8.8D-07, 2.7D-06, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -2.842648 1 V gyzzz 101 2.814174 1 V gyyyz
102 -2.610949 1 V gyyzz 118 1.135577 1 V gyzzz
116 -1.120642 1 V gyyyz 117 1.053955 1 V gyyzz
104 0.462461 1 V gzzzz 100 0.428717 1 V gyyyy
119 -0.180318 1 V gzzzz 115 -0.162522 1 V gyyyy
Vector 128 Occ=0.000000D+00 E= 4.964927D+00
MO Center= -2.3D-01, -5.1D-06, 1.6D-05, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 6.116132 1 V gxxyz 109 -2.778768 1 V gxxyz
93 -2.230191 1 V gxxyy 95 2.231740 1 V gxxzz
101 -1.035345 1 V gyyyz 108 1.013349 1 V gxxyy
110 -1.013844 1 V gxxzz 103 -0.977080 1 V gyzzz
116 0.555882 1 V gyyyz 118 0.532549 1 V gyzzz
Vector 129 Occ=0.000000D+00 E= 4.965034D+00
MO Center= -2.3D-01, -6.9D-06, 2.1D-05, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.459475 1 V gxxyz 93 3.099198 1 V gxxyy
95 -3.013956 1 V gxxzz 109 -2.027306 1 V gxxyz
110 1.471291 1 V gxxzz 108 -1.307774 1 V gxxyy
101 -0.830598 1 V gyyyz 103 -0.636457 1 V gyzzz
104 0.519730 1 V gzzzz 100 -0.485788 1 V gyyyy
Vector 130 Occ=0.000000D+00 E= 5.056174D+00
MO Center= -8.0D-02, 1.0D-07, -3.5D-07, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 3.554175 1 V py 91 -3.398736 1 V gxxxy
16 -2.768036 1 V py 96 2.248436 1 V gxyyy
98 2.233608 1 V gxyzz 111 -1.892089 1 V gxyyy
113 -1.886251 1 V gxyzz 106 1.816233 1 V gxxxy
31 1.390021 1 V dxy 37 1.381169 1 V dxy
Vector 131 Occ=0.000000D+00 E= 5.057711D+00
MO Center= -6.0D-02, 1.6D-06, -5.1D-06, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 3.572699 1 V pz 92 -3.384917 1 V gxxxz
17 -2.761398 1 V pz 97 2.241970 1 V gxyyz
99 2.220456 1 V gxzzz 112 -1.895647 1 V gxyyz
114 -1.887267 1 V gxzzz 107 1.791788 1 V gxxxz
32 1.414197 1 V dxz 38 1.400192 1 V dxz
Vector 132 Occ=0.000000D+00 E= 5.092721D+00
MO Center= -6.7D-02, -2.7D-06, 8.3D-06, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 6.731478 1 V s 133 -6.504736 2 N s
18 4.705070 1 V px 108 -4.638876 1 V gxxyy
110 -4.625885 1 V gxxzz 4 -4.501483 1 V s
48 4.502418 1 V dxx 30 4.073449 1 V dxx
36 3.955551 1 V dxx 6 -3.243068 1 V s
Vector 133 Occ=0.000000D+00 E= 5.261025D+00
MO Center= 2.1D-01, -7.2D-08, 2.2D-07, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 45.543595 1 V s 5 -38.128938 1 V s
51 -15.535726 1 V dyy 53 -15.535436 1 V dzz
48 -13.313010 1 V dxx 7 10.374489 1 V s
18 10.250058 1 V px 6 9.200080 1 V s
117 8.652033 1 V gyyzz 129 -7.913884 2 N s
Vector 134 Occ=0.000000D+00 E= 5.851747D+00
MO Center= 5.4D-01, 1.0D-06, -3.1D-06, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 14.855899 1 V s 5 -13.222778 1 V s
129 -6.492342 2 N s 6 4.811907 1 V s
51 -4.679861 1 V dyy 53 -4.679858 1 V dzz
48 -4.234317 1 V dxx 36 3.860825 1 V dxx
117 3.734307 1 V gyyzz 70 -3.580865 1 V fxxx
Vector 135 Occ=0.000000D+00 E= 8.740688D+00
MO Center= -2.4D-01, 2.3D-04, -7.0D-04, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 7.671686 1 V px 73 -4.671460 1 V fxyy
75 -4.671853 1 V fxzz 70 -4.634711 1 V fxxx
18 3.754931 1 V px 15 3.258647 1 V px
21 2.944061 1 V px 60 -2.780960 1 V fxxx
63 -2.771427 1 V fxyy 65 -2.770460 1 V fxzz
Vector 136 Occ=0.000000D+00 E= 8.740795D+00
MO Center= -2.7D-01, -2.3D-04, 7.0D-04, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 20.870451 1 V pz 20 -12.156192 1 V pz
14 7.543436 1 V pz 16 -6.802388 1 V py
72 -4.245067 1 V fxxz 77 -4.221365 1 V fyyz
79 -4.221455 1 V fzzz 19 3.962113 1 V py
82 -3.266328 1 V fxxz 87 -3.268022 1 V fyyz
Vector 137 Occ=0.000000D+00 E= 8.744253D+00
MO Center= -2.7D-01, -6.7D-08, -6.7D-08, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 20.954725 1 V py 19 -12.206336 1 V py
13 7.574243 1 V py 17 6.829942 1 V pz
71 -4.261671 1 V fxxy 76 -4.238168 1 V fyyy
78 -4.238234 1 V fyzz 20 -3.978512 1 V pz
81 -3.279125 1 V fxxy 86 -3.280754 1 V fyyy
Vector 138 Occ=0.000000D+00 E= 1.006855D+01
MO Center= -2.7D-01, 1.1D-06, -3.2D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 13.552620 1 V dyz 94 -9.093494 1 V gxxyz
101 -9.101470 1 V gyyyz 103 -9.101853 1 V gyzzz
46 -9.022978 1 V dyz 109 -6.697754 1 V gxxyz
116 -6.678747 1 V gyyyz 118 -6.678909 1 V gyzzz
35 -4.084426 1 V dzz 33 4.036149 1 V dyy
Vector 139 Occ=0.000000D+00 E= 1.006864D+01
MO Center= -2.7D-01, 9.7D-07, -3.1D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 8.120270 1 V dyz 33 -6.766132 1 V dyy
35 6.786399 1 V dzz 94 -5.448695 1 V gxxyz
101 -5.453537 1 V gyyyz 103 -5.453513 1 V gyzzz
46 -5.406426 1 V dyz 93 4.547200 1 V gxxyy
95 -4.546306 1 V gxxzz 100 4.545843 1 V gyyyy
Vector 140 Occ=0.000000D+00 E= 1.008098D+01
MO Center= -2.8D-01, -1.3D-06, 4.0D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 15.272706 1 V dxz 92 -10.117598 1 V gxxxz
97 -10.143122 1 V gxyyz 99 -10.143346 1 V gxzzz
44 -9.970548 1 V dxz 107 -7.742395 1 V gxxxz
112 -7.536338 1 V gxyyz 114 -7.536545 1 V gxzzz
31 -4.996988 1 V dxy 91 3.310318 1 V gxxxy
Vector 141 Occ=0.000000D+00 E= 1.008261D+01
MO Center= -2.8D-01, -1.0D-06, 3.1D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 15.273175 1 V dxy 91 -10.117512 1 V gxxxy
96 -10.143383 1 V gxyyy 98 -10.143714 1 V gxyzz
43 -9.970466 1 V dxy 106 -7.743469 1 V gxxxy
111 -7.536275 1 V gxyyy 113 -7.536241 1 V gxyzz
32 4.997142 1 V dxz 92 -3.310290 1 V gxxxz
Vector 142 Occ=0.000000D+00 E= 1.058877D+01
MO Center= -2.8D-01, 9.9D-08, -3.0D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 11.668881 1 V dxx 102 7.302608 1 V gyyzz
42 -6.604268 1 V dxx 90 -5.995604 1 V gxxxx
33 -5.618091 1 V dyy 129 -5.626263 2 N s
35 -5.583644 1 V dzz 117 5.418935 1 V gyyzz
105 -4.674603 1 V gxxxx 4 4.369865 1 V s
Vector 143 Occ=0.000000D+00 E= 1.195388D+01
MO Center= -2.8D-01, -1.2D-07, 3.5D-07, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 26.653387 1 V s 5 -21.959017 1 V s
4 20.952945 1 V s 30 17.122341 1 V dxx
33 14.818667 1 V dyy 35 14.808618 1 V dzz
36 11.355956 1 V dxx 39 9.518138 1 V dyy
41 9.517005 1 V dzz 93 -8.517819 1 V gxxyy
Vector 144 Occ=0.000000D+00 E= 1.259158D+01
MO Center= 1.4D+00, -1.4D-08, 4.4D-08, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 8.531726 2 N s 125 6.928852 2 N s
140 -3.227645 2 N dyy 142 -3.227638 2 N dzz
137 -3.196906 2 N dxx 4 -2.839590 1 V s
146 -2.613549 2 N dyy 148 -2.613694 2 N dzz
143 -2.316992 2 N dxx 18 -2.118726 1 V px
Vector 145 Occ=0.000000D+00 E= 5.027951D+01
MO Center= 1.2D+00, 6.1D-09, -1.9D-08, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 13.325794 1 V s 129 8.907388 2 N s
4 8.515052 1 V s 33 7.947924 1 V dyy
35 7.947969 1 V dzz 3 -6.782693 1 V s
2 -6.480218 1 V s 30 5.869341 1 V dxx
125 5.218512 2 N s 121 -4.263013 2 N s
Vector 146 Occ=0.000000D+00 E= 5.085854D+01
MO Center= -1.5D-01, -1.8D-09, 5.5D-09, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 42.890359 1 V s 4 41.495013 1 V s
30 29.485197 1 V dxx 33 27.524165 1 V dyy
35 27.524450 1 V dzz 2 -21.238408 1 V s
3 -21.036744 1 V s 5 -15.038627 1 V s
93 -10.523519 1 V gxxyy 95 -10.523724 1 V gxxzz
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 8 9 10
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 14 12 13 18 17 15 19 16 20
overlap 0.999 0.994 0.985 0.987 0.987 0.979 0.975 0.966 0.985 0.980
alpha 21 22 23 24 25 26 27 28 29 30
beta 22 21 23 24 27 28 26 25 30 29
overlap 0.960 0.993 0.991 0.996 0.990 0.983 0.985 0.952 0.977 0.952
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 33 35 34 36 37 38 40 39
overlap 0.992 0.988 0.988 0.995 0.997 0.988 0.820 0.841 0.981 0.998
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 44 42 43 45 46 47 49 48 50
overlap 0.957 0.979 0.999 0.993 0.994 1.000 0.998 1.000 1.000 0.995
alpha 51 52 53 54 55 56 57 58 59 60
beta 52 51 53 55 54 56 57 58 60 59
overlap 0.998 0.999 0.995 0.999 1.000 0.996 0.996 0.994 0.998 0.999
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 65 64 67 66 68 69 70
overlap 0.998 0.997 0.998 0.989 0.990 0.988 0.990 0.998 1.000 0.998
alpha 71 72 73 74 75 76 77 78 79 80
beta 72 71 73 77 76 74 75 80 81 79
overlap 0.999 0.999 0.995 1.000 1.000 0.999 0.994 0.998 0.998 0.999
alpha 81 82 83 84 85 86 87 88 89 90
beta 78 82 84 83 86 85 87 90 89 88
overlap 1.000 0.998 0.999 1.000 0.989 0.989 0.996 1.000 0.997 0.999
alpha 91 92 93 94 95 96 97 98 99 100
beta 91 92 93 94 95 96 98 97 99 100
overlap 0.998 0.998 1.000 0.999 0.999 0.992 1.000 1.000 0.993 0.999
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 105 106 103 102 104 107 108 109 111
overlap 0.999 0.965 0.998 1.000 1.000 0.967 1.000 1.000 1.000 1.000
alpha 111 112 113 114 115 116 117 118 119 120
beta 110 112 118 117 113 114 116 115 120 119
overlap 1.000 0.951 0.995 0.995 0.748 0.701 0.748 0.740 0.999 0.971
alpha 121 122 123 124 125 126 127 128 129 130
beta 121 123 122 127 126 125 124 128 129 131
overlap 0.989 0.999 0.970 0.872 0.872 1.000 1.000 1.000 0.999 1.000
alpha 131 132 133 134 135 136 137 138 139 140
beta 130 132 133 134 136 137 135 139 138 140
overlap 0.997 0.999 0.998 1.000 0.996 1.000 0.996 0.893 0.893 1.000
alpha 141 142 143 144 145 146
beta 141 142 143 144 145 146
overlap 1.000 1.000 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 3.7991 (Exact = 3.7500)
center of mass
--------------
x = 0.15139963 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 105.732368853088 0.000000000000
0.000000000000 0.000000000000 105.732368853088
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -16.000000 -13.000000 30.000000
1 1 0 0 -1.716341 -3.890842 -4.017381 6.191881
1 0 1 0 -0.000251 0.000032 -0.000283 0.000000
1 0 0 1 0.000768 -0.000100 0.000868 0.000000
2 2 0 0 -12.182081 -34.795963 -30.324270 52.938151
2 1 1 0 -0.000909 0.000246 -0.001155 0.000000
2 1 0 1 0.002790 -0.000752 0.003542 0.000000
2 0 2 0 -11.723018 -7.171781 -4.551237 0.000000
2 0 1 1 -0.188614 0.157635 -0.346249 0.000000
2 0 0 2 -11.205997 -7.603771 -3.602226 0.000000
Line search:
step= 1.00 grad=-1.7D-02 hess= 8.1D-03 energy= -998.381433 mode=accept
new step= 1.00 predicted energy= -998.381433
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 V 23.0000 -0.27387233 0.00000000 0.00000000
2 N 7.0000 1.36795233 0.00000000 0.00000000
Atomic Mass
-----------
V 50.944000
N 14.003070
Effective nuclear repulsion energy (a.u.) 51.8919826254
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
6.1918812099 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=N1V1 charge=1 mult=4
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
N 6-311++G(2d,2p) 11 29 5s4p2d
V aug-cc-pVTZ 25 119 8s7p5d3f2g
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 29
Alpha electrons : 16
Beta electrons : 13
Charge : 1
Spin multiplicity: 4
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 148
number of shells: 36
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.
--- ---------- --------- --------- ---------
V 1.35 112 15.0 590
N 0.65 49 12.0 434
Grid pruning is: on
Number of quadrature shells: 161
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 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.49847E-06
Largest S eigenvalue : 2.87154E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
2.50D-06 2.87D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=N1V1 charge=1 mult=4
Time after variat. SCF: 10003.4
Time prior to 1st pass: 10003.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249200
Stack Space remaining (MW): 62.26 62257924
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -998.3814333552 -1.05D+03 2.07D-06 4.91D-08 10009.9
9.95D-07 4.45D-08
d= 0,ls=0.0,diis 2 -998.3814333622 -7.04D-09 8.12D-07 5.44D-08 10016.2
4.47D-07 4.82D-08
Total DFT energy = -998.381433362217
One electron energy = -1466.074894703565
Coulomb energy = 467.763929016851
Exchange-Corr. energy = -51.962450300917
Nuclear repulsion energy = 51.891982625413
Numeric. integr. density = 28.999996946940
Total iterative time = 12.8s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.971283D+02
MO Center= -2.7D-01, 6.2D-11, -1.9D-10, r^2= 1.7D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.981039 1 V s 2 -0.201274 1 V s
Vector 2 Occ=1.000000D+00 E=-2.247552D+01
MO Center= -2.7D-01, 3.6D-10, -9.4D-10, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.953534 1 V s 1 0.211330 1 V s
4 -0.158139 1 V s 5 0.154578 1 V s
6 -0.123183 1 V s 36 -0.045667 1 V dxx
3 -0.045023 1 V s 30 -0.045163 1 V dxx
41 -0.037937 1 V dzz 39 -0.037705 1 V dyy
Vector 3 Occ=1.000000D+00 E=-1.898527D+01
MO Center= -2.7D-01, -1.1D-07, 3.5D-07, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.000756 1 V px
Vector 4 Occ=1.000000D+00 E=-1.897710D+01
MO Center= -2.7D-01, 1.1D-07, -3.3D-07, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.951385 1 V pz 10 -0.310197 1 V py
20 0.030543 1 V pz 17 -0.029589 1 V pz
Vector 5 Occ=1.000000D+00 E=-1.897220D+01
MO Center= -2.7D-01, 6.6D-10, -1.2D-09, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.951364 1 V py 11 0.310190 1 V pz
19 0.029830 1 V py 16 -0.028951 1 V py
Vector 6 Occ=1.000000D+00 E=-1.459426D+01
MO Center= 1.4D+00, -8.5D-08, 2.6D-07, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.558913 2 N s 121 0.457935 2 N s
129 0.061648 2 N s
Vector 7 Occ=1.000000D+00 E=-2.903536D+00
MO Center= -2.7D-01, 8.3D-07, -2.5D-06, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.711051 1 V s 4 -0.254344 1 V s
30 0.180683 1 V dxx 35 0.168236 1 V dzz
33 0.164475 1 V dyy 6 -0.137696 1 V s
5 -0.135839 1 V s 36 0.074978 1 V dxx
39 0.063809 1 V dyy 41 0.063515 1 V dzz
Vector 8 Occ=1.000000D+00 E=-1.947462D+00
MO Center= -2.5D-01, -2.1D-05, 6.3D-05, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.005436 1 V px 125 0.045077 2 N s
18 0.034338 1 V px 126 -0.026057 2 N px
Vector 9 Occ=1.000000D+00 E=-1.945327D+00
MO Center= -2.7D-01, 2.1D-05, -6.6D-05, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.957431 1 V pz 13 -0.312138 1 V py
17 -0.126322 1 V pz 20 0.106294 1 V pz
16 0.041182 1 V py 19 -0.034652 1 V py
Vector 10 Occ=1.000000D+00 E=-1.935921D+00
MO Center= -2.7D-01, 5.3D-07, -1.6D-06, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.958122 1 V py 14 0.312364 1 V pz
16 -0.134603 1 V py 19 0.114088 1 V py
17 -0.043884 1 V pz 20 0.037196 1 V pz
Vector 11 Occ=1.000000D+00 E=-9.667329D-01
MO Center= 1.2D+00, -2.5D-05, 7.7D-05, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.595487 2 N s 129 0.299790 2 N s
121 -0.194630 2 N s 12 -0.182352 1 V px
30 0.164559 1 V dxx 120 -0.126334 2 N s
3 -0.098929 1 V s 33 -0.088145 1 V dyy
35 -0.088378 1 V dzz 5 0.056774 1 V s
Vector 12 Occ=1.000000D+00 E=-5.796820D-01
MO Center= 9.4D-01, -2.0D-04, 6.0D-04, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.676439 1 V dxz 128 0.357647 2 N pz
132 0.288490 2 N pz 124 0.238645 2 N pz
31 -0.220553 1 V dxy 127 -0.116614 2 N py
131 -0.094065 2 N py 20 0.079862 1 V pz
123 -0.077812 2 N py 107 0.072813 1 V gxxxz
Vector 13 Occ=1.000000D+00 E=-5.472797D-01
MO Center= 8.3D-01, 2.3D-04, -7.1D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.608436 1 V dxx 35 -0.323692 1 V dzz
126 -0.324990 2 N px 129 -0.253197 2 N s
122 -0.232374 2 N px 33 -0.229032 1 V dyy
130 -0.191624 2 N px 125 -0.150001 2 N s
133 -0.145891 2 N s 5 0.069218 1 V s
Vector 14 Occ=1.000000D+00 E=-5.393475D-01
MO Center= 7.4D-01, 5.3D-06, -1.5D-05, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.867864 1 V dxy 127 0.309718 2 N py
32 0.282980 1 V dxz 131 0.255504 2 N py
123 0.210813 2 N py 128 0.100984 2 N pz
132 0.083308 2 N pz 106 0.080805 1 V gxxxy
19 0.070370 1 V py 124 0.068736 2 N pz
Vector 15 Occ=1.000000D+00 E=-4.787541D-01
MO Center= -2.8D-01, -1.6D-05, 5.1D-05, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.318404 1 V dyz 33 -0.481124 1 V dyy
35 0.481293 1 V dzz 52 0.074971 1 V dyz
109 0.056140 1 V gxxyz 118 0.047456 1 V gyzzz
116 0.044582 1 V gyyyz 46 0.040942 1 V dyz
51 -0.027357 1 V dyy 53 0.027371 1 V dzz
Vector 16 Occ=1.000000D+00 E=-4.778547D-01
MO Center= -2.6D-01, -1.9D-05, 5.7D-05, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.953551 1 V dyz 35 -0.672484 1 V dzz
33 0.633779 1 V dyy 52 0.054614 1 V dyz
4 -0.046282 1 V s 126 0.042576 2 N px
109 0.042328 1 V gxxyz 53 -0.040882 1 V dzz
118 0.037624 1 V gyzzz 130 0.035409 2 N px
Vector 17 Occ=0.000000D+00 E=-3.554200D-01
MO Center= -2.7D-01, 6.3D-06, -2.0D-05, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.513365 1 V s 33 0.364632 1 V dyy
30 -0.362617 1 V dxx 35 0.217473 1 V dzz
3 -0.178298 1 V s 130 -0.133445 2 N px
126 -0.112407 2 N px 6 -0.106893 1 V s
34 0.107397 1 V dyz 15 -0.089278 1 V px
Vector 18 Occ=0.000000D+00 E=-3.250715D-01
MO Center= -1.0D-01, -1.1D-04, 3.4D-04, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.384349 1 V dxz 31 -0.451305 1 V dxy
132 -0.226141 2 N pz 128 -0.205738 2 N pz
20 -0.161154 1 V pz 124 -0.136893 2 N pz
50 0.126477 1 V dxz 131 0.073719 2 N py
17 -0.066750 1 V pz 127 0.067067 2 N py
Vector 19 Occ=0.000000D+00 E=-3.133292D-01
MO Center= 4.2D-02, 1.0D-05, -3.0D-05, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.260025 1 V dxy 32 0.410759 1 V dxz
131 -0.249204 2 N py 127 -0.229336 2 N py
19 -0.170217 1 V py 123 -0.155485 2 N py
49 0.112525 1 V dxy 16 -0.099896 1 V py
132 -0.081243 2 N pz 135 -0.078153 2 N py
Vector 20 Occ=0.000000D+00 E=-2.695316D-01
MO Center= -7.4D-01, 8.7D-05, -2.6D-04, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.538002 1 V dxx 18 -0.317203 1 V px
15 -0.268858 1 V px 33 -0.219303 1 V dyy
130 0.216526 2 N px 126 0.211713 2 N px
35 -0.181526 1 V dzz 4 0.177064 1 V s
122 0.150934 2 N px 7 0.147593 1 V s
Vector 21 Occ=0.000000D+00 E=-1.874631D-01
MO Center= -3.8D-01, -4.0D-05, 1.3D-04, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.604515 1 V pz 20 -0.767272 1 V pz
16 -0.523527 1 V py 32 0.435238 1 V dxz
26 0.360166 1 V pz 19 0.250471 1 V py
132 -0.191091 2 N pz 128 -0.165414 2 N pz
31 -0.141910 1 V dxy 136 -0.126048 2 N pz
Vector 22 Occ=0.000000D+00 E=-1.759288D-01
MO Center= -3.9D-01, -2.7D-05, 8.1D-05, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.688009 1 V py 19 -0.890944 1 V py
17 0.549847 1 V pz 31 0.462609 1 V dxy
25 0.392447 1 V py 20 -0.290091 1 V pz
131 -0.214913 2 N py 127 -0.175280 2 N py
32 0.150812 1 V dxz 135 -0.149580 2 N py
Vector 23 Occ=0.000000D+00 E=-1.204360D-01
MO Center= 1.0D+00, -1.4D-04, 4.3D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.564128 1 V px 7 0.488032 1 V s
129 -0.326970 2 N s 8 0.303470 1 V s
30 0.279136 1 V dxx 33 -0.168628 1 V dyy
35 -0.161734 1 V dzz 125 -0.155583 2 N s
27 0.153068 1 V px 4 -0.117462 1 V s
Vector 24 Occ=0.000000D+00 E=-9.767626D-02
MO Center= -2.9D+00, 6.7D-05, 3.3D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.081915 1 V s 4 -0.449164 1 V s
27 -0.425370 1 V px 24 -0.314318 1 V px
15 0.208660 1 V px 18 0.202972 1 V px
133 -0.157559 2 N s 30 -0.156326 1 V dxx
5 0.106472 1 V s 129 -0.106373 2 N s
Vector 25 Occ=0.000000D+00 E=-7.802574D-02
MO Center= -2.7D-01, -4.5D-04, 1.5D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.059712 1 V dyz 52 0.480808 1 V dyz
57 -0.372720 1 V dyy 59 0.372411 1 V dzz
34 -0.184914 1 V dyz 51 -0.169646 1 V dyy
53 0.168772 1 V dzz 40 0.096569 1 V dyz
33 0.065017 1 V dyy 35 -0.065152 1 V dzz
Vector 26 Occ=0.000000D+00 E=-7.779983D-02
MO Center= -2.6D-01, -5.5D-04, 1.7D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.745823 1 V dyz 59 -0.565079 1 V dzz
57 0.495190 1 V dyy 52 0.334885 1 V dyz
53 -0.258600 1 V dzz 51 0.217950 1 V dyy
34 -0.129139 1 V dyz 8 0.109512 1 V s
33 -0.093572 1 V dyy 35 0.090221 1 V dzz
Vector 27 Occ=0.000000D+00 E=-7.463371D-02
MO Center= 1.4D+00, 6.0D-04, -1.8D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.857720 1 V dxz 29 0.698146 1 V pz
50 0.384229 1 V dxz 55 -0.279615 1 V dxy
28 -0.227443 1 V py 20 -0.181018 1 V pz
32 -0.162152 1 V dxz 49 -0.125216 1 V dxy
17 -0.121893 1 V pz 82 -0.089516 1 V fxxz
Vector 28 Occ=0.000000D+00 E=-7.339700D-02
MO Center= 1.3D+00, 4.8D-04, -1.4D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.828669 1 V dxy 28 0.741808 1 V py
49 0.371250 1 V dxy 56 0.269692 1 V dxz
29 0.241895 1 V pz 19 -0.235487 1 V py
31 -0.155441 1 V dxy 50 0.120882 1 V dxz
81 -0.101787 1 V fxxy 20 -0.075471 1 V pz
Vector 29 Occ=0.000000D+00 E=-7.018263D-02
MO Center= -2.1D+00, -2.5D-04, 6.1D-04, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.246928 1 V pz 56 1.113276 1 V dxz
29 -0.783716 1 V pz 20 -0.737518 1 V pz
50 0.419418 1 V dxz 16 -0.400498 1 V py
55 -0.360921 1 V dxy 26 0.273416 1 V pz
28 0.254674 1 V py 136 -0.250523 2 N pz
Vector 30 Occ=0.000000D+00 E=-6.733361D-02
MO Center= -2.1D+00, -4.5D-04, -2.3D-04, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.175353 1 V dxy 16 1.151197 1 V py
28 -0.792352 1 V py 19 -0.690658 1 V py
49 0.422415 1 V dxy 56 0.381657 1 V dxz
17 0.377847 1 V pz 25 0.370757 1 V py
135 -0.287305 2 N py 29 -0.256936 1 V pz
Vector 31 Occ=0.000000D+00 E=-6.364959D-02
MO Center= 9.9D-01, 6.2D-04, -8.5D-04, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.817169 1 V dxx 57 -0.603691 1 V dyy
8 0.577592 1 V s 59 -0.539530 1 V dzz
133 -0.318738 2 N s 27 0.279761 1 V px
48 0.276019 1 V dxx 129 -0.263911 2 N s
24 0.254462 1 V px 134 -0.223926 2 N px
Vector 32 Occ=0.000000D+00 E=-4.442685D-02
MO Center= 1.8D+00, -6.7D-05, 4.3D-04, r^2= 3.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 5.759907 1 V s 7 -2.146814 1 V s
54 -1.857933 1 V dxx 57 -1.277695 1 V dyy
59 -1.244526 1 V dzz 24 -0.945138 1 V px
27 0.919416 1 V px 53 -0.526066 1 V dzz
51 -0.512952 1 V dyy 48 -0.451345 1 V dxx
Vector 33 Occ=0.000000D+00 E=-3.390081D-02
MO Center= -3.6D+00, 1.1D-05, -1.8D-04, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 6.903745 1 V s 57 -2.266581 1 V dyy
59 -2.275510 1 V dzz 54 -2.009104 1 V dxx
133 -1.996386 2 N s 24 1.974854 1 V px
27 -1.307072 1 V px 4 1.242093 1 V s
7 -0.863471 1 V s 51 -0.743534 1 V dyy
Vector 34 Occ=0.000000D+00 E=-2.057602D-04
MO Center= 3.9D-02, 9.8D-05, -2.8D-04, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 21.403290 1 V pz 20 -16.696271 1 V pz
16 -7.008297 1 V py 19 5.467070 1 V py
26 -3.015841 1 V pz 87 -1.786769 1 V fyyz
82 -1.774894 1 V fxxz 89 -1.779879 1 V fzzz
29 1.543720 1 V pz 23 -1.050599 1 V pz
Vector 35 Occ=0.000000D+00 E= 2.154478D-03
MO Center= 4.8D-02, -1.1D-05, 1.1D-04, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 21.977446 1 V py 19 -17.180829 1 V py
17 7.193352 1 V pz 20 -5.623360 1 V pz
25 -3.030651 1 V py 86 -1.826185 1 V fyyy
81 -1.813351 1 V fxxy 88 -1.819041 1 V fyzz
28 1.523866 1 V py 22 -1.078024 1 V py
Vector 36 Occ=0.000000D+00 E= 1.966667D-02
MO Center= -2.7D-01, 1.2D-05, -9.8D-05, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.905445 1 V dyz 58 -1.522054 1 V dyz
34 -0.818849 1 V dyz 51 -0.627023 1 V dyy
53 0.624634 1 V dzz 57 0.513196 1 V dyy
59 -0.486828 1 V dzz 40 -0.437397 1 V dyz
33 0.273852 1 V dyy 109 0.274471 1 V gxxyz
Vector 37 Occ=0.000000D+00 E= 1.977535D-02
MO Center= -2.4D-01, 2.5D-05, -5.4D-05, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.237148 1 V dyz 59 1.058801 1 V dzz
58 -0.987490 1 V dyz 53 -0.963094 1 V dzz
51 0.923992 1 V dyy 8 -0.704750 1 V s
34 -0.531639 1 V dyz 35 0.515791 1 V dzz
57 -0.447751 1 V dyy 24 0.352515 1 V px
Vector 38 Occ=0.000000D+00 E= 2.975795D-02
MO Center= 4.6D-01, -1.2D-05, 3.9D-05, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 4.423226 1 V s 48 -2.248915 1 V dxx
24 -2.180145 1 V px 57 -2.127942 1 V dyy
59 -1.929407 1 V dzz 133 1.804486 2 N s
54 -1.193840 1 V dxx 4 -0.849151 1 V s
33 -0.851957 1 V dyy 27 0.767135 1 V px
Vector 39 Occ=0.000000D+00 E= 3.341136D-02
MO Center= -4.1D-01, 2.4D-05, -6.8D-05, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 6.564133 1 V pz 20 -5.154343 1 V pz
50 2.820818 1 V dxz 16 -2.139522 1 V py
19 1.680048 1 V py 56 -1.453645 1 V dxz
32 -1.056491 1 V dxz 49 -0.919428 1 V dxy
38 -0.723430 1 V dxz 82 -0.681482 1 V fxxz
Vector 40 Occ=0.000000D+00 E= 3.590626D-02
MO Center= -3.6D-01, 4.8D-05, 2.3D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.285606 1 V py 19 -6.567064 1 V py
49 2.998951 1 V dxy 17 2.700842 1 V pz
20 -2.140620 1 V pz 55 -1.336036 1 V dxy
31 -1.120298 1 V dxy 50 0.977714 1 V dxz
135 -0.921075 2 N py 81 -0.818641 1 V fxxy
Vector 41 Occ=0.000000D+00 E= 3.697291D-02
MO Center= -3.2D-02, -1.0D-04, -6.0D-06, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 9.516529 1 V s 7 6.643741 1 V s
57 -4.292921 1 V dyy 59 -4.267551 1 V dzz
54 -4.222213 1 V dxx 133 -3.451845 2 N s
129 -3.106375 2 N s 53 -2.319879 1 V dzz
51 -2.286512 1 V dyy 18 1.624046 1 V px
Vector 42 Occ=0.000000D+00 E= 5.454128D-02
MO Center= 1.2D+00, -9.6D-04, 3.0D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 6.069977 1 V pz 20 -5.067290 1 V pz
136 -3.115232 2 N pz 50 2.031360 1 V dxz
16 -1.980703 1 V py 26 1.784299 1 V pz
19 1.653473 1 V py 135 1.016260 2 N py
56 0.951770 1 V dxz 49 -0.662770 1 V dxy
Vector 43 Occ=0.000000D+00 E= 5.995640D-02
MO Center= 1.2D+00, -8.9D-04, -2.9D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 5.071756 1 V py 19 -4.281384 1 V py
135 -3.063313 2 N py 25 1.815953 1 V py
49 1.763270 1 V dxy 17 1.654233 1 V pz
20 -1.396474 1 V pz 55 1.058031 1 V dxy
136 -0.999258 2 N pz 26 0.592465 1 V pz
Vector 44 Occ=0.000000D+00 E= 6.074400D-02
MO Center= 1.1D+00, 1.8D-03, -2.5D-03, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 6.743311 1 V s 7 5.004238 1 V s
54 -3.961828 1 V dxx 133 -3.765896 2 N s
4 3.439183 1 V s 134 3.411688 2 N px
59 -2.886678 1 V dzz 57 -2.871455 1 V dyy
51 -2.224130 1 V dyy 53 -2.198510 1 V dzz
Vector 45 Occ=0.000000D+00 E= 9.093944D-02
MO Center= 1.3D-01, 9.2D-05, -2.4D-04, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 8.615472 2 N s 7 -6.070249 1 V s
24 -3.988561 1 V px 8 -2.916389 1 V s
129 -2.369249 2 N s 59 2.083027 1 V dzz
57 2.065368 1 V dyy 4 -1.440467 1 V s
18 -1.191165 1 V px 15 0.996457 1 V px
Vector 46 Occ=0.000000D+00 E= 1.724529D-01
MO Center= -2.3D-01, 1.3D-05, -4.0D-05, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.081746 1 V fxyz 83 -1.122987 1 V fxyy
85 1.122898 1 V fxzz 147 0.070246 2 N dyz
40 0.050994 1 V dyz 64 0.050444 1 V fxyz
34 0.044138 1 V dyz 52 -0.042804 1 V dyz
116 -0.034874 1 V gyyyz 118 -0.033206 1 V gyzzz
Vector 47 Occ=0.000000D+00 E= 1.728069D-01
MO Center= -2.3D-01, 9.0D-06, -2.7D-05, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.243454 1 V fxyz 85 -1.610373 1 V fxzz
83 1.468042 1 V fxyy 133 0.395583 2 N s
129 -0.335135 2 N s 4 -0.156950 1 V s
134 -0.139773 2 N px 7 -0.136677 1 V s
24 -0.121923 1 V px 15 0.104333 1 V px
Vector 48 Occ=0.000000D+00 E= 1.940267D-01
MO Center= -2.8D-01, 1.2D-05, -3.7D-05, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 1.988579 1 V fyzz 17 1.954285 1 V pz
20 -1.622026 1 V pz 87 1.220164 1 V fyyz
16 -0.640334 1 V py 89 -0.634259 1 V fzzz
86 -0.588325 1 V fyyy 19 0.531484 1 V py
82 -0.139841 1 V fxxz 23 -0.096194 1 V pz
Vector 49 Occ=0.000000D+00 E= 1.940942D-01
MO Center= -2.8D-01, 1.2D-05, -3.7D-05, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 1.887794 1 V fyyz 16 1.543651 1 V py
88 -1.528350 1 V fyzz 19 -1.273611 1 V py
89 -0.689311 1 V fzzz 17 0.505721 1 V pz
20 -0.417237 1 V pz 86 0.326217 1 V fyyy
81 -0.100121 1 V fxxy 22 -0.075904 1 V py
Vector 50 Occ=0.000000D+00 E= 2.211429D-01
MO Center= -8.8D-01, -1.3D-03, 3.7D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 22.247122 1 V s 8 10.141878 1 V s
51 -8.460832 1 V dyy 53 -8.469626 1 V dzz
48 -6.289320 1 V dxx 54 -5.985900 1 V dxx
57 -5.997138 1 V dyy 59 -5.995066 1 V dzz
129 -6.002832 2 N s 4 5.286691 1 V s
Vector 51 Occ=0.000000D+00 E= 2.217023D-01
MO Center= -3.0D-01, 1.3D-03, -3.9D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 84.689392 1 V pz 20 -70.684262 1 V pz
16 -27.539730 1 V py 19 22.985581 1 V py
82 -7.722600 1 V fxxz 87 -7.500492 1 V fyyz
89 -7.460856 1 V fzzz 23 -4.245890 1 V pz
26 -3.764151 1 V pz 14 2.949263 1 V pz
Vector 52 Occ=0.000000D+00 E= 2.261077D-01
MO Center= -3.2D-01, 5.6D-05, 7.7D-06, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 84.990528 1 V py 19 -70.911506 1 V py
17 27.639693 1 V pz 20 -23.060953 1 V pz
81 -7.740950 1 V fxxy 86 -7.540887 1 V fyyy
88 -7.511214 1 V fyzz 22 -4.264043 1 V py
25 -3.749820 1 V py 13 2.965174 1 V py
Vector 53 Occ=0.000000D+00 E= 2.584551D-01
MO Center= 4.2D-01, -1.3D-06, 1.7D-06, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 8.723176 2 N s 129 -6.418604 2 N s
4 -4.789299 1 V s 83 -3.934055 1 V fxyy
85 -3.874665 1 V fxzz 134 -3.783520 2 N px
15 2.674653 1 V px 36 2.316635 1 V dxx
5 2.252826 1 V s 24 -1.887862 1 V px
Vector 54 Occ=0.000000D+00 E= 3.075558D-01
MO Center= -2.3D-01, -6.0D-06, 1.8D-05, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 13.009994 1 V pz 20 -10.255121 1 V pz
16 -4.241979 1 V py 19 3.343715 1 V py
50 2.980784 1 V dxz 82 2.970971 1 V fxxz
136 -1.787318 2 N pz 87 -1.763903 1 V fyyz
89 -1.747220 1 V fzzz 132 -1.093989 2 N pz
Vector 55 Occ=0.000000D+00 E= 3.112938D-01
MO Center= -2.5D-01, 4.7D-08, 1.8D-06, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.759274 1 V py 19 -10.056179 1 V py
17 4.160686 1 V pz 20 -3.279258 1 V pz
49 3.099215 1 V dxy 81 2.963857 1 V fxxy
135 -1.783264 2 N py 86 -1.724522 1 V fyyy
88 -1.705414 1 V fyzz 131 -1.098231 2 N py
Vector 56 Occ=0.000000D+00 E= 3.244574D-01
MO Center= -9.1D-01, 3.5D-05, -1.1D-04, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 9.160437 2 N s 4 -6.975637 1 V s
5 3.390557 1 V s 48 -3.210184 1 V dxx
24 -2.925644 1 V px 18 -2.587367 1 V px
35 -2.484610 1 V dzz 33 -2.213749 1 V dyy
36 2.128873 1 V dxx 80 -2.058660 1 V fxxx
Vector 57 Occ=0.000000D+00 E= 3.596725D-01
MO Center= -2.7D-01, 3.0D-06, -1.2D-05, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 5.698030 1 V dyz 34 4.482230 1 V dyz
116 -2.345822 1 V gyyyz 118 -2.339465 1 V gyzzz
109 -2.294670 1 V gxxyz 52 -2.183501 1 V dyz
39 -2.071648 1 V dyy 41 2.071873 1 V dzz
33 -1.629483 1 V dyy 35 1.629940 1 V dzz
Vector 58 Occ=0.000000D+00 E= 3.602663D-01
MO Center= -2.7D-01, 6.4D-07, -1.4D-07, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.136261 1 V dyz 34 3.253354 1 V dyz
39 2.946439 1 V dyy 41 -2.741775 1 V dzz
33 2.393531 1 V dyy 35 -2.080522 1 V dzz
116 -1.711158 1 V gyyyz 118 -1.691230 1 V gyzzz
109 -1.665270 1 V gxxyz 52 -1.584047 1 V dyz
Vector 59 Occ=0.000000D+00 E= 3.946582D-01
MO Center= -2.6D-01, -2.6D-05, 8.0D-05, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 7.510654 1 V dxz 32 5.980540 1 V dxz
17 -5.053755 1 V pz 20 4.618048 1 V pz
107 -3.064776 1 V gxxxz 112 -3.055835 1 V gxyyz
114 -3.035477 1 V gxzzz 50 -2.492690 1 V dxz
37 -2.448782 1 V dxy 44 1.964935 1 V dxz
Vector 60 Occ=0.000000D+00 E= 4.033787D-01
MO Center= -2.2D-01, -7.4D-06, 1.7D-05, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 7.554067 1 V dxy 16 -6.046293 1 V py
31 6.041843 1 V dxy 19 5.448620 1 V py
106 -3.064016 1 V gxxxy 111 -3.069905 1 V gxyyy
113 -3.049485 1 V gxyzz 38 2.462930 1 V dxz
49 -2.344058 1 V dxy 17 -1.971690 1 V pz
Vector 61 Occ=0.000000D+00 E= 5.001284D-01
MO Center= 1.3D+00, 2.8D-05, -8.7D-05, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 10.999967 1 V s 5 -6.321374 1 V s
7 6.043349 1 V s 133 -5.789518 2 N s
51 -4.509728 1 V dyy 53 -4.502641 1 V dzz
80 4.471472 1 V fxxx 48 -3.884172 1 V dxx
15 -3.508613 1 V px 83 2.710593 1 V fxyy
Vector 62 Occ=0.000000D+00 E= 5.633711D-01
MO Center= 1.2D+00, -2.1D-04, 6.5D-04, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 7.955984 2 N s 133 -6.250412 2 N s
125 -3.487680 2 N s 18 3.052443 1 V px
4 -2.859673 1 V s 85 -2.339141 1 V fxzz
83 -2.308382 1 V fxyy 51 2.180452 1 V dyy
53 2.184801 1 V dzz 48 2.086703 1 V dxx
Vector 63 Occ=0.000000D+00 E= 5.979975D-01
MO Center= -1.1D+00, -1.5D-04, 4.4D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.720900 1 V s 4 15.050870 1 V s
48 -12.814932 1 V dxx 51 -12.421064 1 V dyy
53 -12.420343 1 V dzz 5 -8.228654 1 V s
8 6.705199 1 V s 18 5.249248 1 V px
129 -4.481519 2 N s 57 -4.383547 1 V dyy
Vector 64 Occ=0.000000D+00 E= 6.131334D-01
MO Center= 5.4D-01, 9.3D-05, -2.9D-04, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 65.885256 1 V pz 20 -48.596817 1 V pz
16 -21.470389 1 V py 19 15.836537 1 V py
87 -9.840715 1 V fyyz 89 -9.843044 1 V fzzz
82 -9.319686 1 V fxxz 14 3.750336 1 V pz
23 -3.638198 1 V pz 86 3.206592 1 V fyyy
Vector 65 Occ=0.000000D+00 E= 6.242265D-01
MO Center= 2.3D-01, 4.7D-06, 4.5D-06, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 73.678315 1 V py 19 -54.484268 1 V py
17 24.014787 1 V pz 20 -17.758657 1 V pz
86 -10.935936 1 V fyyy 88 -10.939331 1 V fyzz
81 -10.590105 1 V fxxy 13 4.143459 1 V py
22 -4.061398 1 V py 87 -3.561232 1 V fyyz
Vector 66 Occ=0.000000D+00 E= 6.629944D-01
MO Center= 7.2D-01, 1.0D-04, -3.2D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 54.775898 1 V pz 20 -41.954457 1 V pz
16 -17.862059 1 V py 19 13.681035 1 V py
82 -8.337552 1 V fxxz 87 -7.396517 1 V fyyz
89 -7.401984 1 V fzzz 23 -2.939348 1 V pz
81 2.718752 1 V fxxy 14 2.622595 1 V pz
Vector 67 Occ=0.000000D+00 E= 6.818792D-01
MO Center= 1.0D+00, -2.0D-05, 6.5D-05, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 42.662379 1 V py 19 -32.964645 1 V py
17 13.906798 1 V pz 20 -10.745607 1 V pz
81 -6.577244 1 V fxxy 86 -5.623942 1 V fyyy
88 -5.628969 1 V fyzz 22 -2.274317 1 V py
131 2.224543 2 N py 82 -2.144057 1 V fxxz
Vector 68 Occ=0.000000D+00 E= 7.210104D-01
MO Center= 6.8D-01, 1.1D-04, -3.3D-04, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 10.838463 2 N s 4 -9.402445 1 V s
83 -5.563201 1 V fxyy 85 -5.579555 1 V fxzz
7 -5.100070 1 V s 80 -4.454546 1 V fxxx
15 4.285396 1 V px 5 4.198093 1 V s
129 -3.854415 2 N s 36 3.672361 1 V dxx
Vector 69 Occ=0.000000D+00 E= 8.781144D-01
MO Center= 9.0D-01, 6.4D-05, -2.0D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.591527 1 V fxyz 109 -1.428863 1 V gxxyz
147 -1.260385 2 N dyz 74 -0.911600 1 V fxyz
40 0.780068 1 V dyz 34 0.651904 1 V dyz
83 -0.580628 1 V fxyy 85 0.580624 1 V fxzz
108 0.521287 1 V gxxyy 110 -0.521281 1 V gxxzz
Vector 70 Occ=0.000000D+00 E= 8.783259D-01
MO Center= 9.0D-01, 6.4D-05, -2.0D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.160135 1 V fxyz 109 -1.043024 1 V gxxyz
147 -0.919084 2 N dyz 85 -0.909145 1 V fxzz
110 0.789866 1 V gxxzz 4 -0.711973 1 V s
83 0.680853 1 V fxyy 148 0.667868 2 N dzz
74 -0.663690 1 V fxyz 108 -0.639636 1 V gxxyy
Vector 71 Occ=0.000000D+00 E= 1.005316D+00
MO Center= 3.0D-01, 2.2D-05, -6.7D-05, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 3.875266 1 V dxz 32 3.791454 1 V dxz
17 2.873578 1 V pz 114 -2.161402 1 V gxzzz
112 -2.125325 1 V gxyyz 72 -1.665874 1 V fxxz
132 -1.588357 2 N pz 89 -1.570884 1 V fzzz
87 -1.557543 1 V fyyz 82 1.447743 1 V fxxz
Vector 72 Occ=0.000000D+00 E= 1.025933D+00
MO Center= 2.7D-01, -4.0D-05, 1.2D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.551523 1 V dxy 31 3.474328 1 V dxy
16 2.775161 1 V py 113 -2.037980 1 V gxyzz
111 -1.998816 1 V gxyyy 71 -1.712885 1 V fxxy
88 -1.564266 1 V fyzz 131 -1.566808 2 N py
86 -1.542426 1 V fyyy 81 1.474812 1 V fxxy
Vector 73 Occ=0.000000D+00 E= 1.047974D+00
MO Center= -4.4D-01, -5.9D-05, 1.8D-04, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 16.355366 1 V s 133 -13.946346 2 N s
129 -12.377114 2 N s 5 -7.002989 1 V s
18 6.944887 1 V px 53 -4.210996 1 V dzz
51 -4.177990 1 V dyy 80 4.116458 1 V fxxx
6 -3.863424 1 V s 30 3.835758 1 V dxx
Vector 74 Occ=0.000000D+00 E= 1.088693D+00
MO Center= -2.9D-01, -5.7D-06, 1.7D-05, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.181202 1 V fyzz 77 1.531233 1 V fyyz
88 -1.049082 1 V fyzz 87 -0.858759 1 V fyyz
76 -0.714232 1 V fyyy 79 -0.549635 1 V fzzz
86 0.386743 1 V fyyy 112 -0.322282 1 V gxyyz
38 0.299551 1 V dxz 32 0.297489 1 V dxz
Vector 75 Occ=0.000000D+00 E= 1.088738D+00
MO Center= -2.9D-01, -6.3D-06, 1.9D-05, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.161816 1 V fyyz 78 -1.589288 1 V fyzz
87 -1.110784 1 V fyyz 79 -0.733260 1 V fzzz
88 0.670288 1 V fyzz 76 0.491320 1 V fyyy
86 -0.361480 1 V fyyy 89 0.324877 1 V fzzz
37 0.317915 1 V dxy 31 0.315301 1 V dxy
Vector 76 Occ=0.000000D+00 E= 1.106353D+00
MO Center= -3.7D-01, 2.4D-05, -7.2D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.344869 1 V fxyz 109 -1.953332 1 V gxxyz
40 1.418180 1 V dyz 34 1.404365 1 V dyz
84 -1.338212 1 V fxyz 73 -1.221138 1 V fxyy
75 1.221131 1 V fxzz 116 -0.745606 1 V gyyyz
118 -0.736479 1 V gyzzz 108 0.713347 1 V gxxyy
Vector 77 Occ=0.000000D+00 E= 1.107020D+00
MO Center= -3.7D-01, 2.1D-05, -6.5D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 2.434185 1 V fxyz 73 1.671924 1 V fxyy
75 -1.661729 1 V fxzz 109 -1.418690 1 V gxxyz
4 1.039827 1 V s 40 1.020735 1 V dyz
34 1.010833 1 V dyz 110 1.005874 1 V gxxzz
129 -0.995984 2 N s 133 -0.988944 2 N s
Vector 78 Occ=0.000000D+00 E= 1.140187D+00
MO Center= -1.8D-01, 1.5D-05, -4.8D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 7.610860 1 V dyz 40 7.505311 1 V dyz
116 -5.270168 1 V gyyyz 118 -5.294639 1 V gyzzz
109 -5.178340 1 V gxxyz 33 -2.805126 1 V dyy
35 2.805293 1 V dzz 39 -2.765926 1 V dyy
41 2.766680 1 V dzz 46 2.145497 1 V dyz
Vector 79 Occ=0.000000D+00 E= 1.140715D+00
MO Center= -1.8D-01, 1.6D-05, -4.8D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 5.610960 1 V dyz 40 5.532768 1 V dyz
118 -3.932875 1 V gyzzz 35 -3.847467 1 V dzz
41 -3.865033 1 V dzz 116 -3.854739 1 V gyyyz
109 -3.821057 1 V gxxyz 33 3.763738 1 V dyy
39 3.640097 1 V dyy 119 2.654548 1 V gzzzz
Vector 80 Occ=0.000000D+00 E= 1.155527D+00
MO Center= -5.5D-01, -2.8D-05, 8.7D-05, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 9.315317 1 V dxz 38 9.298304 1 V dxz
107 -6.751335 1 V gxxxz 17 -6.704989 1 V pz
114 -6.068598 1 V gxzzz 112 -6.013683 1 V gxyyz
20 5.519163 1 V pz 31 -3.036378 1 V dxy
37 -3.030832 1 V dxy 44 2.655124 1 V dxz
Vector 81 Occ=0.000000D+00 E= 1.159766D+00
MO Center= -5.3D-01, -2.0D-05, 6.0D-05, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 9.411508 1 V dxy 37 9.398088 1 V dxy
16 -6.934782 1 V py 106 -6.773069 1 V gxxxy
113 -6.142207 1 V gxyzz 111 -6.085556 1 V gxyyy
19 5.675380 1 V py 32 3.067751 1 V dxz
38 3.063377 1 V dxz 43 2.684245 1 V dxy
Vector 82 Occ=0.000000D+00 E= 1.209447D+00
MO Center= 1.1D-01, 1.5D-05, -4.7D-05, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 13.839587 1 V s 5 -6.274344 1 V s
129 -5.988055 2 N s 51 -5.167213 1 V dyy
53 -5.178494 1 V dzz 30 5.020708 1 V dxx
133 -5.021902 2 N s 7 4.784980 1 V s
48 -4.634915 1 V dxx 39 -4.467219 1 V dyy
Vector 83 Occ=0.000000D+00 E= 1.357440D+00
MO Center= -2.5D-01, 1.0D-05, -3.2D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 5.257156 1 V gxyzz 112 3.768778 1 V gxyyz
111 -1.740858 1 V gxyyy 114 -1.291865 1 V gxzzz
98 -0.394327 1 V gxyzz 97 -0.276261 1 V gxyyz
20 -0.197922 1 V pz 17 0.128752 1 V pz
96 0.128316 1 V gxyyy 99 0.101691 1 V gxzzz
Vector 84 Occ=0.000000D+00 E= 1.357554D+00
MO Center= -2.5D-01, 1.1D-05, -3.3D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 5.246506 1 V gxyyz 113 -3.803864 1 V gxyzz
114 -1.752326 1 V gxzzz 111 1.257376 1 V gxyyy
97 -0.389358 1 V gxyyz 98 0.291548 1 V gxyzz
19 -0.174643 1 V py 99 0.133286 1 V gxzzz
16 0.119870 1 V py 96 -0.086404 1 V gxyyy
Vector 85 Occ=0.000000D+00 E= 1.364218D+00
MO Center= -2.7D-01, -1.3D-05, 4.2D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 3.056060 1 V gyyyz 118 -2.962330 1 V gyzzz
117 -0.793926 1 V gyyzz 103 0.228727 1 V gyzzz
101 -0.212374 1 V gyyyz 115 0.152068 1 V gyyyy
119 0.103431 1 V gzzzz 34 -0.065578 1 V dyz
40 -0.061889 1 V dyz 109 0.060511 1 V gxxyz
Vector 86 Occ=0.000000D+00 E= 1.364225D+00
MO Center= -2.7D-01, -1.4D-05, 4.2D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.516320 1 V gyyzz 115 -0.774378 1 V gyyyy
119 -0.727713 1 V gzzzz 116 0.572989 1 V gyyyz
118 -0.476469 1 V gyzzz 102 -0.328386 1 V gyyzz
34 -0.067714 1 V dyz 40 -0.063918 1 V dyz
109 0.063381 1 V gxxyz 104 0.060437 1 V gzzzz
Vector 87 Occ=0.000000D+00 E= 1.406132D+00
MO Center= -1.9D-01, 6.9D-06, -2.3D-05, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 20.939879 1 V s 7 17.299739 1 V s
48 -14.065054 1 V dxx 51 -13.867306 1 V dyy
53 -13.873658 1 V dzz 39 -10.790939 1 V dyy
41 -10.768071 1 V dzz 6 -10.257387 1 V s
36 -9.189399 1 V dxx 5 -8.062477 1 V s
Vector 88 Occ=0.000000D+00 E= 1.432087D+00
MO Center= 7.7D-02, 1.0D-05, -3.1D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.278603 1 V gxyyz 20 3.211345 1 V pz
114 3.141603 1 V gxzzz 38 -1.628611 1 V dxz
32 -1.605149 1 V dxz 82 -1.573183 1 V fxxz
17 -1.487356 1 V pz 72 1.172147 1 V fxxz
145 1.168817 2 N dxz 111 -1.082920 1 V gxyyy
Vector 89 Occ=0.000000D+00 E= 1.443004D+00
MO Center= -7.3D-01, -2.0D-05, 6.1D-05, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 11.474269 1 V px 80 -9.428019 1 V fxxx
83 -8.293895 1 V fxyy 85 -8.285963 1 V fxzz
7 6.263876 1 V s 15 6.255074 1 V px
4 6.108183 1 V s 36 -5.969902 1 V dxx
12 5.073035 1 V px 51 -4.601500 1 V dyy
Vector 90 Occ=0.000000D+00 E= 1.447163D+00
MO Center= 9.1D-02, 6.2D-06, -1.9D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 3.549166 1 V py 111 3.226751 1 V gxyyy
113 3.116453 1 V gxyzz 81 -1.835415 1 V fxxy
37 -1.644226 1 V dxy 31 -1.616997 1 V dxy
16 -1.229861 1 V py 20 1.157307 1 V pz
112 1.157867 1 V gxyyz 144 1.162549 2 N dxy
Vector 91 Occ=0.000000D+00 E= 1.507661D+00
MO Center= -2.7D-01, 2.7D-05, -8.3D-05, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 16.372988 1 V pz 82 -9.889094 1 V fxxz
87 -9.813451 1 V fyyz 89 -9.818187 1 V fzzz
14 5.722521 1 V pz 19 -5.336507 1 V py
72 -4.700764 1 V fxxz 77 -4.538449 1 V fyyz
79 -4.531195 1 V fzzz 17 3.755709 1 V pz
Vector 92 Occ=0.000000D+00 E= 1.515879D+00
MO Center= -2.7D-01, 2.4D-06, -4.7D-06, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 16.450383 1 V py 81 -9.814679 1 V fxxy
86 -9.763228 1 V fyyy 88 -9.767983 1 V fyzz
13 5.698762 1 V py 20 5.362152 1 V pz
71 -4.717118 1 V fxxy 76 -4.519126 1 V fyyy
78 -4.511520 1 V fyzz 16 3.575624 1 V py
Vector 93 Occ=0.000000D+00 E= 1.557828D+00
MO Center= 4.0D-02, -5.4D-06, 1.7D-05, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.735908 1 V gxxyz 108 -2.072734 1 V gxxyy
110 2.073088 1 V gxxzz 116 -1.239371 1 V gyyyz
118 -1.232773 1 V gyzzz 147 -1.048480 2 N dyz
74 0.598028 1 V fxyz 40 0.587622 1 V dyz
84 0.530354 1 V fxyz 34 0.523392 1 V dyz
Vector 94 Occ=0.000000D+00 E= 1.558143D+00
MO Center= 4.0D-02, -5.2D-06, 1.6D-05, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.142219 1 V gxxyz 108 2.904648 1 V gxxyy
110 -2.826404 1 V gxxzz 116 -0.903977 1 V gyyyz
118 -0.884233 1 V gyzzz 147 -0.757446 2 N dyz
115 -0.617172 1 V gyyyy 119 0.619850 1 V gzzzz
129 -0.616510 2 N s 148 0.605843 2 N dzz
Vector 95 Occ=0.000000D+00 E= 1.722997D+00
MO Center= 4.8D-01, 1.7D-06, -5.1D-06, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 10.878043 1 V px 133 -8.434234 2 N s
36 8.327542 1 V dxx 30 7.221181 1 V dxx
83 -6.442511 1 V fxyy 85 -6.458911 1 V fxzz
4 5.326737 1 V s 5 -4.438341 1 V s
15 4.193793 1 V px 12 4.099292 1 V px
Vector 96 Occ=0.000000D+00 E= 1.894438D+00
MO Center= 1.1D+00, -5.1D-05, 1.6D-04, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 19.821665 2 N s 4 -17.061508 1 V s
129 16.740162 2 N s 30 -11.979876 1 V dxx
18 -10.890291 1 V px 36 -9.020450 1 V dxx
130 -8.164481 2 N px 6 6.364971 1 V s
12 -5.624074 1 V px 5 4.903588 1 V s
Vector 97 Occ=0.000000D+00 E= 1.931787D+00
MO Center= 4.9D-01, -1.1D-04, 3.3D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 11.498802 1 V pz 17 -9.349333 1 V pz
107 3.907101 1 V gxxxz 19 -3.749311 1 V py
38 3.219990 1 V dxz 16 3.048457 1 V py
112 -2.999958 1 V gxyyz 114 -2.996831 1 V gxzzz
145 2.954442 2 N dxz 32 2.901847 1 V dxz
Vector 98 Occ=0.000000D+00 E= 1.948412D+00
MO Center= 5.1D-01, -3.0D-06, 8.5D-06, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 11.444089 1 V py 16 -9.306668 1 V py
106 3.919469 1 V gxxxy 20 3.731493 1 V pz
37 3.171720 1 V dxy 17 -3.034555 1 V pz
144 2.969549 2 N dxy 111 -2.945722 1 V gxyyy
113 -2.941955 1 V gxyzz 31 2.855086 1 V dxy
Vector 99 Occ=0.000000D+00 E= 1.956876D+00
MO Center= 1.0D+00, 1.4D-04, -4.2D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 15.464550 2 N s 4 -8.931378 1 V s
30 -5.950191 1 V dxx 36 -5.744248 1 V dxx
125 -5.257669 2 N s 5 4.933133 1 V s
105 4.941956 1 V gxxxx 143 -4.112149 2 N dxx
146 -3.241106 2 N dyy 148 -3.225564 2 N dzz
Vector 100 Occ=0.000000D+00 E= 2.545419D+00
MO Center= 1.0D-01, -1.4D-06, 4.4D-06, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 35.141246 2 N s 133 30.112317 2 N s
30 -24.256779 1 V dxx 18 -23.686609 1 V px
36 -22.906541 1 V dxx 4 -17.338677 1 V s
12 -11.399292 1 V px 130 -10.286593 2 N px
48 -10.192674 1 V dxx 15 -8.720772 1 V px
Vector 101 Occ=0.000000D+00 E= 2.685936D+00
MO Center= -3.1D-01, 3.7D-06, -1.2D-05, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 39.002094 1 V s 5 -24.337346 1 V s
51 -18.343257 1 V dyy 53 -18.340860 1 V dzz
48 -16.571095 1 V dxx 7 16.311788 1 V s
39 -12.633013 1 V dyy 41 -12.652205 1 V dzz
36 -8.876570 1 V dxx 6 -8.756894 1 V s
Vector 102 Occ=0.000000D+00 E= 3.158130D+00
MO Center= -2.7D-01, -6.8D-06, 2.2D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 2.706419 1 V dyz 34 2.639265 1 V dyz
109 -2.611984 1 V gxxyz 116 -2.588050 1 V gyyyz
118 -2.590080 1 V gyzzz 41 -2.430053 1 V dzz
35 -2.173158 1 V dzz 119 2.091105 1 V gzzzz
108 -1.989920 1 V gxxyy 110 1.622555 1 V gxxzz
Vector 103 Occ=0.000000D+00 E= 3.158168D+00
MO Center= -2.7D-01, 1.6D-06, -5.3D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.800640 1 V dyz 34 3.706403 1 V dyz
109 -3.667325 1 V gxxyz 116 -3.635653 1 V gyyyz
118 -3.636338 1 V gyzzz 39 -1.376800 1 V dyy
41 1.371956 1 V dzz 33 -1.341666 1 V dyy
35 1.338927 1 V dzz 108 1.325435 1 V gxxyy
Vector 104 Occ=0.000000D+00 E= 3.166380D+00
MO Center= -3.0D-01, 4.2D-05, -1.3D-04, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -4.593437 1 V gxxxz 38 4.489160 1 V dxz
32 4.351837 1 V dxz 112 -4.233890 1 V gxyyz
114 -4.234194 1 V gxzzz 106 1.496965 1 V gxxxy
37 -1.462986 1 V dxy 31 -1.418232 1 V dxy
111 1.379764 1 V gxyyy 113 1.380192 1 V gxyzz
Vector 105 Occ=0.000000D+00 E= 3.172619D+00
MO Center= -3.0D-01, 4.8D-07, -1.8D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 -4.609965 1 V gxxxy 37 4.501998 1 V dxy
31 4.369189 1 V dxy 111 -4.240101 1 V gxyyy
113 -4.241003 1 V gxyzz 107 -1.502363 1 V gxxxz
38 1.467173 1 V dxz 32 1.423892 1 V dxz
112 -1.380961 1 V gxyyz 114 -1.382205 1 V gxzzz
Vector 106 Occ=0.000000D+00 E= 3.180005D+00
MO Center= -1.4D-01, -3.5D-05, 1.1D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 7.739698 2 N s 4 -6.984278 1 V s
30 -5.214528 1 V dxx 36 -4.514741 1 V dxx
18 -3.990162 1 V px 39 3.879433 1 V dyy
105 3.747818 1 V gxxxx 117 -3.736846 1 V gyyzz
41 3.224380 1 V dzz 133 3.069661 2 N s
Vector 107 Occ=0.000000D+00 E= 3.370889D+00
MO Center= -2.6D-01, 2.1D-05, -6.4D-05, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 27.171632 1 V pz 20 -10.434800 1 V pz
16 -8.859652 1 V py 14 7.127423 1 V pz
72 -7.088277 1 V fxxz 77 -6.957098 1 V fyyz
79 -6.957572 1 V fzzz 82 -6.646013 1 V fxxz
87 -6.560410 1 V fyyz 89 -6.560236 1 V fzzz
Vector 108 Occ=0.000000D+00 E= 3.380399D+00
MO Center= -2.5D-01, -2.0D-06, 6.6D-06, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 27.151619 1 V py 19 -10.428208 1 V py
17 8.853006 1 V pz 13 7.123583 1 V py
71 -7.083636 1 V fxxy 76 -6.955304 1 V fyyy
78 -6.955867 1 V fyzz 81 -6.638969 1 V fxxy
86 -6.553539 1 V fyyy 88 -6.553319 1 V fyzz
Vector 109 Occ=0.000000D+00 E= 3.407214D+00
MO Center= -3.2D-01, -2.6D-05, 8.0D-05, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 9.651443 1 V px 70 -8.168678 1 V fxxx
12 7.655113 1 V px 73 -7.592621 1 V fxyy
75 -7.592513 1 V fxzz 15 6.799079 1 V px
83 -5.918663 1 V fxyy 85 -5.917164 1 V fxzz
80 -5.305402 1 V fxxx 21 3.603813 1 V px
Vector 110 Occ=0.000000D+00 E= 3.731682D+00
MO Center= 1.2D+00, 1.1D-05, -3.3D-05, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.137107 1 V pz 107 2.045171 1 V gxxxz
128 -1.694438 2 N pz 124 1.219081 2 N pz
38 -0.951063 1 V dxz 87 -0.838607 1 V fyyz
89 -0.838872 1 V fzzz 32 -0.804795 1 V dxz
82 -0.755728 1 V fxxz 132 0.754360 2 N pz
Vector 111 Occ=0.000000D+00 E= 3.774148D+00
MO Center= 1.2D+00, 7.1D-07, -2.2D-06, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.037982 1 V py 106 1.997195 1 V gxxxy
127 -1.687840 2 N py 123 1.218714 2 N py
37 -0.922526 1 V dxy 86 -0.801638 1 V fyyy
88 -0.801938 1 V fyzz 31 -0.777393 1 V dxy
131 0.752478 2 N py 81 -0.716840 1 V fxxy
Vector 112 Occ=0.000000D+00 E= 4.515785D+00
MO Center= 2.4D-01, -1.0D-06, 3.2D-06, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.923022 1 V s 5 -3.638849 1 V s
95 2.400856 1 V gxxzz 93 2.205764 1 V gxxyy
129 2.053280 2 N s 6 1.574264 1 V s
126 1.301619 2 N px 51 -1.293948 1 V dyy
53 -1.296145 1 V dzz 48 -1.277272 1 V dxx
Vector 113 Occ=0.000000D+00 E= 4.554514D+00
MO Center= -2.8D-01, 1.2D-06, -3.6D-06, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.196565 1 V fyzz 67 1.265800 1 V fyyz
78 -1.011028 1 V fyzz 66 -0.727018 1 V fyyy
77 -0.587477 1 V fyyz 69 -0.433582 1 V fzzz
88 0.368506 1 V fyzz 76 0.336982 1 V fyyy
87 0.209314 1 V fyyz 79 0.196076 1 V fzzz
Vector 114 Occ=0.000000D+00 E= 4.554517D+00
MO Center= -2.8D-01, 1.1D-06, -3.5D-06, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.188752 1 V fyyz 68 -1.283610 1 V fyzz
77 -1.011172 1 V fyyz 69 -0.734827 1 V fzzz
78 0.587197 1 V fyzz 66 0.415767 1 V fyyy
87 0.364765 1 V fyyz 79 0.336844 1 V fzzz
88 -0.217827 1 V fyzz 76 -0.196360 1 V fyyy
Vector 115 Occ=0.000000D+00 E= 4.562116D+00
MO Center= 4.4D-01, 5.2D-06, -1.6D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.461708 1 V fxyz 74 -1.213226 1 V fxyz
141 -1.063191 2 N dyz 63 -0.904373 1 V fxyy
65 0.903872 1 V fxzz 94 -0.731096 1 V gxxyz
147 0.644488 2 N dyz 73 0.445411 1 V fxyy
75 -0.445618 1 V fxzz 140 0.389405 2 N dyy
Vector 116 Occ=0.000000D+00 E= 4.563231D+00
MO Center= 3.3D-01, 6.8D-06, -2.1D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.885787 1 V fxyz 63 1.391801 1 V fxyy
65 -1.181745 1 V fxzz 74 -0.922475 1 V fxyz
141 -0.710570 2 N dyz 75 0.670667 1 V fxzz
93 -0.662534 1 V gxxyy 73 -0.588027 1 V fxyy
94 -0.505859 1 V gxxyz 140 -0.486411 2 N dyy
Vector 117 Occ=0.000000D+00 E= 4.567594D+00
MO Center= 6.1D-01, 6.9D-07, -2.0D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.244425 1 V fxyz 141 1.164979 2 N dyz
74 -0.965382 1 V fxyz 63 -0.829382 1 V fxyy
65 0.831036 1 V fxzz 84 0.641377 1 V fxyz
147 -0.610929 2 N dyz 140 -0.432506 2 N dyy
142 0.432654 2 N dzz 73 0.357394 1 V fxyy
Vector 118 Occ=0.000000D+00 E= 4.567923D+00
MO Center= 6.7D-01, 4.1D-08, -3.0D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.568236 1 V fxyz 65 -1.156591 1 V fxzz
63 0.953636 1 V fxyy 141 0.887644 2 N dyz
5 0.726994 1 V s 74 -0.669571 1 V fxyz
4 -0.621988 1 V s 142 -0.608438 2 N dzz
140 0.590202 2 N dyy 73 -0.503287 1 V fxyy
Vector 119 Occ=0.000000D+00 E= 4.667434D+00
MO Center= 5.4D-01, -5.4D-06, 1.7D-05, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 3.667038 1 V pz 17 -2.208959 1 V pz
145 1.552965 2 N dxz 62 -1.496583 1 V fxxz
139 -1.377480 2 N dxz 99 -1.225469 1 V gxzzz
97 -1.204448 1 V gxyyz 19 -1.196058 1 V py
32 1.167145 1 V dxz 92 1.109053 1 V gxxxz
Vector 120 Occ=0.000000D+00 E= 4.689986D+00
MO Center= 3.6D-01, 1.7D-06, -5.3D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 3.729718 1 V py 16 -2.425291 1 V py
61 -1.691998 1 V fxxy 144 1.479622 2 N dxy
98 -1.246148 1 V gxyzz 20 1.216465 1 V pz
96 -1.218369 1 V gxyyy 138 -1.213800 2 N dxy
71 1.165241 1 V fxxy 91 1.160966 1 V gxxxy
Vector 121 Occ=0.000000D+00 E= 4.777015D+00
MO Center= 9.1D-01, -1.0D-05, 3.2D-05, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -28.283157 1 V s 4 27.870806 1 V s
6 11.401641 1 V s 48 -11.237487 1 V dxx
51 -10.141516 1 V dyy 53 -10.140511 1 V dzz
7 6.524595 1 V s 117 5.916918 1 V gyyzz
110 5.193375 1 V gxxzz 108 5.139066 1 V gxxyy
Vector 122 Occ=0.000000D+00 E= 4.791860D+00
MO Center= 4.2D-01, 9.6D-06, -2.9D-05, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.251024 1 V pz 62 1.911780 1 V fxxz
72 -1.518758 1 V fxxz 20 -1.346043 1 V pz
139 -1.212209 2 N dxz 107 -1.184207 1 V gxxxz
16 -0.734164 1 V py 32 0.640362 1 V dxz
61 -0.623518 1 V fxxy 67 -0.513745 1 V fyyz
Vector 123 Occ=0.000000D+00 E= 4.816006D+00
MO Center= 5.7D-01, -9.6D-06, 2.9D-05, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.085140 1 V py 61 1.746248 1 V fxxy
71 -1.421773 1 V fxxy 138 -1.336920 2 N dxy
106 -1.278454 1 V gxxxy 19 -1.072095 1 V py
31 0.721444 1 V dxy 17 0.680145 1 V pz
62 0.569615 1 V fxxz 37 0.556214 1 V dxy
Vector 124 Occ=0.000000D+00 E= 4.863146D+00
MO Center= -2.7D-01, 8.5D-06, -2.6D-05, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -3.347773 1 V gyzzz 101 3.302456 1 V gyyyz
118 1.345825 1 V gyzzz 116 -1.334827 1 V gyyyz
102 -0.218392 1 V gyyzz 94 0.132941 1 V gxxyz
117 0.085710 1 V gyyzz 109 -0.068131 1 V gxxyz
95 -0.053234 1 V gxxzz 93 0.052898 1 V gxxyy
Vector 125 Occ=0.000000D+00 E= 4.863165D+00
MO Center= -2.7D-01, 8.6D-06, -2.6D-05, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 4.941029 1 V gyyzz 117 -2.049322 1 V gyyzz
104 -0.866082 1 V gzzzz 100 -0.842754 1 V gyyyy
5 0.344860 1 V s 119 0.318431 1 V gzzzz
115 0.312754 1 V gyyyy 3 0.186898 1 V s
103 -0.163087 1 V gyzzz 48 0.130982 1 V dxx
Vector 126 Occ=0.000000D+00 E= 4.865273D+00
MO Center= -2.7D-01, -8.0D-06, 2.5D-05, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 5.791166 1 V gxyzz 97 4.023511 1 V gxyyz
113 -2.331066 1 V gxyzz 96 -1.917368 1 V gxyyy
112 -1.608155 1 V gxyyz 99 -1.379482 1 V gxzzz
111 0.767588 1 V gxyyy 114 0.563722 1 V gxzzz
20 -0.080760 1 V pz 17 0.067001 1 V pz
Vector 127 Occ=0.000000D+00 E= 4.865282D+00
MO Center= -2.7D-01, -8.1D-06, 2.4D-05, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.772844 1 V gxyyz 98 -4.077209 1 V gxyzz
112 -2.317354 1 V gxyyz 99 -1.935689 1 V gxzzz
113 1.648496 1 V gxyzz 96 1.325780 1 V gxyyy
114 0.781354 1 V gxzzz 111 -0.523421 1 V gxyyy
19 -0.081122 1 V py 16 0.063200 1 V py
Vector 128 Occ=0.000000D+00 E= 4.912548D+00
MO Center= -2.3D-01, 3.3D-06, -1.0D-05, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 6.096919 1 V gxxyz 109 -2.811800 1 V gxxyz
93 -2.242069 1 V gxxyy 95 2.244558 1 V gxxzz
108 1.034970 1 V gxxyy 110 -1.034202 1 V gxxzz
101 -1.028489 1 V gyyyz 103 -0.983037 1 V gyzzz
116 0.535024 1 V gyyyz 118 0.516774 1 V gyzzz
Vector 129 Occ=0.000000D+00 E= 4.912905D+00
MO Center= -2.3D-01, 2.9D-06, -9.0D-06, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.484897 1 V gxxyz 95 -3.157766 1 V gxxzz
93 2.936596 1 V gxxyy 109 -2.068262 1 V gxxyz
108 -1.481112 1 V gxxyy 110 1.329379 1 V gxxzz
101 -0.811502 1 V gyyyz 4 -0.727682 1 V s
5 0.664819 1 V s 103 -0.668050 1 V gyzzz
Vector 130 Occ=0.000000D+00 E= 5.006990D+00
MO Center= -6.0D-02, 5.7D-06, -1.7D-05, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 3.581162 1 V pz 92 -3.382678 1 V gxxxz
17 -2.762330 1 V pz 97 2.288317 1 V gxyyz
99 2.208192 1 V gxzzz 112 -1.902659 1 V gxyyz
114 -1.870713 1 V gxzzz 107 1.828061 1 V gxxxz
32 1.396327 1 V dxz 38 1.394874 1 V dxz
Vector 131 Occ=0.000000D+00 E= 5.018975D+00
MO Center= -1.7D-02, -1.4D-06, 4.1D-06, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 3.615828 1 V py 91 -3.346418 1 V gxxxy
16 -2.738485 1 V py 96 2.204652 1 V gxyyy
98 2.126044 1 V gxyzz 111 -1.883443 1 V gxyyy
113 -1.852101 1 V gxyzz 106 1.778597 1 V gxxxy
31 1.444361 1 V dxy 37 1.431515 1 V dxy
Vector 132 Occ=0.000000D+00 E= 5.045540D+00
MO Center= -6.5D-02, -6.1D-06, 1.9D-05, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 6.812773 2 N s 18 -5.135000 1 V px
5 -4.750705 1 V s 108 4.292338 1 V gxxyy
110 4.249409 1 V gxxzz 30 -4.201401 1 V dxx
36 -4.062963 1 V dxx 48 -3.820335 1 V dxx
129 2.907104 2 N s 6 2.686495 1 V s
Vector 133 Occ=0.000000D+00 E= 5.233902D+00
MO Center= 2.7D-01, 1.9D-06, -5.8D-06, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 45.063670 1 V s 5 -37.646318 1 V s
51 -15.398621 1 V dyy 53 -15.398151 1 V dzz
48 -13.187193 1 V dxx 7 10.301721 1 V s
18 10.139613 1 V px 6 8.983178 1 V s
117 8.560581 1 V gyyzz 129 -7.982743 2 N s
Vector 134 Occ=0.000000D+00 E= 5.828348D+00
MO Center= 5.6D-01, -3.1D-06, 9.5D-06, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 14.589959 1 V s 5 -12.970942 1 V s
129 -6.503029 2 N s 6 4.727782 1 V s
51 -4.584479 1 V dyy 53 -4.584218 1 V dzz
48 -4.140175 1 V dxx 36 3.869107 1 V dxx
117 3.674775 1 V gyyzz 70 -3.601755 1 V fxxx
Vector 135 Occ=0.000000D+00 E= 8.669009D+00
MO Center= -2.7D-01, 1.1D-06, -3.5D-06, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 21.022330 1 V pz 20 -12.222602 1 V pz
14 7.597452 1 V pz 16 -6.852947 1 V py
72 -4.280360 1 V fxxz 77 -4.261222 1 V fyyz
79 -4.261518 1 V fzzz 19 3.984377 1 V py
82 -3.298904 1 V fxxz 87 -3.300283 1 V fyyz
Vector 136 Occ=0.000000D+00 E= 8.677598D+00
MO Center= -2.7D-01, 4.4D-08, -1.1D-07, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 21.025592 1 V py 19 -12.227405 1 V py
13 7.597154 1 V py 17 6.853991 1 V pz
71 -4.280232 1 V fxxy 76 -4.261286 1 V fyyy
78 -4.261604 1 V fyzz 20 -3.985927 1 V pz
81 -3.297934 1 V fxxy 86 -3.299335 1 V fyyy
Vector 137 Occ=0.000000D+00 E= 8.711051D+00
MO Center= -2.4D-01, -1.2D-06, 3.5D-06, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 7.715886 1 V px 73 -4.704620 1 V fxyy
75 -4.705121 1 V fxzz 70 -4.659937 1 V fxxx
18 3.792057 1 V px 15 3.281850 1 V px
21 2.958589 1 V px 60 -2.795916 1 V fxxx
63 -2.779801 1 V fxyy 65 -2.778408 1 V fxzz
Vector 138 Occ=0.000000D+00 E= 1.001266D+01
MO Center= -2.7D-01, 5.5D-07, -1.7D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 13.361127 1 V dyz 94 -8.964876 1 V gxxyz
101 -8.970448 1 V gyyyz 103 -8.970210 1 V gyzzz
46 -8.895468 1 V dyz 109 -6.605147 1 V gxxyz
116 -6.587269 1 V gyyyz 118 -6.587448 1 V gyzzz
33 -4.223940 1 V dyy 35 4.214932 1 V dzz
Vector 139 Occ=0.000000D+00 E= 1.001300D+01
MO Center= -2.7D-01, 5.8D-07, -1.8D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 8.438685 1 V dyz 35 -6.747365 1 V dzz
33 6.613556 1 V dyy 94 -5.662082 1 V gxxyz
101 -5.665813 1 V gyyyz 103 -5.665214 1 V gyzzz
46 -5.618230 1 V dyz 104 4.513076 1 V gzzzz
93 -4.482269 1 V gxxyy 95 4.482471 1 V gxxzz
Vector 140 Occ=0.000000D+00 E= 1.004578D+01
MO Center= -2.8D-01, -7.6D-07, 2.3D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 15.281672 1 V dxz 92 -10.122198 1 V gxxxz
97 -10.145436 1 V gxyyz 99 -10.144961 1 V gxzzz
44 -9.975037 1 V dxz 107 -7.751064 1 V gxxxz
112 -7.543711 1 V gxyyz 114 -7.544084 1 V gxzzz
31 -4.984298 1 V dxy 91 3.301475 1 V gxxxy
Vector 141 Occ=0.000000D+00 E= 1.005440D+01
MO Center= -2.8D-01, -6.2D-07, 1.9D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 15.279704 1 V dxy 91 -10.122004 1 V gxxxy
96 -10.145051 1 V gxyyy 98 -10.144495 1 V gxyzz
43 -9.975167 1 V dxy 106 -7.747866 1 V gxxxy
111 -7.542366 1 V gxyyy 113 -7.542773 1 V gxyzz
32 4.983655 1 V dxz 92 -3.301410 1 V gxxxz
Vector 142 Occ=0.000000D+00 E= 1.055314D+01
MO Center= -2.8D-01, -1.7D-07, 5.1D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 11.427944 1 V dxx 102 7.411522 1 V gyyzz
42 -6.615202 1 V dxx 90 -5.932633 1 V gxxxx
33 -5.850686 1 V dyy 35 -5.776773 1 V dzz
129 -5.598512 2 N s 117 5.456381 1 V gyyzz
105 -4.649240 1 V gxxxx 133 -4.258037 2 N s
Vector 143 Occ=0.000000D+00 E= 1.190093D+01
MO Center= -2.9D-01, -1.1D-07, 3.3D-07, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 26.586208 1 V s 5 -21.876857 1 V s
4 20.921915 1 V s 30 17.299773 1 V dxx
33 14.755727 1 V dyy 35 14.728760 1 V dzz
36 11.395240 1 V dxx 39 9.490714 1 V dyy
41 9.488109 1 V dzz 93 -8.574930 1 V gxxyy
Vector 144 Occ=0.000000D+00 E= 1.257238D+01
MO Center= 1.4D+00, 3.7D-09, -8.2D-09, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 8.542397 2 N s 125 6.928528 2 N s
140 -3.228552 2 N dyy 142 -3.226670 2 N dzz
137 -3.197925 2 N dxx 4 -2.889536 1 V s
146 -2.614751 2 N dyy 148 -2.615738 2 N dzz
143 -2.317505 2 N dxx 18 -2.129857 1 V px
Vector 145 Occ=0.000000D+00 E= 5.026914D+01
MO Center= 1.2D+00, 2.2D-09, -5.4D-09, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 13.703511 1 V s 4 8.877480 1 V s
129 8.867587 2 N s 33 8.191788 1 V dyy
35 8.191851 1 V dzz 3 -6.970088 1 V s
2 -6.669123 1 V s 30 6.130436 1 V dxx
125 5.205984 2 N s 121 -4.251587 2 N s
Vector 146 Occ=0.000000D+00 E= 5.083207D+01
MO Center= -1.5D-01, -1.2D-09, 3.7D-09, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 42.761546 1 V s 4 41.398171 1 V s
30 29.428498 1 V dxx 33 27.451182 1 V dyy
35 27.451339 1 V dzz 2 -21.180695 1 V s
3 -20.977068 1 V s 5 -14.992718 1 V s
93 -10.495894 1 V gxxyy 95 -10.495994 1 V gxxzz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.971287D+02
MO Center= -2.7D-01, 2.7D-11, -8.4D-11, r^2= 1.7D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.981037 1 V s 2 -0.201282 1 V s
Vector 2 Occ=1.000000D+00 E=-2.244560D+01
MO Center= -2.7D-01, -2.0D-08, 6.2D-08, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.956575 1 V s 1 0.212355 1 V s
4 -0.144468 1 V s 5 0.137460 1 V s
6 -0.110857 1 V s 30 -0.042413 1 V dxx
36 -0.041161 1 V dxx 3 -0.040571 1 V s
39 -0.032491 1 V dyy 41 -0.032618 1 V dzz
Vector 3 Occ=1.000000D+00 E=-1.897322D+01
MO Center= -2.7D-01, -4.5D-09, 1.3D-08, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.000605 1 V px
Vector 4 Occ=1.000000D+00 E=-1.894416D+01
MO Center= -2.7D-01, 2.3D-08, -7.0D-08, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.951098 1 V pz 10 -0.310105 1 V py
Vector 5 Occ=1.000000D+00 E=-1.894205D+01
MO Center= -2.7D-01, -2.0D-09, 6.9D-09, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.951081 1 V py 11 0.310100 1 V pz
Vector 6 Occ=1.000000D+00 E=-1.458640D+01
MO Center= 1.4D+00, -4.9D-08, 1.5D-07, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.559160 2 N s 121 0.458228 2 N s
129 0.057000 2 N s
Vector 7 Occ=1.000000D+00 E=-2.811567D+00
MO Center= -2.7D-01, 7.7D-07, -2.4D-06, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.700774 1 V s 4 -0.271210 1 V s
30 0.201348 1 V dxx 6 -0.152565 1 V s
35 0.151603 1 V dzz 33 0.149147 1 V dyy
5 -0.110002 1 V s 36 0.063361 1 V dxx
39 0.056878 1 V dyy 41 0.056878 1 V dzz
Vector 8 Occ=1.000000D+00 E=-1.898823D+00
MO Center= -2.6D-01, 7.4D-07, -2.3D-06, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.009504 1 V px 125 0.043525 2 N s
18 0.043162 1 V px 30 0.027136 1 V dxx
126 -0.025822 2 N px
Vector 9 Occ=1.000000D+00 E=-1.816781D+00
MO Center= -2.7D-01, -8.5D-07, 2.6D-06, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.957046 1 V pz 13 -0.311932 1 V py
17 -0.167653 1 V pz 20 0.140647 1 V pz
16 0.054646 1 V py 19 -0.045844 1 V py
Vector 10 Occ=1.000000D+00 E=-1.815531D+00
MO Center= -2.7D-01, 1.6D-07, -4.8D-07, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.957764 1 V py 14 0.312166 1 V pz
16 -0.158850 1 V py 19 0.134075 1 V py
17 -0.051772 1 V pz 20 0.043697 1 V pz
Vector 11 Occ=1.000000D+00 E=-9.281804D-01
MO Center= 1.2D+00, -2.1D-06, 6.4D-06, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.591855 2 N s 129 0.310455 2 N s
121 -0.194619 2 N s 12 -0.182710 1 V px
30 0.159106 1 V dxx 120 -0.126431 2 N s
3 -0.099189 1 V s 35 -0.083035 1 V dzz
33 -0.078043 1 V dyy 4 0.058823 1 V s
Vector 12 Occ=1.000000D+00 E=-5.290614D-01
MO Center= 1.1D+00, 1.5D-04, -4.8D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.514990 1 V dxx 126 -0.367991 2 N px
129 -0.273962 2 N s 122 -0.263380 2 N px
35 -0.225799 1 V dzz 130 -0.219608 2 N px
33 -0.216446 1 V dyy 133 -0.174743 2 N s
125 -0.127719 2 N s 5 0.083785 1 V s
Vector 13 Occ=1.000000D+00 E=-5.276516D-01
MO Center= 9.7D-01, -6.8D-07, 3.1D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.657191 1 V dxy 127 0.349918 2 N py
131 0.292309 2 N py 123 0.239067 2 N py
32 0.214286 1 V dxz 128 0.114095 2 N pz
132 0.095310 2 N pz 106 0.080436 1 V gxxxy
124 0.077950 2 N pz 19 0.076911 1 V py
Vector 14 Occ=0.000000D+00 E=-4.188452D-01
MO Center= 8.2D-01, -1.8D-04, 5.6D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.815236 1 V dxz 128 0.302408 2 N pz
132 0.276230 2 N pz 31 -0.265814 1 V dxy
124 0.206713 2 N pz 127 -0.098604 2 N py
131 -0.090068 2 N py 50 0.087904 1 V dxz
107 0.076250 1 V gxxxz 123 -0.067401 2 N py
Vector 15 Occ=0.000000D+00 E=-3.265658D-01
MO Center= -5.2D-01, -6.8D-05, 2.1D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.616464 1 V s 30 -0.295659 1 V dxx
35 0.287534 1 V dzz 33 0.282382 1 V dyy
3 -0.137032 1 V s 15 -0.127944 1 V px
7 0.096159 1 V s 5 -0.084586 1 V s
6 -0.080512 1 V s 129 -0.074315 2 N s
Vector 16 Occ=0.000000D+00 E=-2.756100D-01
MO Center= -2.5D-01, -3.6D-04, 1.1D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.339243 1 V dxy 32 0.436586 1 V dxz
131 -0.190768 2 N py 16 -0.178951 1 V py
49 0.175928 1 V dxy 127 -0.172100 2 N py
19 -0.123120 1 V py 123 -0.116336 2 N py
135 -0.090616 2 N py 37 0.089890 1 V dxy
Vector 17 Occ=0.000000D+00 E=-2.728643D-01
MO Center= -2.8D-01, -1.0D-04, 2.9D-04, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.973727 1 V dyz 35 -0.668689 1 V dzz
33 0.659301 1 V dyy 52 0.149037 1 V dyz
40 0.108418 1 V dyz 53 -0.104957 1 V dzz
51 0.098256 1 V dyy 41 -0.074179 1 V dzz
39 0.073703 1 V dyy 46 0.055888 1 V dyz
Vector 18 Occ=0.000000D+00 E=-2.726854D-01
MO Center= -2.8D-01, 3.8D-04, -1.2D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.328220 1 V dyz 33 -0.486936 1 V dyy
35 0.487000 1 V dzz 52 0.206363 1 V dyz
40 0.149425 1 V dyz 46 0.076647 1 V dyz
51 -0.075655 1 V dyy 53 0.075629 1 V dzz
39 -0.054788 1 V dyy 41 0.054793 1 V dzz
Vector 19 Occ=0.000000D+00 E=-2.597312D-01
MO Center= -2.4D-01, 1.5D-03, -4.6D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.194600 1 V dxz 31 -0.389471 1 V dxy
17 -0.281626 1 V pz 132 -0.192140 2 N pz
50 0.179040 1 V dxz 128 -0.167328 2 N pz
124 -0.113075 2 N pz 20 -0.104980 1 V pz
136 -0.102394 2 N pz 16 0.092186 1 V py
Vector 20 Occ=0.000000D+00 E=-2.544545D-01
MO Center= -7.8D-01, -1.2D-03, 3.8D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.608789 1 V dxx 18 -0.293829 1 V px
33 -0.272162 1 V dyy 15 -0.253454 1 V px
35 -0.238930 1 V dzz 130 0.199192 2 N px
126 0.181355 2 N px 7 0.136043 1 V s
122 0.131213 2 N px 24 -0.127878 1 V px
Vector 21 Occ=0.000000D+00 E=-1.630236D-01
MO Center= -3.3D-01, -4.0D-05, 1.2D-04, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.714721 1 V py 19 -0.979929 1 V py
31 0.628868 1 V dxy 17 0.557284 1 V pz
25 0.455509 1 V py 20 -0.318052 1 V pz
131 -0.237502 2 N py 32 0.204930 1 V dxz
135 -0.177838 2 N py 127 -0.175900 2 N py
Vector 22 Occ=0.000000D+00 E=-1.512072D-01
MO Center= -2.7D-01, -1.2D-04, 3.6D-04, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.687902 1 V pz 20 -1.013143 1 V pz
32 0.735473 1 V dxz 16 -0.551462 1 V py
26 0.472745 1 V pz 19 0.331418 1 V py
132 -0.272334 2 N pz 31 -0.239573 1 V dxy
136 -0.223404 2 N pz 128 -0.197132 2 N pz
Vector 23 Occ=0.000000D+00 E=-1.145081D-01
MO Center= 1.3D+00, 7.0D-05, -2.3D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.582814 1 V s 24 0.574305 1 V px
8 0.412534 1 V s 129 -0.373497 2 N s
30 0.299417 1 V dxx 33 -0.206688 1 V dyy
133 -0.204061 2 N s 35 -0.194540 1 V dzz
27 0.164025 1 V px 4 -0.145623 1 V s
Vector 24 Occ=0.000000D+00 E=-9.396346D-02
MO Center= -3.0D+00, -2.0D-04, 5.9D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.180424 1 V s 27 -0.472196 1 V px
4 -0.375723 1 V s 24 -0.317159 1 V px
18 0.254063 1 V px 15 0.235181 1 V px
133 -0.195460 2 N s 30 -0.183111 1 V dxx
7 0.170897 1 V s 129 -0.168427 2 N s
Vector 25 Occ=0.000000D+00 E=-7.283913D-02
MO Center= 1.2D+00, -9.1D-04, 2.8D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.137086 1 V dxy 49 0.495616 1 V dxy
28 0.472681 1 V py 56 0.365092 1 V dxz
19 -0.314738 1 V py 31 -0.244591 1 V dxy
50 0.159330 1 V dxz 29 0.149211 1 V pz
16 0.135688 1 V py 81 -0.126323 1 V fxxy
Vector 26 Occ=0.000000D+00 E=-7.087738D-02
MO Center= 1.3D+00, 3.0D-05, -2.9D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.064854 1 V dxz 29 0.574904 1 V pz
50 0.442202 1 V dxz 55 -0.338409 1 V dxy
32 -0.233207 1 V dxz 20 -0.206329 1 V pz
28 -0.186695 1 V py 49 -0.140302 1 V dxy
82 -0.119871 1 V fxxz 26 0.075302 1 V pz
Vector 27 Occ=0.000000D+00 E=-7.054743D-02
MO Center= -2.7D-01, 1.7D-03, -2.6D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.165786 1 V dyz 57 -0.418676 1 V dyy
59 0.417148 1 V dzz 52 0.341754 1 V dyz
34 -0.313830 1 V dyz 51 -0.122948 1 V dyy
53 0.121952 1 V dzz 35 -0.112746 1 V dzz
33 0.112102 1 V dyy 40 0.025306 1 V dyz
Vector 28 Occ=0.000000D+00 E=-6.915278D-02
MO Center= -2.7D-01, -8.0D-04, 2.7D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.839475 1 V dyz 57 0.638956 1 V dyy
59 -0.531988 1 V dzz 52 0.237246 1 V dyz
34 -0.216572 1 V dyz 51 0.180406 1 V dyy
35 0.153761 1 V dzz 53 -0.150356 1 V dzz
33 -0.148111 1 V dyy 8 -0.109292 1 V s
Vector 29 Occ=0.000000D+00 E=-6.437463D-02
MO Center= -1.9D+00, -1.3D-04, 4.9D-06, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.836300 1 V py 19 -1.185660 1 V py
28 -0.997569 1 V py 55 0.849138 1 V dxy
17 0.606962 1 V pz 20 -0.391841 1 V pz
25 0.376959 1 V py 29 -0.329513 1 V pz
49 0.317463 1 V dxy 135 -0.286085 2 N py
Vector 30 Occ=0.000000D+00 E=-6.248860D-02
MO Center= -2.0D+00, 2.3D-03, -6.7D-03, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.704794 1 V pz 20 -1.094502 1 V pz
56 0.989520 1 V dxz 29 -0.957682 1 V pz
16 -0.559993 1 V py 26 0.454608 1 V pz
50 0.369549 1 V dxz 19 0.359449 1 V py
136 -0.346549 2 N pz 55 -0.326680 1 V dxy
Vector 31 Occ=0.000000D+00 E=-6.164426D-02
MO Center= 7.9D-01, -2.1D-03, 6.7D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.847639 1 V dxx 59 -0.617359 1 V dzz
57 -0.559312 1 V dyy 8 0.525722 1 V s
133 -0.298156 2 N s 48 0.255132 1 V dxx
27 0.251995 1 V px 24 0.220424 1 V px
129 -0.220116 2 N s 134 -0.206648 2 N px
Vector 32 Occ=0.000000D+00 E=-4.129842D-02
MO Center= 1.9D+00, 1.4D-04, -4.0D-04, r^2= 4.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 7.005096 1 V s 54 -2.219290 1 V dxx
7 -2.014075 1 V s 59 -1.745429 1 V dzz
57 -1.734756 1 V dyy 24 -0.774446 1 V px
27 0.770229 1 V px 51 -0.725634 1 V dyy
53 -0.711723 1 V dzz 48 -0.644475 1 V dxx
Vector 33 Occ=0.000000D+00 E=-3.063975D-02
MO Center= -3.4D+00, -9.8D-05, 2.8D-04, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 6.504820 1 V s 133 -2.379715 2 N s
57 -2.289710 1 V dyy 59 -2.289847 1 V dzz
24 2.274482 1 V px 54 -1.988581 1 V dxx
27 -1.450346 1 V px 4 1.307341 1 V s
53 -0.802784 1 V dzz 51 -0.792201 1 V dyy
Vector 34 Occ=0.000000D+00 E= 7.528609D-03
MO Center= 1.2D-01, -1.4D-05, 3.5D-05, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 23.162858 1 V py 19 -18.152662 1 V py
17 7.538889 1 V pz 20 -5.908334 1 V pz
25 -3.016988 1 V py 86 -1.925183 1 V fyyy
88 -1.925099 1 V fyzz 81 -1.873744 1 V fxxy
28 1.499696 1 V py 22 -1.146940 1 V py
Vector 35 Occ=0.000000D+00 E= 8.113602D-03
MO Center= 1.1D-01, 2.3D-05, -4.1D-05, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 23.677973 1 V pz 20 -18.565746 1 V pz
16 -7.696911 1 V py 19 6.034968 1 V py
26 -3.030159 1 V pz 87 -1.967781 1 V fyyz
89 -1.964811 1 V fzzz 82 -1.930479 1 V fxxz
29 1.502379 1 V pz 23 -1.172601 1 V pz
Vector 36 Occ=0.000000D+00 E= 3.436156D-02
MO Center= -2.5D-01, -2.8D-06, -1.0D-05, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.952488 1 V dyz 58 -1.398831 1 V dyz
34 -1.091886 1 V dyz 53 0.730318 1 V dzz
51 -0.712610 1 V dyy 40 -0.641071 1 V dyz
57 0.563038 1 V dyy 59 -0.470437 1 V dzz
33 0.418767 1 V dyy 35 -0.388399 1 V dzz
Vector 37 Occ=0.000000D+00 E= 3.542689D-02
MO Center= -9.7D-02, 1.8D-05, -5.1D-05, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.962838 1 V s 57 -2.435846 1 V dyy
7 1.959841 1 V s 54 -1.500577 1 V dxx
53 -1.349660 1 V dzz 52 1.305677 1 V dyz
59 -1.193048 1 V dzz 33 -1.060146 1 V dyy
58 -0.930619 1 V dyz 48 -0.788055 1 V dxx
Vector 38 Occ=0.000000D+00 E= 3.639476D-02
MO Center= 2.8D-01, 6.2D-05, -1.7D-04, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 5.215099 1 V s 59 -2.702296 1 V dzz
57 -2.131575 1 V dyy 48 -2.116384 1 V dxx
24 -1.796776 1 V px 54 -1.692207 1 V dxx
7 1.601859 1 V s 35 -1.094568 1 V dzz
133 1.068863 2 N s 4 -0.756438 1 V s
Vector 39 Occ=0.000000D+00 E= 3.715446D-02
MO Center= -3.7D-01, 2.2D-06, -2.1D-05, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 10.128311 1 V py 19 -8.071307 1 V py
17 3.307076 1 V pz 49 3.037900 1 V dxy
20 -2.635443 1 V pz 55 -1.305524 1 V dxy
31 -1.202433 1 V dxy 135 -0.998714 2 N py
50 0.993587 1 V dxz 81 -0.960885 1 V fxxy
Vector 40 Occ=0.000000D+00 E= 3.889819D-02
MO Center= -3.0D-01, 5.0D-04, -1.5D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 9.367363 1 V pz 20 -7.463985 1 V pz
50 3.179079 1 V dxz 16 -3.067557 1 V py
19 2.444251 1 V py 32 -1.271393 1 V dxz
56 -1.226125 1 V dxz 136 -1.207445 2 N pz
49 -1.039441 1 V dxy 38 -0.919988 1 V dxz
Vector 41 Occ=0.000000D+00 E= 3.953248D-02
MO Center= -8.6D-03, -5.4D-04, 1.7D-03, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 7.667827 1 V s 7 6.066717 1 V s
59 -3.626052 1 V dzz 54 -3.520135 1 V dxx
133 -3.453649 2 N s 57 -3.358967 1 V dyy
129 -3.059330 2 N s 51 -2.279228 1 V dyy
53 -1.899106 1 V dzz 18 1.515148 1 V px
Vector 42 Occ=0.000000D+00 E= 5.907242D-02
MO Center= 1.1D+00, 1.3D-05, -8.4D-06, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.674804 1 V py 19 -3.151307 1 V py
135 -3.032737 2 N py 25 1.931986 1 V py
49 1.726514 1 V dxy 17 1.198088 1 V pz
55 1.068586 1 V dxy 20 -1.027197 1 V pz
136 -0.987125 2 N pz 26 0.628429 1 V pz
Vector 43 Occ=0.000000D+00 E= 6.239993D-02
MO Center= 1.0D+00, 1.8D-03, -5.7D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 6.630139 1 V s 7 4.986471 1 V s
54 -4.011098 1 V dxx 133 -3.474520 2 N s
4 3.366769 1 V s 134 3.273797 2 N px
57 -2.791401 1 V dyy 59 -2.791973 1 V dzz
51 -2.307286 1 V dyy 53 -2.310956 1 V dzz
Vector 44 Occ=0.000000D+00 E= 6.429267D-02
MO Center= 1.1D+00, -1.8D-03, 5.6D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.961979 2 N pz 17 -2.596659 1 V pz
20 2.290369 1 V pz 26 -1.951704 1 V pz
50 -1.496166 1 V dxz 56 -1.140745 1 V dxz
135 -0.963943 2 N py 16 0.843272 1 V py
19 -0.744049 1 V py 25 0.635557 1 V py
Vector 45 Occ=0.000000D+00 E= 9.780215D-02
MO Center= 1.9D-01, 3.9D-05, -1.2D-04, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 9.375986 2 N s 7 -6.753731 1 V s
24 -4.074771 1 V px 8 -3.293795 1 V s
129 -2.468602 2 N s 57 2.262571 1 V dyy
59 2.263976 1 V dzz 4 -1.880661 1 V s
18 -1.321325 1 V px 54 1.287673 1 V dxx
Vector 46 Occ=0.000000D+00 E= 1.788986D-01
MO Center= -2.6D-01, -2.7D-07, 6.8D-07, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.122222 1 V fxyz 83 -1.128228 1 V fxyy
85 1.128746 1 V fxzz 74 -0.070730 1 V fxyz
34 0.064329 1 V dyz 52 -0.060320 1 V dyz
40 0.059328 1 V dyz 147 0.055668 2 N dyz
64 0.047445 1 V fxyz 116 -0.040778 1 V gyyyz
Vector 47 Occ=0.000000D+00 E= 1.806379D-01
MO Center= -2.5D-01, -2.0D-05, 6.3D-05, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.256465 1 V fxyz 83 1.607969 1 V fxyy
85 -1.513509 1 V fxzz 7 -0.211910 1 V s
129 0.150516 2 N s 8 -0.115139 1 V s
53 0.095340 1 V dzz 57 0.073167 1 V dyy
33 0.067329 1 V dyy 133 -0.064876 2 N s
Vector 48 Occ=0.000000D+00 E= 2.055821D-01
MO Center= -2.8D-01, 1.5D-05, -4.5D-05, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 1.939324 1 V fyyz 88 -1.415573 1 V fyzz
89 -0.646830 1 V fzzz 86 0.473101 1 V fyyy
77 -0.052982 1 V fyyz 78 0.037861 1 V fyzz
16 -0.032623 1 V py 19 0.030880 1 V py
67 0.028700 1 V fyyz
Vector 49 Occ=0.000000D+00 E= 2.066667D-01
MO Center= -2.8D-01, -1.7D-06, 4.9D-06, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.387555 1 V pz 20 -2.002812 1 V pz
88 2.006573 1 V fyzz 87 1.204604 1 V fyyz
16 -0.773094 1 V py 89 -0.682707 1 V fzzz
19 0.648411 1 V py 86 -0.577723 1 V fyyy
82 -0.175129 1 V fxxz 23 -0.117975 1 V pz
Vector 50 Occ=0.000000D+00 E= 2.299522D-01
MO Center= -9.7D-01, -2.7D-04, 7.1D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 22.305740 1 V s 8 10.109845 1 V s
51 -8.564202 1 V dyy 53 -8.572714 1 V dzz
129 -6.578511 2 N s 48 -6.522034 1 V dxx
54 -5.966197 1 V dxx 57 -5.994054 1 V dyy
59 -5.990630 1 V dzz 4 4.999477 1 V s
Vector 51 Occ=0.000000D+00 E= 2.349537D-01
MO Center= -3.4D-01, 3.2D-05, 2.1D-05, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 86.473648 1 V py 19 -72.137081 1 V py
17 27.963642 1 V pz 20 -23.327693 1 V pz
81 -7.986981 1 V fxxy 86 -7.725641 1 V fyyy
88 -7.726899 1 V fyzz 22 -4.322619 1 V py
25 -3.741895 1 V py 13 3.024391 1 V py
Vector 52 Occ=0.000000D+00 E= 2.356843D-01
MO Center= -3.2D-01, 2.2D-04, -6.6D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 86.627957 1 V pz 20 -72.250909 1 V pz
16 -28.016001 1 V py 19 23.366203 1 V py
82 -7.955682 1 V fxxz 87 -7.790673 1 V fyyz
89 -7.736126 1 V fzzz 23 -4.330554 1 V pz
26 -3.725098 1 V pz 14 3.034350 1 V pz
Vector 53 Occ=0.000000D+00 E= 2.634129D-01
MO Center= 4.4D-01, -1.4D-06, 6.8D-06, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 8.550488 2 N s 129 -5.877062 2 N s
4 -5.085073 1 V s 85 -3.945023 1 V fxzz
83 -3.915268 1 V fxyy 134 -3.744853 2 N px
15 2.545371 1 V px 5 2.335599 1 V s
36 2.244290 1 V dxx 7 -1.810385 1 V s
Vector 54 Occ=0.000000D+00 E= 3.136361D-01
MO Center= -2.4D-01, 8.4D-06, -2.6D-05, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.999671 1 V py 19 -11.113071 1 V py
17 4.496963 1 V pz 20 -3.569840 1 V pz
49 3.085653 1 V dxy 81 2.877762 1 V fxxy
86 -1.836723 1 V fyyy 88 -1.830763 1 V fyzz
135 -1.787454 2 N py 131 -1.098819 2 N py
Vector 55 Occ=0.000000D+00 E= 3.146906D-01
MO Center= -2.6D-01, 3.1D-05, -9.4D-05, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 12.772397 1 V pz 20 -10.093128 1 V pz
16 -4.103920 1 V py 19 3.242938 1 V py
50 3.087670 1 V dxz 82 3.001195 1 V fxxz
136 -1.754602 2 N pz 87 -1.729071 1 V fyyz
89 -1.714497 1 V fzzz 132 -1.125848 2 N pz
Vector 56 Occ=0.000000D+00 E= 3.352285D-01
MO Center= -8.7D-01, -4.5D-07, 1.5D-06, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 9.695139 2 N s 4 -7.730706 1 V s
5 3.748294 1 V s 24 -2.962048 1 V px
48 -2.880199 1 V dxx 18 -2.702287 1 V px
35 -2.354485 1 V dzz 33 -2.325259 1 V dyy
80 -2.196949 1 V fxxx 36 2.175066 1 V dxx
Vector 57 Occ=0.000000D+00 E= 3.911410D-01
MO Center= -2.7D-01, 8.5D-06, -2.5D-05, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 5.891839 1 V dyz 34 4.584560 1 V dyz
116 -2.497856 1 V gyyyz 118 -2.496801 1 V gyzzz
109 -2.419846 1 V gxxyz 39 -2.172478 1 V dyy
41 2.173363 1 V dzz 52 -2.117379 1 V dyz
33 -1.690394 1 V dyy 35 1.691202 1 V dzz
Vector 58 Occ=0.000000D+00 E= 3.921079D-01
MO Center= -2.7D-01, 2.6D-06, -8.8D-06, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.340954 1 V dyz 34 3.377417 1 V dyz
41 -2.951904 1 V dzz 39 2.933351 1 V dyy
33 2.292465 1 V dyy 35 -2.286484 1 V dzz
116 -1.839141 1 V gyyyz 118 -1.837129 1 V gyzzz
109 -1.783138 1 V gxxyz 52 -1.562431 1 V dyz
Vector 59 Occ=0.000000D+00 E= 4.124228D-01
MO Center= -2.1D-01, 4.3D-06, -1.3D-05, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -7.694339 1 V dxy 16 7.076972 1 V py
19 -6.251532 1 V py 31 -6.137402 1 V dxy
111 3.169304 1 V gxyyy 113 3.170168 1 V gxyzz
106 3.153268 1 V gxxxy 38 -2.505725 1 V dxz
49 2.362268 1 V dxy 17 2.305677 1 V pz
Vector 60 Occ=0.000000D+00 E= 4.157763D-01
MO Center= -2.0D-01, -9.8D-06, 3.0D-05, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 7.733337 1 V dxz 17 -6.987804 1 V pz
20 6.213377 1 V pz 32 6.173576 1 V dxz
112 -3.181991 1 V gxyyz 114 -3.186663 1 V gxzzz
107 -3.162850 1 V gxxxz 37 -2.518589 1 V dxy
50 -2.338676 1 V dxz 16 2.274675 1 V py
Vector 61 Occ=0.000000D+00 E= 5.058635D-01
MO Center= 1.3D+00, -2.9D-06, 9.0D-06, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 10.290157 1 V s 5 -5.972827 1 V s
7 5.197737 1 V s 133 -5.200645 2 N s
80 4.545156 1 V fxxx 53 -4.075541 1 V dzz
51 -4.054947 1 V dyy 15 -3.559111 1 V px
48 -3.576784 1 V dxx 85 2.840970 1 V fxzz
Vector 62 Occ=0.000000D+00 E= 5.715961D-01
MO Center= 1.2D+00, 4.9D-06, -1.5D-05, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 8.118849 2 N s 133 -6.893895 2 N s
125 -3.571315 2 N s 18 3.200842 1 V px
83 -2.137834 1 V fxyy 85 -2.142580 1 V fxzz
143 -1.921353 2 N dxx 24 1.863241 1 V px
146 -1.740001 2 N dyy 148 -1.735900 2 N dzz
Vector 63 Occ=0.000000D+00 E= 6.082101D-01
MO Center= -1.1D+00, 1.0D-06, -5.6D-06, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.714985 1 V s 4 15.340537 1 V s
48 -13.051604 1 V dxx 51 -12.566055 1 V dyy
53 -12.571213 1 V dzz 5 -8.403981 1 V s
8 6.735300 1 V s 18 5.074449 1 V px
129 -4.698541 2 N s 57 -4.389835 1 V dyy
Vector 64 Occ=0.000000D+00 E= 6.314392D-01
MO Center= 4.7D-01, 1.9D-06, -1.4D-06, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 65.427271 1 V py 19 -47.796040 1 V py
17 21.161701 1 V pz 20 -15.458747 1 V pz
86 -10.019116 1 V fyyy 88 -10.019250 1 V fyzz
81 -9.557646 1 V fxxy 13 3.829610 1 V py
22 -3.666403 1 V py 87 -3.240630 1 V fyyz
Vector 65 Occ=0.000000D+00 E= 6.357643D-01
MO Center= 2.8D-01, 4.9D-05, -1.5D-04, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 70.676660 1 V pz 20 -51.807050 1 V pz
16 -22.895672 1 V py 19 16.783225 1 V py
87 -10.730923 1 V fyyz 89 -10.733165 1 V fzzz
82 -10.387713 1 V fxxz 14 4.081939 1 V pz
23 -3.951443 1 V pz 86 3.475879 1 V fyyy
Vector 66 Occ=0.000000D+00 E= 6.837878D-01
MO Center= 7.7D-01, -1.1D-06, 3.0D-06, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 50.984564 1 V py 19 -38.768655 1 V py
17 16.617032 1 V pz 20 -12.635416 1 V pz
81 -7.975049 1 V fxxy 86 -7.039939 1 V fyyy
88 -7.040765 1 V fyzz 22 -2.778862 1 V py
82 -2.599031 1 V fxxz 13 2.498404 1 V py
Vector 67 Occ=0.000000D+00 E= 6.952989D-01
MO Center= 9.6D-01, 4.8D-05, -1.5D-04, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 43.450129 1 V pz 20 -33.240596 1 V pz
16 -14.141189 1 V py 19 10.818540 1 V py
82 -6.816239 1 V fxxz 87 -5.903530 1 V fyyz
89 -5.906686 1 V fzzz 23 -2.356654 1 V pz
81 2.218570 1 V fxxy 132 2.176356 2 N pz
Vector 68 Occ=0.000000D+00 E= 7.309897D-01
MO Center= 6.3D-01, -6.4D-05, 2.0D-04, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 -10.505311 2 N s 4 10.125593 1 V s
83 5.699589 1 V fxyy 85 5.692507 1 V fxzz
7 5.600984 1 V s 80 4.662065 1 V fxxx
5 -4.582752 1 V s 15 -4.391505 1 V px
51 -3.983048 1 V dyy 53 -3.983570 1 V dzz
Vector 69 Occ=0.000000D+00 E= 9.054191D-01
MO Center= 9.2D-01, -1.7D-05, 5.2D-05, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.532232 1 V fxyz 109 -1.501756 1 V gxxyz
147 -1.271332 2 N dyz 40 0.884773 1 V dyz
74 -0.868690 1 V fxyz 34 0.758535 1 V dyz
83 -0.558481 1 V fxyy 85 0.558477 1 V fxzz
108 0.547389 1 V gxxyy 110 -0.547410 1 V gxxzz
Vector 70 Occ=0.000000D+00 E= 9.085594D-01
MO Center= 9.2D-01, -3.4D-05, 1.0D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.118371 1 V fxyz 109 -1.091564 1 V gxxyz
147 -0.925059 2 N dyz 83 0.805573 1 V fxyy
108 -0.774587 1 V gxxyy 85 -0.728616 1 V fxzz
110 0.722910 1 V gxxzz 148 0.643586 2 N dzz
74 -0.639535 1 V fxyz 40 0.631764 1 V dyz
Vector 71 Occ=0.000000D+00 E= 1.038476D+00
MO Center= 3.0D-01, 1.7D-05, -5.1D-05, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.652788 1 V dxy 31 3.581562 1 V dxy
16 3.393576 1 V py 111 -2.050872 1 V gxyyy
113 -2.043274 1 V gxyzz 86 -1.794921 1 V fyyy
88 -1.802361 1 V fyzz 71 -1.703698 1 V fxxy
131 -1.586024 2 N py 144 1.307279 2 N dxy
Vector 72 Occ=0.000000D+00 E= 1.046751D+00
MO Center= 2.9D-01, 3.7D-06, -1.1D-05, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 3.506304 1 V dxz 32 3.434746 1 V dxz
17 3.047515 1 V pz 112 -1.980178 1 V gxyyz
114 -1.971919 1 V gxzzz 89 -1.727383 1 V fzzz
87 -1.717800 1 V fyyz 72 -1.700169 1 V fxxz
132 -1.595535 2 N pz 145 1.309705 2 N dxz
Vector 73 Occ=0.000000D+00 E= 1.067212D+00
MO Center= -4.1D-01, 2.9D-05, -9.0D-05, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 17.100027 1 V s 133 -14.106142 2 N s
129 -12.681507 2 N s 5 -7.345192 1 V s
18 7.289660 1 V px 51 -4.545370 1 V dyy
53 -4.554403 1 V dzz 6 -4.042216 1 V s
30 4.049325 1 V dxx 80 4.055504 1 V fxxx
Vector 74 Occ=0.000000D+00 E= 1.140889D+00
MO Center= -4.2D-01, -6.8D-05, 2.1D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.360313 1 V fxyz 109 -2.271985 1 V gxxyz
34 1.727050 1 V dyz 40 1.721529 1 V dyz
84 -1.354373 1 V fxyz 73 -1.193442 1 V fxyy
75 1.193455 1 V fxzz 116 -0.957522 1 V gyyyz
118 -0.952197 1 V gyzzz 108 0.806605 1 V gxxyy
Vector 75 Occ=0.000000D+00 E= 1.141053D+00
MO Center= -4.2D-01, -7.8D-05, 2.4D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 2.384330 1 V fxyz 73 1.678771 1 V fxyy
75 -1.678178 1 V fxzz 109 -1.622085 1 V gxxyz
34 1.230964 1 V dyz 40 1.227198 1 V dyz
108 -1.148145 1 V gxxyy 110 1.135033 1 V gxxzz
84 -0.960076 1 V fxyz 35 -0.894600 1 V dzz
Vector 76 Occ=0.000000D+00 E= 1.146137D+00
MO Center= -3.0D-01, 1.0D-04, -3.2D-04, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.165948 1 V fyyz 78 -1.587810 1 V fyzz
87 -1.046940 1 V fyyz 88 0.753351 1 V fyzz
79 -0.725062 1 V fzzz 76 0.519885 1 V fyyy
89 0.345789 1 V fzzz 112 -0.293584 1 V gxyyz
86 -0.262022 1 V fyyy 111 -0.179001 1 V gxyyy
Vector 77 Occ=0.000000D+00 E= 1.146378D+00
MO Center= -3.0D-01, 1.1D-04, -3.3D-04, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.171661 1 V fyzz 77 1.570840 1 V fyyz
88 -1.036717 1 V fyzz 87 -0.789530 1 V fyyz
76 -0.719594 1 V fyyy 79 -0.537027 1 V fzzz
86 0.357323 1 V fyyy 112 -0.259683 1 V gxyyz
113 -0.231196 1 V gxyzz 89 0.226792 1 V fzzz
Vector 78 Occ=0.000000D+00 E= 1.173795D+00
MO Center= -5.4D-01, 1.1D-05, -3.4D-05, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 9.283558 1 V dxy 37 9.234067 1 V dxy
16 -6.767513 1 V py 106 -6.781035 1 V gxxxy
111 -5.999800 1 V gxyyy 113 -6.002844 1 V gxyzz
19 5.389963 1 V py 32 3.022993 1 V dxz
38 3.006881 1 V dxz 43 2.629498 1 V dxy
Vector 79 Occ=0.000000D+00 E= 1.175634D+00
MO Center= -5.3D-01, 1.8D-06, -2.2D-06, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 9.345414 1 V dxz 38 9.295611 1 V dxz
17 -6.779707 1 V pz 107 -6.780272 1 V gxxxz
112 -6.044051 1 V gxyyz 114 -6.052762 1 V gxzzz
20 5.503646 1 V pz 31 -3.043093 1 V dxy
37 -3.026873 1 V dxy 44 2.646336 1 V dxz
Vector 80 Occ=0.000000D+00 E= 1.182067D+00
MO Center= -1.6D-01, -4.0D-05, 1.2D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 7.461453 1 V dyz 40 7.286146 1 V dyz
116 -5.203745 1 V gyyyz 118 -5.212323 1 V gyzzz
109 -5.070601 1 V gxxyz 33 -2.747649 1 V dyy
35 2.747924 1 V dzz 39 -2.683079 1 V dyy
41 2.683369 1 V dzz 46 2.067244 1 V dyz
Vector 81 Occ=0.000000D+00 E= 1.182683D+00
MO Center= -1.6D-01, -5.1D-05, 1.6D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 5.497675 1 V dyz 40 5.369873 1 V dyz
118 -3.851992 1 V gyzzz 116 -3.821471 1 V gyyyz
33 3.725766 1 V dyy 35 -3.738563 1 V dzz
109 -3.734995 1 V gxxyz 41 -3.679471 1 V dzz
39 3.611329 1 V dyy 115 -2.603128 1 V gyyyy
Vector 82 Occ=0.000000D+00 E= 1.222135D+00
MO Center= 1.1D-01, 1.8D-05, -5.4D-05, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 13.304586 1 V s 5 -6.073028 1 V s
129 -5.906689 2 N s 30 5.225313 1 V dxx
133 -4.961305 2 N s 51 -4.830393 1 V dyy
53 -4.826811 1 V dzz 7 4.342632 1 V s
48 -4.331495 1 V dxx 41 -4.291890 1 V dzz
Vector 83 Occ=0.000000D+00 E= 1.379355D+00
MO Center= -2.4D-01, 2.6D-06, -7.9D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 5.244901 1 V gxyyz 113 -3.827351 1 V gxyzz
114 -1.756480 1 V gxzzz 111 1.250784 1 V gxyyy
97 -0.413086 1 V gxyyz 98 0.298481 1 V gxyzz
99 0.137287 1 V gxzzz 77 0.104823 1 V fyyz
96 -0.100707 1 V gxyyy 78 -0.080687 1 V fyzz
Vector 84 Occ=0.000000D+00 E= 1.379793D+00
MO Center= -2.4D-01, 2.2D-06, -6.7D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 5.251924 1 V gxyzz 112 3.805018 1 V gxyyz
111 -1.749268 1 V gxyyy 114 -1.272973 1 V gxzzz
98 -0.412986 1 V gxyzz 97 -0.297541 1 V gxyyz
96 0.136950 1 V gxyyy 78 0.112407 1 V fyzz
99 0.101331 1 V gxzzz 87 -0.085255 1 V fyyz
Vector 85 Occ=0.000000D+00 E= 1.396206D+00
MO Center= -2.7D-01, -8.4D-06, 2.6D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.360287 1 V gyyzz 116 0.977581 1 V gyyyz
118 -0.950518 1 V gyzzz 115 -0.730210 1 V gyyyy
119 -0.720499 1 V gzzzz 102 -0.338953 1 V gyyzz
103 0.079017 1 V gyzzz 101 -0.072014 1 V gyyyz
104 0.059367 1 V gzzzz 100 0.056865 1 V gyyyy
Vector 86 Occ=0.000000D+00 E= 1.396334D+00
MO Center= -2.7D-01, -7.8D-06, 2.4D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 2.916884 1 V gyyyz 118 -2.893684 1 V gyzzz
117 -1.423654 1 V gyyzz 115 0.260301 1 V gyyyy
119 0.244088 1 V gzzzz 103 0.230573 1 V gyzzz
101 -0.224484 1 V gyyyz 4 0.186705 1 V s
7 0.143502 1 V s 102 0.132953 1 V gyyzz
Vector 87 Occ=0.000000D+00 E= 1.426982D+00
MO Center= -2.9D-01, -2.4D-05, 7.3D-05, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 21.062537 1 V s 7 17.665130 1 V s
48 -14.419853 1 V dxx 51 -14.115888 1 V dyy
53 -14.120324 1 V dzz 39 -11.058223 1 V dyy
41 -11.031866 1 V dzz 6 -10.534952 1 V s
36 -9.781153 1 V dxx 5 -8.085511 1 V s
Vector 88 Occ=0.000000D+00 E= 1.457982D+00
MO Center= 7.4D-02, 2.3D-07, -2.7D-07, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.305059 1 V gxyyy 113 3.284893 1 V gxyzz
19 3.222150 1 V py 37 -1.781988 1 V dxy
31 -1.759896 1 V dxy 81 -1.599219 1 V fxxy
16 -1.436889 1 V py 144 1.153275 2 N dxy
71 1.117577 1 V fxxy 112 1.096698 1 V gxyyz
Vector 89 Occ=0.000000D+00 E= 1.458246D+00
MO Center= -6.5D-01, -9.3D-06, 2.8D-05, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 11.426089 1 V px 80 -9.375673 1 V fxxx
83 -8.207134 1 V fxyy 85 -8.204125 1 V fxzz
15 6.334073 1 V px 36 -5.190360 1 V dxx
12 5.109854 1 V px 7 5.068054 1 V s
4 4.867844 1 V s 73 -4.213934 1 V fxyy
Vector 90 Occ=0.000000D+00 E= 1.460753D+00
MO Center= 7.9D-02, 1.4D-05, -4.3D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.273380 1 V gxyyz 114 3.258791 1 V gxzzz
20 3.197988 1 V pz 38 -1.719301 1 V dxz
32 -1.697275 1 V dxz 82 -1.533410 1 V fxxz
17 -1.523282 1 V pz 145 1.160007 2 N dxz
72 1.133186 1 V fxxz 111 -1.068418 1 V gxyyy
Vector 91 Occ=0.000000D+00 E= 1.541089D+00
MO Center= -2.7D-01, 1.5D-05, -4.1D-05, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 16.641577 1 V pz 82 -9.629639 1 V fxxz
87 -9.513887 1 V fyyz 89 -9.515931 1 V fzzz
19 -6.332985 1 V py 14 5.627973 1 V pz
72 -4.676244 1 V fxxz 77 -4.513964 1 V fyyz
79 -4.510587 1 V fzzz 81 3.664281 1 V fxxy
Vector 92 Occ=0.000000D+00 E= 1.541177D+00
MO Center= -2.7D-01, -1.1D-06, -2.5D-06, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 16.623661 1 V py 81 -9.623647 1 V fxxy
86 -9.502665 1 V fyyy 88 -9.502952 1 V fyzz
20 6.326625 1 V pz 13 5.623209 1 V py
71 -4.685112 1 V fxxy 76 -4.508364 1 V fyyy
78 -4.507571 1 V fyzz 82 -3.662859 1 V fxxz
Vector 93 Occ=0.000000D+00 E= 1.578216D+00
MO Center= 5.5D-02, 1.3D-06, -4.0D-06, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.675837 1 V gxxyz 108 -2.071706 1 V gxxyy
110 2.071653 1 V gxxzz 116 -1.270562 1 V gyyyz
118 -1.261085 1 V gyzzz 147 -1.049510 2 N dyz
74 0.652867 1 V fxyz 40 0.626297 1 V dyz
34 0.563335 1 V dyz 84 0.509052 1 V fxyz
Vector 94 Occ=0.000000D+00 E= 1.578926D+00
MO Center= 5.7D-02, 3.9D-06, -1.2D-05, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.139614 1 V gxxyz 108 2.856985 1 V gxxyy
110 -2.813720 1 V gxxzz 116 -0.942580 1 V gyyyz
118 -0.907423 1 V gyzzz 147 -0.768112 2 N dyz
115 -0.647150 1 V gyyyy 119 0.619976 1 V gzzzz
146 -0.531894 2 N dyy 148 0.520316 2 N dzz
Vector 95 Occ=0.000000D+00 E= 1.734149D+00
MO Center= 4.8D-01, -1.9D-06, 5.8D-06, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 10.492142 1 V px 36 8.128810 1 V dxx
133 -7.728892 2 N s 30 6.887152 1 V dxx
83 -6.426942 1 V fxyy 85 -6.426381 1 V fxzz
4 4.488919 1 V s 15 4.152386 1 V px
5 -4.131648 1 V s 70 -4.100788 1 V fxxx
Vector 96 Occ=0.000000D+00 E= 1.907402D+00
MO Center= 1.3D+00, -6.7D-06, 2.1D-05, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 20.075997 2 N s 4 -16.533586 1 V s
129 15.204241 2 N s 30 -11.657828 1 V dxx
18 -11.201166 1 V px 36 -8.707857 1 V dxx
130 -8.059430 2 N px 6 6.297155 1 V s
12 -5.708862 1 V px 5 4.604465 1 V s
Vector 97 Occ=0.000000D+00 E= 1.958921D+00
MO Center= 5.0D-01, 2.2D-07, -8.9D-07, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 11.691068 1 V py 16 -9.374036 1 V py
106 3.895363 1 V gxxxy 20 3.809673 1 V pz
37 3.189395 1 V dxy 17 -3.054599 1 V pz
111 -2.973768 1 V gxyyy 113 -2.971308 1 V gxyzz
144 2.943527 2 N dxy 31 2.872316 1 V dxy
Vector 98 Occ=0.000000D+00 E= 1.962837D+00
MO Center= 5.0D-01, 1.5D-04, -4.5D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 11.611312 1 V pz 17 -9.315144 1 V pz
107 3.912723 1 V gxxxz 19 -3.783602 1 V py
38 3.162460 1 V dxz 16 3.035425 1 V py
112 -2.955883 1 V gxyyz 114 -2.952264 1 V gxzzz
145 2.947257 2 N dxz 32 2.845183 1 V dxz
Vector 99 Occ=0.000000D+00 E= 1.967398D+00
MO Center= 8.9D-01, -1.3D-04, 3.9D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 17.651417 2 N s 4 -11.099918 1 V s
30 -7.455494 1 V dxx 36 -6.858250 1 V dxx
125 -5.578834 2 N s 5 5.544816 1 V s
105 5.170230 1 V gxxxx 133 4.000735 2 N s
143 -3.893123 2 N dxx 146 -3.340759 2 N dyy
Vector 100 Occ=0.000000D+00 E= 2.560719D+00
MO Center= 1.1D-01, -2.8D-07, 8.6D-07, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 34.635720 2 N s 133 29.718436 2 N s
30 -24.157829 1 V dxx 18 -23.413520 1 V px
36 -22.938229 1 V dxx 4 -16.205901 1 V s
12 -11.306052 1 V px 48 -10.503181 1 V dxx
130 -10.142579 2 N px 15 -8.752401 1 V px
Vector 101 Occ=0.000000D+00 E= 2.708112D+00
MO Center= -3.1D-01, 1.5D-06, -4.5D-06, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 39.236631 1 V s 5 -24.539026 1 V s
51 -18.208267 1 V dyy 53 -18.207321 1 V dzz
48 -16.273280 1 V dxx 7 16.042446 1 V s
39 -12.413041 1 V dyy 41 -12.418700 1 V dzz
6 -8.527182 1 V s 36 -8.364524 1 V dxx
Vector 102 Occ=0.000000D+00 E= 3.209908D+00
MO Center= -3.0D-01, -6.4D-08, 2.7D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 -4.578395 1 V gxxxy 37 4.436108 1 V dxy
31 4.316734 1 V dxy 111 -4.189532 1 V gxyyy
113 -4.189783 1 V gxyzz 107 -1.492229 1 V gxxxz
38 1.445860 1 V dxz 32 1.406955 1 V dxz
112 -1.365254 1 V gxyyz 114 -1.365600 1 V gxzzz
Vector 103 Occ=0.000000D+00 E= 3.210957D+00
MO Center= -3.0D-01, -6.3D-05, 1.9D-04, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -4.586587 1 V gxxxz 38 4.439841 1 V dxz
32 4.319090 1 V dxz 112 -4.189487 1 V gxyyz
114 -4.190501 1 V gxzzz 106 1.494894 1 V gxxxy
37 -1.447059 1 V dxy 31 -1.407701 1 V dxy
111 1.365360 1 V gxyyy 113 1.366766 1 V gxyzz
Vector 104 Occ=0.000000D+00 E= 3.220041D+00
MO Center= -1.5D-01, 6.7D-05, -2.1D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 7.935455 1 V s 129 -7.610320 2 N s
30 4.963209 1 V dxx 36 4.218948 1 V dxx
18 3.988221 1 V px 117 3.971852 1 V gyyzz
41 -3.893904 1 V dzz 5 -3.737740 1 V s
105 -3.648137 1 V gxxxx 39 -3.587075 1 V dyy
Vector 105 Occ=0.000000D+00 E= 3.236377D+00
MO Center= -2.7D-01, 2.8D-07, 9.8D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 2.379259 1 V dyz 34 2.323472 1 V dyz
109 -2.324245 1 V gxxyz 116 -2.288640 1 V gyyyz
118 -2.288388 1 V gyzzz 39 2.268999 1 V dyy
33 2.105231 1 V dyy 115 -2.047734 1 V gyyyy
110 1.937981 1 V gxxzz 108 -1.874056 1 V gxxyy
Vector 106 Occ=0.000000D+00 E= 3.236397D+00
MO Center= -2.7D-01, 1.2D-06, -5.6D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.912783 1 V dyz 34 3.821509 1 V dyz
109 -3.822427 1 V gxxyz 116 -3.764436 1 V gyyyz
118 -3.764299 1 V gyzzz 41 1.220579 1 V dzz
35 1.182970 1 V dzz 39 -1.167799 1 V dyy
108 1.169306 1 V gxxyy 110 -1.163944 1 V gxxzz
Vector 107 Occ=0.000000D+00 E= 3.424771D+00
MO Center= -2.6D-01, 2.7D-05, -8.3D-05, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 27.370850 1 V pz 20 -10.799011 1 V pz
16 -8.951896 1 V py 14 7.090729 1 V pz
72 -7.055498 1 V fxxz 77 -6.915753 1 V fyyz
79 -6.915204 1 V fzzz 82 -6.568398 1 V fxxz
87 -6.482585 1 V fyyz 89 -6.482702 1 V fzzz
Vector 108 Occ=0.000000D+00 E= 3.426234D+00
MO Center= -2.5D-01, -7.2D-07, 4.1D-06, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 27.372469 1 V py 19 -10.816048 1 V py
17 8.952769 1 V pz 13 7.086538 1 V py
71 -7.054688 1 V fxxy 76 -6.911556 1 V fyyy
78 -6.911045 1 V fyzz 81 -6.563548 1 V fxxy
86 -6.475473 1 V fyyy 88 -6.475606 1 V fyzz
Vector 109 Occ=0.000000D+00 E= 3.431787D+00
MO Center= -3.1D-01, -3.0D-05, 9.1D-05, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 9.453412 1 V px 70 -8.127243 1 V fxxx
12 7.579502 1 V px 73 -7.540394 1 V fxyy
75 -7.540753 1 V fxzz 15 6.766152 1 V px
83 -5.848305 1 V fxyy 85 -5.848760 1 V fxzz
80 -5.259661 1 V fxxx 21 3.610638 1 V px
Vector 110 Occ=0.000000D+00 E= 3.774693D+00
MO Center= 1.2D+00, 4.4D-08, -1.2D-07, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 2.038437 1 V gxxxy 16 1.985484 1 V py
127 -1.695306 2 N py 123 1.219917 2 N py
37 -0.919303 1 V dxy 86 -0.808849 1 V fyyy
88 -0.809005 1 V fyzz 31 -0.775948 1 V dxy
131 0.740668 2 N py 81 -0.721578 1 V fxxy
Vector 111 Occ=0.000000D+00 E= 3.798021D+00
MO Center= 1.2D+00, -2.0D-06, 6.1D-06, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.005093 1 V gxxxz 17 1.935190 1 V pz
128 -1.686990 2 N pz 124 1.222206 2 N pz
38 -0.905398 1 V dxz 87 -0.786697 1 V fyyz
89 -0.786982 1 V fzzz 32 -0.762264 1 V dxz
132 0.739565 2 N pz 82 -0.700671 1 V fxxz
Vector 112 Occ=0.000000D+00 E= 4.552544D+00
MO Center= 2.2D-01, 3.0D-06, -9.1D-06, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 4.376840 1 V s 5 -3.946663 1 V s
93 2.412835 1 V gxxyy 95 2.352439 1 V gxxzz
129 2.008574 2 N s 6 1.577033 1 V s
51 -1.444236 1 V dyy 53 -1.443278 1 V dzz
126 1.396624 2 N px 48 -1.378256 1 V dxx
Vector 113 Occ=0.000000D+00 E= 4.611879D+00
MO Center= 1.3D+00, -2.3D-06, 7.1D-06, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.575325 2 N dyz 147 -0.885910 2 N dyz
94 0.745827 1 V gxxyz 140 -0.574384 2 N dyy
142 0.574392 2 N dzz 40 0.348482 1 V dyz
64 -0.348148 1 V fxyz 84 0.342566 1 V fxyz
146 0.323033 2 N dyy 148 -0.323001 2 N dzz
Vector 114 Occ=0.000000D+00 E= 4.620104D+00
MO Center= 1.3D+00, -3.1D-06, 9.6D-06, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.131932 2 N dyz 5 -0.850397 1 V s
140 0.788399 2 N dyy 142 -0.763845 2 N dzz
4 0.693143 1 V s 147 -0.637730 2 N dyz
94 0.562904 1 V gxxyz 95 -0.502766 1 V gxxzz
148 0.483830 2 N dzz 6 0.416594 1 V s
Vector 115 Occ=0.000000D+00 E= 4.640141D+00
MO Center= -2.5D-01, 3.6D-06, -1.1D-05, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.602044 1 V fxyz 63 1.583402 1 V fxyy
65 -1.572110 1 V fxzz 74 -1.180124 1 V fxyz
75 0.731922 1 V fxzz 73 -0.698666 1 V fxyy
84 0.443049 1 V fxyz 83 0.300795 1 V fxyy
85 -0.238696 1 V fxzz 141 0.188749 2 N dyz
Vector 116 Occ=0.000000D+00 E= 4.640143D+00
MO Center= -2.7D-01, 2.6D-06, -8.5D-06, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.177337 1 V fxyz 74 -1.445518 1 V fxyz
63 -1.308365 1 V fxyy 65 1.307701 1 V fxzz
73 0.593870 1 V fxyy 75 -0.595848 1 V fxzz
84 0.523248 1 V fxyz 94 -0.263332 1 V gxxyz
83 -0.218158 1 V fxyy 85 0.214459 1 V fxzz
Vector 117 Occ=0.000000D+00 E= 4.673108D+00
MO Center= -2.8D-01, -6.3D-07, 1.9D-06, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.048359 1 V fyyz 68 -1.499689 1 V fyzz
77 -0.923589 1 V fyyz 69 -0.684234 1 V fzzz
78 0.679165 1 V fyzz 66 0.495355 1 V fyyy
87 0.334979 1 V fyyz 79 0.309543 1 V fzzz
88 -0.242889 1 V fyzz 76 -0.221135 1 V fyyy
Vector 118 Occ=0.000000D+00 E= 4.673131D+00
MO Center= -2.8D-01, -6.3D-07, 1.9D-06, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.051140 1 V fyzz 67 1.490816 1 V fyyz
78 -0.926671 1 V fyzz 66 -0.681383 1 V fyyy
77 -0.669657 1 V fyyz 69 -0.504178 1 V fzzz
88 0.334142 1 V fyzz 76 0.306493 1 V fyyy
87 0.245745 1 V fyyz 79 0.230666 1 V fzzz
Vector 119 Occ=0.000000D+00 E= 4.707085D+00
MO Center= 7.2D-01, -7.9D-07, 2.4D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 3.484822 1 V py 16 -1.893586 1 V py
144 1.594360 2 N dxy 138 -1.522817 2 N dxy
61 -1.267603 1 V fxxy 31 1.229611 1 V dxy
96 -1.207160 1 V gxyyy 98 -1.210455 1 V gxyzz
20 1.136297 1 V pz 91 1.071175 1 V gxxxy
Vector 120 Occ=0.000000D+00 E= 4.718815D+00
MO Center= 6.1D-01, -3.9D-06, 1.2D-05, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 3.541620 1 V pz 17 -2.022818 1 V pz
145 1.559978 2 N dxz 139 -1.437109 2 N dxz
62 -1.401551 1 V fxxz 97 -1.225493 1 V gxyyz
99 -1.229764 1 V gxzzz 32 1.166249 1 V dxz
19 -1.154818 1 V py 92 1.118445 1 V gxxxz
Vector 121 Occ=0.000000D+00 E= 4.796443D+00
MO Center= 9.7D-01, -2.4D-06, 7.5D-06, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -26.675540 1 V s 4 25.960813 1 V s
6 11.023726 1 V s 48 -10.621986 1 V dxx
51 -9.463514 1 V dyy 53 -9.463742 1 V dzz
7 6.069126 1 V s 117 5.541397 1 V gyyzz
15 -4.790855 1 V px 108 4.802126 1 V gxxyy
Vector 122 Occ=0.000000D+00 E= 4.842423D+00
MO Center= 2.6D-01, 6.7D-06, -2.1D-05, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.406860 1 V py 61 2.069472 1 V fxxy
19 -1.688855 1 V py 71 -1.590264 1 V fxxy
106 -1.118794 1 V gxxxy 138 -1.052216 2 N dxy
17 0.784822 1 V pz 62 0.674798 1 V fxxz
20 -0.550672 1 V pz 31 0.541001 1 V dxy
Vector 123 Occ=0.000000D+00 E= 4.848974D+00
MO Center= 3.5D-01, 1.2D-05, -3.7D-05, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.313347 1 V pz 62 1.987321 1 V fxxz
72 -1.544272 1 V fxxz 20 -1.512489 1 V pz
107 -1.175095 1 V gxxxz 139 -1.144332 2 N dxz
16 -0.754334 1 V py 61 -0.648033 1 V fxxy
32 0.598640 1 V dxz 67 -0.523102 1 V fyyz
Vector 124 Occ=0.000000D+00 E= 4.930561D+00
MO Center= -2.7D-01, -3.6D-07, 1.1D-06, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.737295 1 V gxyyz 98 -4.115883 1 V gxyzz
112 -2.286116 1 V gxyyz 99 -1.914593 1 V gxzzz
113 1.644512 1 V gxyzz 96 1.365356 1 V gxyyy
114 0.764502 1 V gxzzz 111 -0.540719 1 V gxyyy
16 0.025428 1 V py
Vector 125 Occ=0.000000D+00 E= 4.930633D+00
MO Center= -2.7D-01, -3.4D-07, 1.1D-06, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 5.741499 1 V gxyzz 97 4.103094 1 V gxyyz
113 -2.290789 1 V gxyzz 96 -1.910385 1 V gxyyy
112 -1.631420 1 V gxyyz 99 -1.378143 1 V gxzzz
111 0.760211 1 V gxyyy 114 0.554091 1 V gxzzz
17 0.027415 1 V pz 20 -0.025146 1 V pz
Vector 126 Occ=0.000000D+00 E= 4.953012D+00
MO Center= -2.7D-01, -8.7D-07, 2.8D-06, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 4.221370 1 V gyyzz 103 -1.786173 1 V gyzzz
101 1.718674 1 V gyyyz 117 -1.694075 1 V gyyzz
104 -0.722878 1 V gzzzz 118 0.716790 1 V gyzzz
100 -0.710948 1 V gyyyy 116 -0.681081 1 V gyyyz
119 0.283909 1 V gzzzz 115 0.277491 1 V gyyyy
Vector 127 Occ=0.000000D+00 E= 4.953027D+00
MO Center= -2.7D-01, -9.0D-07, 2.7D-06, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -2.841896 1 V gyzzz 101 2.813076 1 V gyyyz
102 -2.613043 1 V gyyzz 118 1.135292 1 V gyzzz
116 -1.120187 1 V gyyyz 117 1.054834 1 V gyyzz
104 0.463070 1 V gzzzz 100 0.428845 1 V gyyyy
119 -0.180561 1 V gzzzz 115 -0.162528 1 V gyyyy
Vector 128 Occ=0.000000D+00 E= 4.964930D+00
MO Center= -2.3D-01, -5.2D-06, 1.6D-05, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 6.115795 1 V gxxyz 109 -2.778615 1 V gxxyz
93 -2.230337 1 V gxxyy 95 2.231902 1 V gxxzz
101 -1.035701 1 V gyyyz 108 1.013410 1 V gxxyy
110 -1.013922 1 V gxxzz 103 -0.976613 1 V gyzzz
116 0.556015 1 V gyyyz 118 0.532354 1 V gyzzz
Vector 129 Occ=0.000000D+00 E= 4.965038D+00
MO Center= -2.3D-01, -7.1D-06, 2.2D-05, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.459778 1 V gxxyz 93 3.098983 1 V gxxyy
95 -3.013832 1 V gxxzz 109 -2.027443 1 V gxxyz
110 1.471389 1 V gxxzz 108 -1.307520 1 V gxxyy
101 -0.831938 1 V gyyyz 103 -0.635218 1 V gyzzz
104 0.519618 1 V gzzzz 100 -0.485844 1 V gyyyy
Vector 130 Occ=0.000000D+00 E= 5.056181D+00
MO Center= -8.0D-02, 1.0D-07, -3.6D-07, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 3.554175 1 V py 91 -3.398745 1 V gxxxy
16 -2.768032 1 V py 96 2.248505 1 V gxyyy
98 2.233418 1 V gxyzz 111 -1.892126 1 V gxyyy
113 -1.886184 1 V gxyzz 106 1.816226 1 V gxxxy
31 1.390033 1 V dxy 37 1.381178 1 V dxy
Vector 131 Occ=0.000000D+00 E= 5.057708D+00
MO Center= -6.0D-02, 1.7D-06, -5.2D-06, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 3.572732 1 V pz 92 -3.384910 1 V gxxxz
17 -2.761410 1 V pz 97 2.242123 1 V gxyyz
99 2.220392 1 V gxzzz 112 -1.895712 1 V gxyyz
114 -1.887245 1 V gxzzz 107 1.791782 1 V gxxxz
32 1.414215 1 V dxz 38 1.400208 1 V dxz
Vector 132 Occ=0.000000D+00 E= 5.092722D+00
MO Center= -6.7D-02, -2.7D-06, 8.5D-06, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 6.731154 1 V s 133 -6.504759 2 N s
18 4.705120 1 V px 108 -4.638872 1 V gxxyy
110 -4.625767 1 V gxxzz 4 -4.501122 1 V s
48 4.502300 1 V dxx 30 4.073462 1 V dxx
36 3.955563 1 V dxx 6 -3.242969 1 V s
Vector 133 Occ=0.000000D+00 E= 5.261029D+00
MO Center= 2.1D-01, -7.3D-08, 2.2D-07, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 45.543429 1 V s 5 -38.128790 1 V s
51 -15.535674 1 V dyy 53 -15.535383 1 V dzz
48 -13.312962 1 V dxx 7 10.374459 1 V s
18 10.250035 1 V px 6 9.200029 1 V s
117 8.651998 1 V gyyzz 129 -7.913870 2 N s
Vector 134 Occ=0.000000D+00 E= 5.851752D+00
MO Center= 5.4D-01, 1.0D-06, -3.1D-06, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 14.855918 1 V s 5 -13.222798 1 V s
129 -6.492343 2 N s 6 4.811912 1 V s
51 -4.679870 1 V dyy 53 -4.679866 1 V dzz
48 -4.234328 1 V dxx 36 3.860820 1 V dxx
117 3.734311 1 V gyyzz 70 -3.580864 1 V fxxx
Vector 135 Occ=0.000000D+00 E= 8.740691D+00
MO Center= -2.4D-01, 2.4D-04, -7.4D-04, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 7.668134 1 V px 73 -4.669297 1 V fxyy
75 -4.669691 1 V fxzz 70 -4.632565 1 V fxxx
18 3.753191 1 V px 15 3.257138 1 V px
21 2.942699 1 V px 60 -2.779672 1 V fxxx
63 -2.770146 1 V fxyy 65 -2.769177 1 V fxzz
Vector 136 Occ=0.000000D+00 E= 8.740794D+00
MO Center= -2.7D-01, -2.4D-04, 7.3D-04, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 20.860767 1 V pz 20 -12.150546 1 V pz
14 7.539941 1 V pz 16 -6.799246 1 V py
72 -4.243098 1 V fxxz 77 -4.219408 1 V fyyz
79 -4.219499 1 V fzzz 19 3.960281 1 V py
82 -3.264814 1 V fxxz 87 -3.266508 1 V fyyz
Vector 137 Occ=0.000000D+00 E= 8.744265D+00
MO Center= -2.7D-01, -5.2D-08, -6.3D-08, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 20.954723 1 V py 19 -12.206341 1 V py
13 7.574239 1 V py 17 6.829952 1 V pz
71 -4.261669 1 V fxxy 76 -4.238165 1 V fyyy
78 -4.238231 1 V fyzz 20 -3.978519 1 V pz
81 -3.279123 1 V fxxy 86 -3.280751 1 V fyyy
Vector 138 Occ=0.000000D+00 E= 1.006855D+01
MO Center= -2.7D-01, 1.1D-06, -3.2D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 13.591760 1 V dyz 94 -9.119757 1 V gxxyz
101 -9.127758 1 V gyyyz 103 -9.128137 1 V gyzzz
46 -9.049037 1 V dyz 109 -6.717096 1 V gxxyz
116 -6.698034 1 V gyyyz 118 -6.698198 1 V gyzzz
35 -4.051656 1 V dzz 33 4.003234 1 V dyy
Vector 139 Occ=0.000000D+00 E= 1.006864D+01
MO Center= -2.7D-01, 9.7D-07, -3.1D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 8.054586 1 V dyz 33 -6.785534 1 V dyy
35 6.806139 1 V dzz 94 -5.404622 1 V gxxyz
101 -5.409425 1 V gyyyz 103 -5.409400 1 V gyzzz
46 -5.362695 1 V dyz 93 4.560341 1 V gxxyy
95 -4.559428 1 V gxxzz 100 4.558905 1 V gyyyy
Vector 140 Occ=0.000000D+00 E= 1.008098D+01
MO Center= -2.8D-01, -1.4D-06, 4.1D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 15.272741 1 V dxz 92 -10.117620 1 V gxxxz
97 -10.143145 1 V gxyyz 99 -10.143368 1 V gxzzz
44 -9.970570 1 V dxz 107 -7.742413 1 V gxxxz
112 -7.536355 1 V gxyyz 114 -7.536563 1 V gxzzz
31 -4.996887 1 V dxy 91 3.310251 1 V gxxxy
Vector 141 Occ=0.000000D+00 E= 1.008261D+01
MO Center= -2.8D-01, -1.0D-06, 3.2D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 15.273207 1 V dxy 91 -10.117533 1 V gxxxy
96 -10.143406 1 V gxyyy 98 -10.143735 1 V gxyzz
43 -9.970487 1 V dxy 106 -7.743484 1 V gxxxy
111 -7.536290 1 V gxyyy 113 -7.536256 1 V gxyzz
32 4.997040 1 V dxz 92 -3.310222 1 V gxxxz
Vector 142 Occ=0.000000D+00 E= 1.058877D+01
MO Center= -2.8D-01, 1.0D-07, -3.1D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 11.668899 1 V dxx 102 7.302599 1 V gyyzz
42 -6.604267 1 V dxx 90 -5.995609 1 V gxxxx
33 -5.618161 1 V dyy 129 -5.626265 2 N s
35 -5.583540 1 V dzz 117 5.418931 1 V gyyzz
105 -4.674606 1 V gxxxx 4 4.369886 1 V s
Vector 143 Occ=0.000000D+00 E= 1.195389D+01
MO Center= -2.8D-01, -1.2D-07, 3.6D-07, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 26.653394 1 V s 5 -21.959024 1 V s
4 20.952949 1 V s 30 17.122328 1 V dxx
33 14.818695 1 V dyy 35 14.808604 1 V dzz
36 11.355954 1 V dxx 39 9.518143 1 V dyy
41 9.517006 1 V dzz 93 -8.517830 1 V gxxyy
Vector 144 Occ=0.000000D+00 E= 1.259159D+01
MO Center= 1.4D+00, -1.5D-08, 4.5D-08, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 8.531727 2 N s 125 6.928852 2 N s
140 -3.227645 2 N dyy 142 -3.227638 2 N dzz
137 -3.196906 2 N dxx 4 -2.839589 1 V s
146 -2.613549 2 N dyy 148 -2.613695 2 N dzz
143 -2.316992 2 N dxx 18 -2.118726 1 V px
Vector 145 Occ=0.000000D+00 E= 5.027952D+01
MO Center= 1.2D+00, 6.2D-09, -1.9D-08, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 13.325860 1 V s 129 8.907380 2 N s
4 8.515117 1 V s 33 7.947967 1 V dyy
35 7.948011 1 V dzz 3 -6.782725 1 V s
2 -6.480251 1 V s 30 5.869387 1 V dxx
125 5.218510 2 N s 121 -4.263011 2 N s
Vector 146 Occ=0.000000D+00 E= 5.085855D+01
MO Center= -1.5D-01, -1.8D-09, 5.6D-09, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 42.890338 1 V s 4 41.495000 1 V s
30 29.485188 1 V dxx 33 27.524152 1 V dyy
35 27.524437 1 V dzz 2 -21.238398 1 V s
3 -21.036734 1 V s 5 -15.038622 1 V s
93 -10.523514 1 V gxxyy 95 -10.523719 1 V gxxzz
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 8 9 10
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 14 12 13 18 17 15 19 16 20
overlap 0.999 0.994 0.985 0.987 0.987 0.979 0.975 0.966 0.985 0.980
alpha 21 22 23 24 25 26 27 28 29 30
beta 22 21 23 24 27 28 26 25 30 29
overlap 0.960 0.993 0.991 0.996 0.990 0.983 0.985 0.951 0.977 0.952
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 33 35 34 36 37 38 40 39
overlap 0.992 0.988 0.988 0.995 0.997 0.988 0.821 0.842 0.981 0.998
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 44 42 43 45 46 47 49 48 50
overlap 0.957 0.979 0.999 0.993 0.994 1.000 0.998 1.000 1.000 0.995
alpha 51 52 53 54 55 56 57 58 59 60
beta 52 51 53 55 54 56 57 58 60 59
overlap 0.998 0.999 0.995 0.999 1.000 0.996 0.996 0.994 0.998 0.999
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 65 64 67 66 68 69 70
overlap 0.998 0.997 0.998 0.989 0.990 0.988 0.990 0.998 1.000 0.998
alpha 71 72 73 74 75 76 77 78 79 80
beta 72 71 73 77 76 74 75 80 81 79
overlap 0.999 0.999 0.995 1.000 1.000 0.999 0.994 0.998 0.998 0.999
alpha 81 82 83 84 85 86 87 88 89 90
beta 78 82 84 83 86 85 87 90 89 88
overlap 1.000 0.998 0.999 1.000 0.989 0.989 0.996 1.000 0.997 0.999
alpha 91 92 93 94 95 96 97 98 99 100
beta 91 92 93 94 95 96 98 97 99 100
overlap 0.998 0.998 1.000 0.999 0.999 0.992 1.000 1.000 0.993 0.999
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 105 106 103 102 104 107 108 109 111
overlap 0.999 0.964 0.997 1.000 1.000 0.967 1.000 1.000 1.000 1.000
alpha 111 112 113 114 115 116 117 118 119 120
beta 110 112 118 117 113 114 116 115 120 119
overlap 1.000 0.951 0.995 0.995 0.748 0.700 0.747 0.739 0.999 0.971
alpha 121 122 123 124 125 126 127 128 129 130
beta 121 123 122 127 126 125 124 128 129 131
overlap 0.989 0.999 0.970 0.872 0.872 1.000 1.000 1.000 0.999 1.000
alpha 131 132 133 134 135 136 137 138 139 140
beta 130 132 133 134 136 137 135 139 138 140
overlap 0.997 0.999 0.998 1.000 0.995 1.000 0.995 0.890 0.890 1.000
alpha 141 142 143 144 145 146
beta 141 142 143 144 145 146
overlap 1.000 1.000 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 3.7991 (Exact = 3.7500)
center of mass
--------------
x = 0.15139963 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 105.732368853088 0.000000000000
0.000000000000 0.000000000000 105.732368853088
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -16.000000 -13.000000 30.000000
1 1 0 0 -1.716291 -3.890824 -4.017348 6.191881
1 0 1 0 -0.000256 0.000033 -0.000288 0.000000
1 0 0 1 0.000783 -0.000101 0.000885 0.000000
2 2 0 0 -12.181967 -34.795889 -30.324229 52.938151
2 1 1 0 -0.000926 0.000251 -0.001177 0.000000
2 1 0 1 0.002843 -0.000768 0.003611 0.000000
2 0 2 0 -11.723320 -7.172078 -4.551242 0.000000
2 0 1 1 -0.188857 0.157382 -0.346239 0.000000
2 0 0 2 -11.205631 -7.603379 -3.602253 0.000000
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 29
Alpha electrons : 16
Beta electrons : 13
Charge : 1
Spin multiplicity: 4
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 148
number of shells: 36
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.
--- ---------- --------- --------- ---------
V 1.35 112 15.0 590
N 0.65 49 12.0 434
Grid pruning is: on
Number of quadrature shells: 161
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=N1V1 charge=1 mult=4
charge = 1.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 V -0.517544 0.000000 0.000000 0.013564 -0.000000 0.000001
2 N 2.585055 0.000000 0.000000 -0.013564 0.000000 -0.000001
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 13.93 |
----------------------------------------
| WALL | 0.04 | 14.61 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -998.38143336 -9.1D-03 0.01356 0.01356 0.08660 0.15000 10036.6
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 1.64182 -0.01356
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=b3lyp formula=N1V1 charge=1 mult=4
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
N 6-311++G(2d,2p) 11 29 5s4p2d
V aug-cc-pVTZ 25 119 8s7p5d3f2g
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 29
Alpha electrons : 16
Beta electrons : 13
Charge : 1
Spin multiplicity: 4
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 148
number of shells: 36
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.
--- ---------- --------- --------- ---------
V 1.35 112 15.0 590
N 0.65 49 12.0 434
Grid pruning is: on
Number of quadrature shells: 161
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 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.70863E-06
Largest S eigenvalue : 2.89044E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
2.71D-06 2.89D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=N1V1 charge=1 mult=4
Time after variat. SCF: 10039.4
Time prior to 1st pass: 10039.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249200
Stack Space remaining (MW): 62.26 62257924
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -998.3813124249 -1.05D+03 3.45D-04 8.62D-04 10045.9
2.88D-04 7.49D-04
d= 0,ls=0.0,diis 2 -998.3815342372 -2.22D-04 7.37D-05 3.91D-05 10052.3
9.03D-05 4.32D-05
d= 0,ls=0.0,diis 3 -998.3815150896 1.91D-05 1.40D-04 1.60D-04 10059.9
6.44D-05 8.26D-05
d= 0,ls=0.0,diis 4 -998.3815245655 -9.48D-06 5.13D-05 1.30D-04 10066.8
5.41D-05 1.06D-04
d= 0,ls=0.0,diis 5 -998.3815668064 -4.22D-05 3.10D-05 2.22D-06 10073.3
3.54D-05 5.94D-06
d= 0,ls=0.0,diis 6 -998.3815724317 -5.63D-06 8.18D-05 7.78D-07 10080.0
5.53D-05 4.91D-07
d= 0,ls=0.0,diis 7 -998.3815775966 -5.16D-06 3.22D-05 2.40D-07 10087.7
2.98D-05 5.38D-07
d= 0,ls=0.0,diis 8 -998.3815784858 -8.89D-07 7.14D-06 8.59D-08 10094.1
8.20D-06 8.66D-08
Total DFT energy = -998.381578485824
One electron energy = -1464.187039147520
Coulomb energy = 466.803178100230
Exchange-Corr. energy = -51.946679116677
Nuclear repulsion energy = 50.948961678143
Numeric. integr. density = 28.999996987032
Total iterative time = 54.7s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.971311D+02
MO Center= -2.9D-01, 5.5D-11, -1.7D-10, r^2= 1.7D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.981029 1 V s 2 -0.201297 1 V s
Vector 2 Occ=1.000000D+00 E=-2.247864D+01
MO Center= -2.9D-01, -1.9D-09, 5.8D-09, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.953655 1 V s 1 0.211385 1 V s
4 -0.156986 1 V s 5 0.154367 1 V s
6 -0.123606 1 V s 36 -0.044942 1 V dxx
3 -0.044715 1 V s 30 -0.044196 1 V dxx
41 -0.038128 1 V dzz 39 -0.037900 1 V dyy
Vector 3 Occ=1.000000D+00 E=-1.898854D+01
MO Center= -2.9D-01, -9.2D-08, 2.8D-07, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.000764 1 V px
Vector 4 Occ=1.000000D+00 E=-1.898005D+01
MO Center= -2.9D-01, 8.7D-08, -2.7D-07, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.951388 1 V pz 10 -0.310191 1 V py
20 0.030679 1 V pz 17 -0.029739 1 V pz
Vector 5 Occ=1.000000D+00 E=-1.897523D+01
MO Center= -2.9D-01, 2.3D-10, -5.5D-10, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.951368 1 V py 11 0.310185 1 V pz
19 0.030008 1 V py 16 -0.029142 1 V py
Vector 6 Occ=1.000000D+00 E=-1.459397D+01
MO Center= 1.4D+00, -8.2D-08, 2.5D-07, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.558932 2 N s 121 0.458027 2 N s
129 0.059268 2 N s
Vector 7 Occ=1.000000D+00 E=-2.905973D+00
MO Center= -2.9D-01, 7.7D-07, -2.4D-06, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.710822 1 V s 4 -0.255746 1 V s
30 0.178804 1 V dxx 35 0.168009 1 V dzz
33 0.164440 1 V dyy 6 -0.137297 1 V s
5 -0.135944 1 V s 36 0.073103 1 V dxx
39 0.063985 1 V dyy 41 0.063727 1 V dzz
Vector 8 Occ=1.000000D+00 E=-1.947879D+00
MO Center= -2.7D-01, -1.5D-04, 4.5D-04, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.000564 1 V px 14 -0.096591 1 V pz
125 0.040409 2 N s 18 0.032047 1 V px
13 0.031490 1 V py
Vector 9 Occ=1.000000D+00 E=-1.947676D+00
MO Center= -2.9D-01, 1.5D-04, -4.5D-04, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.952776 1 V pz 13 -0.310610 1 V py
17 -0.127132 1 V pz 20 0.107470 1 V pz
12 0.101443 1 V px 16 0.041444 1 V py
19 -0.035034 1 V py
Vector 10 Occ=1.000000D+00 E=-1.938835D+00
MO Center= -2.9D-01, 5.1D-07, -1.6D-06, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.958288 1 V py 14 0.312408 1 V pz
16 -0.135715 1 V py 19 0.115512 1 V py
17 -0.044246 1 V pz 20 0.037659 1 V pz
Vector 11 Occ=1.000000D+00 E=-9.631000D-01
MO Center= 1.2D+00, -2.4D-05, 7.3D-05, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.594871 2 N s 129 0.305469 2 N s
121 -0.194528 2 N s 12 -0.170026 1 V px
30 0.157325 1 V dxx 120 -0.126257 2 N s
3 -0.094790 1 V s 33 -0.084591 1 V dyy
35 -0.084858 1 V dzz 5 0.058836 1 V s
Vector 12 Occ=1.000000D+00 E=-5.726839D-01
MO Center= 9.5D-01, -2.0D-04, 6.2D-04, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.679885 1 V dxz 128 0.357864 2 N pz
132 0.291867 2 N pz 124 0.238695 2 N pz
31 -0.221672 1 V dxy 127 -0.116683 2 N py
131 -0.095164 2 N py 20 0.091860 1 V pz
123 -0.077827 2 N py 107 0.068618 1 V gxxxz
Vector 13 Occ=1.000000D+00 E=-5.433148D-01
MO Center= 8.2D-01, 2.4D-04, -7.3D-04, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.607489 1 V dxx 35 -0.331389 1 V dzz
126 -0.321491 2 N px 129 -0.240863 2 N s
122 -0.229577 2 N px 33 -0.221884 1 V dyy
130 -0.195438 2 N px 125 -0.151409 2 N s
133 -0.141712 2 N s 34 0.079917 1 V dyz
Vector 14 Occ=1.000000D+00 E=-5.324682D-01
MO Center= 7.1D-01, 7.1D-06, -2.1D-05, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.898406 1 V dxy 127 0.303570 2 N py
32 0.292934 1 V dxz 131 0.253471 2 N py
123 0.206413 2 N py 128 0.098977 2 N pz
132 0.082643 2 N pz 106 0.078285 1 V gxxxy
19 0.077772 1 V py 124 0.067300 2 N pz
Vector 15 Occ=1.000000D+00 E=-4.809117D-01
MO Center= -2.9D-01, -1.8D-05, 5.6D-05, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.318181 1 V dyz 33 -0.481053 1 V dyy
35 0.481221 1 V dzz 52 0.073939 1 V dyz
109 0.055280 1 V gxxyz 118 0.047680 1 V gyzzz
116 0.044853 1 V gyyyz 46 0.040628 1 V dyz
51 -0.026980 1 V dyy 53 0.026995 1 V dzz
Vector 16 Occ=1.000000D+00 E=-4.799052D-01
MO Center= -2.7D-01, -1.9D-05, 5.8D-05, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.952190 1 V dyz 35 -0.670342 1 V dzz
33 0.634025 1 V dyy 52 0.053807 1 V dyz
126 0.047189 2 N px 4 -0.046051 1 V s
109 0.041688 1 V gxxyz 53 -0.041001 1 V dzz
130 0.039087 2 N px 118 0.037649 1 V gyzzz
Vector 17 Occ=0.000000D+00 E=-3.573907D-01
MO Center= -2.6D-01, -2.9D-06, 9.0D-06, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.502017 1 V s 30 -0.378546 1 V dxx
33 0.374109 1 V dyy 35 0.222583 1 V dzz
3 -0.176316 1 V s 130 -0.135924 2 N px
126 -0.115703 2 N px 34 0.110582 1 V dyz
6 -0.104069 1 V s 122 -0.084645 2 N px
Vector 18 Occ=0.000000D+00 E=-3.293410D-01
MO Center= -1.0D-01, -9.2D-05, 2.8D-04, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.387093 1 V dxz 31 -0.452185 1 V dxy
132 -0.224302 2 N pz 128 -0.207327 2 N pz
20 -0.159365 1 V pz 124 -0.138242 2 N pz
50 0.124041 1 V dxz 131 0.073116 2 N py
127 0.067582 2 N py 136 -0.063284 2 N pz
Vector 19 Occ=0.000000D+00 E=-3.180906D-01
MO Center= 7.9D-02, 1.0D-05, -3.1D-05, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.244401 1 V dxy 32 0.405647 1 V dxz
131 -0.254246 2 N py 127 -0.237375 2 N py
19 -0.172907 1 V py 123 -0.161120 2 N py
49 0.106468 1 V dxy 16 -0.086232 1 V py
132 -0.082884 2 N pz 128 -0.077384 2 N pz
Vector 20 Occ=0.000000D+00 E=-2.745958D-01
MO Center= -7.4D-01, 8.0D-05, -2.5D-04, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.538774 1 V dxx 18 -0.314470 1 V px
15 -0.268391 1 V px 33 -0.217187 1 V dyy
130 0.215731 2 N px 126 0.213256 2 N px
4 0.202752 1 V s 35 -0.178158 1 V dzz
122 0.151577 2 N px 7 0.148719 1 V s
Vector 21 Occ=0.000000D+00 E=-1.896371D-01
MO Center= -4.0D-01, -4.0D-05, 1.3D-04, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.574771 1 V pz 20 -0.735650 1 V pz
16 -0.513846 1 V py 32 0.406555 1 V dxz
26 0.352366 1 V pz 19 0.240180 1 V py
132 -0.184513 2 N pz 128 -0.161185 2 N pz
31 -0.132554 1 V dxy 136 -0.118514 2 N pz
Vector 22 Occ=0.000000D+00 E=-1.782273D-01
MO Center= -4.1D-01, -2.4D-05, 7.3D-05, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.659834 1 V py 19 -0.859700 1 V py
17 0.540626 1 V pz 31 0.431002 1 V dxy
25 0.383591 1 V py 20 -0.279875 1 V pz
131 -0.209768 2 N py 127 -0.172031 2 N py
135 -0.141279 2 N py 32 0.140509 1 V dxz
Vector 23 Occ=0.000000D+00 E=-1.214113D-01
MO Center= 9.3D-01, -1.1D-04, 3.4D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.574278 1 V px 7 0.473912 1 V s
129 -0.319770 2 N s 30 0.280017 1 V dxx
8 0.274957 1 V s 33 -0.166558 1 V dyy
125 -0.159926 2 N s 35 -0.159107 1 V dzz
27 0.153093 1 V px 53 0.103551 1 V dzz
Vector 24 Occ=0.000000D+00 E=-9.848946D-02
MO Center= -2.9D+00, -4.0D-05, 1.9D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.064197 1 V s 4 -0.468652 1 V s
27 -0.405288 1 V px 24 -0.305585 1 V px
15 0.202438 1 V px 18 0.194829 1 V px
30 -0.155804 1 V dxx 133 -0.153568 2 N s
5 0.108785 1 V s 48 0.106725 1 V dxx
Vector 25 Occ=0.000000D+00 E=-7.819886D-02
MO Center= -2.9D-01, -4.0D-04, 1.4D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.072863 1 V dyz 52 0.488660 1 V dyz
57 -0.362686 1 V dyy 59 0.360546 1 V dzz
34 -0.186265 1 V dyz 51 -0.165953 1 V dyy
53 0.164154 1 V dzz 40 0.098273 1 V dyz
35 -0.063095 1 V dzz 33 0.062775 1 V dyy
Vector 26 Occ=0.000000D+00 E=-7.797036D-02
MO Center= -2.8D-01, -5.1D-04, 1.6D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.724096 1 V dyz 59 -0.570842 1 V dzz
57 0.502455 1 V dyy 52 0.326206 1 V dyz
53 -0.262828 1 V dzz 51 0.221724 1 V dyy
34 -0.124706 1 V dyz 8 0.105914 1 V s
33 -0.094263 1 V dyy 35 0.091040 1 V dzz
Vector 27 Occ=0.000000D+00 E=-7.456785D-02
MO Center= 1.3D+00, 5.2D-04, -1.6D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.811853 1 V dxz 29 0.732421 1 V pz
50 0.365462 1 V dxz 55 -0.262667 1 V dxy
28 -0.236657 1 V py 17 -0.175540 1 V pz
32 -0.158355 1 V dxz 20 -0.147133 1 V pz
49 -0.118280 1 V dxy 82 -0.086724 1 V fxxz
Vector 28 Occ=0.000000D+00 E=-7.340123D-02
MO Center= 1.3D+00, 4.1D-04, -1.3D-03, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.790195 1 V dxy 28 0.768346 1 V py
49 0.358839 1 V dxy 56 0.255291 1 V dxz
29 0.248799 1 V pz 19 -0.208674 1 V py
31 -0.151677 1 V dxy 50 0.115902 1 V dxz
81 -0.100379 1 V fxxy 16 -0.092891 1 V py
Vector 29 Occ=0.000000D+00 E=-7.043770D-02
MO Center= -2.1D+00, -3.6D-04, 9.7D-04, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.226006 1 V pz 56 1.151768 1 V dxz
29 -0.743732 1 V pz 20 -0.731061 1 V pz
50 0.433227 1 V dxz 16 -0.395060 1 V py
55 -0.374883 1 V dxy 26 0.260744 1 V pz
136 -0.244089 2 N pz 28 0.242515 1 V py
Vector 30 Occ=0.000000D+00 E=-6.761671D-02
MO Center= -2.1D+00, 2.9D-05, -6.5D-05, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.206247 1 V dxy 16 1.144947 1 V py
28 -0.756854 1 V py 19 -0.692555 1 V py
49 0.433522 1 V dxy 56 0.392891 1 V dxz
17 0.377189 1 V pz 25 0.355877 1 V py
135 -0.282758 2 N py 29 -0.246243 1 V pz
Vector 31 Occ=0.000000D+00 E=-6.387841D-02
MO Center= 1.1D+00, 3.7D-04, -1.2D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.814667 1 V dxx 57 -0.593747 1 V dyy
8 0.559474 1 V s 59 -0.528240 1 V dzz
133 -0.319511 2 N s 27 0.308536 1 V px
48 0.278446 1 V dxx 24 0.246133 1 V px
129 -0.245761 2 N s 134 -0.213822 2 N px
Vector 32 Occ=0.000000D+00 E=-4.477184D-02
MO Center= 1.8D+00, -9.8D-05, 3.0D-04, r^2= 3.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 5.476228 1 V s 7 -2.114282 1 V s
54 -1.795222 1 V dxx 57 -1.177420 1 V dyy
59 -1.143750 1 V dzz 24 -0.990882 1 V px
27 0.954594 1 V px 53 -0.492788 1 V dzz
51 -0.479371 1 V dyy 48 -0.421996 1 V dxx
Vector 33 Occ=0.000000D+00 E=-3.469432D-02
MO Center= -3.7D+00, 2.8D-05, -8.7D-05, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 7.077874 1 V s 57 -2.297941 1 V dyy
59 -2.306087 1 V dzz 54 -2.034403 1 V dxx
133 -1.924766 2 N s 24 1.898457 1 V px
27 -1.261837 1 V px 4 1.220010 1 V s
7 -0.996873 1 V s 51 -0.745306 1 V dyy
Vector 34 Occ=0.000000D+00 E=-4.106348D-04
MO Center= 6.0D-03, 1.1D-04, -3.5D-04, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 21.335890 1 V pz 20 -16.642563 1 V pz
16 -6.919542 1 V py 19 5.397319 1 V py
26 -3.030570 1 V pz 87 -1.783462 1 V fyyz
82 -1.770236 1 V fxxz 89 -1.776622 1 V fzzz
29 1.551738 1 V pz 23 -1.047093 1 V pz
Vector 35 Occ=0.000000D+00 E= 1.888795D-03
MO Center= 1.6D-02, -2.3D-05, 9.1D-05, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 21.892472 1 V py 19 -17.112451 1 V py
17 7.103575 1 V pz 20 -5.552694 1 V pz
25 -3.046951 1 V py 86 -1.821714 1 V fyyy
81 -1.806955 1 V fxxy 88 -1.814632 1 V fyzz
28 1.533047 1 V py 22 -1.073637 1 V py
Vector 36 Occ=0.000000D+00 E= 1.944297D-02
MO Center= -2.8D-01, 2.4D-05, -8.0D-05, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.995828 1 V dyz 58 -1.595987 1 V dyz
34 -0.855224 1 V dyz 51 -0.553985 1 V dyy
53 0.544077 1 V dzz 57 0.478161 1 V dyy
40 -0.456825 1 V dyz 59 -0.400277 1 V dzz
109 0.288089 1 V gxxyz 118 0.279672 1 V gyzzz
Vector 37 Occ=0.000000D+00 E= 1.953708D-02
MO Center= -2.5D-01, 1.9D-05, -5.9D-05, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.092164 1 V dzz 52 1.078277 1 V dyz
53 -1.027124 1 V dzz 51 0.947487 1 V dyy
58 -0.861701 1 V dyz 8 -0.700276 1 V s
35 0.538168 1 V dzz 57 -0.486493 1 V dyy
34 -0.461920 1 V dyz 24 0.400455 1 V px
Vector 38 Occ=0.000000D+00 E= 2.864947D-02
MO Center= 4.5D-01, -2.3D-05, 7.1D-05, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.816858 1 V s 24 -2.290639 1 V px
48 -2.188509 1 V dxx 133 2.148969 2 N s
57 -1.858924 1 V dyy 59 -1.637944 1 V dzz
4 -0.955634 1 V s 54 -0.912076 1 V dxx
27 0.801631 1 V px 33 -0.804671 1 V dyy
Vector 39 Occ=0.000000D+00 E= 3.311035D-02
MO Center= -4.1D-01, 4.1D-05, -1.2D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 6.141186 1 V pz 20 -4.825093 1 V pz
50 2.832277 1 V dxz 16 -2.003588 1 V py
19 1.574282 1 V py 56 -1.440713 1 V dxz
32 -1.070406 1 V dxz 49 -0.924651 1 V dxy
38 -0.727723 1 V dxz 136 -0.661021 2 N pz
Vector 40 Occ=0.000000D+00 E= 3.532448D-02
MO Center= -3.6D-01, 3.3D-06, 4.0D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 7.822711 1 V py 19 -6.203838 1 V py
49 2.995696 1 V dxy 17 2.554749 1 V pz
20 -2.025979 1 V pz 55 -1.322920 1 V dxy
31 -1.127039 1 V dxy 50 0.978131 1 V dxz
135 -0.931877 2 N py 37 -0.802891 1 V dxy
Vector 41 Occ=0.000000D+00 E= 3.706474D-02
MO Center= -1.3D-02, -2.3D-05, 5.2D-05, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 9.660889 1 V s 7 6.483713 1 V s
57 -4.342127 1 V dyy 59 -4.314650 1 V dzz
54 -4.242472 1 V dxx 133 -3.278075 2 N s
129 -2.856493 2 N s 53 -2.239666 1 V dzz
51 -2.203102 1 V dyy 18 1.494409 1 V px
Vector 42 Occ=0.000000D+00 E= 5.457498D-02
MO Center= 1.2D+00, -1.0D-03, 3.2D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 5.690317 1 V pz 20 -4.759688 1 V pz
136 -3.027261 2 N pz 50 1.909820 1 V dxz
16 -1.857982 1 V py 26 1.745971 1 V pz
19 1.554055 1 V py 56 0.983981 1 V dxz
135 0.988062 2 N py 49 -0.623483 1 V dxy
Vector 43 Occ=0.000000D+00 E= 6.022448D-02
MO Center= 1.2D+00, 1.1D-04, 3.5D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 4.742222 1 V py 19 -4.012750 1 V py
135 -2.975114 2 N py 25 1.771586 1 V py
49 1.643140 1 V dxy 17 1.547299 1 V pz
20 -1.309340 1 V pz 55 1.086703 1 V dxy
136 -0.970924 2 N pz 26 0.578307 1 V pz
Vector 44 Occ=0.000000D+00 E= 6.031835D-02
MO Center= 1.1D+00, 8.5D-04, -3.0D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 6.861246 1 V s 7 5.071127 1 V s
54 -3.980456 1 V dxx 133 -3.864642 2 N s
134 3.398362 2 N px 4 3.330069 1 V s
57 -2.943520 1 V dyy 59 -2.958210 1 V dzz
51 -2.183268 1 V dyy 53 -2.158569 1 V dzz
Vector 45 Occ=0.000000D+00 E= 8.956073D-02
MO Center= 1.1D-01, 6.8D-05, -2.1D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 8.301233 2 N s 7 -5.746681 1 V s
24 -3.937086 1 V px 8 -2.679819 1 V s
129 -2.393177 2 N s 59 1.973029 1 V dzz
57 1.956268 1 V dyy 4 -1.206523 1 V s
18 -1.103690 1 V px 27 0.950286 1 V px
Vector 46 Occ=0.000000D+00 E= 1.726075D-01
MO Center= -2.4D-01, 1.0D-05, -3.2D-05, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.083178 1 V fxyz 83 -1.123429 1 V fxyy
85 1.123342 1 V fxzz 147 0.071025 2 N dyz
64 0.050502 1 V fxyz 40 0.035147 1 V dyz
74 -0.033908 1 V fxyz 52 -0.032683 1 V dyz
34 0.032301 1 V dyz 116 -0.027594 1 V gyyyz
Vector 47 Occ=0.000000D+00 E= 1.729535D-01
MO Center= -2.4D-01, 6.5D-06, -2.0D-05, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.244497 1 V fxyz 85 -1.605438 1 V fxzz
83 1.474623 1 V fxyy 133 0.370019 2 N s
129 -0.318467 2 N s 4 -0.142543 1 V s
134 -0.131411 2 N px 7 -0.118298 1 V s
24 -0.116088 1 V px 15 0.094407 1 V px
Vector 48 Occ=0.000000D+00 E= 1.939203D-01
MO Center= -2.9D-01, 1.0D-05, -3.2D-05, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 1.987840 1 V fyzz 17 1.926151 1 V pz
20 -1.598784 1 V pz 87 1.221879 1 V fyyz
16 -0.631331 1 V py 89 -0.632277 1 V fzzz
86 -0.588898 1 V fyyy 19 0.524057 1 V py
82 -0.136120 1 V fxxz 23 -0.094841 1 V pz
Vector 49 Occ=0.000000D+00 E= 1.939890D-01
MO Center= -2.9D-01, 1.1D-05, -3.2D-05, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 1.888254 1 V fyyz 88 -1.526315 1 V fyzz
16 1.516642 1 V py 19 -1.251393 1 V py
89 -0.688673 1 V fzzz 17 0.496896 1 V pz
20 -0.409971 1 V pz 86 0.327977 1 V fyyy
81 -0.096062 1 V fxxy 22 -0.074589 1 V py
Vector 50 Occ=0.000000D+00 E= 2.210977D-01
MO Center= -3.1D-01, -8.5D-04, 2.6D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 84.488751 1 V pz 20 -70.509222 1 V pz
16 -27.431206 1 V py 19 22.892556 1 V py
82 -7.722346 1 V fxxz 87 -7.485447 1 V fyyz
89 -7.446451 1 V fzzz 23 -4.237146 1 V pz
26 -3.778998 1 V pz 14 2.944106 1 V pz
Vector 51 Occ=0.000000D+00 E= 2.215507D-01
MO Center= -8.3D-01, 8.5D-04, -2.8D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 22.120778 1 V s 8 10.105338 1 V s
51 -8.378890 1 V dyy 53 -8.388926 1 V dzz
48 -6.127457 1 V dxx 54 -5.970044 1 V dxx
57 -5.971293 1 V dyy 59 -5.968697 1 V dzz
133 -5.871945 2 N s 4 5.461669 1 V s
Vector 52 Occ=0.000000D+00 E= 2.253723D-01
MO Center= -3.3D-01, 3.8D-05, -8.7D-07, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 84.783303 1 V py 19 -70.731711 1 V py
17 27.528771 1 V pz 20 -22.966153 1 V pz
81 -7.740290 1 V fxxy 86 -7.524798 1 V fyyy
88 -7.495747 1 V fyzz 22 -4.254986 1 V py
25 -3.765592 1 V py 13 2.959617 1 V py
Vector 53 Occ=0.000000D+00 E= 2.546724D-01
MO Center= 3.7D-01, 7.8D-07, -2.1D-06, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 8.804800 2 N s 129 -6.411836 2 N s
4 -4.594455 1 V s 83 -3.831085 1 V fxyy
85 -3.776523 1 V fxzz 134 -3.769645 2 N px
15 2.555678 1 V px 36 2.225161 1 V dxx
5 2.166091 1 V s 24 -2.013009 1 V px
Vector 54 Occ=0.000000D+00 E= 3.057030D-01
MO Center= -2.3D-01, -1.1D-06, 3.3D-06, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 13.047641 1 V pz 20 -10.347482 1 V pz
16 -4.254565 1 V py 19 3.374105 1 V py
82 2.899109 1 V fxxz 50 2.857420 1 V dxz
87 -1.772767 1 V fyyz 89 -1.755181 1 V fzzz
136 -1.693840 2 N pz 132 -1.046337 2 N pz
Vector 55 Occ=0.000000D+00 E= 3.095516D-01
MO Center= -2.5D-01, -6.8D-07, 2.3D-06, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.805490 1 V py 19 -10.155503 1 V py
17 4.175406 1 V pz 20 -3.311343 1 V pz
49 2.990780 1 V dxy 81 2.891732 1 V fxxy
86 -1.733432 1 V fyyy 88 -1.713198 1 V fyzz
135 -1.692841 2 N py 131 -1.050985 2 N py
Vector 56 Occ=0.000000D+00 E= 3.216515D-01
MO Center= -9.4D-01, 3.0D-05, -9.4D-05, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 8.961919 2 N s 4 -6.812482 1 V s
48 -3.430932 1 V dxx 5 3.297011 1 V s
24 -2.904260 1 V px 18 -2.668093 1 V px
35 -2.462399 1 V dzz 33 -2.212257 1 V dyy
80 -2.028681 1 V fxxx 8 1.967195 1 V s
Vector 57 Occ=0.000000D+00 E= 3.593219D-01
MO Center= -2.8D-01, 2.9D-06, -1.0D-05, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 5.703532 1 V dyz 34 4.487629 1 V dyz
116 -2.346753 1 V gyyyz 118 -2.340418 1 V gyzzz
109 -2.296281 1 V gxxyz 52 -2.186769 1 V dyz
39 -2.066310 1 V dyy 41 2.066955 1 V dzz
33 -1.625541 1 V dyy 35 1.626594 1 V dzz
Vector 58 Occ=0.000000D+00 E= 3.599202D-01
MO Center= -2.8D-01, -2.4D-07, 1.5D-06, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.127259 1 V dyz 34 3.247032 1 V dyz
39 2.940421 1 V dyy 41 -2.755040 1 V dzz
33 2.385532 1 V dyy 35 -2.095272 1 V dzz
116 -1.706420 1 V gyyyz 118 -1.686667 1 V gyzzz
109 -1.661244 1 V gxxyz 52 -1.581415 1 V dyz
Vector 59 Occ=0.000000D+00 E= 3.914568D-01
MO Center= -2.8D-01, -2.9D-05, 8.9D-05, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 7.435512 1 V dxz 32 5.905502 1 V dxz
17 -4.513223 1 V pz 20 4.126862 1 V pz
107 -3.038020 1 V gxxxz 112 -3.027981 1 V gxyyz
114 -3.008593 1 V gxzzz 50 -2.544867 1 V dxz
37 -2.424422 1 V dxy 44 1.942605 1 V dxz
Vector 60 Occ=0.000000D+00 E= 3.997004D-01
MO Center= -2.3D-01, -6.3D-06, 1.9D-05, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 7.470881 1 V dxy 31 5.960389 1 V dxy
16 -5.461875 1 V py 19 4.919948 1 V py
106 -3.034132 1 V gxxxy 111 -3.038719 1 V gxyyy
113 -3.019191 1 V gxyzz 38 2.435944 1 V dxz
49 -2.388475 1 V dxy 32 1.943435 1 V dxz
Vector 61 Occ=0.000000D+00 E= 5.025127D-01
MO Center= 1.3D+00, 2.9D-05, -9.0D-05, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 11.236064 1 V s 5 -6.368988 1 V s
7 6.301863 1 V s 133 -5.937119 2 N s
51 -4.679003 1 V dyy 53 -4.673100 1 V dzz
80 4.546976 1 V fxxx 48 -3.949061 1 V dxx
15 -3.421987 1 V px 83 2.820864 1 V fxyy
Vector 62 Occ=0.000000D+00 E= 5.619361D-01
MO Center= 1.1D+00, -1.8D-04, 5.5D-04, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 7.925369 2 N s 133 -5.991391 2 N s
125 -3.426014 2 N s 18 2.989261 1 V px
4 -2.946789 1 V s 85 -2.384799 1 V fxzz
83 -2.354345 1 V fxyy 51 2.245864 1 V dyy
53 2.249029 1 V dzz 48 2.089097 1 V dxx
Vector 63 Occ=0.000000D+00 E= 5.983726D-01
MO Center= -1.1D+00, -1.1D-04, 3.5D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.728164 1 V s 4 14.826696 1 V s
48 -12.857987 1 V dxx 51 -12.366190 1 V dyy
53 -12.365091 1 V dzz 5 -8.199993 1 V s
8 6.745928 1 V s 18 4.986798 1 V px
57 -4.403281 1 V dyy 59 -4.403835 1 V dzz
Vector 64 Occ=0.000000D+00 E= 6.165118D-01
MO Center= 4.3D-01, 4.2D-05, -1.3D-04, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 68.976270 1 V pz 20 -51.012629 1 V pz
16 -22.475453 1 V py 19 16.622166 1 V py
87 -10.234937 1 V fyyz 89 -10.237401 1 V fzzz
82 -9.796136 1 V fxxz 14 3.883710 1 V pz
23 -3.802305 1 V pz 86 3.334702 1 V fyyy
Vector 65 Occ=0.000000D+00 E= 6.266019D-01
MO Center= 1.1D-01, -6.4D-07, -9.9D-07, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 76.330400 1 V py 19 -56.570557 1 V py
17 24.876332 1 V pz 20 -18.436510 1 V pz
86 -11.267477 1 V fyyy 88 -11.271031 1 V fyzz
81 -11.008339 1 V fxxy 13 4.253691 1 V py
22 -4.201037 1 V py 87 -3.668734 1 V fyyz
Vector 66 Occ=0.000000D+00 E= 6.620968D-01
MO Center= 8.3D-01, 6.4D-05, -2.0D-04, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 50.576368 1 V pz 20 -38.739253 1 V pz
16 -16.493890 1 V py 19 12.633555 1 V py
82 -7.755689 1 V fxxz 87 -6.827597 1 V fyyz
89 -6.832789 1 V fzzz 23 -2.711406 1 V pz
81 2.529189 1 V fxxy 14 2.420100 1 V pz
Vector 67 Occ=0.000000D+00 E= 6.826056D-01
MO Center= 1.1D+00, -2.2D-05, 6.5D-05, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 37.425888 1 V py 19 -28.968765 1 V py
17 12.199940 1 V pz 20 -9.443131 1 V pz
81 -5.835819 1 V fxxy 86 -4.907779 1 V fyyy
88 -4.912474 1 V fyzz 131 2.217140 2 N py
22 -1.989768 1 V py 82 -1.902397 1 V fxxz
Vector 68 Occ=0.000000D+00 E= 7.153405D-01
MO Center= 7.2D-01, 1.4D-04, -4.2D-04, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 10.827272 2 N s 4 -9.012200 1 V s
83 -5.219839 1 V fxyy 85 -5.231330 1 V fxzz
7 -5.070836 1 V s 80 -4.178486 1 V fxxx
5 4.043380 1 V s 129 -4.035477 2 N s
15 3.921614 1 V px 36 3.519648 1 V dxx
Vector 69 Occ=0.000000D+00 E= 8.779057D-01
MO Center= 9.3D-01, 6.4D-05, -2.0D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.549552 1 V fxyz 109 -1.434914 1 V gxxyz
147 -1.269346 2 N dyz 74 -0.848688 1 V fxyz
40 0.722533 1 V dyz 34 0.594401 1 V dyz
83 -0.565253 1 V fxyy 85 0.565235 1 V fxzz
108 0.523434 1 V gxxyy 110 -0.523422 1 V gxxzz
Vector 70 Occ=0.000000D+00 E= 8.781015D-01
MO Center= 9.3D-01, 6.5D-05, -2.0D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.129124 1 V fxyz 109 -1.047307 1 V gxxyz
147 -0.925336 2 N dyz 85 -0.909726 1 V fxzz
4 -0.866972 1 V s 110 0.794011 1 V gxxzz
148 0.663994 2 N dzz 108 -0.641536 1 V gxxyy
83 0.637963 1 V fxyy 74 -0.617530 1 V fxyz
Vector 71 Occ=0.000000D+00 E= 9.976316D-01
MO Center= 3.1D-01, 4.1D-05, -1.2D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 3.906114 1 V dxz 32 3.808220 1 V dxz
17 2.837098 1 V pz 114 -2.172648 1 V gxzzz
112 -2.139397 1 V gxyyz 72 -1.682587 1 V fxxz
89 -1.521763 1 V fzzz 87 -1.507695 1 V fyyz
132 -1.511453 2 N pz 82 1.450723 1 V fxxz
Vector 72 Occ=0.000000D+00 E= 1.018093D+00
MO Center= 2.8D-01, -4.0D-05, 1.2D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.612728 1 V dxy 31 3.521921 1 V dxy
16 2.744982 1 V py 113 -2.067099 1 V gxyzz
111 -2.030798 1 V gxyyy 71 -1.734354 1 V fxxy
88 -1.521575 1 V fyzz 86 -1.499632 1 V fyyy
131 -1.492939 2 N py 81 1.470550 1 V fxxy
Vector 73 Occ=0.000000D+00 E= 1.027418D+00
MO Center= -3.3D-01, -7.8D-05, 2.4D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 17.572505 1 V s 133 -14.738361 2 N s
129 -13.616098 2 N s 5 -7.615858 1 V s
18 7.313455 1 V px 30 4.991230 1 V dxx
80 4.512222 1 V fxxx 53 -4.440352 1 V dzz
51 -4.411478 1 V dyy 6 -3.939130 1 V s
Vector 74 Occ=0.000000D+00 E= 1.087760D+00
MO Center= -3.1D-01, -8.4D-06, 2.6D-05, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.182598 1 V fyzz 77 1.528935 1 V fyyz
88 -1.051020 1 V fyzz 87 -0.854864 1 V fyyz
76 -0.715050 1 V fyyy 79 -0.547632 1 V fzzz
86 0.386449 1 V fyyy 112 -0.336312 1 V gxyyz
38 0.305191 1 V dxz 32 0.303154 1 V dxz
Vector 75 Occ=0.000000D+00 E= 1.087805D+00
MO Center= -3.1D-01, -9.1D-06, 2.8D-05, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.163690 1 V fyyz 78 -1.585290 1 V fyzz
87 -1.110882 1 V fyyz 79 -0.733605 1 V fzzz
88 0.672845 1 V fyzz 76 0.491021 1 V fyyy
86 -0.357185 1 V fyyy 89 0.326427 1 V fzzz
37 0.324514 1 V dxy 31 0.321817 1 V dxy
Vector 76 Occ=0.000000D+00 E= 1.102436D+00
MO Center= -3.9D-01, 3.3D-05, -1.0D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.365486 1 V fxyz 109 -1.861282 1 V gxxyz
40 1.377412 1 V dyz 84 -1.378648 1 V fxyz
34 1.365727 1 V dyz 73 -1.227798 1 V fxyy
75 1.227797 1 V fxzz 116 -0.736358 1 V gyyyz
118 -0.727449 1 V gyzzz 108 0.679234 1 V gxxyy
Vector 77 Occ=0.000000D+00 E= 1.103039D+00
MO Center= -3.9D-01, 3.2D-05, -9.9D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 2.450923 1 V fxyz 75 -1.689427 1 V fxzz
73 1.669548 1 V fxyy 109 -1.352553 1 V gxxyz
84 -1.003955 1 V fxyz 40 0.992799 1 V dyz
34 0.984409 1 V dyz 110 0.935372 1 V gxxzz
108 -0.918867 1 V gxxyy 4 0.888801 1 V s
Vector 78 Occ=0.000000D+00 E= 1.139603D+00
MO Center= -2.0D-01, 1.7D-05, -5.4D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 7.614821 1 V dyz 40 7.511743 1 V dyz
116 -5.266181 1 V gyyyz 118 -5.290078 1 V gyzzz
109 -5.204948 1 V gxxyz 33 -2.814232 1 V dyy
35 2.814545 1 V dzz 39 -2.775741 1 V dyy
41 2.776835 1 V dzz 46 2.147586 1 V dyz
Vector 79 Occ=0.000000D+00 E= 1.140148D+00
MO Center= -2.0D-01, 1.7D-05, -5.1D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 5.629108 1 V dyz 40 5.552494 1 V dyz
118 -3.939574 1 V gyzzz 35 -3.849309 1 V dzz
41 -3.867050 1 V dzz 109 -3.850973 1 V gxxyz
116 -3.862919 1 V gyyyz 33 3.765659 1 V dyy
39 3.644268 1 V dyy 119 2.655116 1 V gzzzz
Vector 80 Occ=0.000000D+00 E= 1.153587D+00
MO Center= -5.7D-01, -4.1D-05, 1.3D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 9.251472 1 V dxz 38 9.224936 1 V dxz
107 -6.706221 1 V gxxxz 17 -6.294828 1 V pz
114 -6.035993 1 V gxzzz 112 -5.986035 1 V gxyyz
20 5.133185 1 V pz 31 -3.015692 1 V dxy
37 -3.007041 1 V dxy 44 2.633563 1 V dxz
Vector 81 Occ=0.000000D+00 E= 1.157073D+00
MO Center= -5.5D-01, -2.8D-05, 8.5D-05, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 9.337580 1 V dxy 37 9.316263 1 V dxy
106 -6.731191 1 V gxxxy 16 -6.542834 1 V py
113 -6.098948 1 V gxyzz 111 -6.047454 1 V gxyyy
19 5.290891 1 V py 32 3.043775 1 V dxz
38 3.036828 1 V dxz 43 2.660613 1 V dxy
Vector 82 Occ=0.000000D+00 E= 1.192830D+00
MO Center= -6.2D-02, 1.8D-05, -5.6D-05, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 11.666839 1 V s 5 -5.320980 1 V s
129 -5.146182 2 N s 30 5.021088 1 V dxx
51 -4.307636 1 V dyy 53 -4.320363 1 V dzz
36 4.232537 1 V dxx 48 -4.116511 1 V dxx
39 -4.060852 1 V dyy 7 4.030339 1 V s
Vector 83 Occ=0.000000D+00 E= 1.357957D+00
MO Center= -2.6D-01, 1.5D-05, -4.5D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 5.263577 1 V gxyzz 112 3.742212 1 V gxyyz
111 -1.731971 1 V gxyyy 114 -1.316943 1 V gxzzz
98 -0.393009 1 V gxyzz 97 -0.277594 1 V gxyyz
20 -0.201125 1 V pz 17 0.133877 1 V pz
96 0.128672 1 V gxyyy 99 0.099683 1 V gxzzz
Vector 84 Occ=0.000000D+00 E= 1.358070D+00
MO Center= -2.6D-01, 1.5D-05, -4.6D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 5.238781 1 V gxyyz 113 -3.822673 1 V gxyzz
114 -1.758240 1 V gxzzz 111 1.237552 1 V gxyyy
97 -0.389218 1 V gxyyz 98 0.289407 1 V gxyzz
19 -0.171426 1 V py 99 0.132516 1 V gxzzz
16 0.118207 1 V py 77 0.090435 1 V fyyz
Vector 85 Occ=0.000000D+00 E= 1.363697D+00
MO Center= -2.9D-01, -1.9D-05, 5.9D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 3.067354 1 V gyyyz 118 -2.975474 1 V gyzzz
117 -0.678598 1 V gyyzz 103 0.229399 1 V gyzzz
101 -0.212890 1 V gyyyz 115 0.131543 1 V gyyyy
119 0.086215 1 V gzzzz 109 0.066560 1 V gxxyz
34 -0.065550 1 V dyz 40 -0.061773 1 V dyz
Vector 86 Occ=0.000000D+00 E= 1.363705D+00
MO Center= -2.9D-01, -2.0D-05, 6.0D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.534729 1 V gyyzz 115 -0.776937 1 V gyyyy
119 -0.731178 1 V gzzzz 116 0.493174 1 V gyyyz
118 -0.403214 1 V gyzzz 102 -0.328947 1 V gyyzz
109 0.066141 1 V gxxyz 34 -0.064353 1 V dyz
40 -0.060662 1 V dyz 104 0.060789 1 V gzzzz
Vector 87 Occ=0.000000D+00 E= 1.403783D+00
MO Center= -2.2D-01, 1.4D-05, -4.2D-05, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 21.532438 1 V s 7 17.961267 1 V s
48 -14.602441 1 V dxx 51 -14.347931 1 V dyy
53 -14.354190 1 V dzz 39 -11.008631 1 V dyy
41 -10.985741 1 V dzz 6 -10.514177 1 V s
36 -9.842826 1 V dxx 5 -8.338034 1 V s
Vector 88 Occ=0.000000D+00 E= 1.417763D+00
MO Center= 7.1D-02, 1.0D-05, -3.1D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.217945 1 V gxyyz 114 3.049554 1 V gxzzz
20 2.884325 1 V pz 17 -1.805487 1 V pz
32 -1.562157 1 V dxz 38 -1.561266 1 V dxz
72 1.341996 1 V fxxz 82 -1.245626 1 V fxxz
145 1.144454 2 N dxz 111 -1.066307 1 V gxyyy
Vector 89 Occ=0.000000D+00 E= 1.432787D+00
MO Center= 8.8D-02, 6.1D-06, -1.9D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.158980 1 V gxyyy 19 3.082790 1 V py
113 3.028461 1 V gxyzz 31 -1.583045 1 V dxy
37 -1.586396 1 V dxy 16 -1.558815 1 V py
81 -1.434435 1 V fxxy 71 1.171284 1 V fxxy
112 1.155093 1 V gxyyz 144 1.140843 2 N dxy
Vector 90 Occ=0.000000D+00 E= 1.444567D+00
MO Center= -6.8D-01, -1.9D-05, 5.7D-05, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 11.602198 1 V px 80 -9.641188 1 V fxxx
83 -8.493724 1 V fxyy 85 -8.484113 1 V fxzz
15 6.472179 1 V px 36 -5.450089 1 V dxx
7 5.300614 1 V s 12 5.140138 1 V px
4 4.905549 1 V s 73 -4.267187 1 V fxyy
Vector 91 Occ=0.000000D+00 E= 1.507230D+00
MO Center= -2.9D-01, 1.9D-05, -5.7D-05, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 16.471064 1 V pz 82 -9.928448 1 V fxxz
87 -9.831683 1 V fyyz 89 -9.836253 1 V fzzz
14 5.736483 1 V pz 19 -5.368041 1 V py
72 -4.667854 1 V fxxz 77 -4.552235 1 V fyyz
79 -4.545350 1 V fzzz 17 3.703884 1 V pz
Vector 92 Occ=0.000000D+00 E= 1.515069D+00
MO Center= -2.9D-01, 1.3D-06, -4.7D-06, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 16.572562 1 V py 81 -9.875655 1 V fxxy
86 -9.795506 1 V fyyy 88 -9.800122 1 V fyzz
13 5.721244 1 V py 20 5.401585 1 V pz
71 -4.681878 1 V fxxy 76 -4.540677 1 V fyyy
78 -4.533383 1 V fyzz 16 3.530223 1 V py
Vector 93 Occ=0.000000D+00 E= 1.548230D+00
MO Center= 2.3D-02, -5.8D-06, 1.8D-05, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.674440 1 V gxxyz 108 -2.055204 1 V gxxyy
110 2.055345 1 V gxxzz 116 -1.236183 1 V gyyyz
118 -1.227692 1 V gyzzz 147 -1.006115 2 N dyz
40 0.574553 1 V dyz 74 0.534677 1 V fxyz
84 0.518343 1 V fxyz 34 0.512362 1 V dyz
Vector 94 Occ=0.000000D+00 E= 1.548536D+00
MO Center= 2.3D-02, -5.8D-06, 1.8D-05, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.107073 1 V gxxyz 108 2.855074 1 V gxxyy
110 -2.814714 1 V gxxzz 116 -0.905974 1 V gyyyz
118 -0.880243 1 V gyzzz 147 -0.728417 2 N dyz
129 -0.687388 2 N s 119 0.626655 1 V gzzzz
115 -0.606220 1 V gyyyy 148 0.590701 2 N dzz
Vector 95 Occ=0.000000D+00 E= 1.702317D+00
MO Center= 4.1D-01, 2.8D-06, -8.7D-06, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 12.632627 1 V px 133 -11.893114 2 N s
36 10.637849 1 V dxx 30 10.218027 1 V dxx
4 9.607920 1 V s 83 -6.233226 1 V fxyy
85 -6.244847 1 V fxzz 5 -5.768912 1 V s
12 5.191758 1 V px 15 4.589846 1 V px
Vector 96 Occ=0.000000D+00 E= 1.844413D+00
MO Center= 6.4D-01, -8.1D-06, 2.5D-05, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 22.390236 2 N s 4 -17.785304 1 V s
133 16.699899 2 N s 30 -12.233518 1 V dxx
36 -9.394452 1 V dxx 18 -8.779402 1 V px
130 -8.306311 2 N px 6 6.390202 1 V s
5 5.504549 1 V s 80 -5.069697 1 V fxxx
Vector 97 Occ=0.000000D+00 E= 1.923177D+00
MO Center= 4.7D-01, -1.9D-04, 5.8D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 11.269927 1 V pz 17 -9.112050 1 V pz
107 3.706803 1 V gxxxz 19 -3.674616 1 V py
38 3.251827 1 V dxz 112 -3.127199 1 V gxyyz
114 -3.122872 1 V gxzzz 16 2.971032 1 V py
32 2.908585 1 V dxz 145 2.835775 2 N dxz
Vector 98 Occ=0.000000D+00 E= 1.939538D+00
MO Center= 4.9D-01, -2.9D-06, 8.7D-06, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 11.227650 1 V py 16 -9.077693 1 V py
106 3.716400 1 V gxxxy 20 3.660863 1 V pz
37 3.207266 1 V dxy 111 -3.074028 1 V gxyyy
113 -3.069092 1 V gxyzz 17 -2.959851 1 V pz
31 2.865172 1 V dxy 144 2.852093 2 N dxy
Vector 99 Occ=0.000000D+00 E= 1.948490D+00
MO Center= 1.6D+00, 1.7D-04, -5.3D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 7.372223 2 N s 133 -7.099495 2 N s
143 -4.381911 2 N dxx 125 -3.458068 2 N s
18 3.376695 1 V px 105 3.248218 1 V gxxxx
146 -2.661089 2 N dyy 148 -2.651630 2 N dzz
70 2.281736 1 V fxxx 130 2.177401 2 N px
Vector 100 Occ=0.000000D+00 E= 2.444311D+00
MO Center= 1.7D-01, -1.0D-06, 3.1D-06, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 32.033668 2 N s 133 26.263633 2 N s
30 -21.877289 1 V dxx 18 -21.655915 1 V px
36 -20.770262 1 V dxx 4 -16.432687 1 V s
12 -10.458986 1 V px 130 -9.464147 2 N px
48 -8.800434 1 V dxx 15 -8.366560 1 V px
Vector 101 Occ=0.000000D+00 E= 2.688124D+00
MO Center= -3.5D-01, 3.9D-06, -1.2D-05, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 38.157038 1 V s 5 -24.184160 1 V s
51 -18.459524 1 V dyy 53 -18.457212 1 V dzz
48 -17.114809 1 V dxx 7 16.683549 1 V s
39 -12.712149 1 V dyy 41 -12.730877 1 V dzz
36 -9.962247 1 V dxx 6 -8.554643 1 V s
Vector 102 Occ=0.000000D+00 E= 3.156284D+00
MO Center= -2.9D-01, 1.8D-06, -5.5D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.782087 1 V dyz 34 3.688671 1 V dyz
109 -3.642668 1 V gxxyz 116 -3.617576 1 V gyyyz
118 -3.618218 1 V gyzzz 39 -1.389409 1 V dyy
41 1.392187 1 V dzz 33 -1.355333 1 V dyy
35 1.357553 1 V dzz 108 1.340111 1 V gxxyy
Vector 103 Occ=0.000000D+00 E= 3.156396D+00
MO Center= -2.9D-01, -3.0D-06, 9.1D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 2.756056 1 V dyz 34 2.687903 1 V dyz
109 -2.654824 1 V gxxyz 116 -2.635353 1 V gyyyz
118 -2.637319 1 V gyzzz 41 -2.252404 1 V dzz
35 -2.090941 1 V dzz 119 1.999979 1 V gzzzz
108 -1.943564 1 V gxxyy 110 1.665575 1 V gxxzz
Vector 104 Occ=0.000000D+00 E= 3.166350D+00
MO Center= -3.1D-01, 2.0D-05, -6.1D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -4.570060 1 V gxxxz 38 4.445874 1 V dxz
32 4.312820 1 V dxz 112 -4.213179 1 V gxyyz
114 -4.213221 1 V gxzzz 106 1.489125 1 V gxxxy
37 -1.448664 1 V dxy 31 -1.405307 1 V dxy
111 1.372838 1 V gxyyy 113 1.372903 1 V gxyzz
Vector 105 Occ=0.000000D+00 E= 3.171537D+00
MO Center= -3.1D-01, 5.7D-07, -1.6D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 -4.589459 1 V gxxxy 37 4.460246 1 V dxy
31 4.331654 1 V dxy 111 -4.219855 1 V gxyyy
113 -4.220503 1 V gxyzz 107 -1.495461 1 V gxxxz
38 1.453353 1 V dxz 32 1.411454 1 V dxz
112 -1.374403 1 V gxyyz 114 -1.375297 1 V gxzzz
Vector 106 Occ=0.000000D+00 E= 3.186023D+00
MO Center= -2.1D-01, -1.6D-05, 4.8D-05, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -5.486281 2 N s 4 5.141471 1 V s
30 4.117780 1 V dxx 36 3.580110 1 V dxx
105 -3.580190 1 V gxxxx 39 -3.516033 1 V dyy
117 3.451334 1 V gyyzz 41 -3.005266 1 V dzz
33 -2.496050 1 V dyy 18 2.163444 1 V px
Vector 107 Occ=0.000000D+00 E= 3.369914D+00
MO Center= -2.7D-01, 1.9D-05, -5.8D-05, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 27.160717 1 V pz 20 -10.398065 1 V pz
16 -8.856957 1 V py 14 7.134653 1 V pz
72 -7.070110 1 V fxxz 77 -6.963368 1 V fyyz
79 -6.963808 1 V fzzz 82 -6.651550 1 V fxxz
87 -6.572159 1 V fyyz 89 -6.572006 1 V fzzz
Vector 108 Occ=0.000000D+00 E= 3.379087D+00
MO Center= -2.7D-01, -2.2D-06, 6.7D-06, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 27.140642 1 V py 19 -10.391770 1 V py
17 8.850275 1 V pz 13 7.130606 1 V py
71 -7.066024 1 V fxxy 76 -6.961343 1 V fyyy
78 -6.961873 1 V fyzz 81 -6.644750 1 V fxxy
86 -6.565182 1 V fyyy 88 -6.564981 1 V fyzz
Vector 109 Occ=0.000000D+00 E= 3.405961D+00
MO Center= -3.1D-01, -2.6D-05, 8.0D-05, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 8.898471 1 V px 70 -8.155390 1 V fxxx
73 -7.556873 1 V fxyy 75 -7.556749 1 V fxzz
12 7.306263 1 V px 15 6.487957 1 V px
83 -5.660450 1 V fxyy 85 -5.658754 1 V fxzz
80 -5.291432 1 V fxxx 21 3.690813 1 V px
Vector 110 Occ=0.000000D+00 E= 3.712660D+00
MO Center= 1.2D+00, 1.1D-05, -3.3D-05, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.927504 1 V gxxxz 17 1.857767 1 V pz
128 -1.667615 2 N pz 124 1.219184 2 N pz
38 -0.962362 1 V dxz 32 -0.838849 1 V dxz
132 0.803438 2 N pz 87 -0.761872 1 V fyyz
89 -0.762155 1 V fzzz 82 -0.718356 1 V fxxz
Vector 111 Occ=0.000000D+00 E= 3.756065D+00
MO Center= 1.2D+00, 6.8D-07, -2.1D-06, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.878166 1 V gxxxy 16 1.755827 1 V py
127 -1.661383 2 N py 123 1.219129 2 N py
37 -0.931467 1 V dxy 31 -0.809221 1 V dxy
131 0.800898 2 N py 86 -0.724539 1 V fyyy
88 -0.724856 1 V fyzz 81 -0.678849 1 V fxxy
Vector 112 Occ=0.000000D+00 E= 4.460407D+00
MO Center= 2.3D-01, -1.7D-06, 5.1D-06, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.727227 1 V s 5 -3.254755 1 V s
95 2.202554 1 V gxxzz 93 2.115010 1 V gxxyy
129 1.702634 2 N s 126 1.509366 2 N px
105 1.356445 1 V gxxxx 51 -1.219659 1 V dyy
53 -1.220416 1 V dzz 6 1.172467 1 V s
Vector 113 Occ=0.000000D+00 E= 4.552006D+00
MO Center= -2.9D-01, 1.0D-06, -3.1D-06, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.239442 1 V fyzz 67 1.189387 1 V fyyz
78 -1.030982 1 V fyzz 66 -0.740267 1 V fyyy
77 -0.552592 1 V fyyz 69 -0.409198 1 V fzzz
88 0.376222 1 V fyzz 76 0.343444 1 V fyyy
87 0.196040 1 V fyyz 79 0.184773 1 V fzzz
Vector 114 Occ=0.000000D+00 E= 4.552009D+00
MO Center= -2.9D-01, 9.8D-07, -3.0D-06, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.230044 1 V fyyz 68 -1.208935 1 V fyzz
77 -1.030763 1 V fyyz 69 -0.749647 1 V fzzz
78 0.553074 1 V fyzz 66 0.389631 1 V fyyy
87 0.371537 1 V fyyz 79 0.343662 1 V fzzz
88 -0.205784 1 V fyzz 76 -0.184289 1 V fyyy
Vector 115 Occ=0.000000D+00 E= 4.561076D+00
MO Center= -2.8D-01, 1.6D-06, -4.8D-06, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.296329 1 V fxyz 74 -1.538021 1 V fxyz
63 -1.228037 1 V fxyy 65 1.227851 1 V fxzz
73 0.572898 1 V fxyy 75 -0.572947 1 V fxzz
84 0.469232 1 V fxyz 94 -0.393385 1 V gxxyz
141 -0.177064 2 N dyz 83 -0.175184 1 V fxyy
Vector 116 Occ=0.000000D+00 E= 4.561600D+00
MO Center= -2.9D-01, 1.7D-06, -5.2D-06, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.457639 1 V fxyz 63 1.658613 1 V fxyy
65 -1.640356 1 V fxzz 74 -1.145854 1 V fxyz
73 -0.767722 1 V fxyy 75 0.770353 1 V fxzz
84 0.352821 1 V fxyz 94 -0.287073 1 V gxxyz
83 0.266265 1 V fxyy 93 -0.261973 1 V gxxyy
Vector 117 Occ=0.000000D+00 E= 4.565636D+00
MO Center= 1.3D+00, 5.8D-06, -1.8D-05, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.287541 1 V s 141 1.141742 2 N dyz
4 -1.133226 1 V s 142 -0.812369 2 N dzz
140 0.752941 2 N dyy 147 -0.631374 2 N dyz
6 -0.588277 1 V s 48 0.564580 1 V dxx
94 0.470432 1 V gxxyz 53 0.447249 1 V dzz
Vector 118 Occ=0.000000D+00 E= 4.566201D+00
MO Center= 1.3D+00, 4.6D-06, -1.4D-05, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.573778 2 N dyz 147 -0.869590 2 N dyz
94 0.652972 1 V gxxyz 140 -0.573999 2 N dyy
142 0.573990 2 N dzz 84 0.451094 1 V fxyz
64 0.384702 1 V fxyz 40 0.334290 1 V dyz
146 0.317164 2 N dyy 148 -0.317166 2 N dzz
Vector 119 Occ=0.000000D+00 E= 4.683848D+00
MO Center= 3.1D-01, -3.9D-06, 1.2D-05, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 3.871672 1 V pz 17 -2.650714 1 V pz
62 -1.820567 1 V fxxz 145 1.439092 2 N dxz
19 -1.263110 1 V py 72 1.203466 1 V fxxz
139 -1.172702 2 N dxz 32 1.102660 1 V dxz
99 -1.089205 1 V gxzzz 97 -1.068797 1 V gxyyz
Vector 120 Occ=0.000000D+00 E= 4.700896D+00
MO Center= 9.8D-02, 1.7D-06, -5.2D-06, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 3.822074 1 V py 16 -2.805285 1 V py
61 -2.016616 1 V fxxy 71 1.366514 1 V fxxy
144 1.304941 2 N dxy 20 1.246956 1 V pz
98 -1.085584 1 V gxyzz 96 -1.058979 1 V gxyyy
91 1.005485 1 V gxxxy 138 -0.938204 2 N dxy
Vector 121 Occ=0.000000D+00 E= 4.773955D+00
MO Center= 8.8D-01, -8.9D-05, 2.7D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -28.353556 1 V s 4 27.956880 1 V s
48 -11.565608 1 V dxx 6 11.239068 1 V s
51 -10.352885 1 V dyy 53 -10.352154 1 V dzz
7 6.819049 1 V s 117 5.921281 1 V gyyzz
110 5.486236 1 V gxxzz 108 5.435478 1 V gxxyy
Vector 122 Occ=0.000000D+00 E= 4.778666D+00
MO Center= 7.1D-01, 8.8D-05, -2.7D-04, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 1.564756 1 V fxxz 139 -1.481141 2 N dxz
17 1.312991 1 V pz 72 -1.171842 1 V fxxz
32 0.984328 1 V dxz 107 -0.912704 1 V gxxxz
38 0.833286 1 V dxz 145 0.751467 2 N dxz
61 -0.510208 1 V fxxy 87 -0.512147 1 V fyyz
Vector 123 Occ=0.000000D+00 E= 4.810000D+00
MO Center= 9.1D-01, -1.0D-05, 3.1D-05, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.619540 2 N dxy 61 -1.305449 1 V fxxy
31 -1.091852 1 V dxy 71 1.007580 1 V fxxy
16 -1.001195 1 V py 106 0.976157 1 V gxxxy
37 -0.915139 1 V dxy 144 -0.911299 2 N dxy
86 0.542577 1 V fyyy 88 0.541013 1 V fyzz
Vector 124 Occ=0.000000D+00 E= 4.861255D+00
MO Center= -2.9D-01, 8.4D-06, -2.6D-05, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -3.350491 1 V gyzzz 101 3.297526 1 V gyyyz
118 1.347696 1 V gyzzz 116 -1.332623 1 V gyyyz
102 -0.244862 1 V gyyzz 94 0.156136 1 V gxxyz
117 0.095619 1 V gyyzz 109 -0.078124 1 V gxxyz
95 -0.063410 1 V gxxzz 93 0.062556 1 V gxxyy
Vector 125 Occ=0.000000D+00 E= 4.861275D+00
MO Center= -2.9D-01, 8.6D-06, -2.6D-05, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 4.938257 1 V gyyzz 117 -2.050610 1 V gyyzz
104 -0.868286 1 V gzzzz 100 -0.841096 1 V gyyyy
5 0.352727 1 V s 119 0.318645 1 V gzzzz
115 0.310914 1 V gyyyy 3 0.187454 1 V s
103 -0.183841 1 V gyzzz 101 0.141868 1 V gyyyz
Vector 126 Occ=0.000000D+00 E= 4.863752D+00
MO Center= -2.8D-01, -8.2D-06, 2.5D-05, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 5.872288 1 V gxyzz 97 3.903902 1 V gxyyz
113 -2.364781 1 V gxyzz 96 -1.941560 1 V gxyyy
112 -1.559746 1 V gxyyz 99 -1.345116 1 V gxzzz
111 0.777017 1 V gxyyy 114 0.550780 1 V gxzzz
20 -0.080415 1 V pz 17 0.070532 1 V pz
Vector 127 Occ=0.000000D+00 E= 4.863757D+00
MO Center= -2.8D-01, -8.3D-06, 2.5D-05, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.849027 1 V gxyyz 98 -3.967884 1 V gxyzz
112 -2.347941 1 V gxyyz 99 -1.964814 1 V gxzzz
113 1.606219 1 V gxyzz 96 1.281124 1 V gxyyy
114 0.793909 1 V gxzzz 111 -0.504346 1 V gxyyy
19 -0.084646 1 V py 16 0.071706 1 V py
Vector 128 Occ=0.000000D+00 E= 4.909876D+00
MO Center= -2.5D-01, 4.4D-06, -1.4D-05, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 6.102728 1 V gxxyz 109 -2.790944 1 V gxxyz
93 -2.238227 1 V gxxyy 95 2.240866 1 V gxxzz
101 -1.035239 1 V gyyyz 108 1.024733 1 V gxxyy
110 -1.023691 1 V gxxzz 103 -0.981460 1 V gyzzz
116 0.531808 1 V gyyyz 118 0.510207 1 V gyzzz
Vector 129 Occ=0.000000D+00 E= 4.910272D+00
MO Center= -2.5D-01, 3.7D-06, -1.1D-05, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.477495 1 V gxxyz 95 -3.169128 1 V gxxzz
93 2.931203 1 V gxxyy 109 -2.047628 1 V gxxyz
108 -1.485754 1 V gxxyy 110 1.304025 1 V gxxzz
101 -0.824221 1 V gyyyz 4 -0.745408 1 V s
5 0.693236 1 V s 103 -0.655288 1 V gyzzz
Vector 130 Occ=0.000000D+00 E= 4.996880D+00
MO Center= -1.5D-01, 8.1D-07, -2.5D-06, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 3.437956 1 V pz 92 -3.430537 1 V gxxxz
17 -2.779339 1 V pz 97 2.368632 1 V gxyyz
99 2.282262 1 V gxzzz 107 1.921579 1 V gxxxz
112 -1.902876 1 V gxyyz 114 -1.868526 1 V gxzzz
38 1.273415 1 V dxz 32 1.242596 1 V dxz
Vector 131 Occ=0.000000D+00 E= 5.006113D+00
MO Center= -1.2D-01, -2.1D-06, 6.3D-06, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 3.496176 1 V py 91 -3.411744 1 V gxxxy
16 -2.786535 1 V py 96 2.297211 1 V gxyyy
98 2.210744 1 V gxyzz 106 1.891435 1 V gxxxy
111 -1.893794 1 V gxyyy 113 -1.859407 1 V gxyzz
37 1.312338 1 V dxy 31 1.290217 1 V dxy
Vector 132 Occ=0.000000D+00 E= 5.064502D+00
MO Center= -8.3D-02, -3.2D-06, 1.0D-05, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 6.403193 2 N s 18 -5.036056 1 V px
30 -4.017626 1 V dxx 36 -3.954174 1 V dxx
108 3.834845 1 V gxxyy 110 3.797815 1 V gxxzz
129 2.961842 2 N s 48 -2.757646 1 V dxx
15 -2.241487 1 V px 5 -2.188270 1 V s
Vector 133 Occ=0.000000D+00 E= 5.231740D+00
MO Center= 2.6D-01, 1.8D-06, -5.6D-06, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 44.734433 1 V s 5 -37.732875 1 V s
51 -15.329433 1 V dyy 53 -15.328934 1 V dzz
48 -13.214959 1 V dxx 7 10.217496 1 V s
18 9.607290 1 V px 6 9.346424 1 V s
117 8.524080 1 V gyyzz 108 7.885424 1 V gxxyy
Vector 134 Occ=0.000000D+00 E= 5.772327D+00
MO Center= 5.5D-01, -3.1D-06, 9.4D-06, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 13.599913 1 V s 5 -12.425105 1 V s
129 -5.676209 2 N s 6 4.798737 1 V s
51 -4.405982 1 V dyy 53 -4.405718 1 V dzz
48 -4.217885 1 V dxx 117 3.526309 1 V gyyzz
70 -3.483320 1 V fxxx 36 3.330300 1 V dxx
Vector 135 Occ=0.000000D+00 E= 8.667207D+00
MO Center= -2.9D-01, 1.2D-06, -3.7D-06, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 21.012261 1 V pz 20 -12.207376 1 V pz
14 7.599303 1 V pz 16 -6.850077 1 V py
72 -4.275023 1 V fxxz 77 -4.263560 1 V fyyz
79 -4.263843 1 V fzzz 19 3.979654 1 V py
82 -3.297753 1 V fxxz 87 -3.302192 1 V fyyz
Vector 136 Occ=0.000000D+00 E= 8.675463D+00
MO Center= -2.9D-01, 3.3D-08, -1.0D-07, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 21.015594 1 V py 19 -12.212129 1 V py
13 7.599051 1 V py 17 6.851144 1 V pz
71 -4.275048 1 V fxxy 76 -4.263639 1 V fyyy
78 -4.263945 1 V fyzz 20 -3.981186 1 V pz
81 -3.296830 1 V fxxy 86 -3.301304 1 V fyyy
Vector 137 Occ=0.000000D+00 E= 8.698365D+00
MO Center= -2.6D-01, -1.3D-06, 3.8D-06, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 7.646272 1 V px 70 -4.699013 1 V fxxx
73 -4.673466 1 V fxyy 75 -4.673894 1 V fxzz
18 3.671987 1 V px 15 3.158054 1 V px
21 2.981917 1 V px 60 -2.792731 1 V fxxx
63 -2.790337 1 V fxyy 65 -2.789057 1 V fxzz
Vector 138 Occ=0.000000D+00 E= 1.001101D+01
MO Center= -2.9D-01, 5.7D-07, -1.8D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 13.445773 1 V dyz 94 -9.022775 1 V gxxyz
101 -9.026745 1 V gyyyz 103 -9.026512 1 V gyzzz
46 -8.951283 1 V dyz 109 -6.642997 1 V gxxyz
116 -6.629467 1 V gyyyz 118 -6.629643 1 V gyzzz
33 -4.157544 1 V dyy 35 4.146867 1 V dzz
Vector 139 Occ=0.000000D+00 E= 1.001138D+01
MO Center= -2.9D-01, 5.8D-07, -1.8D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 8.304182 1 V dyz 35 -6.791807 1 V dzz
33 6.653711 1 V dyy 94 -5.572518 1 V gxxyz
101 -5.575169 1 V gyyyz 103 -5.574602 1 V gyzzz
46 -5.528350 1 V dyz 104 4.543200 1 V gzzzz
93 -4.513322 1 V gxxyy 47 4.487132 1 V dzz
Vector 140 Occ=0.000000D+00 E= 1.004381D+01
MO Center= -3.0D-01, -8.0D-07, 2.4D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 15.269622 1 V dxz 92 -10.116802 1 V gxxxz
97 -10.145743 1 V gxyyz 99 -10.145341 1 V gxzzz
44 -9.980510 1 V dxz 107 -7.752407 1 V gxxxz
112 -7.530494 1 V gxyyz 114 -7.530808 1 V gxzzz
31 -4.980137 1 V dxy 91 3.299562 1 V gxxxy
Vector 141 Occ=0.000000D+00 E= 1.005161D+01
MO Center= -3.0D-01, -6.5D-07, 2.0D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 15.267798 1 V dxy 91 -10.116597 1 V gxxxy
96 -10.145425 1 V gxyyy 98 -10.144940 1 V gxyzz
43 -9.980640 1 V dxy 106 -7.749514 1 V gxxxy
111 -7.529247 1 V gxyyy 113 -7.529599 1 V gxyzz
32 4.979540 1 V dxz 92 -3.299493 1 V gxxxz
Vector 142 Occ=0.000000D+00 E= 1.051168D+01
MO Center= -2.9D-01, -1.5D-07, 4.6D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 11.232866 1 V dxx 102 7.315721 1 V gyyzz
42 -6.544814 1 V dxx 90 -5.963133 1 V gxxxx
33 -5.773459 1 V dyy 35 -5.691304 1 V dzz
117 5.432347 1 V gyyzz 129 -5.133048 2 N s
105 -4.651490 1 V gxxxx 4 4.011492 1 V s
Vector 143 Occ=0.000000D+00 E= 1.189207D+01
MO Center= -3.0D-01, -1.1D-07, 3.4D-07, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 26.659726 1 V s 5 -21.766734 1 V s
4 20.589473 1 V s 30 16.961272 1 V dxx
33 14.757585 1 V dyy 35 14.731448 1 V dzz
36 11.164408 1 V dxx 39 9.526698 1 V dyy
41 9.524154 1 V dzz 93 -8.571883 1 V gxxyy
Vector 144 Occ=0.000000D+00 E= 1.256657D+01
MO Center= 1.4D+00, -1.1D-09, 3.2D-09, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 8.156672 2 N s 125 6.928225 2 N s
140 -3.224955 2 N dyy 137 -3.207478 2 N dxx
142 -3.223074 2 N dzz 146 -2.598911 2 N dyy
148 -2.599884 2 N dzz 143 -2.336823 2 N dxx
4 -1.896710 1 V s 121 -1.854492 2 N s
Vector 145 Occ=0.000000D+00 E= 5.013874D+01
MO Center= 1.3D+00, 1.6D-09, -5.0D-09, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 9.966345 1 V s 129 8.938229 2 N s
33 5.906766 1 V dyy 35 5.906817 1 V dzz
4 5.698346 1 V s 125 5.226542 2 N s
3 -5.150792 1 V s 2 -4.860705 1 V s
121 -4.331214 2 N s 30 3.811021 1 V dxx
Vector 146 Occ=0.000000D+00 E= 5.079314D+01
MO Center= -2.2D-01, -1.2D-09, 3.8D-09, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 43.827636 1 V s 4 41.665850 1 V s
30 29.573151 1 V dxx 33 28.009959 1 V dyy
35 28.010118 1 V dzz 2 -21.697601 1 V s
3 -21.567278 1 V s 5 -15.111356 1 V s
93 -10.732767 1 V gxxyy 95 -10.732871 1 V gxxzz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.971316D+02
MO Center= -2.9D-01, 2.3D-11, -7.1D-11, r^2= 1.7D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.981027 1 V s 2 -0.201304 1 V s
Vector 2 Occ=1.000000D+00 E=-2.244812D+01
MO Center= -2.9D-01, -2.1D-08, 6.6D-08, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.956758 1 V s 1 0.212432 1 V s
4 -0.143089 1 V s 5 0.137024 1 V s
6 -0.111159 1 V s 30 -0.041351 1 V dxx
36 -0.040402 1 V dxx 3 -0.040187 1 V s
39 -0.032630 1 V dyy 41 -0.032764 1 V dzz
Vector 3 Occ=1.000000D+00 E=-1.897578D+01
MO Center= -2.9D-01, -5.3D-09, 1.6D-08, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.000606 1 V px
Vector 4 Occ=1.000000D+00 E=-1.894682D+01
MO Center= -2.9D-01, 2.4D-08, -7.5D-08, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.951097 1 V pz 10 -0.310102 1 V py
Vector 5 Occ=1.000000D+00 E=-1.894457D+01
MO Center= -2.9D-01, -2.3D-09, 7.1D-09, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.951079 1 V py 11 0.310096 1 V pz
Vector 6 Occ=1.000000D+00 E=-1.458700D+01
MO Center= 1.4D+00, -4.5D-08, 1.4D-07, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.559153 2 N s 121 0.458288 2 N s
129 0.055010 2 N s
Vector 7 Occ=1.000000D+00 E=-2.812156D+00
MO Center= -2.8D-01, 6.9D-07, -2.1D-06, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.700443 1 V s 4 -0.272508 1 V s
30 0.199223 1 V dxx 6 -0.152152 1 V s
35 0.151747 1 V dzz 33 0.149079 1 V dyy
5 -0.110075 1 V s 36 0.061618 1 V dxx
39 0.056978 1 V dyy 41 0.056965 1 V dzz
Vector 8 Occ=1.000000D+00 E=-1.896647D+00
MO Center= -2.7D-01, 7.4D-07, -2.3D-06, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.009245 1 V px 18 0.040438 1 V px
125 0.039678 2 N s
Vector 9 Occ=1.000000D+00 E=-1.818177D+00
MO Center= -2.9D-01, -7.2D-07, 2.2D-06, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.957194 1 V pz 13 -0.312018 1 V py
17 -0.167982 1 V pz 20 0.141302 1 V pz
16 0.054760 1 V py 19 -0.046063 1 V py
Vector 10 Occ=1.000000D+00 E=-1.816407D+00
MO Center= -2.9D-01, 1.5D-07, -4.6D-07, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.957937 1 V py 14 0.312260 1 V pz
16 -0.158665 1 V py 19 0.134209 1 V py
17 -0.051718 1 V pz 20 0.043746 1 V pz
Vector 11 Occ=1.000000D+00 E=-9.275602D-01
MO Center= 1.2D+00, -1.1D-06, 3.2D-06, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.592130 2 N s 129 0.316230 2 N s
121 -0.194728 2 N s 12 -0.172081 1 V px
30 0.149391 1 V dxx 120 -0.126472 2 N s
3 -0.095088 1 V s 35 -0.078944 1 V dzz
33 -0.074136 1 V dyy 5 0.054267 1 V s
Vector 12 Occ=1.000000D+00 E=-5.267754D-01
MO Center= 1.1D+00, 1.4D-04, -4.2D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.496643 1 V dxx 126 -0.369817 2 N px
122 -0.264376 2 N px 129 -0.258665 2 N s
130 -0.227388 2 N px 35 -0.217509 1 V dzz
33 -0.208712 1 V dyy 133 -0.169558 2 N s
125 -0.129586 2 N s 3 -0.084768 1 V s
Vector 13 Occ=1.000000D+00 E=-5.228877D-01
MO Center= 9.9D-01, -7.0D-07, 2.7D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.644345 1 V dxy 127 0.353171 2 N py
131 0.297722 2 N py 123 0.240850 2 N py
32 0.210093 1 V dxz 128 0.115153 2 N pz
132 0.097074 2 N pz 19 0.086590 1 V py
124 0.078530 2 N pz 106 0.076333 1 V gxxxy
Vector 14 Occ=0.000000D+00 E=-4.135646D-01
MO Center= 8.2D-01, -1.6D-04, 5.0D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.820725 1 V dxz 128 0.301880 2 N pz
132 0.278484 2 N pz 31 -0.267599 1 V dxy
124 0.205996 2 N pz 127 -0.098430 2 N py
50 0.090976 1 V dxz 131 -0.090801 2 N py
107 0.073332 1 V gxxxz 123 -0.067166 2 N py
Vector 15 Occ=0.000000D+00 E=-3.273012D-01
MO Center= -5.3D-01, -5.9D-05, 1.8D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.613993 1 V s 30 -0.308535 1 V dxx
35 0.293117 1 V dzz 33 0.290366 1 V dyy
3 -0.134551 1 V s 15 -0.122739 1 V px
7 0.093392 1 V s 5 -0.085768 1 V s
6 -0.079060 1 V s 129 -0.071615 2 N s
Vector 16 Occ=0.000000D+00 E=-2.783919D-01
MO Center= -2.6D-01, -1.9D-04, 5.8D-04, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.356058 1 V dxy 32 0.442085 1 V dxz
131 -0.188762 2 N py 49 0.176842 1 V dxy
127 -0.172239 2 N py 16 -0.163219 1 V py
19 -0.123287 1 V py 123 -0.116555 2 N py
37 0.089671 1 V dxy 135 -0.088182 2 N py
Vector 17 Occ=0.000000D+00 E=-2.738244D-01
MO Center= -2.9D-01, -1.0D-04, 3.2D-04, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.971314 1 V dyz 35 -0.670880 1 V dzz
33 0.659082 1 V dyy 52 0.147581 1 V dyz
40 0.106977 1 V dyz 53 -0.104171 1 V dzz
51 0.097890 1 V dyy 41 -0.073436 1 V dzz
39 0.073057 1 V dyy 46 0.055595 1 V dyz
Vector 18 Occ=0.000000D+00 E=-2.736267D-01
MO Center= -2.9D-01, 2.0D-04, -6.0D-04, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.330166 1 V dyz 33 -0.485719 1 V dyy
35 0.485766 1 V dzz 52 0.205444 1 V dyz
40 0.148009 1 V dyz 46 0.076526 1 V dyz
51 -0.075016 1 V dyy 53 0.075021 1 V dzz
39 -0.054052 1 V dyy 41 0.054058 1 V dzz
Vector 19 Occ=0.000000D+00 E=-2.624273D-01
MO Center= -2.3D-01, 1.9D-03, -6.0D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.206215 1 V dxz 31 -0.393255 1 V dxy
17 -0.263947 1 V pz 132 -0.195586 2 N pz
50 0.177818 1 V dxz 128 -0.172241 2 N pz
124 -0.116511 2 N pz 20 -0.109130 1 V pz
136 -0.101447 2 N pz 16 0.086269 1 V py
Vector 20 Occ=0.000000D+00 E=-2.586483D-01
MO Center= -8.0D-01, -1.7D-03, 5.2D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.625636 1 V dxx 18 -0.289645 1 V px
33 -0.278792 1 V dyy 15 -0.252175 1 V px
35 -0.242712 1 V dzz 130 0.195765 2 N px
126 0.179366 2 N px 7 0.137633 1 V s
122 0.129391 2 N px 4 0.120785 1 V s
Vector 21 Occ=0.000000D+00 E=-1.658012D-01
MO Center= -3.5D-01, -3.7D-05, 1.1D-04, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.701386 1 V py 19 -0.959711 1 V py
31 0.598623 1 V dxy 17 0.553796 1 V pz
25 0.444850 1 V py 20 -0.312182 1 V pz
131 -0.229003 2 N py 32 0.195162 1 V dxz
127 -0.171545 2 N py 135 -0.165947 2 N py
Vector 22 Occ=0.000000D+00 E=-1.541972D-01
MO Center= -2.9D-01, -1.2D-04, 3.5D-04, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.674144 1 V pz 20 -0.989481 1 V pz
32 0.705794 1 V dxz 16 -0.546652 1 V py
26 0.460470 1 V pz 19 0.323301 1 V py
132 -0.265822 2 N pz 31 -0.230022 1 V dxy
136 -0.209104 2 N pz 128 -0.194420 2 N pz
Vector 23 Occ=0.000000D+00 E=-1.151259D-01
MO Center= 1.2D+00, 4.9D-05, -3.3D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.586118 1 V px 7 0.564985 1 V s
8 0.382532 1 V s 129 -0.365012 2 N s
30 0.304704 1 V dxx 33 -0.206423 1 V dyy
35 -0.192798 1 V dzz 133 -0.191869 2 N s
27 0.166202 1 V px 125 -0.136639 2 N s
Vector 24 Occ=0.000000D+00 E=-9.473304D-02
MO Center= -3.0D+00, -2.0D-04, 5.7D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.158320 1 V s 27 -0.453550 1 V px
4 -0.401090 1 V s 24 -0.311656 1 V px
18 0.241060 1 V px 15 0.227529 1 V px
30 -0.186923 1 V dxx 133 -0.186096 2 N s
7 0.175414 1 V s 129 -0.156964 2 N s
Vector 25 Occ=0.000000D+00 E=-7.277144D-02
MO Center= 1.2D+00, -3.6D-04, 2.2D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.133311 1 V dxy 49 0.490548 1 V dxy
28 0.480644 1 V py 56 0.369581 1 V dxz
19 -0.292788 1 V py 31 -0.247402 1 V dxy
50 0.159883 1 V dxz 29 0.155587 1 V pz
81 -0.125921 1 V fxxy 16 0.110467 1 V py
Vector 26 Occ=0.000000D+00 E=-7.079549D-02
MO Center= -2.8D-01, -8.7D-02, -3.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.161362 1 V dyz 57 -0.417670 1 V dyy
59 0.418718 1 V dzz 52 0.343232 1 V dyz
34 -0.312669 1 V dyz 51 -0.123484 1 V dyy
53 0.123732 1 V dzz 33 0.112570 1 V dyy
35 -0.112578 1 V dzz 56 -0.043880 1 V dxz
Vector 27 Occ=0.000000D+00 E=-7.074616D-02
MO Center= 1.3D+00, 8.9D-02, 2.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.048271 1 V dxz 29 0.593632 1 V pz
50 0.431957 1 V dxz 55 -0.340022 1 V dxy
32 -0.231167 1 V dxz 28 -0.194379 1 V py
20 -0.176784 1 V pz 49 -0.140187 1 V dxy
82 -0.117782 1 V fxxz 31 0.075180 1 V dxy
Vector 28 Occ=0.000000D+00 E=-6.927242D-02
MO Center= -2.8D-01, -1.7D-03, 4.7D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.841010 1 V dyz 57 0.640297 1 V dyy
59 -0.527623 1 V dzz 52 0.238456 1 V dyz
34 -0.215719 1 V dyz 51 0.182247 1 V dyy
35 0.152578 1 V dzz 53 -0.148947 1 V dzz
33 -0.146955 1 V dyy 8 -0.115307 1 V s
Vector 29 Occ=0.000000D+00 E=-6.489901D-02
MO Center= -1.9D+00, -3.0D-04, 1.3D-04, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.812680 1 V py 19 -1.166655 1 V py
28 -0.985253 1 V py 55 0.857885 1 V dxy
17 0.604921 1 V pz 20 -0.389871 1 V pz
25 0.357081 1 V py 29 -0.326608 1 V pz
49 0.314470 1 V dxy 56 0.283845 1 V dxz
Vector 30 Occ=0.000000D+00 E=-6.300371D-02
MO Center= -2.0D+00, 1.9D-03, -5.4D-03, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.683606 1 V pz 20 -1.078090 1 V pz
56 1.011651 1 V dxz 29 -0.936658 1 V pz
16 -0.553289 1 V py 26 0.432428 1 V pz
50 0.369466 1 V dxz 19 0.353651 1 V py
55 -0.335086 1 V dxy 136 -0.334821 2 N pz
Vector 31 Occ=0.000000D+00 E=-6.191155D-02
MO Center= 8.7D-01, -1.7D-03, 5.2D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.847011 1 V dxx 59 -0.610104 1 V dzz
57 -0.544067 1 V dyy 8 0.504734 1 V s
133 -0.297759 2 N s 27 0.277925 1 V px
48 0.258332 1 V dxx 24 0.212500 1 V px
129 -0.198889 2 N s 134 -0.195783 2 N px
Vector 32 Occ=0.000000D+00 E=-4.152536D-02
MO Center= 1.9D+00, 1.5D-04, -2.2D-04, r^2= 4.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 6.745426 1 V s 54 -2.153058 1 V dxx
7 -2.025310 1 V s 59 -1.647821 1 V dzz
57 -1.634683 1 V dyy 24 -0.833875 1 V px
27 0.810496 1 V px 51 -0.688147 1 V dyy
53 -0.673381 1 V dzz 48 -0.615740 1 V dxx
Vector 33 Occ=0.000000D+00 E=-3.142148D-02
MO Center= -3.5D+00, -9.6D-05, 3.0D-04, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 6.697964 1 V s 57 -2.330481 1 V dyy
59 -2.330471 1 V dzz 133 -2.308489 2 N s
24 2.209603 1 V px 54 -2.016907 1 V dxx
27 -1.413944 1 V px 4 1.286323 1 V s
53 -0.805502 1 V dzz 51 -0.795380 1 V dyy
Vector 34 Occ=0.000000D+00 E= 7.277793D-03
MO Center= 9.2D-02, 7.2D-05, 5.8D-06, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 23.111708 1 V py 19 -18.111106 1 V py
17 7.440059 1 V pz 20 -5.830308 1 V pz
25 -3.038894 1 V py 86 -1.922840 1 V fyyy
88 -1.922888 1 V fyzz 81 -1.871020 1 V fxxy
28 1.510849 1 V py 22 -1.144417 1 V py
Vector 35 Occ=0.000000D+00 E= 7.922152D-03
MO Center= 7.3D-02, -8.0D-05, -3.9D-05, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 23.598779 1 V pz 20 -18.501502 1 V pz
16 -7.601390 1 V py 19 5.959476 1 V py
26 -3.050456 1 V pz 87 -1.963981 1 V fyyz
89 -1.960954 1 V fzzz 82 -1.924310 1 V fxxz
29 1.512546 1 V pz 23 -1.168649 1 V pz
Vector 36 Occ=0.000000D+00 E= 3.402926D-02
MO Center= -2.7D-01, 7.4D-05, 8.1D-05, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.955061 1 V dyz 58 -1.402310 1 V dyz
34 -1.091411 1 V dyz 51 -0.719056 1 V dyy
53 0.719552 1 V dzz 40 -0.641260 1 V dyz
57 0.519746 1 V dyy 59 -0.512018 1 V dzz
33 0.402984 1 V dyy 35 -0.400278 1 V dzz
Vector 37 Occ=0.000000D+00 E= 3.500994D-02
MO Center= 1.4D-01, 3.4D-05, -6.8D-05, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 4.876670 1 V s 57 -2.724299 1 V dyy
7 1.782896 1 V s 59 -1.751292 1 V dzz
54 -1.664489 1 V dxx 48 -1.508123 1 V dxx
24 -1.310410 1 V px 33 -1.166504 1 V dyy
52 1.009047 1 V dyz 53 -0.950572 1 V dzz
Vector 38 Occ=0.000000D+00 E= 3.565154D-02
MO Center= 3.0D-03, -4.2D-05, -1.0D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.617837 1 V s 59 -1.707740 1 V dzz
48 -1.675135 1 V dxx 24 -1.602251 1 V px
133 1.493531 2 N s 52 -0.986152 1 V dyz
53 0.955452 1 V dzz 35 -0.906301 1 V dzz
57 -0.743711 1 V dyy 58 0.707138 1 V dyz
Vector 39 Occ=0.000000D+00 E= 3.675354D-02
MO Center= -3.7D-01, 6.2D-05, 4.4D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 9.504569 1 V py 19 -7.577396 1 V py
17 3.099574 1 V pz 49 3.027406 1 V dxy
20 -2.471143 1 V pz 55 -1.302606 1 V dxy
31 -1.213945 1 V dxy 50 0.987061 1 V dxz
135 -0.985243 2 N py 81 -0.915157 1 V fxxy
Vector 40 Occ=0.000000D+00 E= 3.847224D-02
MO Center= -2.9D-01, 2.7D-04, -7.8D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 8.728077 1 V pz 20 -6.954575 1 V pz
50 3.157849 1 V dxz 16 -2.845313 1 V py
19 2.267103 1 V py 32 -1.275380 1 V dxz
56 -1.222069 1 V dxz 136 -1.183974 2 N pz
49 -1.029665 1 V dxy 38 -0.915557 1 V dxz
Vector 41 Occ=0.000000D+00 E= 3.947978D-02
MO Center= 2.8D-02, -3.3D-04, 8.6D-04, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 8.250915 1 V s 7 6.106207 1 V s
59 -3.880572 1 V dzz 54 -3.698355 1 V dxx
57 -3.610397 1 V dyy 133 -3.260859 2 N s
129 -2.854658 2 N s 51 -2.237502 1 V dyy
53 -1.853448 1 V dzz 18 1.429145 1 V px
Vector 42 Occ=0.000000D+00 E= 5.889857D-02
MO Center= 1.1D+00, -3.0D-05, -6.7D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.444615 1 V py 19 -2.961422 1 V py
135 -2.951533 2 N py 25 1.886094 1 V py
49 1.629158 1 V dxy 17 1.120401 1 V pz
55 1.090051 1 V dxy 20 -0.963373 1 V pz
136 -0.960262 2 N pz 26 0.613783 1 V pz
Vector 43 Occ=0.000000D+00 E= 6.174956D-02
MO Center= 9.7D-01, 1.5D-03, -4.3D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 6.838584 1 V s 7 5.107036 1 V s
54 -4.073940 1 V dxx 133 -3.585235 2 N s
4 3.258607 1 V s 134 3.272982 2 N px
57 -2.903238 1 V dyy 59 -2.902653 1 V dzz
51 -2.282441 1 V dyy 53 -2.288075 1 V dzz
Vector 44 Occ=0.000000D+00 E= 6.444066D-02
MO Center= 1.1D+00, -1.4D-03, 4.3D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.885269 2 N pz 17 -2.454985 1 V pz
20 2.173212 1 V pz 26 -1.902014 1 V pz
50 -1.405291 1 V dxz 56 -1.159115 1 V dxz
135 -0.938651 2 N py 16 0.798923 1 V py
19 -0.707092 1 V py 25 0.618639 1 V py
Vector 45 Occ=0.000000D+00 E= 9.617237D-02
MO Center= 1.6D-01, 3.3D-05, -1.4D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 9.090943 2 N s 7 -6.462778 1 V s
24 -4.042018 1 V px 8 -3.098078 1 V s
129 -2.478212 2 N s 57 2.172858 1 V dyy
59 2.173446 1 V dzz 4 -1.644913 1 V s
18 -1.238542 1 V px 134 -1.203045 2 N px
Vector 46 Occ=0.000000D+00 E= 1.787880D-01
MO Center= -2.7D-01, -1.4D-06, 3.0D-06, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.123253 1 V fxyz 83 -1.128558 1 V fxyy
85 1.128667 1 V fxzz 74 -0.072517 1 V fxyz
147 0.057042 2 N dyz 34 0.055814 1 V dyz
52 -0.052621 1 V dyz 40 0.047642 1 V dyz
64 0.047458 1 V fxyz 116 -0.035106 1 V gyyyz
Vector 47 Occ=0.000000D+00 E= 1.805132D-01
MO Center= -2.6D-01, -1.8D-05, 5.5D-05, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.256657 1 V fxyz 83 1.602730 1 V fxyy
85 -1.519697 1 V fxzz 7 -0.223482 1 V s
129 0.139643 2 N s 8 -0.122462 1 V s
53 0.094767 1 V dzz 57 0.075427 1 V dyy
54 0.066909 1 V dxx 51 0.062630 1 V dyy
Vector 48 Occ=0.000000D+00 E= 2.053900D-01
MO Center= -2.9D-01, 1.2D-05, -4.4D-05, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 1.942380 1 V fyyz 88 -1.410605 1 V fyzz
89 -0.642998 1 V fzzz 86 0.478873 1 V fyyy
16 -0.091493 1 V py 19 0.079103 1 V py
77 -0.052710 1 V fyyz 17 -0.042222 1 V pz
78 0.037923 1 V fyzz 20 0.035997 1 V pz
Vector 49 Occ=0.000000D+00 E= 2.065756D-01
MO Center= -2.9D-01, 3.8D-06, -7.2D-06, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.635494 1 V pz 20 -2.213730 1 V pz
88 2.012475 1 V fyzz 87 1.184928 1 V fyyz
16 -0.856288 1 V py 19 0.719152 1 V py
89 -0.702956 1 V fzzz 86 -0.570685 1 V fyyy
82 -0.202508 1 V fxxz 23 -0.130229 1 V pz
Vector 50 Occ=0.000000D+00 E= 2.307570D-01
MO Center= -9.3D-01, -3.4D-04, 1.2D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 22.296738 1 V s 8 10.130127 1 V s
51 -8.531770 1 V dyy 53 -8.541388 1 V dzz
48 -6.426880 1 V dxx 54 -5.984216 1 V dxx
57 -6.000384 1 V dyy 59 -5.996383 1 V dzz
129 -5.877706 2 N s 4 5.190766 1 V s
Vector 51 Occ=0.000000D+00 E= 2.342155D-01
MO Center= -3.5D-01, -4.5D-05, -8.0D-06, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 86.308881 1 V py 19 -71.994571 1 V py
17 27.755719 1 V pz 20 -23.152710 1 V pz
81 -7.992230 1 V fxxy 86 -7.711281 1 V fyyy
88 -7.713472 1 V fyzz 22 -4.315195 1 V py
25 -3.759238 1 V py 13 3.020049 1 V py
Vector 52 Occ=0.000000D+00 E= 2.349982D-01
MO Center= -3.4D-01, 3.7D-04, -1.2D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 86.459157 1 V pz 20 -72.102885 1 V pz
16 -27.806831 1 V py 19 23.189326 1 V py
82 -7.964094 1 V fxxz 87 -7.781850 1 V fyyz
89 -7.721843 1 V fzzz 23 -4.323242 1 V pz
26 -3.743903 1 V pz 14 3.030249 1 V pz
Vector 53 Occ=0.000000D+00 E= 2.592690D-01
MO Center= 4.2D-01, -5.3D-06, 1.3D-05, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 8.762393 2 N s 129 -5.921839 2 N s
4 -4.945457 1 V s 85 -3.870786 1 V fxzz
83 -3.843915 1 V fxyy 134 -3.768918 2 N px
15 2.450428 1 V px 5 2.274947 1 V s
36 2.182191 1 V dxx 24 -1.861559 1 V px
Vector 54 Occ=0.000000D+00 E= 3.120018D-01
MO Center= -2.4D-01, 8.4D-06, -2.5D-05, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.063522 1 V py 19 -11.226261 1 V py
17 4.570022 1 V pz 20 -3.647983 1 V pz
49 2.964667 1 V dxy 81 2.800740 1 V fxxy
86 -1.847431 1 V fyyy 88 -1.842406 1 V fyzz
135 -1.695041 2 N py 131 -1.049683 2 N py
Vector 55 Occ=0.000000D+00 E= 3.133021D-01
MO Center= -2.5D-01, 3.1D-05, -9.7D-05, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 12.857683 1 V pz 20 -10.227954 1 V pz
16 -4.183206 1 V py 19 3.327701 1 V py
50 2.973172 1 V dxz 82 2.922055 1 V fxxz
87 -1.738489 1 V fyyz 89 -1.725669 1 V fzzz
136 -1.662664 2 N pz 132 -1.076118 2 N pz
Vector 56 Occ=0.000000D+00 E= 3.323417D-01
MO Center= -9.0D-01, -4.0D-06, 1.6D-05, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 9.517897 2 N s 4 -7.541446 1 V s
5 3.639517 1 V s 48 -3.144938 1 V dxx
24 -2.951277 1 V px 18 -2.793339 1 V px
35 -2.344858 1 V dzz 33 -2.323579 1 V dyy
80 -2.168892 1 V fxxx 36 1.948675 1 V dxx
Vector 57 Occ=0.000000D+00 E= 3.908541D-01
MO Center= -2.8D-01, 7.0D-06, -1.7D-05, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 5.885362 1 V dyz 34 4.580368 1 V dyz
116 -2.494194 1 V gyyyz 118 -2.493248 1 V gyzzz
109 -2.416563 1 V gxxyz 39 -2.176890 1 V dyy
41 2.177235 1 V dzz 52 -2.115559 1 V dyz
33 -1.694249 1 V dyy 35 1.694415 1 V dzz
Vector 58 Occ=0.000000D+00 E= 3.918617D-01
MO Center= -2.8D-01, 2.4D-07, -1.5D-06, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.348960 1 V dyz 34 3.384234 1 V dyz
41 -2.952168 1 V dzz 39 2.926201 1 V dyy
33 2.284768 1 V dyy 35 -2.289613 1 V dzz
116 -1.841649 1 V gyyyz 118 -1.839956 1 V gyzzz
109 -1.785700 1 V gxxyz 52 -1.565886 1 V dyz
Vector 59 Occ=0.000000D+00 E= 4.092189D-01
MO Center= -2.3D-01, 4.4D-06, -1.3D-05, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 7.617125 1 V dxy 16 -6.353604 1 V py
31 6.058031 1 V dxy 19 5.611344 1 V py
106 -3.129599 1 V gxxxy 111 -3.142808 1 V gxyyy
113 -3.143702 1 V gxyzz 38 2.482019 1 V dxz
49 -2.413524 1 V dxy 17 -2.069824 1 V pz
Vector 60 Occ=0.000000D+00 E= 4.124794D-01
MO Center= -2.2D-01, -4.0D-06, 1.4D-05, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 7.651270 1 V dxz 17 -6.320089 1 V pz
32 6.091271 1 V dxz 20 5.616851 1 V pz
112 -3.153307 1 V gxyyz 114 -3.157665 1 V gxzzz
107 -3.136806 1 V gxxxz 37 -2.493212 1 V dxy
50 -2.383642 1 V dxz 16 2.059811 1 V py
Vector 61 Occ=0.000000D+00 E= 5.079311D-01
MO Center= 1.3D+00, -4.1D-06, 1.4D-05, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 10.493924 1 V s 5 -6.000119 1 V s
7 5.446050 1 V s 133 -5.325242 2 N s
80 4.609057 1 V fxxx 51 -4.214056 1 V dyy
53 -4.234302 1 V dzz 48 -3.639101 1 V dxx
15 -3.470784 1 V px 85 2.942429 1 V fxzz
Vector 62 Occ=0.000000D+00 E= 5.701623D-01
MO Center= 1.2D+00, 5.6D-06, -1.7D-05, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 8.127277 2 N s 133 -6.652446 2 N s
125 -3.517473 2 N s 18 3.112735 1 V px
83 -2.173337 1 V fxyy 85 -2.177713 1 V fxzz
143 -1.869707 2 N dxx 36 1.842475 1 V dxx
24 1.813547 1 V px 30 1.726469 1 V dxx
Vector 63 Occ=0.000000D+00 E= 6.086689D-01
MO Center= -1.1D+00, 3.5D-07, 2.8D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.750985 1 V s 4 15.153446 1 V s
48 -13.098597 1 V dxx 51 -12.523798 1 V dyy
53 -12.528970 1 V dzz 5 -8.385261 1 V s
8 6.779275 1 V s 18 4.826240 1 V px
57 -4.413872 1 V dyy 59 -4.412329 1 V dzz
Vector 64 Occ=0.000000D+00 E= 6.343239D-01
MO Center= 3.7D-01, -8.6D-06, -4.0D-06, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 67.957522 1 V py 19 -49.770493 1 V py
17 22.021812 1 V pz 20 -16.128076 1 V pz
86 -10.343386 1 V fyyy 88 -10.343641 1 V fyzz
81 -9.959341 1 V fxxy 13 3.938561 1 V py
22 -3.802761 1 V py 87 -3.351652 1 V fyyz
Vector 65 Occ=0.000000D+00 E= 6.383959D-01
MO Center= 1.7D-01, 5.7D-05, -1.7D-04, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 73.099383 1 V pz 20 -53.699169 1 V pz
16 -23.713859 1 V py 19 17.420523 1 V py
87 -11.040842 1 V fyyz 89 -11.043520 1 V fzzz
82 -10.776884 1 V fxxz 14 4.185600 1 V pz
23 -4.081465 1 V pz 86 3.581354 1 V fyyy
Vector 66 Occ=0.000000D+00 E= 6.822730D-01
MO Center= 8.7D-01, -3.9D-07, 9.8D-07, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 47.349515 1 V py 19 -35.989741 1 V py
17 15.436048 1 V pz 20 -11.732594 1 V pz
81 -7.461991 1 V fxxy 86 -6.543984 1 V fyyy
88 -6.544714 1 V fyzz 22 -2.579714 1 V py
82 -2.432424 1 V fxxz 13 2.323551 1 V py
Vector 67 Occ=0.000000D+00 E= 6.951487D-01
MO Center= 1.1D+00, 8.6D-05, -2.6D-04, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 38.953768 1 V pz 20 -29.818955 1 V pz
16 -12.681578 1 V py 19 9.707801 1 V py
82 -6.170372 1 V fxxz 87 -5.283054 1 V fyyz
89 -5.286121 1 V fzzz 132 2.167584 2 N pz
23 -2.109765 1 V pz 81 2.008944 1 V fxxy
Vector 68 Occ=0.000000D+00 E= 7.244162D-01
MO Center= 6.7D-01, -1.0D-04, 3.1D-04, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 -10.525628 2 N s 4 9.759037 1 V s
7 5.568050 1 V s 83 5.374231 1 V fxyy
85 5.368980 1 V fxzz 5 -4.441210 1 V s
80 4.407024 1 V fxxx 15 -4.040849 1 V px
51 -3.859238 1 V dyy 53 -3.859478 1 V dzz
Vector 69 Occ=0.000000D+00 E= 9.038146D-01
MO Center= 9.5D-01, -1.8D-05, 5.6D-05, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -1.512775 1 V gxxyz 84 1.491542 1 V fxyz
147 -1.279753 2 N dyz 40 0.837098 1 V dyz
74 -0.804953 1 V fxyz 34 0.709647 1 V dyz
108 0.551324 1 V gxxyy 110 -0.551349 1 V gxxzz
83 -0.543555 1 V fxyy 85 0.543597 1 V fxzz
Vector 70 Occ=0.000000D+00 E= 9.069938D-01
MO Center= 9.5D-01, -3.5D-05, 1.1D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -1.099933 1 V gxxyz 84 1.088327 1 V fxyz
147 -0.931055 2 N dyz 83 0.799298 1 V fxyy
108 -0.782830 1 V gxxyy 110 0.726334 1 V gxxzz
85 -0.693878 1 V fxzz 148 0.651744 2 N dzz
146 -0.625653 2 N dyy 40 0.596967 1 V dyz
Vector 71 Occ=0.000000D+00 E= 1.029994D+00
MO Center= 3.1D-01, 1.8D-05, -5.4D-05, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.744866 1 V dxy 31 3.659000 1 V dxy
16 3.351113 1 V py 111 -2.096266 1 V gxyyy
113 -2.088302 1 V gxyzz 86 -1.748376 1 V fyyy
88 -1.754501 1 V fyzz 71 -1.716620 1 V fxxy
131 -1.513054 2 N py 144 1.279420 2 N dxy
Vector 72 Occ=0.000000D+00 E= 1.038597D+00
MO Center= 3.1D-01, -1.3D-05, 3.9D-05, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 3.611411 1 V dxz 32 3.525686 1 V dxz
17 3.008475 1 V pz 112 -2.035469 1 V gxyyz
114 -2.027209 1 V gxzzz 72 -1.716622 1 V fxxz
87 -1.675096 1 V fyyz 89 -1.682925 1 V fzzz
132 -1.523763 2 N pz 145 1.279171 2 N dxz
Vector 73 Occ=0.000000D+00 E= 1.046013D+00
MO Center= -2.9D-01, 4.5D-05, -1.4D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 18.355166 1 V s 133 -14.926968 2 N s
129 -13.962149 2 N s 5 -7.981559 1 V s
18 7.622874 1 V px 30 5.289753 1 V dxx
51 -4.771758 1 V dyy 53 -4.779402 1 V dzz
80 4.501076 1 V fxxx 6 -4.108179 1 V s
Vector 74 Occ=0.000000D+00 E= 1.137804D+00
MO Center= -4.4D-01, -4.3D-05, 1.3D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.384968 1 V fxyz 109 -2.157758 1 V gxxyz
34 1.664856 1 V dyz 40 1.657981 1 V dyz
84 -1.393285 1 V fxyz 73 -1.200840 1 V fxyy
75 1.200816 1 V fxzz 116 -0.932327 1 V gyyyz
118 -0.927481 1 V gyzzz 108 0.765298 1 V gxxyy
Vector 75 Occ=0.000000D+00 E= 1.137952D+00
MO Center= -4.4D-01, -5.0D-05, 1.6D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 2.399570 1 V fxyz 73 1.689900 1 V fxyy
75 -1.692293 1 V fxzz 109 -1.537387 1 V gxxyz
34 1.183316 1 V dyz 40 1.178669 1 V dyz
108 -1.087303 1 V gxxyy 110 1.079368 1 V gxxzz
84 -0.986915 1 V fxyz 35 -0.861600 1 V dzz
Vector 76 Occ=0.000000D+00 E= 1.145353D+00
MO Center= -3.2D-01, 7.8D-05, -2.4D-04, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.168578 1 V fyyz 78 -1.583016 1 V fyzz
87 -1.047586 1 V fyyz 88 0.754128 1 V fyzz
79 -0.725521 1 V fzzz 76 0.519478 1 V fyyy
89 0.346960 1 V fzzz 112 -0.306787 1 V gxyyz
86 -0.258976 1 V fyyy 111 -0.170792 1 V gxyyy
Vector 77 Occ=0.000000D+00 E= 1.145619D+00
MO Center= -3.2D-01, 8.0D-05, -2.4D-04, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.173827 1 V fyzz 77 1.567443 1 V fyyz
88 -1.039278 1 V fyzz 87 -0.784559 1 V fyyz
76 -0.720506 1 V fyyy 79 -0.535215 1 V fzzz
86 0.356726 1 V fyyy 112 -0.260009 1 V gxyyz
113 -0.251156 1 V gxyzz 89 0.229603 1 V fzzz
Vector 78 Occ=0.000000D+00 E= 1.172213D+00
MO Center= -5.7D-01, 8.9D-06, -2.7D-05, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 9.196592 1 V dxy 37 9.136721 1 V dxy
106 -6.731755 1 V gxxxy 16 -6.367900 1 V py
111 -5.953938 1 V gxyyy 113 -5.957882 1 V gxyzz
19 5.001742 1 V py 32 2.992372 1 V dxz
38 2.972896 1 V dxz 43 2.600855 1 V dxy
Vector 79 Occ=0.000000D+00 E= 1.173643D+00
MO Center= -5.6D-01, -1.0D-05, 2.8D-05, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 9.255076 1 V dxz 38 9.195533 1 V dxz
107 -6.733824 1 V gxxxz 17 -6.397722 1 V pz
112 -5.994875 1 V gxyyz 114 -6.004554 1 V gxzzz
20 5.118167 1 V pz 31 -3.011386 1 V dxy
37 -2.992008 1 V dxy 44 2.617108 1 V dxz
Vector 80 Occ=0.000000D+00 E= 1.181563D+00
MO Center= -1.7D-01, -3.5D-05, 1.1D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 7.477410 1 V dyz 40 7.304033 1 V dyz
116 -5.206551 1 V gyyyz 118 -5.214564 1 V gyzzz
109 -5.112694 1 V gxxyz 33 -2.756266 1 V dyy
35 2.756066 1 V dzz 39 -2.692361 1 V dyy
41 2.692150 1 V dzz 46 2.072419 1 V dyz
Vector 81 Occ=0.000000D+00 E= 1.182229D+00
MO Center= -1.7D-01, -4.2D-05, 1.3D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 5.514999 1 V dyz 40 5.388587 1 V dyz
118 -3.856898 1 V gyzzz 116 -3.827808 1 V gyyyz
109 -3.770298 1 V gxxyz 33 3.736142 1 V dyy
35 -3.744783 1 V dzz 41 -3.681215 1 V dzz
39 3.628225 1 V dyy 115 -2.606422 1 V gyyyy
Vector 82 Occ=0.000000D+00 E= 1.206143D+00
MO Center= -7.7D-02, 2.3D-05, -7.2D-05, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 10.974388 1 V s 30 5.159106 1 V dxx
5 -5.043971 1 V s 129 -4.932448 2 N s
36 4.472101 1 V dxx 105 -4.034993 1 V gxxxx
51 -3.940822 1 V dyy 53 -3.933418 1 V dzz
41 -3.883967 1 V dzz 39 -3.852876 1 V dyy
Vector 83 Occ=0.000000D+00 E= 1.379921D+00
MO Center= -2.6D-01, 2.8D-06, -8.6D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 5.234730 1 V gxyyz 113 -3.839994 1 V gxyzz
114 -1.753554 1 V gxzzz 111 1.253468 1 V gxyyy
97 -0.412120 1 V gxyyz 98 0.299341 1 V gxyzz
99 0.136993 1 V gxzzz 77 0.111532 1 V fyyz
96 -0.100884 1 V gxyyy 78 -0.085975 1 V fyzz
Vector 84 Occ=0.000000D+00 E= 1.380322D+00
MO Center= -2.6D-01, 2.2D-06, -6.8D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 5.242512 1 V gxyzz 112 3.815124 1 V gxyyz
111 -1.745614 1 V gxyyy 114 -1.278212 1 V gxzzz
98 -0.412087 1 V gxyzz 97 -0.298283 1 V gxyyz
96 0.136622 1 V gxyyy 78 0.118966 1 V fyzz
99 0.101647 1 V gxzzz 87 -0.087742 1 V fyyz
Vector 85 Occ=0.000000D+00 E= 1.395715D+00
MO Center= -2.9D-01, -9.6D-06, 2.9D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.356225 1 V gyyzz 116 0.985030 1 V gyyyz
118 -0.959254 1 V gyzzz 115 -0.729207 1 V gyyyy
119 -0.720011 1 V gzzzz 102 -0.337958 1 V gyyzz
103 0.079459 1 V gyzzz 101 -0.072710 1 V gyyyz
104 0.059399 1 V gzzzz 100 0.057003 1 V gyyyy
Vector 86 Occ=0.000000D+00 E= 1.395841D+00
MO Center= -2.9D-01, -8.8D-06, 2.7D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 2.913756 1 V gyyyz 118 -2.891305 1 V gyzzz
117 -1.438368 1 V gyyzz 115 0.260841 1 V gyyyy
119 0.245037 1 V gzzzz 103 0.230069 1 V gyzzz
101 -0.224170 1 V gyyyz 4 0.179259 1 V s
7 0.139513 1 V s 102 0.132821 1 V gyyzz
Vector 87 Occ=0.000000D+00 E= 1.424282D+00
MO Center= -3.1D-01, -2.3D-05, 7.1D-05, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 21.471340 1 V s 7 18.208042 1 V s
48 -14.871890 1 V dxx 51 -14.497057 1 V dyy
53 -14.501251 1 V dzz 39 -11.205979 1 V dyy
41 -11.180377 1 V dzz 6 -10.720295 1 V s
36 -10.397730 1 V dxx 5 -8.287535 1 V s
Vector 88 Occ=0.000000D+00 E= 1.443774D+00
MO Center= 6.6D-02, -3.8D-07, 1.2D-06, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.232532 1 V gxyyy 113 3.208204 1 V gxyzz
19 2.880278 1 V py 16 -1.725352 1 V py
31 -1.732513 1 V dxy 37 -1.729918 1 V dxy
71 1.291491 1 V fxxy 81 -1.284286 1 V fxxy
144 1.127245 2 N dxy 112 1.076923 1 V gxyyz
Vector 89 Occ=0.000000D+00 E= 1.446723D+00
MO Center= 7.1D-02, -2.5D-06, 7.7D-06, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.204654 1 V gxyyz 114 3.185112 1 V gxzzz
20 2.856589 1 V pz 17 -1.803044 1 V pz
32 -1.670713 1 V dxz 38 -1.668414 1 V dxz
72 1.302123 1 V fxxz 82 -1.223011 1 V fxxz
145 1.133117 2 N dxz 111 -1.046401 1 V gxyyy
Vector 90 Occ=0.000000D+00 E= 1.460170D+00
MO Center= -6.1D-01, 6.4D-06, -2.0D-05, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 11.592022 1 V px 80 -9.554509 1 V fxxx
83 -8.403772 1 V fxyy 85 -8.401335 1 V fxzz
15 6.536810 1 V px 12 5.191996 1 V px
36 -4.695201 1 V dxx 73 -4.303355 1 V fxyy
75 -4.298229 1 V fxzz 7 4.249289 1 V s
Vector 91 Occ=0.000000D+00 E= 1.540675D+00
MO Center= -2.9D-01, 2.1D-05, -7.4D-06, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 17.404393 1 V py 81 -10.058063 1 V fxxy
86 -9.912537 1 V fyyy 88 -9.914299 1 V fyzz
13 5.869880 1 V py 71 -4.842440 1 V fxxy
76 -4.709036 1 V fyyy 78 -4.705884 1 V fyzz
20 -4.152566 1 V pz 16 3.032888 1 V py
Vector 92 Occ=0.000000D+00 E= 1.540680D+00
MO Center= -2.9D-01, -6.8D-06, -3.8D-05, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 17.416822 1 V pz 82 -10.060575 1 V fxxz
87 -9.918438 1 V fyyz 89 -9.920481 1 V fzzz
14 5.871955 1 V pz 72 -4.836154 1 V fxxz
77 -4.712266 1 V fyyz 79 -4.708743 1 V fzzz
19 4.136199 1 V py 17 3.032832 1 V pz
Vector 93 Occ=0.000000D+00 E= 1.568552D+00
MO Center= 3.6D-02, 1.1D-06, -3.2D-06, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.620821 1 V gxxyz 108 -2.051023 1 V gxxyy
110 2.050965 1 V gxxzz 116 -1.268452 1 V gyyyz
118 -1.259441 1 V gyzzz 147 -1.007255 2 N dyz
40 0.614565 1 V dyz 74 0.587422 1 V fxyz
34 0.553768 1 V dyz 84 0.497909 1 V fxyz
Vector 94 Occ=0.000000D+00 E= 1.569227D+00
MO Center= 3.9D-02, 3.5D-06, -1.1D-05, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.098256 1 V gxxyz 108 2.838605 1 V gxxyy
110 -2.777096 1 V gxxzz 116 -0.939915 1 V gyyyz
118 -0.906604 1 V gyzzz 147 -0.737095 2 N dyz
115 -0.651405 1 V gyyyy 119 0.613711 1 V gzzzz
146 -0.516402 2 N dyy 148 0.493616 2 N dzz
Vector 95 Occ=0.000000D+00 E= 1.714580D+00
MO Center= 4.0D-01, -2.1D-06, 6.5D-06, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 12.227634 1 V px 133 -11.114207 2 N s
36 10.320713 1 V dxx 30 9.767256 1 V dxx
4 8.702704 1 V s 83 -6.243605 1 V fxyy
85 -6.244537 1 V fxzz 5 -5.439756 1 V s
12 4.998811 1 V px 15 4.534171 1 V px
Vector 96 Occ=0.000000D+00 E= 1.859198D+00
MO Center= 6.8D-01, -3.4D-06, 1.1D-05, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 22.678176 2 N s 4 -18.639472 1 V s
133 17.715803 2 N s 30 -12.818030 1 V dxx
36 -9.876406 1 V dxx 18 -9.602206 1 V px
130 -8.541965 2 N px 6 6.608911 1 V s
5 5.837698 1 V s 12 -5.217542 1 V px
Vector 97 Occ=0.000000D+00 E= 1.949782D+00
MO Center= 4.7D-01, 1.9D-07, -1.1D-06, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 11.469079 1 V py 16 -9.143367 1 V py
20 3.739226 1 V pz 106 3.694589 1 V gxxxy
37 3.224337 1 V dxy 111 -3.102309 1 V gxyyy
113 -3.099954 1 V gxyzz 17 -2.980983 1 V pz
31 2.882259 1 V dxy 144 2.825210 2 N dxy
Vector 98 Occ=0.000000D+00 E= 1.953319D+00
MO Center= 1.6D+00, 1.8D-03, -5.5D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 8.270691 2 N s 133 -6.500577 2 N s
143 -4.367466 2 N dxx 125 -3.630949 2 N s
105 3.305198 1 V gxxxx 18 3.153359 1 V px
146 -2.770217 2 N dyy 148 -2.767514 2 N dzz
5 2.186834 1 V s 70 2.167175 1 V fxxx
Vector 99 Occ=0.000000D+00 E= 1.953674D+00
MO Center= 4.8D-01, -1.8D-03, 5.5D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 11.390346 1 V pz 17 -9.085186 1 V pz
19 -3.713696 1 V py 107 3.709627 1 V gxxxz
38 3.198034 1 V dxz 112 -3.083281 1 V gxyyz
114 -3.079887 1 V gxzzz 16 2.962123 1 V py
32 2.855633 1 V dxz 145 2.829319 2 N dxz
Vector 100 Occ=0.000000D+00 E= 2.460837D+00
MO Center= 1.7D-01, -4.2D-07, 1.6D-06, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 31.534499 2 N s 133 25.906993 2 N s
30 -21.737110 1 V dxx 18 -21.429859 1 V px
36 -20.734059 1 V dxx 4 -15.559854 1 V s
12 -10.370035 1 V px 130 -9.312667 2 N px
48 -9.001335 1 V dxx 15 -8.373679 1 V px
Vector 101 Occ=0.000000D+00 E= 2.710480D+00
MO Center= -3.6D-01, 1.2D-06, -3.8D-06, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 38.320944 1 V s 5 -24.406405 1 V s
51 -18.360687 1 V dyy 53 -18.359611 1 V dzz
48 -16.916105 1 V dxx 7 16.477762 1 V s
39 -12.507116 1 V dyy 41 -12.513424 1 V dzz
36 -9.624837 1 V dxx 6 -8.293509 1 V s
Vector 102 Occ=0.000000D+00 E= 3.210752D+00
MO Center= -3.1D-01, -1.1D-07, 2.2D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 -4.553520 1 V gxxxy 37 4.391636 1 V dxy
31 4.276598 1 V dxy 111 -4.169108 1 V gxyyy
113 -4.169612 1 V gxyzz 107 -1.478784 1 V gxxxz
38 1.426223 1 V dxz 32 1.388866 1 V dxz
112 -1.353480 1 V gxyyz 114 -1.354173 1 V gxzzz
Vector 103 Occ=0.000000D+00 E= 3.211181D+00
MO Center= -3.1D-01, -2.0D-05, 6.3D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -4.563738 1 V gxxxz 38 4.397235 1 V dxz
32 4.280796 1 V dxz 112 -4.169714 1 V gxyyz
114 -4.170924 1 V gxzzz 106 1.482122 1 V gxxxy
37 -1.428036 1 V dxy 31 -1.390219 1 V dxy
111 1.354019 1 V gxyyy 113 1.355693 1 V gxyzz
Vector 104 Occ=0.000000D+00 E= 3.228003D+00
MO Center= -2.2D-01, 2.5D-05, -7.6D-05, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 6.023149 1 V s 129 -5.299865 2 N s
30 3.821167 1 V dxx 41 -3.720843 1 V dzz
117 3.625246 1 V gyyzz 105 -3.417417 1 V gxxxx
36 3.238488 1 V dxx 39 -3.071265 1 V dyy
5 -2.934171 1 V s 35 -2.672099 1 V dzz
Vector 105 Occ=0.000000D+00 E= 3.235174D+00
MO Center= -2.9D-01, 2.1D-06, -5.4D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.665923 1 V dyz 34 3.580842 1 V dyz
109 -3.574358 1 V gxxyz 116 -3.526964 1 V gyyyz
118 -3.526852 1 V gyzzz 39 -1.387923 1 V dyy
41 1.369628 1 V dzz 33 -1.353080 1 V dyy
35 1.340484 1 V dzz 108 1.343508 1 V gxxyy
Vector 106 Occ=0.000000D+00 E= 3.235259D+00
MO Center= -2.9D-01, -1.0D-06, 2.4D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 2.717740 1 V dyz 34 2.654311 1 V dyz
109 -2.649838 1 V gxxyz 116 -2.614264 1 V gyyyz
118 -2.613995 1 V gyzzz 39 2.418885 1 V dyy
33 2.186827 1 V dyy 115 -2.065715 1 V gyyyy
110 1.815997 1 V gxxzz 108 -1.703421 1 V gxxyy
Vector 107 Occ=0.000000D+00 E= 3.423991D+00
MO Center= -2.7D-01, 2.7D-05, -8.4D-05, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 27.363081 1 V pz 20 -10.765962 1 V pz
16 -8.938940 1 V py 14 7.098213 1 V pz
72 -7.037869 1 V fxxz 77 -6.922269 1 V fyyz
79 -6.921718 1 V fzzz 82 -6.573887 1 V fxxz
87 -6.493884 1 V fyyz 89 -6.494002 1 V fzzz
Vector 108 Occ=0.000000D+00 E= 3.425503D+00
MO Center= -2.7D-01, -1.1D-06, 4.2D-06, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 27.367242 1 V py 19 -10.785726 1 V py
17 8.940627 1 V pz 13 7.094036 1 V py
71 -7.036342 1 V fxxy 76 -6.918002 1 V fyyy
78 -6.917494 1 V fyzz 81 -6.568835 1 V fxxy
86 -6.486679 1 V fyyy 88 -6.486804 1 V fyzz
Vector 109 Occ=0.000000D+00 E= 3.431060D+00
MO Center= -3.0D-01, -3.0D-05, 9.1D-05, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 8.738932 1 V px 70 -8.122197 1 V fxxx
73 -7.512723 1 V fxyy 75 -7.513249 1 V fxzz
12 7.249596 1 V px 15 6.456122 1 V px
83 -5.594901 1 V fxyy 85 -5.595608 1 V fxzz
80 -5.241600 1 V fxxx 21 3.704406 1 V px
Vector 110 Occ=0.000000D+00 E= 3.753538D+00
MO Center= 1.2D+00, 8.5D-09, -9.0D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.927038 1 V gxxxy 16 1.707666 1 V py
127 -1.668595 2 N py 123 1.219931 2 N py
37 -0.935014 1 V dxy 31 -0.814899 1 V dxy
131 0.789892 2 N py 86 -0.733320 1 V fyyy
88 -0.733457 1 V fyzz 81 -0.685138 1 V fxxy
Vector 111 Occ=0.000000D+00 E= 3.778393D+00
MO Center= 1.2D+00, -2.5D-06, 7.7D-06, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.891123 1 V gxxxz 17 1.655026 1 V pz
128 -1.660399 2 N pz 124 1.222387 2 N pz
38 -0.917934 1 V dxz 32 -0.798094 1 V dxz
132 0.788085 2 N pz 87 -0.710446 1 V fyyz
89 -0.710727 1 V fzzz 82 -0.663184 1 V fxxz
Vector 112 Occ=0.000000D+00 E= 4.495335D+00
MO Center= 2.5D-01, 3.0D-06, -9.2D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 4.120208 1 V s 5 -3.493938 1 V s
93 2.209146 1 V gxxyy 95 2.189290 1 V gxxzz
129 1.606839 2 N s 126 1.592382 2 N px
105 1.452350 1 V gxxxx 51 -1.346519 1 V dyy
53 -1.346266 1 V dzz 117 1.172116 1 V gyyzz
Vector 113 Occ=0.000000D+00 E= 4.610553D+00
MO Center= 1.4D+00, -2.2D-06, 6.8D-06, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.584285 2 N dyz 147 -0.878920 2 N dyz
94 0.678639 1 V gxxyz 140 -0.577585 2 N dyy
142 0.577604 2 N dzz 84 0.376564 1 V fxyz
40 0.332933 1 V dyz 146 0.320431 2 N dyy
148 -0.320439 2 N dzz 34 0.289209 1 V dyz
Vector 114 Occ=0.000000D+00 E= 4.618473D+00
MO Center= 1.4D+00, -2.8D-06, 8.6D-06, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.249810 1 V s 141 -1.149425 2 N dyz
4 -1.100529 1 V s 140 -0.814629 2 N dyy
142 0.761759 2 N dzz 147 0.637337 2 N dyz
6 -0.578521 1 V s 48 0.545533 1 V dxx
94 -0.509210 1 V gxxyz 146 0.451207 2 N dyy
Vector 115 Occ=0.000000D+00 E= 4.637720D+00
MO Center= -3.0D-01, 1.9D-06, -6.0D-06, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.438733 1 V fxyz 63 1.667541 1 V fxyy
65 -1.670788 1 V fxzz 74 -1.111663 1 V fxyz
75 0.770644 1 V fxzz 73 -0.751085 1 V fxyy
84 0.387484 1 V fxyz 83 0.282110 1 V fxyy
85 -0.248326 1 V fxzz 94 -0.226852 1 V gxxyz
Vector 116 Occ=0.000000D+00 E= 4.637898D+00
MO Center= -3.0D-01, 1.9D-06, -5.8D-06, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.340381 1 V fxyz 74 -1.524095 1 V fxyz
63 -1.220111 1 V fxyy 65 1.220116 1 V fxzz
73 0.556680 1 V fxyy 75 -0.556706 1 V fxzz
84 0.524223 1 V fxyz 94 -0.322683 1 V gxxyz
83 -0.191509 1 V fxyy 85 0.191459 1 V fxzz
Vector 117 Occ=0.000000D+00 E= 4.671582D+00
MO Center= -2.9D-01, -4.3D-07, 1.3D-06, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.053679 1 V fyyz 68 -1.491635 1 V fyzz
77 -0.926562 1 V fyyz 69 -0.685542 1 V fzzz
78 0.674393 1 V fyzz 66 0.494183 1 V fyyy
87 0.335563 1 V fyyz 79 0.309791 1 V fzzz
88 -0.242747 1 V fyzz 76 -0.221910 1 V fyyy
Vector 118 Occ=0.000000D+00 E= 4.671608D+00
MO Center= -2.9D-01, -4.3D-07, 1.3D-06, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.055804 1 V fyzz 67 1.484953 1 V fyyz
78 -0.928451 1 V fyzz 66 -0.683371 1 V fyyy
77 -0.668722 1 V fyyz 69 -0.500831 1 V fzzz
88 0.335467 1 V fyzz 76 0.307951 1 V fyyy
87 0.243327 1 V fyyz 79 0.227617 1 V fzzz
Vector 119 Occ=0.000000D+00 E= 4.727120D+00
MO Center= 6.3D-01, -8.7D-07, 2.7D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 3.745783 1 V py 16 -2.285514 1 V py
144 1.563654 2 N dxy 61 -1.481101 1 V fxxy
138 -1.450884 2 N dxy 31 1.266401 1 V dxy
20 1.221384 1 V pz 37 1.099170 1 V dxy
96 -1.081634 1 V gxyyy 98 -1.085142 1 V gxyzz
Vector 120 Occ=0.000000D+00 E= 4.737270D+00
MO Center= 4.4D-01, -3.5D-06, 1.1D-05, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 3.785745 1 V pz 17 -2.448700 1 V pz
62 -1.683406 1 V fxxz 145 1.488129 2 N dxz
139 -1.295085 2 N dxz 19 -1.234423 1 V py
32 1.150633 1 V dxz 97 -1.095775 1 V gxyyz
99 -1.100414 1 V gxzzz 72 1.074141 1 V fxxz
Vector 121 Occ=0.000000D+00 E= 4.792192D+00
MO Center= 9.5D-01, -3.4D-06, 1.1D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -26.770745 1 V s 4 26.099586 1 V s
48 -10.955249 1 V dxx 6 10.851654 1 V s
51 -9.689704 1 V dyy 53 -9.689729 1 V dzz
7 6.375391 1 V s 117 5.558115 1 V gyyzz
108 5.085567 1 V gxxyy 110 5.064477 1 V gxxzz
Vector 122 Occ=0.000000D+00 E= 4.823220D+00
MO Center= 4.0D-01, 6.2D-06, -1.9D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 1.886251 1 V fxxy 16 1.735496 1 V py
71 -1.354614 1 V fxxy 138 -1.225725 2 N dxy
19 -0.866761 1 V py 106 -0.860918 1 V gxxxy
31 0.785185 1 V dxy 37 0.663081 1 V dxy
62 0.615013 1 V fxxz 17 0.565864 1 V pz
Vector 123 Occ=0.000000D+00 E= 4.832983D+00
MO Center= 5.8D-01, 1.2D-05, -3.8D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 1.713886 1 V fxxz 17 1.492777 1 V pz
139 -1.378838 2 N dxz 72 -1.249009 1 V fxxz
32 0.905180 1 V dxz 107 -0.906590 1 V gxxxz
38 0.761134 1 V dxz 145 0.628786 2 N dxz
61 -0.558839 1 V fxxy 16 -0.486736 1 V py
Vector 124 Occ=0.000000D+00 E= 4.929947D+00
MO Center= -2.8D-01, 1.0D-07, -3.1D-07, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.703809 1 V gxyyz 98 -4.161863 1 V gxyzz
112 -2.273299 1 V gxyyz 99 -1.903146 1 V gxzzz
113 1.662191 1 V gxyzz 96 1.381225 1 V gxyyy
114 0.759708 1 V gxzzz 111 -0.547921 1 V gxyyy
67 0.026723 1 V fyyz
Vector 125 Occ=0.000000D+00 E= 4.930014D+00
MO Center= -2.8D-01, 1.0D-07, -3.0D-07, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 5.707800 1 V gxyzz 97 4.149333 1 V gxyyz
113 -2.277275 1 V gxyzz 96 -1.899144 1 V gxyyy
112 -1.650790 1 V gxyyz 99 -1.393747 1 V gxzzz
111 0.756083 1 V gxyyy 114 0.559578 1 V gxzzz
68 0.027989 1 V fyzz 17 0.025601 1 V pz
Vector 126 Occ=0.000000D+00 E= 4.951756D+00
MO Center= -2.9D-01, -1.1D-06, 3.4D-06, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 4.014776 1 V gyyzz 103 -1.976125 1 V gyzzz
101 1.941891 1 V gyyyz 117 -1.613396 1 V gyyzz
118 0.790213 1 V gyzzz 116 -0.772673 1 V gyyyz
104 -0.684413 1 V gzzzz 100 -0.680741 1 V gyyyy
119 0.267293 1 V gzzzz 115 0.265307 1 V gyyyy
Vector 127 Occ=0.000000D+00 E= 4.951771D+00
MO Center= -2.9D-01, -1.1D-06, 3.4D-06, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 -2.921314 1 V gyyzz 101 2.683794 1 V gyyyz
103 -2.696094 1 V gyzzz 117 1.178410 1 V gyyzz
118 1.076115 1 V gyzzz 116 -1.069956 1 V gyyyz
104 0.507038 1 V gzzzz 100 0.489701 1 V gyyyy
119 -0.196655 1 V gzzzz 115 -0.187837 1 V gyyyy
Vector 128 Occ=0.000000D+00 E= 4.963419D+00
MO Center= -2.5D-01, -4.2D-06, 1.3D-05, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 6.151228 1 V gxxyz 109 -2.770541 1 V gxxyz
93 -2.209808 1 V gxxyy 95 2.211184 1 V gxxzz
101 -1.028530 1 V gyyyz 103 -0.998931 1 V gyzzz
108 0.996173 1 V gxxyy 110 -0.995026 1 V gxxzz
116 0.547149 1 V gyyyz 118 0.535238 1 V gyzzz
Vector 129 Occ=0.000000D+00 E= 4.963485D+00
MO Center= -2.5D-01, -5.8D-06, 1.8D-05, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.418830 1 V gxxyz 93 3.113563 1 V gxxyy
95 -3.034962 1 V gxxzz 109 -1.991475 1 V gxxyz
110 1.472463 1 V gxxzz 108 -1.298503 1 V gxxyy
101 -0.779034 1 V gyyyz 103 -0.677199 1 V gyzzz
104 0.527152 1 V gzzzz 100 -0.485956 1 V gyyyy
Vector 130 Occ=0.000000D+00 E= 5.048297D+00
MO Center= -1.6D-01, -5.7D-08, 3.5D-07, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 -3.611125 1 V gxxxy 19 3.583350 1 V py
16 -2.916854 1 V py 96 2.434651 1 V gxyyy
98 2.412484 1 V gxyzz 106 1.998446 1 V gxxxy
111 -1.981290 1 V gxyyy 113 -1.972564 1 V gxyzz
37 1.324395 1 V dxy 31 1.301259 1 V dxy
Vector 131 Occ=0.000000D+00 E= 5.048300D+00
MO Center= -1.5D-01, 3.3D-07, -1.2D-06, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 3.607118 1 V pz 92 -3.607252 1 V gxxxz
17 -2.923745 1 V pz 97 2.439904 1 V gxyyz
99 2.413667 1 V gxzzz 107 1.986520 1 V gxxxz
112 -1.990514 1 V gxyyz 114 -1.980232 1 V gxzzz
38 1.340828 1 V dxz 32 1.320673 1 V dxz
Vector 132 Occ=0.000000D+00 E= 5.112175D+00
MO Center= -8.3D-02, -1.7D-06, 5.2D-06, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 6.094551 2 N s 18 -4.591024 1 V px
5 -4.433513 1 V s 108 4.248281 1 V gxxyy
110 4.233245 1 V gxxzz 30 -3.899780 1 V dxx
36 -3.860783 1 V dxx 48 -3.542748 1 V dxx
129 2.681746 2 N s 6 2.428302 1 V s
Vector 133 Occ=0.000000D+00 E= 5.259547D+00
MO Center= 1.9D-01, -1.1D-07, 3.6D-07, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 45.363881 1 V s 5 -38.341436 1 V s
51 -15.519824 1 V dyy 53 -15.519532 1 V dzz
48 -13.387900 1 V dxx 7 10.327255 1 V s
18 9.728880 1 V px 6 9.597647 1 V s
117 8.650541 1 V gyyzz 108 7.882974 1 V gxxyy
Vector 134 Occ=0.000000D+00 E= 5.796255D+00
MO Center= 5.3D-01, 1.0D-06, -3.2D-06, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 13.792634 1 V s 5 -12.619871 1 V s
129 -5.643006 2 N s 6 4.872531 1 V s
51 -4.476590 1 V dyy 53 -4.476598 1 V dzz
48 -4.292544 1 V dxx 117 3.571674 1 V gyyzz
70 -3.464512 1 V fxxx 36 3.316018 1 V dxx
Vector 135 Occ=0.000000D+00 E= 8.729450D+00
MO Center= -2.6D-01, 2.3D-06, -7.1D-06, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 7.634178 1 V px 70 -4.692831 1 V fxxx
73 -4.659593 1 V fxyy 75 -4.660055 1 V fxzz
18 3.650963 1 V px 15 3.147910 1 V px
21 2.979518 1 V px 60 -2.789576 1 V fxxx
63 -2.793765 1 V fxyy 65 -2.792644 1 V fxzz
Vector 136 Occ=0.000000D+00 E= 8.739537D+00
MO Center= -2.9D-01, -2.2D-06, 6.7D-06, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 20.947078 1 V pz 20 -12.191421 1 V pz
14 7.576926 1 V pz 16 -6.829798 1 V py
72 -4.257339 1 V fxxz 77 -4.241289 1 V fyyz
79 -4.241381 1 V fzzz 19 3.975010 1 V py
82 -3.278755 1 V fxxz 87 -3.283519 1 V fyyz
Vector 137 Occ=0.000000D+00 E= 8.743214D+00
MO Center= -2.9D-01, 8.7D-09, -2.7D-08, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 20.941815 1 V py 19 -12.189402 1 V py
13 7.575479 1 V py 17 6.828146 1 V pz
71 -4.255643 1 V fxxy 76 -4.239999 1 V fyyy
78 -4.240067 1 V fyzz 20 -3.974398 1 V pz
81 -3.277555 1 V fxxy 86 -3.282237 1 V fyyy
Vector 138 Occ=0.000000D+00 E= 1.006738D+01
MO Center= -2.9D-01, 1.3D-06, -3.3D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 13.251674 1 V dyz 94 -8.892722 1 V gxxyz
101 -8.898804 1 V gyyyz 103 -8.899205 1 V gyzzz
46 -8.822035 1 V dyz 109 -6.545028 1 V gxxyz
116 -6.530903 1 V gyyyz 118 -6.531047 1 V gyzzz
35 -4.326390 1 V dzz 33 4.277659 1 V dyy
Vector 139 Occ=0.000000D+00 E= 1.006747D+01
MO Center= -2.9D-01, 7.9D-07, -3.0D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 8.603700 1 V dyz 33 -6.616557 1 V dyy
35 6.634998 1 V dzz 94 -5.773832 1 V gxxyz
101 -5.777856 1 V gyyyz 103 -5.777845 1 V gyzzz
46 -5.727931 1 V dyz 93 4.446571 1 V gxxyy
95 -4.446161 1 V gxxzz 100 4.445034 1 V gyyyy
Vector 140 Occ=0.000000D+00 E= 1.007904D+01
MO Center= -3.0D-01, -1.3D-06, 4.1D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 15.264492 1 V dxz 92 -10.114753 1 V gxxxz
97 -10.145979 1 V gxyyz 99 -10.146196 1 V gxzzz
44 -9.978429 1 V dxz 107 -7.745967 1 V gxxxz
112 -7.524957 1 V gxyyz 114 -7.525164 1 V gxzzz
31 -4.981347 1 V dxy 91 3.300805 1 V gxxxy
Vector 141 Occ=0.000000D+00 E= 1.008118D+01
MO Center= -3.0D-01, -9.7D-07, 3.0D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 15.264938 1 V dxy 91 -10.114684 1 V gxxxy
96 -10.146222 1 V gxyyy 98 -10.146537 1 V gxyzz
43 -9.978325 1 V dxy 106 -7.746972 1 V gxxxy
111 -7.524866 1 V gxyyy 113 -7.524841 1 V gxyzz
32 4.981495 1 V dxz 92 -3.300782 1 V gxxxz
Vector 142 Occ=0.000000D+00 E= 1.054776D+01
MO Center= -2.9D-01, 7.4D-08, -2.3D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 11.457314 1 V dxx 102 7.211734 1 V gyyzz
42 -6.534189 1 V dxx 90 -6.022234 1 V gxxxx
33 -5.546531 1 V dyy 35 -5.513366 1 V dzz
117 5.396302 1 V gyyzz 129 -5.154355 2 N s
105 -4.673944 1 V gxxxx 4 4.309757 1 V s
Vector 143 Occ=0.000000D+00 E= 1.194626D+01
MO Center= -2.9D-01, -1.1D-07, 3.4D-07, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 26.714874 1 V s 5 -21.846006 1 V s
4 20.627434 1 V s 30 16.795062 1 V dxx
33 14.814479 1 V dyy 35 14.803848 1 V dzz
36 11.128539 1 V dxx 39 9.548772 1 V dyy
41 9.547556 1 V dzz 93 -8.515298 1 V gxxyy
Vector 144 Occ=0.000000D+00 E= 1.258409D+01
MO Center= 1.4D+00, -1.6D-08, 5.0D-08, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 8.145260 2 N s 125 6.927950 2 N s
140 -3.223707 2 N dyy 142 -3.223753 2 N dzz
137 -3.206193 2 N dxx 146 -2.597504 2 N dyy
148 -2.597623 2 N dzz 143 -2.336023 2 N dxx
121 -1.853668 2 N s 4 -1.822048 1 V s
Vector 145 Occ=0.000000D+00 E= 5.014761D+01
MO Center= 1.3D+00, 5.6D-09, -1.7D-08, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 9.704737 1 V s 129 8.958178 2 N s
33 5.738544 1 V dyy 35 5.738570 1 V dzz
4 5.451996 1 V s 125 5.232829 2 N s
3 -5.020461 1 V s 2 -4.729817 1 V s
121 -4.336853 2 N s 30 3.633580 1 V dxx
Vector 146 Occ=0.000000D+00 E= 5.082079D+01
MO Center= -2.3D-01, -2.0D-09, 5.8D-09, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 43.895866 1 V s 4 41.719846 1 V s
30 29.599034 1 V dxx 33 28.046317 1 V dyy
35 28.046619 1 V dzz 2 -21.725655 1 V s
3 -21.596306 1 V s 5 -15.141802 1 V s
93 -10.746112 1 V gxxyy 95 -10.746330 1 V gxxzz
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 8 9 10
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.995 0.995 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 14 12 13 18 17 15 19 16 20
overlap 0.999 0.993 0.981 0.982 0.987 0.978 0.971 0.967 0.980 0.977
alpha 21 22 23 24 25 26 27 28 29 30
beta 22 21 23 24 26 28 27 25 30 29
overlap 0.962 0.993 0.990 0.996 0.989 0.982 0.979 0.942 0.973 0.943
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 33 35 34 36 38 37 40 39
overlap 0.991 0.988 0.988 0.995 0.997 0.981 0.776 0.775 0.983 0.998
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 44 42 43 45 46 47 49 48 52
overlap 0.966 0.981 0.999 0.993 0.994 1.000 0.998 1.000 1.000 0.998
alpha 51 52 53 54 55 56 57 58 59 60
beta 50 51 53 55 54 56 57 58 60 59
overlap 0.995 0.999 0.994 0.998 1.000 0.996 0.996 0.994 0.998 0.999
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 65 64 67 66 68 69 70
overlap 0.998 0.997 0.998 0.989 0.988 0.988 0.988 0.998 1.000 0.997
alpha 71 72 73 74 75 76 77 78 79 80
beta 72 71 73 77 76 74 75 80 81 79
overlap 0.999 0.999 0.996 0.999 0.999 0.999 0.996 0.998 0.998 0.999
alpha 81 82 83 84 85 86 87 88 89 90
beta 78 82 84 83 86 85 87 89 88 90
overlap 0.999 0.998 0.999 1.000 0.984 0.985 0.997 0.999 0.999 0.997
alpha 91 92 93 94 95 96 97 98 99 100
beta 92 91 93 94 95 96 99 97 98 100
overlap 0.853 0.853 1.000 0.999 0.999 0.998 1.000 1.000 0.999 1.000
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 105 106 103 102 104 107 108 109 111
overlap 0.999 1.000 0.952 1.000 1.000 0.951 1.000 1.000 1.000 1.000
alpha 111 112 113 114 115 116 117 118 119 120
beta 110 112 118 117 116 115 114 113 120 119
overlap 1.000 0.991 0.991 0.991 0.990 0.989 0.968 0.990 0.996 0.939
alpha 121 122 123 124 125 126 127 128 129 130
beta 121 123 122 127 126 125 124 128 129 131
overlap 0.988 0.996 0.938 0.836 0.836 0.999 0.999 1.000 0.999 0.955
alpha 131 132 133 134 135 136 137 138 139 140
beta 130 132 133 134 136 137 135 139 138 140
overlap 0.953 0.999 0.998 1.000 1.000 1.000 1.000 0.904 0.904 1.000
alpha 141 142 143 144 145 146
beta 141 142 143 144 145 146
overlap 1.000 1.000 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 3.8160 (Exact = 3.7500)
center of mass
--------------
x = 0.13506799 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 109.682619770260 0.000000000000
0.000000000000 0.000000000000 109.682619770260
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -16.000000 -13.000000 30.000000
1 1 0 0 -1.767026 -3.587451 -3.912046 5.732470
1 0 1 0 -0.000229 0.000026 -0.000255 0.000000
1 0 0 1 0.000701 -0.000081 0.000782 0.000000
2 2 0 0 -12.173699 -35.606370 -31.252942 54.685613
2 1 1 0 -0.000846 0.000270 -0.001116 0.000000
2 1 0 1 0.002594 -0.000828 0.003422 0.000000
2 0 2 0 -11.747176 -7.173565 -4.573612 0.000000
2 0 1 1 -0.189463 0.161281 -0.350743 0.000000
2 0 0 2 -11.227814 -7.615559 -3.612255 0.000000
Line search:
step= 1.00 grad=-7.8D-04 hess= 6.3D-04 energy= -998.381578 mode=downhill
new step= 0.61 predicted energy= -998.381673
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 V 23.0000 -0.28320911 0.00000000 0.00000000
2 N 7.0000 1.37728911 0.00000000 0.00000000
Atomic Mass
-----------
V 50.944000
N 14.003070
Effective nuclear repulsion energy (a.u.) 51.3084181570
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
5.9095780011 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=N1V1 charge=1 mult=4
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
N 6-311++G(2d,2p) 11 29 5s4p2d
V aug-cc-pVTZ 25 119 8s7p5d3f2g
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 29
Alpha electrons : 16
Beta electrons : 13
Charge : 1
Spin multiplicity: 4
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 148
number of shells: 36
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.
--- ---------- --------- --------- ---------
V 1.35 112 15.0 590
N 0.65 49 12.0 434
Grid pruning is: on
Number of quadrature shells: 161
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 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.62978E-06
Largest S eigenvalue : 2.87920E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
2.63D-06 2.88D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=N1V1 charge=1 mult=4
Time after variat. SCF: 10098.0
Time prior to 1st pass: 10098.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249200
Stack Space remaining (MW): 62.26 62257924
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -998.3816279396 -1.05D+03 1.33D-04 1.12D-04 10104.4
1.11D-04 9.62D-05
d= 0,ls=0.0,diis 2 -998.3816601425 -3.22D-05 2.97D-05 6.11D-06 10110.8
3.80D-05 7.09D-06
d= 0,ls=0.0,diis 3 -998.3816558309 4.31D-06 5.59D-05 3.05D-05 10117.0
2.56D-05 1.56D-05
d= 0,ls=0.0,diis 4 -998.3816601115 -4.28D-06 1.85D-05 1.64D-05 10123.9
2.06D-05 1.37D-05
d= 0,ls=0.0,diis 5 -998.3816655367 -5.43D-06 1.32D-05 3.87D-07 10130.9
1.45D-05 9.86D-07
d= 0,ls=0.0,diis 6 -998.3816664725 -9.36D-07 3.32D-05 1.70D-07 10137.7
2.25D-05 1.12D-07
d= 0,ls=0.0,diis 7 -998.3816672890 -8.17D-07 1.06D-05 6.92D-08 10144.1
1.00D-05 1.04D-07
d= 0,ls=0.0,diis 8 -998.3816673938 -1.05D-07 2.35D-06 5.11D-08 10150.4
2.81D-06 4.79D-08
Total DFT energy = -998.381667393785
One electron energy = -1464.905065613296
Coulomb energy = 467.167495009930
Exchange-Corr. energy = -51.952514947379
Nuclear repulsion energy = 51.308418156960
Numeric. integr. density = 28.999996510234
Total iterative time = 52.5s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.971301D+02
MO Center= -2.8D-01, 5.8D-11, -1.8D-10, r^2= 1.7D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.981033 1 V s 2 -0.201288 1 V s
Vector 2 Occ=1.000000D+00 E=-2.247750D+01
MO Center= -2.8D-01, -1.2D-09, 3.9D-09, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.953612 1 V s 1 0.211365 1 V s
4 -0.157408 1 V s 5 0.154441 1 V s
6 -0.123446 1 V s 36 -0.045207 1 V dxx
3 -0.044826 1 V s 30 -0.044550 1 V dxx
41 -0.038055 1 V dzz 39 -0.037825 1 V dyy
Vector 3 Occ=1.000000D+00 E=-1.898735D+01
MO Center= -2.8D-01, -1.0D-07, 3.1D-07, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.000761 1 V px
Vector 4 Occ=1.000000D+00 E=-1.897898D+01
MO Center= -2.8D-01, 9.5D-08, -2.9D-07, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.951390 1 V pz 10 -0.310185 1 V py
20 0.030627 1 V pz 17 -0.029682 1 V pz
Vector 5 Occ=1.000000D+00 E=-1.897413D+01
MO Center= -2.8D-01, 2.8D-10, -8.0D-10, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.951369 1 V py 11 0.310179 1 V pz
19 0.029939 1 V py 16 -0.029068 1 V py
Vector 6 Occ=1.000000D+00 E=-1.459406D+01
MO Center= 1.4D+00, -8.4D-08, 2.6D-07, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.558925 2 N s 121 0.457992 2 N s
129 0.060177 2 N s
Vector 7 Occ=1.000000D+00 E=-2.905054D+00
MO Center= -2.8D-01, 7.9D-07, -2.4D-06, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.710903 1 V s 4 -0.255245 1 V s
30 0.179507 1 V dxx 35 0.168094 1 V dzz
33 0.164449 1 V dyy 6 -0.137471 1 V s
5 -0.135873 1 V s 36 0.073807 1 V dxx
39 0.063911 1 V dyy 41 0.063639 1 V dzz
Vector 8 Occ=1.000000D+00 E=-1.947685D+00
MO Center= -2.6D-01, -4.0D-05, 1.2D-04, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.005338 1 V px 125 0.042278 2 N s
18 0.032997 1 V px
Vector 9 Occ=1.000000D+00 E=-1.946806D+00
MO Center= -2.8D-01, 4.1D-05, -1.3D-04, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.957308 1 V pz 13 -0.312083 1 V py
17 -0.127220 1 V pz 20 0.107357 1 V pz
16 0.041472 1 V py 19 -0.034997 1 V py
Vector 10 Occ=1.000000D+00 E=-1.937741D+00
MO Center= -2.8D-01, 5.2D-07, -1.6D-06, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.958227 1 V py 14 0.312383 1 V pz
16 -0.135324 1 V py 19 0.114995 1 V py
17 -0.044117 1 V pz 20 0.037490 1 V pz
Vector 11 Occ=1.000000D+00 E=-9.645405D-01
MO Center= 1.2D+00, -2.5D-05, 7.6D-05, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.595072 2 N s 129 0.303312 2 N s
121 -0.194564 2 N s 12 -0.174703 1 V px
30 0.160062 1 V dxx 120 -0.126285 2 N s
3 -0.096387 1 V s 33 -0.085966 1 V dyy
35 -0.086219 1 V dzz 5 0.058137 1 V s
Vector 12 Occ=1.000000D+00 E=-5.753326D-01
MO Center= 9.4D-01, -2.0D-04, 6.2D-04, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.678680 1 V dxz 128 0.357758 2 N pz
132 0.290573 2 N pz 124 0.238651 2 N pz
31 -0.221275 1 V dxy 127 -0.116646 2 N py
131 -0.094741 2 N py 20 0.087387 1 V pz
123 -0.077811 2 N py 107 0.070230 1 V gxxxz
Vector 13 Occ=1.000000D+00 E=-5.448286D-01
MO Center= 8.2D-01, 2.4D-04, -7.3D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.607833 1 V dxx 35 -0.328115 1 V dzz
126 -0.322883 2 N px 129 -0.245723 2 N s
122 -0.230695 2 N px 33 -0.224864 1 V dyy
130 -0.193974 2 N px 125 -0.150935 2 N s
133 -0.143476 2 N s 34 0.075352 1 V dyz
Vector 14 Occ=1.000000D+00 E=-5.350701D-01
MO Center= 7.2D-01, 6.3D-06, -1.9D-05, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.886054 1 V dxy 127 0.306095 2 N py
32 0.288900 1 V dxz 131 0.254415 2 N py
123 0.208207 2 N py 128 0.099799 2 N pz
132 0.082949 2 N pz 106 0.079231 1 V gxxxy
19 0.075161 1 V py 124 0.067884 2 N pz
Vector 15 Occ=1.000000D+00 E=-4.801105D-01
MO Center= -2.9D-01, -1.8D-05, 5.5D-05, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.318272 1 V dyz 33 -0.481070 1 V dyy
35 0.481239 1 V dzz 52 0.074322 1 V dyz
109 0.055607 1 V gxxyz 118 0.047601 1 V gyzzz
116 0.044757 1 V gyyyz 46 0.040748 1 V dyz
51 -0.027119 1 V dyy 53 0.027134 1 V dzz
Vector 16 Occ=1.000000D+00 E=-4.791528D-01
MO Center= -2.6D-01, -1.9D-05, 5.7D-05, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.952767 1 V dyz 35 -0.671257 1 V dzz
33 0.633945 1 V dyy 52 0.054108 1 V dyz
4 -0.046058 1 V s 126 0.045235 2 N px
109 0.041931 1 V gxxyz 53 -0.040934 1 V dzz
118 0.037647 1 V gyzzz 130 0.037524 2 N px
Vector 17 Occ=0.000000D+00 E=-3.566495D-01
MO Center= -2.6D-01, 1.4D-06, -4.1D-06, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.506395 1 V s 30 -0.372623 1 V dxx
33 0.370370 1 V dyy 35 0.220815 1 V dzz
3 -0.177126 1 V s 130 -0.134978 2 N px
126 -0.114410 2 N px 34 0.109142 1 V dyz
6 -0.105103 1 V s 15 -0.084493 1 V px
Vector 18 Occ=0.000000D+00 E=-3.277353D-01
MO Center= -1.0D-01, -1.0D-04, 3.1D-04, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.386070 1 V dxz 31 -0.451844 1 V dxy
132 -0.225033 2 N pz 128 -0.206779 2 N pz
20 -0.160158 1 V pz 124 -0.137767 2 N pz
50 0.124949 1 V dxz 131 0.073353 2 N py
127 0.067403 2 N py 136 -0.064126 2 N pz
Vector 19 Occ=0.000000D+00 E=-3.162801D-01
MO Center= 6.4D-02, 1.0D-05, -3.2D-05, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.251090 1 V dxy 32 0.407824 1 V dxz
131 -0.252184 2 N py 127 -0.234196 2 N py
19 -0.171918 1 V py 123 -0.158895 2 N py
49 0.108865 1 V dxy 16 -0.091323 1 V py
132 -0.082210 2 N pz 135 -0.077067 2 N py
Vector 20 Occ=0.000000D+00 E=-2.726922D-01
MO Center= -7.4D-01, 8.4D-05, -2.6D-04, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.538848 1 V dxx 18 -0.315476 1 V px
15 -0.268599 1 V px 33 -0.218073 1 V dyy
130 0.215993 2 N px 126 0.212655 2 N px
4 0.192937 1 V s 35 -0.179624 1 V dzz
122 0.151334 2 N px 7 0.148264 1 V s
Vector 21 Occ=0.000000D+00 E=-1.888212D-01
MO Center= -3.9D-01, -4.1D-05, 1.3D-04, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.585492 1 V pz 20 -0.747133 1 V pz
16 -0.517548 1 V py 32 0.417298 1 V dxz
26 0.355294 1 V pz 19 0.244096 1 V py
132 -0.187003 2 N pz 128 -0.162795 2 N pz
31 -0.136052 1 V dxy 136 -0.121305 2 N pz
Vector 22 Occ=0.000000D+00 E=-1.773689D-01
MO Center= -4.0D-01, -2.5D-05, 7.8D-05, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.670649 1 V py 19 -0.871560 1 V py
17 0.543812 1 V pz 31 0.442943 1 V dxy
25 0.386889 1 V py 20 -0.283490 1 V pz
131 -0.211681 2 N py 127 -0.173258 2 N py
32 0.144383 1 V dxz 135 -0.144353 2 N py
Vector 23 Occ=0.000000D+00 E=-1.210275D-01
MO Center= 9.6D-01, -1.2D-04, 3.8D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.570445 1 V px 7 0.479274 1 V s
129 -0.322547 2 N s 8 0.285861 1 V s
30 0.279840 1 V dxx 33 -0.167399 1 V dyy
35 -0.160181 1 V dzz 125 -0.158296 2 N s
27 0.153181 1 V px 4 -0.108332 1 V s
Vector 24 Occ=0.000000D+00 E=-9.818764D-02
MO Center= -2.9D+00, -7.8D-05, 2.2D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.070633 1 V s 4 -0.461157 1 V s
27 -0.412840 1 V px 24 -0.309201 1 V px
15 0.204888 1 V px 18 0.197965 1 V px
30 -0.156095 1 V dxx 133 -0.154983 2 N s
5 0.107840 1 V s 129 -0.105348 2 N s
Vector 25 Occ=0.000000D+00 E=-7.813495D-02
MO Center= -2.8D-01, -4.6D-04, 1.4D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.067720 1 V dyz 52 0.485621 1 V dyz
57 -0.366415 1 V dyy 59 0.365428 1 V dzz
34 -0.185707 1 V dyz 51 -0.167473 1 V dyy
53 0.165940 1 V dzz 40 0.097636 1 V dyz
33 0.063610 1 V dyy 35 -0.063920 1 V dzz
Vector 26 Occ=0.000000D+00 E=-7.790767D-02
MO Center= -2.7D-01, -5.9D-04, 1.9D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.732634 1 V dyz 59 -0.568736 1 V dzz
57 0.499445 1 V dyy 52 0.329675 1 V dyz
53 -0.261147 1 V dzz 51 0.220318 1 V dyy
34 -0.126428 1 V dyz 8 0.107833 1 V s
33 -0.093959 1 V dyy 35 0.090723 1 V dzz
Vector 27 Occ=0.000000D+00 E=-7.459254D-02
MO Center= 1.3D+00, 6.1D-04, -1.9D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.829667 1 V dxz 29 0.718871 1 V pz
50 0.372793 1 V dxz 55 -0.270555 1 V dxy
28 -0.234268 1 V py 20 -0.160678 1 V pz
32 -0.159892 1 V dxz 17 -0.154060 1 V pz
49 -0.121535 1 V dxy 82 -0.087873 1 V fxxz
Vector 28 Occ=0.000000D+00 E=-7.340029D-02
MO Center= 1.3D+00, 4.2D-04, -1.3D-03, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.804917 1 V dxy 28 0.757923 1 V py
49 0.363559 1 V dxy 56 0.262025 1 V dxz
29 0.247229 1 V pz 19 -0.220485 1 V py
31 -0.153138 1 V dxy 50 0.118401 1 V dxz
81 -0.101082 1 V fxxy 16 -0.075106 1 V py
Vector 29 Occ=0.000000D+00 E=-7.035062D-02
MO Center= -2.1D+00, -3.5D-04, 1.1D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.239386 1 V pz 56 1.137715 1 V dxz
29 -0.759670 1 V pz 20 -0.737536 1 V pz
50 0.427952 1 V dxz 16 -0.394321 1 V py
55 -0.367752 1 V dxy 26 0.265410 1 V pz
28 0.246273 1 V py 136 -0.246736 2 N pz
Vector 30 Occ=0.000000D+00 E=-6.750962D-02
MO Center= -2.1D+00, 3.0D-05, -5.8D-05, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.195016 1 V dxy 16 1.146813 1 V py
28 -0.771012 1 V py 19 -0.691236 1 V py
49 0.429469 1 V dxy 56 0.387019 1 V dxz
17 0.378079 1 V pz 25 0.361681 1 V py
135 -0.284566 2 N py 29 -0.249222 1 V pz
Vector 31 Occ=0.000000D+00 E=-6.379489D-02
MO Center= 1.0D+00, 3.8D-04, -1.2D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.815505 1 V dxx 57 -0.597495 1 V dyy
8 0.566706 1 V s 59 -0.532480 1 V dzz
133 -0.318652 2 N s 27 0.298135 1 V px
48 0.277605 1 V dxx 129 -0.252718 2 N s
24 0.248775 1 V px 134 -0.217780 2 N px
Vector 32 Occ=0.000000D+00 E=-4.463962D-02
MO Center= 1.8D+00, -1.0D-04, 3.0D-04, r^2= 3.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 5.587125 1 V s 7 -2.128545 1 V s
54 -1.819831 1 V dxx 57 -1.216208 1 V dyy
59 -1.182766 1 V dzz 24 -0.973551 1 V px
27 0.940984 1 V px 53 -0.505328 1 V dzz
51 -0.492129 1 V dyy 48 -0.433284 1 V dxx
Vector 33 Occ=0.000000D+00 E=-3.439663D-02
MO Center= -3.6D+00, -4.0D-05, 1.0D-04, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 7.011280 1 V s 57 -2.286364 1 V dyy
59 -2.294835 1 V dzz 54 -2.024353 1 V dxx
133 -1.952919 2 N s 24 1.928251 1 V px
27 -1.279635 1 V px 4 1.229102 1 V s
7 -0.944576 1 V s 51 -0.745044 1 V dyy
Vector 34 Occ=0.000000D+00 E=-3.352276D-04
MO Center= 1.9D-02, 2.1D-04, -6.5D-04, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 21.352223 1 V pz 20 -16.655689 1 V pz
16 -6.977186 1 V py 19 5.442502 1 V py
26 -3.023892 1 V pz 87 -1.783987 1 V fyyz
82 -1.771241 1 V fxxz 89 -1.777141 1 V fzzz
29 1.548218 1 V pz 23 -1.047973 1 V pz
Vector 35 Occ=0.000000D+00 E= 1.985117D-03
MO Center= 2.8D-02, -2.5D-05, 9.2D-05, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 21.915932 1 V py 19 -17.131487 1 V py
17 7.160547 1 V pz 20 -5.597366 1 V pz
25 -3.039747 1 V py 86 -1.822697 1 V fyyy
81 -1.808681 1 V fxxy 88 -1.815605 1 V fyzz
28 1.529014 1 V py 22 -1.074871 1 V py
Vector 36 Occ=0.000000D+00 E= 1.952416D-02
MO Center= -2.8D-01, 3.6D-05, -7.7D-05, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.954320 1 V dyz 58 -1.562176 1 V dyz
34 -0.838324 1 V dyz 51 -0.588820 1 V dyy
53 0.583005 1 V dzz 57 0.494657 1 V dyy
40 -0.447785 1 V dyz 59 -0.442342 1 V dzz
109 0.281871 1 V gxxyz 118 0.273745 1 V gyzzz
Vector 37 Occ=0.000000D+00 E= 1.962408D-02
MO Center= -2.5D-01, 3.5D-05, -1.6D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.154464 1 V dyz 59 1.077370 1 V dzz
53 -0.998711 1 V dzz 51 0.935427 1 V dyy
58 -0.922197 1 V dyz 8 -0.703691 1 V s
35 0.528107 1 V dzz 34 -0.495128 1 V dyz
57 -0.468122 1 V dyy 24 0.380951 1 V px
Vector 38 Occ=0.000000D+00 E= 2.907376D-02
MO Center= 4.5D-01, -1.9D-05, 5.6D-05, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 4.030455 1 V s 24 -2.250395 1 V px
48 -2.210688 1 V dxx 133 2.026889 2 N s
57 -1.953163 1 V dyy 59 -1.741433 1 V dzz
54 -1.010770 1 V dxx 4 -0.917905 1 V s
33 -0.820822 1 V dyy 27 0.788465 1 V px
Vector 39 Occ=0.000000D+00 E= 3.322390D-02
MO Center= -4.1D-01, 4.6D-05, -1.4D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 6.304277 1 V pz 20 -4.952043 1 V pz
50 2.828883 1 V dxz 16 -2.054928 1 V py
19 1.614236 1 V py 56 -1.445547 1 V dxz
32 -1.065488 1 V dxz 49 -0.922226 1 V dxy
38 -0.726397 1 V dxz 82 -0.661097 1 V fxxz
Vector 40 Occ=0.000000D+00 E= 3.555206D-02
MO Center= -3.6D-01, -5.2D-06, 2.9D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.001402 1 V py 19 -6.344138 1 V py
49 2.997799 1 V dxy 17 2.608863 1 V pz
20 -2.068436 1 V pz 55 -1.327916 1 V dxy
31 -1.124930 1 V dxy 50 0.977622 1 V dxz
135 -0.928488 2 N py 37 -0.803474 1 V dxy
Vector 41 Occ=0.000000D+00 E= 3.702128D-02
MO Center= -2.0D-02, -2.2D-05, 6.7D-05, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 9.617384 1 V s 7 6.549190 1 V s
57 -4.328964 1 V dyy 59 -4.301609 1 V dzz
54 -4.238996 1 V dxx 133 -3.346670 2 N s
129 -2.952111 2 N s 53 -2.271982 1 V dzz
51 -2.235836 1 V dyy 18 1.545005 1 V px
Vector 42 Occ=0.000000D+00 E= 5.456412D-02
MO Center= 1.2D+00, -1.0D-03, 3.2D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 5.831617 1 V pz 20 -4.874326 1 V pz
136 -3.060335 2 N pz 50 1.955414 1 V dxz
16 -1.903998 1 V py 26 1.760771 1 V pz
19 1.591394 1 V py 135 0.999016 2 N py
56 0.971932 1 V dxz 49 -0.638473 1 V dxy
Vector 43 Occ=0.000000D+00 E= 6.011960D-02
MO Center= 1.2D+00, 1.4D-04, 4.4D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 4.863804 1 V py 19 -4.112011 1 V py
135 -3.008226 2 N py 25 1.788601 1 V py
49 1.688216 1 V dxy 17 1.587826 1 V pz
20 -1.342432 1 V pz 55 1.075991 1 V dxy
136 -0.981884 2 N pz 26 0.583931 1 V pz
Vector 44 Occ=0.000000D+00 E= 6.047001D-02
MO Center= 1.1D+00, 8.4D-04, -3.0D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 6.818868 1 V s 7 5.048981 1 V s
54 -3.974453 1 V dxx 133 -3.831367 2 N s
134 3.404697 2 N px 4 3.374055 1 V s
59 -2.932387 1 V dzz 57 -2.917541 1 V dyy
51 -2.199652 1 V dyy 53 -2.174647 1 V dzz
Vector 45 Occ=0.000000D+00 E= 9.008355D-02
MO Center= 1.2D-01, 7.2D-05, -2.2D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 8.421742 2 N s 7 -5.869014 1 V s
24 -3.957706 1 V px 8 -2.768327 1 V s
129 -2.383328 2 N s 59 2.014302 1 V dzz
57 1.997303 1 V dyy 4 -1.294803 1 V s
18 -1.137499 1 V px 27 0.960313 1 V px
Vector 46 Occ=0.000000D+00 E= 1.725428D-01
MO Center= -2.4D-01, 1.2D-05, -3.6D-05, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.082682 1 V fxyz 83 -1.123228 1 V fxyy
85 1.123138 1 V fxzz 147 0.070726 2 N dyz
64 0.050480 1 V fxyz 40 0.041153 1 V dyz
34 0.036793 1 V dyz 52 -0.036507 1 V dyz
74 -0.033399 1 V fxyz 116 -0.030354 1 V gyyyz
Vector 47 Occ=0.000000D+00 E= 1.728916D-01
MO Center= -2.4D-01, 7.3D-06, -2.2D-05, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.244028 1 V fxyz 85 -1.607421 1 V fxzz
83 1.472057 1 V fxyy 133 0.380587 2 N s
129 -0.325082 2 N s 4 -0.148333 1 V s
134 -0.134805 2 N px 7 -0.125853 1 V s
24 -0.118586 1 V px 15 0.098224 1 V px
Vector 48 Occ=0.000000D+00 E= 1.939569D-01
MO Center= -2.9D-01, 1.1D-05, -3.4D-05, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 1.988131 1 V fyzz 17 1.937735 1 V pz
20 -1.608371 1 V pz 87 1.221161 1 V fyyz
16 -0.634975 1 V py 89 -0.633098 1 V fzzz
86 -0.588663 1 V fyyy 19 0.527070 1 V py
82 -0.137688 1 V fxxz 23 -0.095401 1 V pz
Vector 49 Occ=0.000000D+00 E= 1.940249D-01
MO Center= -2.9D-01, 1.1D-05, -3.4D-05, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 1.888067 1 V fyyz 16 1.526980 1 V py
88 -1.527082 1 V fyzz 19 -1.259915 1 V py
89 -0.688922 1 V fzzz 17 0.500391 1 V pz
20 -0.412855 1 V pz 86 0.327317 1 V fyyy
81 -0.097718 1 V fxxy 22 -0.075093 1 V py
Vector 50 Occ=0.000000D+00 E= 2.213173D-01
MO Center= -3.1D-01, -6.6D-03, 2.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 84.572148 1 V pz 20 -70.581601 1 V pz
16 -27.429224 1 V py 19 22.891867 1 V py
82 -7.723132 1 V fxxz 87 -7.491915 1 V fyyz
89 -7.452627 1 V fzzz 23 -4.240840 1 V pz
26 -3.773774 1 V pz 14 2.946348 1 V pz
Vector 51 Occ=0.000000D+00 E= 2.214198D-01
MO Center= -8.5D-01, 6.7D-03, -2.0D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 22.180072 1 V s 8 10.126467 1 V s
51 -8.415252 1 V dyy 53 -8.424791 1 V dzz
48 -6.194984 1 V dxx 54 -5.979830 1 V dxx
57 -5.984904 1 V dyy 59 -5.982545 1 V dzz
133 -5.609689 2 N s 129 -5.569059 2 N s
Vector 52 Occ=0.000000D+00 E= 2.256461D-01
MO Center= -3.3D-01, -4.2D-06, -1.3D-05, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 84.873953 1 V py 19 -70.809986 1 V py
17 27.530281 1 V pz 20 -22.968207 1 V pz
81 -7.741545 1 V fxxy 86 -7.531986 1 V fyyy
88 -7.502661 1 V fyzz 22 -4.259030 1 V py
25 -3.760184 1 V py 13 2.962143 1 V py
Vector 53 Occ=0.000000D+00 E= 2.561184D-01
MO Center= 3.9D-01, -5.5D-07, 5.6D-07, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 8.790758 2 N s 129 -6.413191 2 N s
4 -4.679324 1 V s 83 -3.872538 1 V fxyy
85 -3.816015 1 V fxzz 134 -3.777709 2 N px
15 2.601435 1 V px 36 2.264197 1 V dxx
5 2.202659 1 V s 24 -1.968671 1 V px
Vector 54 Occ=0.000000D+00 E= 3.064205D-01
MO Center= -2.3D-01, -3.0D-06, 9.2D-06, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 13.031424 1 V pz 20 -10.310998 1 V pz
16 -4.249076 1 V py 19 3.362036 1 V py
82 2.926752 1 V fxxz 50 2.905203 1 V dxz
87 -1.769239 1 V fyyz 89 -1.752034 1 V fzzz
136 -1.729334 2 N pz 132 -1.064373 2 N pz
Vector 55 Occ=0.000000D+00 E= 3.102252D-01
MO Center= -2.5D-01, -9.0D-07, 2.0D-06, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.784757 1 V py 19 -10.115333 1 V py
17 4.168875 1 V pz 20 -3.298443 1 V pz
49 3.032637 1 V dxy 81 2.919524 1 V fxxy
86 -1.729772 1 V fyyy 135 -1.727151 2 N py
88 -1.710019 1 V fyzz 131 -1.068814 2 N py
Vector 56 Occ=0.000000D+00 E= 3.227068D-01
MO Center= -9.3D-01, 3.3D-05, -1.0D-04, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 9.039916 2 N s 4 -6.873777 1 V s
48 -3.349384 1 V dxx 5 3.331221 1 V s
24 -2.913261 1 V px 18 -2.639009 1 V px
35 -2.471459 1 V dzz 33 -2.214299 1 V dyy
80 -2.039229 1 V fxxx 36 1.998258 1 V dxx
Vector 57 Occ=0.000000D+00 E= 3.594469D-01
MO Center= -2.8D-01, 3.5D-06, -1.1D-05, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 5.700772 1 V dyz 34 4.485059 1 V dyz
116 -2.346111 1 V gyyyz 118 -2.339772 1 V gyzzz
109 -2.295360 1 V gxxyz 52 -2.185309 1 V dyz
39 -2.068770 1 V dyy 41 2.069218 1 V dzz
33 -1.627369 1 V dyy 35 1.628192 1 V dzz
Vector 58 Occ=0.000000D+00 E= 3.600412D-01
MO Center= -2.8D-01, 6.4D-08, -2.6D-07, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.131546 1 V dyz 34 3.250125 1 V dyz
39 2.942156 1 V dyy 41 -2.749948 1 V dzz
33 2.388002 1 V dyy 35 -2.089773 1 V dzz
116 -1.708563 1 V gyyyz 118 -1.688747 1 V gyzzz
109 -1.663093 1 V gxxyz 52 -1.582783 1 V dyz
Vector 59 Occ=0.000000D+00 E= 3.926762D-01
MO Center= -2.7D-01, -2.8D-05, 8.7D-05, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 7.463889 1 V dxz 32 5.933771 1 V dxz
17 -4.713891 1 V pz 20 4.309663 1 V pz
107 -3.048121 1 V gxxxz 112 -3.038524 1 V gxyyz
114 -3.018743 1 V gxzzz 50 -2.524743 1 V dxz
37 -2.433572 1 V dxy 44 1.951034 1 V dxz
Vector 60 Occ=0.000000D+00 E= 4.011170D-01
MO Center= -2.3D-01, -6.2D-06, 1.9D-05, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 7.502355 1 V dxy 31 5.991117 1 V dxy
16 -5.678891 1 V py 19 5.116637 1 V py
106 -3.045483 1 V gxxxy 111 -3.050566 1 V gxyyy
113 -3.030679 1 V gxyzz 38 2.446101 1 V dxz
49 -2.371311 1 V dxy 32 1.953370 1 V dxz
Vector 61 Occ=0.000000D+00 E= 5.015576D-01
MO Center= 1.3D+00, 2.9D-05, -9.0D-05, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 11.140738 1 V s 5 -6.348766 1 V s
7 6.202710 1 V s 133 -5.876301 2 N s
51 -4.612843 1 V dyy 53 -4.606465 1 V dzz
80 4.515060 1 V fxxx 48 -3.925468 1 V dxx
15 -3.455027 1 V px 83 2.777178 1 V fxyy
Vector 62 Occ=0.000000D+00 E= 5.625209D-01
MO Center= 1.1D+00, -1.9D-04, 6.0D-04, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 7.941962 2 N s 133 -6.091635 2 N s
125 -3.450063 2 N s 18 3.013052 1 V px
4 -2.923984 1 V s 85 -2.368019 1 V fxzz
83 -2.337424 1 V fxyy 51 2.227952 1 V dyy
53 2.231584 1 V dzz 48 2.095794 1 V dxx
Vector 63 Occ=0.000000D+00 E= 5.982367D-01
MO Center= -1.1D+00, -1.3D-04, 4.1D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.726990 1 V s 4 14.916146 1 V s
48 -12.840137 1 V dxx 51 -12.387966 1 V dyy
53 -12.386979 1 V dzz 5 -8.212886 1 V s
8 6.730371 1 V s 18 5.090308 1 V px
57 -4.395943 1 V dyy 59 -4.396487 1 V dzz
Vector 64 Occ=0.000000D+00 E= 6.152503D-01
MO Center= 4.7D-01, 6.8D-05, -2.1D-04, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 67.787495 1 V pz 20 -50.084883 1 V pz
16 -22.082111 1 V py 19 16.315447 1 V py
87 -10.082642 1 V fyyz 89 -10.085052 1 V fzzz
82 -9.612726 1 V fxxz 14 3.832013 1 V pz
23 -3.739174 1 V pz 86 3.284189 1 V fyyy
Vector 65 Occ=0.000000D+00 E= 6.257378D-01
MO Center= 1.6D-01, 7.6D-07, 9.6D-07, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 75.350807 1 V py 19 -55.800363 1 V py
17 24.553356 1 V pz 20 -18.182755 1 V pz
86 -11.144802 1 V fyyy 88 -11.148294 1 V fyzz
81 -10.853280 1 V fxxy 13 4.212863 1 V py
22 -4.149487 1 V py 87 -3.628257 1 V fyyz
Vector 66 Occ=0.000000D+00 E= 6.624174D-01
MO Center= 7.8D-01, 8.2D-05, -2.5D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 52.254587 1 V pz 20 -40.022803 1 V pz
16 -17.041599 1 V py 19 13.052429 1 V py
82 -7.988511 1 V fxxz 87 -7.055607 1 V fyyz
89 -7.060909 1 V fzzz 23 -2.802488 1 V pz
81 2.605138 1 V fxxy 14 2.501447 1 V pz
Vector 67 Occ=0.000000D+00 E= 6.822812D-01
MO Center= 1.1D+00, -2.2D-05, 6.6D-05, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 39.470141 1 V py 19 -30.528350 1 V py
17 12.863428 1 V pz 20 -9.949297 1 V pz
81 -6.125392 1 V fxxy 86 -5.187532 1 V fyyy
88 -5.192356 1 V fyzz 131 2.220409 2 N py
22 -2.100803 1 V py 82 -1.996375 1 V fxxz
Vector 68 Occ=0.000000D+00 E= 7.175152D-01
MO Center= 7.1D-01, 1.2D-04, -3.8D-04, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 10.840863 2 N s 4 -9.167385 1 V s
83 -5.353354 1 V fxyy 85 -5.366685 1 V fxzz
7 -5.079326 1 V s 80 -4.287381 1 V fxxx
5 4.103772 1 V s 15 4.060763 1 V px
129 -3.959569 2 N s 36 3.578188 1 V dxx
Vector 69 Occ=0.000000D+00 E= 8.780034D-01
MO Center= 9.2D-01, 6.5D-05, -2.0D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.566013 1 V fxyz 109 -1.432924 1 V gxxyz
147 -1.265939 2 N dyz 74 -0.873255 1 V fxyz
40 0.744591 1 V dyz 34 0.616365 1 V dyz
83 -0.571261 1 V fxyy 85 0.571250 1 V fxzz
108 0.522714 1 V gxxyy 110 -0.522704 1 V gxxzz
Vector 70 Occ=0.000000D+00 E= 8.782057D-01
MO Center= 9.2D-01, 6.5D-05, -2.0D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.141260 1 V fxyz 109 -1.045877 1 V gxxyz
147 -0.922941 2 N dyz 85 -0.910084 1 V fxzz
4 -0.802298 1 V s 110 0.792241 1 V gxxzz
148 0.665950 2 N dzz 83 0.654219 1 V fxyy
108 -0.641327 1 V gxxyy 74 -0.635547 1 V fxyz
Vector 71 Occ=0.000000D+00 E= 1.000513D+00
MO Center= 3.0D-01, 3.1D-05, -9.6D-05, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 3.896345 1 V dxz 32 3.803764 1 V dxz
17 2.853534 1 V pz 114 -2.170022 1 V gxzzz
112 -2.135701 1 V gxyyz 72 -1.676721 1 V fxxz
89 -1.541269 1 V fzzz 132 -1.540793 2 N pz
87 -1.527503 1 V fyyz 82 1.448800 1 V fxxz
Vector 72 Occ=0.000000D+00 E= 1.021041D+00
MO Center= 2.7D-01, -4.1D-05, 1.2D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.591884 1 V dxy 31 3.506198 1 V dxy
16 2.757042 1 V py 113 -2.057945 1 V gxyzz
111 -2.020561 1 V gxyyy 71 -1.726591 1 V fxxy
88 -1.538292 1 V fyzz 86 -1.516455 1 V fyyy
131 -1.521176 2 N py 81 1.471681 1 V fxxy
Vector 73 Occ=0.000000D+00 E= 1.035740D+00
MO Center= -3.8D-01, -7.0D-05, 2.1D-04, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 17.139612 1 V s 133 -14.459914 2 N s
129 -13.156159 2 N s 5 -7.394248 1 V s
18 7.183322 1 V px 30 4.549764 1 V dxx
53 -4.362670 1 V dzz 80 4.366119 1 V fxxx
51 -4.332402 1 V dyy 6 -3.921475 1 V s
Vector 74 Occ=0.000000D+00 E= 1.088104D+00
MO Center= -3.0D-01, -7.2D-06, 2.2D-05, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.182088 1 V fyzz 77 1.529781 1 V fyyz
88 -1.050288 1 V fyzz 87 -0.856355 1 V fyyz
76 -0.714744 1 V fyyy 79 -0.548386 1 V fzzz
86 0.386576 1 V fyyy 112 -0.330935 1 V gxyyz
38 0.302687 1 V dxz 32 0.300648 1 V dxz
Vector 75 Occ=0.000000D+00 E= 1.088148D+00
MO Center= -3.0D-01, -7.8D-06, 2.4D-05, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.163000 1 V fyyz 78 -1.586781 1 V fyzz
87 -1.110841 1 V fyyz 79 -0.733481 1 V fzzz
88 0.671938 1 V fyzz 76 0.491131 1 V fyyy
86 -0.358743 1 V fyyy 89 0.325864 1 V fzzz
37 0.321446 1 V dxy 31 0.318789 1 V dxy
Vector 76 Occ=0.000000D+00 E= 1.103894D+00
MO Center= -3.8D-01, 2.9D-05, -8.9D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.357808 1 V fxyz 109 -1.895178 1 V gxxyz
40 1.390705 1 V dyz 34 1.378144 1 V dyz
84 -1.363199 1 V fxyz 73 -1.225305 1 V fxyy
75 1.225304 1 V fxzz 116 -0.738250 1 V gyyyz
118 -0.729250 1 V gyzzz 108 0.691790 1 V gxxyy
Vector 77 Occ=0.000000D+00 E= 1.104519D+00
MO Center= -3.8D-01, 2.8D-05, -8.6D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 2.444811 1 V fxyz 75 -1.679559 1 V fxzz
73 1.670183 1 V fxyy 109 -1.377027 1 V gxxyz
40 1.001937 1 V dyz 34 0.992923 1 V dyz
84 -0.992581 1 V fxyz 110 0.961194 1 V gxxzz
4 0.946912 1 V s 108 -0.926151 1 V gxxyy
Vector 78 Occ=0.000000D+00 E= 1.139810D+00
MO Center= -1.9D-01, 1.7D-05, -5.2D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 7.613848 1 V dyz 40 7.509851 1 V dyz
116 -5.267970 1 V gyyyz 118 -5.292081 1 V gyzzz
109 -5.195423 1 V gxxyz 33 -2.810961 1 V dyy
35 2.811178 1 V dzz 39 -2.772228 1 V dyy
41 2.773112 1 V dzz 46 2.146954 1 V dyz
Vector 79 Occ=0.000000D+00 E= 1.140346D+00
MO Center= -1.9D-01, 1.6D-05, -4.9D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 5.622547 1 V dyz 40 5.545351 1 V dyz
118 -3.937186 1 V gyzzz 35 -3.848592 1 V dzz
41 -3.866161 1 V dzz 116 -3.859986 1 V gyyyz
109 -3.839973 1 V gxxyz 33 3.765473 1 V dyy
39 3.643356 1 V dyy 119 2.654855 1 V gzzzz
Vector 80 Occ=0.000000D+00 E= 1.154298D+00
MO Center= -5.6D-01, -3.6D-05, 1.1D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 9.274652 1 V dxz 38 9.251684 1 V dxz
107 -6.723307 1 V gxxxz 17 -6.450119 1 V pz
114 -6.047577 1 V gxzzz 112 -5.995688 1 V gxyyz
20 5.278559 1 V pz 31 -3.023197 1 V dxy
37 -3.015710 1 V dxy 44 2.641434 1 V dxz
Vector 81 Occ=0.000000D+00 E= 1.158086D+00
MO Center= -5.5D-01, -2.5D-05, 7.6D-05, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 9.364531 1 V dxy 37 9.346128 1 V dxy
106 -6.747151 1 V gxxxy 16 -6.690537 1 V py
113 -6.114600 1 V gxyzz 111 -6.061122 1 V gxyyy
19 5.435096 1 V py 32 3.052509 1 V dxz
38 3.046512 1 V dxz 43 2.669239 1 V dxy
Vector 82 Occ=0.000000D+00 E= 1.198927D+00
MO Center= 3.6D-03, 1.7D-05, -5.2D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 12.506191 1 V s 5 -5.691180 1 V s
129 -5.492877 2 N s 30 5.044515 1 V dxx
51 -4.630429 1 V dyy 53 -4.642435 1 V dzz
133 -4.375544 2 N s 7 4.305943 1 V s
48 -4.301445 1 V dxx 39 -4.211081 1 V dyy
Vector 83 Occ=0.000000D+00 E= 1.357757D+00
MO Center= -2.6D-01, 1.3D-05, -4.0D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 5.260743 1 V gxyzz 112 3.753589 1 V gxyyz
111 -1.735666 1 V gxyyy 114 -1.306467 1 V gxzzz
98 -0.393525 1 V gxyzz 97 -0.277064 1 V gxyyz
20 -0.198852 1 V pz 17 0.130814 1 V pz
96 0.128522 1 V gxyyy 99 0.100499 1 V gxzzz
Vector 84 Occ=0.000000D+00 E= 1.357870D+00
MO Center= -2.6D-01, 1.3D-05, -4.1D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 5.241798 1 V gxyyz 113 -3.815171 1 V gxyzz
114 -1.755772 1 V gxzzz 111 1.245730 1 V gxyyy
97 -0.389259 1 V gxyyz 98 0.290268 1 V gxyzz
19 -0.172020 1 V py 99 0.132816 1 V gxzzz
16 0.118175 1 V py 77 0.088015 1 V fyyz
Vector 85 Occ=0.000000D+00 E= 1.363885D+00
MO Center= -2.8D-01, -1.7D-05, 5.2D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 3.063276 1 V gyyyz 118 -2.970608 1 V gyzzz
117 -0.723030 1 V gyyzz 103 0.229154 1 V gyzzz
101 -0.212705 1 V gyyyz 115 0.139454 1 V gyyyy
119 0.092840 1 V gzzzz 34 -0.065578 1 V dyz
109 0.064069 1 V gxxyz 40 -0.061837 1 V dyz
Vector 86 Occ=0.000000D+00 E= 1.363892D+00
MO Center= -2.8D-01, -1.8D-05, 5.3D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.528005 1 V gyyzz 115 -0.776022 1 V gyyyy
119 -0.729875 1 V gzzzz 116 0.523931 1 V gyyyz
118 -0.431424 1 V gyzzz 102 -0.328742 1 V gyyzz
34 -0.065641 1 V dyz 109 0.064971 1 V gxxyz
40 -0.061912 1 V dyz 104 0.060662 1 V gzzzz
Vector 87 Occ=0.000000D+00 E= 1.404636D+00
MO Center= -2.1D-01, 1.1D-05, -3.4D-05, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 21.339896 1 V s 7 17.720878 1 V s
48 -14.407195 1 V dxx 51 -14.177781 1 V dyy
53 -14.184087 1 V dzz 39 -10.937241 1 V dyy
41 -10.914268 1 V dzz 6 -10.425342 1 V s
36 -9.585203 1 V dxx 5 -8.248041 1 V s
Vector 88 Occ=0.000000D+00 E= 1.423312D+00
MO Center= 7.4D-02, 1.1D-05, -3.3D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.240709 1 V gxyyz 114 3.086074 1 V gxzzz
20 2.987417 1 V pz 17 -1.687328 1 V pz
38 -1.587328 1 V dxz 32 -1.578934 1 V dxz
82 -1.358372 1 V fxxz 72 1.283079 1 V fxxz
145 1.153968 2 N dxz 111 -1.072310 1 V gxyyy
Vector 89 Occ=0.000000D+00 E= 1.438370D+00
MO Center= 8.9D-02, 6.2D-06, -1.9D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 3.233465 1 V py 111 3.185807 1 V gxyyy
113 3.063982 1 V gxyzz 37 -1.608881 1 V dxy
31 -1.596415 1 V dxy 81 -1.572269 1 V fxxy
16 -1.437214 1 V py 112 1.155499 1 V gxyyz
144 1.149446 2 N dxy 71 1.100923 1 V fxxy
Vector 90 Occ=0.000000D+00 E= 1.443911D+00
MO Center= -7.0D-01, -2.0D-05, 6.1D-05, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 11.550833 1 V px 80 -9.560806 1 V fxxx
83 -8.417360 1 V fxyy 85 -8.408419 1 V fxzz
15 6.390469 1 V px 7 5.675482 1 V s
36 -5.655166 1 V dxx 4 5.369661 1 V s
12 5.113664 1 V px 30 -4.310688 1 V dxx
Vector 91 Occ=0.000000D+00 E= 1.507365D+00
MO Center= -2.9D-01, 2.3D-05, -6.9D-05, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 16.437171 1 V pz 82 -9.916882 1 V fxxz
87 -9.826846 1 V fyyz 89 -9.831481 1 V fzzz
14 5.732521 1 V pz 19 -5.355983 1 V py
72 -4.679644 1 V fxxz 77 -4.548181 1 V fyyz
79 -4.541155 1 V fzzz 17 3.724794 1 V pz
Vector 92 Occ=0.000000D+00 E= 1.515345D+00
MO Center= -2.8D-01, 1.6D-06, -4.8D-06, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 16.531642 1 V py 81 -9.857267 1 V fxxy
86 -9.786531 1 V fyyy 88 -9.791200 1 V fyzz
13 5.714776 1 V py 20 5.387456 1 V pz
71 -4.694750 1 V fxxy 76 -4.534272 1 V fyyy
78 -4.526861 1 V fyzz 16 3.549089 1 V py
Vector 93 Occ=0.000000D+00 E= 1.551909D+00
MO Center= 3.0D-02, -5.7D-06, 1.7D-05, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.697770 1 V gxxyz 108 -2.061466 1 V gxxyy
110 2.061690 1 V gxxzz 116 -1.237618 1 V gyyyz
118 -1.229908 1 V gyzzz 147 -1.022261 2 N dyz
40 0.579806 1 V dyz 74 0.558541 1 V fxyz
84 0.523051 1 V fxyz 34 0.516786 1 V dyz
Vector 94 Occ=0.000000D+00 E= 1.552217D+00
MO Center= 3.0D-02, -5.7D-06, 1.7D-05, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.119649 1 V gxxyz 108 2.874756 1 V gxxyy
110 -2.818307 1 V gxxzz 116 -0.905132 1 V gyyyz
118 -0.881886 1 V gyzzz 147 -0.739359 2 N dyz
129 -0.656835 2 N s 119 0.623590 1 V gzzzz
115 -0.611127 1 V gyyyy 148 0.596208 2 N dzz
Vector 95 Occ=0.000000D+00 E= 1.712213D+00
MO Center= 4.4D-01, 2.5D-06, -7.8D-06, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 11.907742 1 V px 133 -10.447489 2 N s
36 9.661979 1 V dxx 30 8.944722 1 V dxx
4 7.770159 1 V s 83 -6.332908 1 V fxyy
85 -6.346825 1 V fxzz 5 -5.203447 1 V s
12 4.734108 1 V px 15 4.418546 1 V px
Vector 96 Occ=0.000000D+00 E= 1.864595D+00
MO Center= 7.2D-01, -1.1D-05, 3.3D-05, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 21.482701 2 N s 4 -18.415886 1 V s
133 18.383531 2 N s 30 -12.828685 1 V dxx
18 -10.019453 1 V px 36 -9.915010 1 V dxx
130 -8.420877 2 N px 6 6.475879 1 V s
5 5.742607 1 V s 12 -5.369408 1 V px
Vector 97 Occ=0.000000D+00 E= 1.926551D+00
MO Center= 4.8D-01, -2.2D-04, 6.7D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 11.362065 1 V pz 17 -9.205687 1 V pz
107 3.782358 1 V gxxxz 19 -3.704584 1 V py
38 3.240850 1 V dxz 112 -3.079772 1 V gxyyz
114 -3.075911 1 V gxzzz 16 3.001503 1 V py
32 2.906744 1 V dxz 145 2.881154 2 N dxz
Vector 98 Occ=0.000000D+00 E= 1.943016D+00
MO Center= 5.0D-01, -2.8D-06, 8.8D-06, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 11.314839 1 V py 16 -9.168170 1 V py
106 3.793046 1 V gxxxy 20 3.689216 1 V pz
37 3.194844 1 V dxy 111 -3.026165 1 V gxyyy
113 -3.021686 1 V gxyzz 17 -2.989290 1 V pz
144 2.897010 2 N dxy 31 2.862021 1 V dxy
Vector 99 Occ=0.000000D+00 E= 1.948299D+00
MO Center= 1.5D+00, 2.1D-04, -6.4D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 9.598492 2 N s 133 -5.071537 2 N s
143 -4.400136 2 N dxx 125 -4.006803 2 N s
105 3.747502 1 V gxxxx 146 -2.876495 2 N dyy
148 -2.865037 2 N dzz 4 -2.830465 1 V s
5 2.827556 1 V s 36 -2.317703 1 V dxx
Vector 100 Occ=0.000000D+00 E= 2.480817D+00
MO Center= 1.5D-01, -1.2D-06, 3.6D-06, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 33.255119 2 N s 133 27.736096 2 N s
30 -22.766685 1 V dxx 18 -22.473087 1 V px
36 -21.545269 1 V dxx 4 -16.992358 1 V s
12 -10.836521 1 V px 130 -9.792211 2 N px
48 -9.237718 1 V dxx 15 -8.507798 1 V px
Vector 101 Occ=0.000000D+00 E= 2.687252D+00
MO Center= -3.4D-01, 3.8D-06, -1.2D-05, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 38.378464 1 V s 5 -24.225819 1 V s
51 -18.426333 1 V dyy 53 -18.423980 1 V dzz
48 -16.970755 1 V dxx 7 16.580739 1 V s
39 -12.685952 1 V dyy 41 -12.704918 1 V dzz
36 -9.683158 1 V dxx 6 -8.605781 1 V s
Vector 102 Occ=0.000000D+00 E= 3.156978D+00
MO Center= -2.8D-01, 1.8D-06, -5.4D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.776228 1 V dyz 34 3.682836 1 V dyz
109 -3.639564 1 V gxxyz 116 -3.612108 1 V gyyyz
118 -3.612757 1 V gyzzz 39 -1.391016 1 V dyy
41 1.395745 1 V dzz 33 -1.357186 1 V dyy
35 1.360645 1 V dzz 108 1.343834 1 V gxxyy
Vector 103 Occ=0.000000D+00 E= 3.157034D+00
MO Center= -2.8D-01, -4.4D-06, 1.3D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 2.756060 1 V dyz 34 2.687829 1 V dyz
109 -2.656728 1 V gxxyz 116 -2.635430 1 V gyyyz
118 -2.637425 1 V gyzzz 41 -2.306198 1 V dzz
35 -2.115497 1 V dzz 119 2.024569 1 V gzzzz
108 -1.951370 1 V gxxyy 110 1.647692 1 V gxxzz
Vector 104 Occ=0.000000D+00 E= 3.166393D+00
MO Center= -3.0D-01, 2.7D-05, -8.4D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -4.579485 1 V gxxxz 38 4.462058 1 V dxz
32 4.327419 1 V dxz 112 -4.221176 1 V gxyyz
114 -4.221324 1 V gxzzz 106 1.492260 1 V gxxxy
37 -1.454000 1 V dxy 31 -1.410125 1 V dxy
111 1.375491 1 V gxyyy 113 1.375704 1 V gxyzz
Vector 105 Occ=0.000000D+00 E= 3.172005D+00
MO Center= -3.1D-01, 6.4D-07, -1.7D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 -4.597757 1 V gxxxy 37 4.475802 1 V dxy
31 4.345639 1 V dxy 111 -4.227645 1 V gxyyy
113 -4.228396 1 V gxyzz 107 -1.498229 1 V gxxxz
38 1.458484 1 V dxz 32 1.416070 1 V dxz
112 -1.376902 1 V gxyyz 114 -1.377938 1 V gxzzz
Vector 106 Occ=0.000000D+00 E= 3.183380D+00
MO Center= -1.9D-01, -2.2D-05, 6.9D-05, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -6.230019 2 N s 4 5.759601 1 V s
30 4.464166 1 V dxx 36 3.874712 1 V dxx
39 -3.647284 1 V dyy 105 -3.636016 1 V gxxxx
117 3.549954 1 V gyyzz 41 -3.086116 1 V dzz
18 2.785374 1 V px 33 -2.521759 1 V dyy
Vector 107 Occ=0.000000D+00 E= 3.370251D+00
MO Center= -2.7D-01, 2.0D-05, -6.1D-05, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 27.165119 1 V pz 20 -10.412712 1 V pz
16 -8.857446 1 V py 14 7.131779 1 V pz
72 -7.076724 1 V fxxz 77 -6.960841 1 V fyyz
79 -6.961295 1 V fzzz 82 -6.649337 1 V fxxz
87 -6.567494 1 V fyyz 89 -6.567333 1 V fzzz
Vector 108 Occ=0.000000D+00 E= 3.379558D+00
MO Center= -2.6D-01, -2.2D-06, 6.7D-06, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 27.145167 1 V py 19 -10.406384 1 V py
17 8.850749 1 V pz 13 7.127812 1 V py
71 -7.072422 1 V fxxy 76 -6.958907 1 V fyyy
78 -6.959450 1 V fyzz 81 -6.642461 1 V fxxy
86 -6.560570 1 V fyyy 88 -6.560361 1 V fyzz
Vector 109 Occ=0.000000D+00 E= 3.406467D+00
MO Center= -3.1D-01, -2.6D-05, 8.1D-05, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 9.159402 1 V px 70 -8.164556 1 V fxxx
73 -7.571456 1 V fxyy 75 -7.571348 1 V fxzz
12 7.428179 1 V px 15 6.602724 1 V px
83 -5.756539 1 V fxyy 85 -5.754918 1 V fxzz
80 -5.303177 1 V fxxx 21 3.658888 1 V px
Vector 110 Occ=0.000000D+00 E= 3.719698D+00
MO Center= 1.2D+00, 1.1D-05, -3.3D-05, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.967236 1 V pz 107 1.971740 1 V gxxxz
128 -1.677441 2 N pz 124 1.219140 2 N pz
38 -0.957944 1 V dxz 32 -0.826059 1 V dxz
87 -0.792096 1 V fyyz 89 -0.792372 1 V fzzz
132 0.785397 2 N pz 82 -0.733795 1 V fxxz
Vector 111 Occ=0.000000D+00 E= 3.762720D+00
MO Center= 1.2D+00, 7.0D-07, -2.1D-06, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.923000 1 V gxxxy 16 1.865921 1 V py
127 -1.671081 2 N py 123 1.218963 2 N py
37 -0.927992 1 V dxy 31 -0.797326 1 V dxy
131 0.783100 2 N py 86 -0.754798 1 V fyyy
88 -0.755109 1 V fyzz 81 -0.694413 1 V fxxy
Vector 112 Occ=0.000000D+00 E= 4.482075D+00
MO Center= 2.2D-01, -1.6D-06, 4.8D-06, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.767903 1 V s 5 -3.359251 1 V s
95 2.276049 1 V gxxzz 93 2.163438 1 V gxxyy
129 1.835239 2 N s 126 1.445072 2 N px
6 1.300896 1 V s 105 1.285813 1 V gxxxx
51 -1.239346 1 V dyy 53 -1.240399 1 V dzz
Vector 113 Occ=0.000000D+00 E= 4.552934D+00
MO Center= -2.9D-01, 1.1D-06, -3.3D-06, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.219653 1 V fyzz 67 1.225369 1 V fyyz
78 -1.021791 1 V fyzz 66 -0.734149 1 V fyyy
77 -0.569088 1 V fyyz 69 -0.420734 1 V fzzz
88 0.372700 1 V fyzz 76 0.340487 1 V fyyy
87 0.202222 1 V fyyz 79 0.190084 1 V fzzz
Vector 114 Occ=0.000000D+00 E= 4.552937D+00
MO Center= -2.9D-01, 1.1D-06, -3.3D-06, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.210978 1 V fyyz 68 -1.244186 1 V fyzz
77 -1.021758 1 V fyyz 69 -0.742811 1 V fzzz
78 0.569195 1 V fyzz 66 0.401902 1 V fyyy
87 0.368409 1 V fyyz 79 0.340521 1 V fzzz
88 -0.211525 1 V fyzz 76 -0.189977 1 V fyyy
Vector 115 Occ=0.000000D+00 E= 4.561947D+00
MO Center= -1.2D-01, 2.6D-06, -7.9D-06, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.129092 1 V fxyz 74 -1.483736 1 V fxyz
63 -1.162512 1 V fxyy 65 1.161987 1 V fxzz
73 0.550931 1 V fxyy 75 -0.551225 1 V fxzz
94 -0.536374 1 V gxxyz 141 -0.524608 2 N dyz
84 0.354147 1 V fxyz 147 0.348990 2 N dyz
Vector 116 Occ=0.000000D+00 E= 4.562499D+00
MO Center= -1.0D-01, 3.4D-06, -1.0D-05, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.310157 1 V fxyz 63 1.589042 1 V fxyy
65 -1.522165 1 V fxzz 74 -1.096140 1 V fxyz
75 0.756545 1 V fxzz 73 -0.719613 1 V fxyy
94 -0.399319 1 V gxxyz 141 -0.400566 2 N dyz
93 -0.375386 1 V gxxyy 142 0.273591 2 N dzz
Vector 117 Occ=0.000000D+00 E= 4.566042D+00
MO Center= 1.1D+00, 4.0D-06, -1.3D-05, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.141566 1 V s 141 1.070873 2 N dyz
4 -1.002482 1 V s 64 0.852440 1 V fxyz
142 -0.761768 2 N dzz 140 0.714043 2 N dyy
65 -0.659694 1 V fxzz 147 -0.583168 2 N dyz
6 -0.517993 1 V s 63 0.511220 1 V fxyy
Vector 118 Occ=0.000000D+00 E= 4.566315D+00
MO Center= 1.2D+00, 3.5D-06, -1.1D-05, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.495757 2 N dyz 64 1.125053 1 V fxyz
147 -0.815453 2 N dyz 94 0.556596 1 V gxxyz
84 0.549146 1 V fxyz 140 -0.543166 2 N dyy
142 0.543055 2 N dzz 74 -0.428394 1 V fxyz
63 -0.407465 1 V fxyy 65 0.407125 1 V fxzz
Vector 119 Occ=0.000000D+00 E= 4.678407D+00
MO Center= 4.2D-01, -4.7D-06, 1.4D-05, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 3.819801 1 V pz 17 -2.493579 1 V pz
62 -1.691248 1 V fxxz 145 1.496424 2 N dxz
139 -1.267726 2 N dxz 19 -1.245998 1 V py
32 1.144342 1 V dxz 99 -1.141923 1 V gxzzz
72 1.121768 1 V fxxz 97 -1.121335 1 V gxyyz
Vector 120 Occ=0.000000D+00 E= 4.697825D+00
MO Center= 2.0D-01, 1.8D-06, -5.4D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 3.824838 1 V py 16 -2.686005 1 V py
61 -1.896705 1 V fxxy 144 1.386370 2 N dxy
71 1.295227 1 V fxxy 20 1.247634 1 V pz
98 -1.147551 1 V gxyzz 96 -1.120458 1 V gxyyy
91 1.059594 1 V gxxxy 138 -1.057920 2 N dxy
Vector 121 Occ=0.000000D+00 E= 4.774299D+00
MO Center= 8.9D-01, -3.3D-05, 1.0D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -28.324780 1 V s 4 27.912639 1 V s
48 -11.442291 1 V dxx 6 11.309432 1 V s
51 -10.270202 1 V dyy 53 -10.269354 1 V dzz
7 6.706537 1 V s 117 5.921315 1 V gyyzz
110 5.368077 1 V gxxzz 108 5.316758 1 V gxxyy
Vector 122 Occ=0.000000D+00 E= 4.783780D+00
MO Center= 5.9D-01, 3.2D-05, -9.9D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 1.716920 1 V fxxz 17 1.697888 1 V pz
139 -1.375931 2 N dxz 72 -1.315170 1 V fxxz
107 -1.017609 1 V gxxxz 32 0.850374 1 V dxz
38 0.702600 1 V dxz 20 -0.646869 1 V pz
145 0.599109 2 N dxz 61 -0.559861 1 V fxxy
Vector 123 Occ=0.000000D+00 E= 4.812156D+00
MO Center= 7.7D-01, -1.0D-05, 3.1D-05, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -1.516137 2 N dxy 61 1.491241 1 V fxxy
16 1.437437 1 V py 71 -1.175069 1 V fxxy
106 -1.095675 1 V gxxxy 31 0.953043 1 V dxy
37 0.778175 1 V dxy 144 0.752689 2 N dxy
86 -0.518551 1 V fyyy 88 -0.516840 1 V fyzz
Vector 124 Occ=0.000000D+00 E= 4.861954D+00
MO Center= -2.8D-01, 8.5D-06, -2.6D-05, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -3.349373 1 V gyzzz 101 3.299553 1 V gyyyz
118 1.346940 1 V gyzzz 116 -1.333536 1 V gyyyz
102 -0.234598 1 V gyyzz 94 0.146602 1 V gxxyz
117 0.091822 1 V gyyzz 109 -0.074013 1 V gxxyz
95 -0.059196 1 V gxxzz 93 0.058595 1 V gxxyy
Vector 125 Occ=0.000000D+00 E= 4.861974D+00
MO Center= -2.8D-01, 8.6D-06, -2.6D-05, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 4.939676 1 V gyyzz 117 -2.049710 1 V gyyzz
104 -0.867238 1 V gzzzz 100 -0.841645 1 V gyyyy
5 0.347530 1 V s 119 0.318754 1 V gzzzz
115 0.311868 1 V gyyyy 3 0.187416 1 V s
103 -0.175732 1 V gyzzz 101 0.136453 1 V gyyyz
Vector 126 Occ=0.000000D+00 E= 4.864323D+00
MO Center= -2.8D-01, -8.1D-06, 2.5D-05, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 5.828037 1 V gxyzz 97 3.969153 1 V gxyyz
113 -2.346600 1 V gxyzz 96 -1.927948 1 V gxyyy
112 -1.585881 1 V gxyyz 99 -1.365162 1 V gxzzz
111 0.771622 1 V gxyyy 114 0.558729 1 V gxzzz
20 -0.081700 1 V pz 17 0.070254 1 V pz
Vector 127 Occ=0.000000D+00 E= 4.864329D+00
MO Center= -2.8D-01, -8.3D-06, 2.5D-05, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.806750 1 V gxyyz 98 -4.029781 1 V gxyzz
112 -2.330888 1 V gxyyz 99 -1.949236 1 V gxzzz
113 1.630781 1 V gxyzz 96 1.304533 1 V gxyyy
114 0.787389 1 V gxzzz 111 -0.513870 1 V gxyyy
19 -0.084849 1 V py 16 0.069794 1 V py
Vector 128 Occ=0.000000D+00 E= 4.910883D+00
MO Center= -2.4D-01, 4.2D-06, -1.3D-05, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 6.100900 1 V gxxyz 109 -2.798905 1 V gxxyz
93 -2.239828 1 V gxxyy 95 2.242403 1 V gxxzz
101 -1.032615 1 V gyyyz 108 1.028620 1 V gxxyy
110 -1.027703 1 V gxxzz 103 -0.982265 1 V gyzzz
116 0.532932 1 V gyyyz 118 0.512711 1 V gyzzz
Vector 129 Occ=0.000000D+00 E= 4.911260D+00
MO Center= -2.4D-01, 3.6D-06, -1.1D-05, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.480608 1 V gxxyz 95 -3.164696 1 V gxxzz
93 2.933784 1 V gxxyy 109 -2.055493 1 V gxxyz
108 -1.482289 1 V gxxyy 110 1.315412 1 V gxxzz
101 -0.819041 1 V gyyyz 4 -0.731804 1 V s
5 0.675712 1 V s 103 -0.660602 1 V gyzzz
Vector 130 Occ=0.000000D+00 E= 4.999879D+00
MO Center= -1.2D-01, 2.2D-06, -6.7D-06, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 3.508154 1 V pz 92 -3.415452 1 V gxxxz
17 -2.788786 1 V pz 97 2.340377 1 V gxyyz
99 2.255886 1 V gxzzz 112 -1.907381 1 V gxyyz
107 1.891935 1 V gxxxz 114 -1.873750 1 V gxzzz
38 1.322978 1 V dxz 32 1.303903 1 V dxz
Vector 131 Occ=0.000000D+00 E= 5.010115D+00
MO Center= -8.3D-02, -1.9D-06, 5.7D-06, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 3.559538 1 V py 91 -3.390199 1 V gxxxy
16 -2.784909 1 V py 96 2.263763 1 V gxyyy
98 2.179858 1 V gxyzz 111 -1.894947 1 V gxyyy
106 1.854148 1 V gxxxy 113 -1.861549 1 V gxyzz
37 1.362315 1 V dxy 31 1.353159 1 V dxy
Vector 132 Occ=0.000000D+00 E= 5.057427D+00
MO Center= -7.5D-02, -4.0D-06, 1.2D-05, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 6.567865 2 N s 18 -5.079277 1 V px
30 -4.093393 1 V dxx 108 4.022675 1 V gxxyy
36 -4.001582 1 V dxx 110 3.983328 1 V gxxzz
5 -3.202052 1 V s 48 -3.179912 1 V dxx
129 2.941461 2 N s 15 -2.399428 1 V px
Vector 133 Occ=0.000000D+00 E= 5.232733D+00
MO Center= 2.6D-01, 1.9D-06, -5.7D-06, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 44.869753 1 V s 5 -37.710944 1 V s
51 -15.361683 1 V dyy 53 -15.361194 1 V dzz
48 -13.210874 1 V dxx 7 10.254716 1 V s
18 9.805113 1 V px 6 9.211133 1 V s
117 8.539621 1 V gyyzz 108 7.872955 1 V gxxyy
Vector 134 Occ=0.000000D+00 E= 5.793714D+00
MO Center= 5.5D-01, -3.1D-06, 9.5D-06, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 13.969448 1 V s 5 -12.636245 1 V s
129 -5.977319 2 N s 6 4.780988 1 V s
51 -4.474920 1 V dyy 53 -4.474656 1 V dzz
48 -4.192780 1 V dxx 117 3.584369 1 V gyyzz
36 3.530785 1 V dxx 70 -3.532116 1 V fxxx
Vector 135 Occ=0.000000D+00 E= 8.667871D+00
MO Center= -2.8D-01, 1.2D-06, -3.6D-06, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 21.016280 1 V pz 20 -12.213169 1 V pz
14 7.598702 1 V pz 16 -6.850934 1 V py
72 -4.277018 1 V fxxz 77 -4.262734 1 V fyyz
79 -4.263022 1 V fzzz 19 3.981280 1 V py
82 -3.298216 1 V fxxz 87 -3.301535 1 V fyyz
Vector 136 Occ=0.000000D+00 E= 8.676257D+00
MO Center= -2.8D-01, 3.6D-08, -1.1D-07, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 21.019602 1 V py 19 -12.217954 1 V py
13 7.598433 1 V py 17 6.851985 1 V pz
71 -4.276986 1 V fxxy 76 -4.262808 1 V fyyy
78 -4.263118 1 V fyzz 20 -3.982814 1 V pz
81 -3.297277 1 V fxxy 86 -3.300626 1 V fyyy
Vector 137 Occ=0.000000D+00 E= 8.702814D+00
MO Center= -2.5D-01, -1.2D-06, 3.8D-06, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 7.670914 1 V px 70 -4.684096 1 V fxxx
73 -4.684564 1 V fxyy 75 -4.685020 1 V fxzz
18 3.715827 1 V px 15 3.203996 1 V px
21 2.972060 1 V px 60 -2.794017 1 V fxxx
63 -2.786113 1 V fxyy 65 -2.784787 1 V fxzz
Vector 138 Occ=0.000000D+00 E= 1.001162D+01
MO Center= -2.8D-01, 5.8D-07, -1.8D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 13.422654 1 V dyz 94 -9.006838 1 V gxxyz
101 -9.011425 1 V gyyyz 103 -9.011190 1 V gyzzz
46 -8.936094 1 V dyz 109 -6.633071 1 V gxxyz
116 -6.617889 1 V gyyyz 118 -6.618067 1 V gyzzz
33 -4.175741 1 V dyy 35 4.165588 1 V dzz
Vector 139 Occ=0.000000D+00 E= 1.001198D+01
MO Center= -2.8D-01, 5.8D-07, -1.8D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 8.341119 1 V dyz 35 -6.779289 1 V dzz
33 6.643133 1 V dyy 94 -5.597042 1 V gxxyz
101 -5.600096 1 V gyyyz 103 -5.599516 1 V gyzzz
46 -5.553065 1 V dyz 104 4.534683 1 V gzzzz
93 -4.504452 1 V gxxyy 95 4.502233 1 V gxxzz
Vector 140 Occ=0.000000D+00 E= 1.004450D+01
MO Center= -2.9D-01, -7.9D-07, 2.4D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 15.273890 1 V dxz 92 -10.118845 1 V gxxxz
97 -10.145493 1 V gxyyz 99 -10.145062 1 V gxzzz
44 -9.978408 1 V dxz 107 -7.752494 1 V gxxxz
112 -7.535328 1 V gxyyz 114 -7.535665 1 V gxzzz
31 -4.981593 1 V dxy 91 3.300271 1 V gxxxy
Vector 141 Occ=0.000000D+00 E= 1.005262D+01
MO Center= -2.9D-01, -6.4D-07, 2.0D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 15.272008 1 V dxy 91 -10.118645 1 V gxxxy
96 -10.145148 1 V gxyyy 98 -10.144634 1 V gxyzz
43 -9.978537 1 V dxy 106 -7.749480 1 V gxxxy
111 -7.534042 1 V gxyyy 113 -7.534416 1 V gxyzz
32 4.980978 1 V dxz 92 -3.300203 1 V gxxxz
Vector 142 Occ=0.000000D+00 E= 1.052846D+01
MO Center= -2.9D-01, -1.6D-07, 4.9D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 11.304521 1 V dxx 102 7.354563 1 V gyyzz
42 -6.573266 1 V dxx 90 -5.951696 1 V gxxxx
33 -5.806293 1 V dyy 35 -5.727700 1 V dzz
117 5.442395 1 V gyyzz 129 -5.309956 2 N s
105 -4.648644 1 V gxxxx 4 4.029190 1 V s
Vector 143 Occ=0.000000D+00 E= 1.189547D+01
MO Center= -2.9D-01, -1.1D-07, 3.3D-07, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 26.633034 1 V s 5 -21.809225 1 V s
4 20.715355 1 V s 30 17.091819 1 V dxx
33 14.755291 1 V dyy 35 14.728831 1 V dzz
36 11.251051 1 V dxx 39 9.512793 1 V dyy
41 9.510225 1 V dzz 93 -8.574924 1 V gxxyy
Vector 144 Occ=0.000000D+00 E= 1.256858D+01
MO Center= 1.4D+00, 7.9D-10, -2.3D-09, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 8.291569 2 N s 125 6.930318 2 N s
140 -3.226822 2 N dyy 142 -3.224939 2 N dzz
137 -3.204488 2 N dxx 146 -2.604429 2 N dyy
148 -2.605407 2 N dzz 143 -2.329763 2 N dxx
4 -2.247482 1 V s 18 -1.932902 1 V px
Vector 145 Occ=0.000000D+00 E= 5.018891D+01
MO Center= 1.3D+00, 1.8D-09, -5.5D-09, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.225603 1 V s 129 8.942470 2 N s
4 6.739946 1 V s 33 6.670394 1 V dyy
35 6.670449 1 V dzz 3 -5.764016 1 V s
2 -5.468138 1 V s 125 5.225676 2 N s
30 4.574973 1 V dxx 121 -4.308725 2 N s
Vector 146 Occ=0.000000D+00 E= 5.080639D+01
MO Center= -2.0D-01, -1.2D-09, 3.7D-09, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 43.506314 1 V s 4 41.615183 1 V s
30 29.554715 1 V dxx 33 27.845600 1 V dyy
35 27.845758 1 V dzz 2 -21.541691 1 V s
3 -21.385898 1 V s 5 -15.086254 1 V s
93 -10.662416 1 V gxxyy 95 -10.662518 1 V gxxzz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.971305D+02
MO Center= -2.8D-01, 2.5D-11, -7.6D-11, r^2= 1.7D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.981031 1 V s 2 -0.201296 1 V s
Vector 2 Occ=1.000000D+00 E=-2.244722D+01
MO Center= -2.8D-01, -2.1D-08, 6.5D-08, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.956690 1 V s 1 0.212403 1 V s
4 -0.143607 1 V s 5 0.137195 1 V s
6 -0.111050 1 V s 30 -0.041743 1 V dxx
36 -0.040682 1 V dxx 3 -0.040329 1 V s
39 -0.032578 1 V dyy 41 -0.032709 1 V dzz
Vector 3 Occ=1.000000D+00 E=-1.897487D+01
MO Center= -2.8D-01, -5.1D-09, 1.5D-08, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.000606 1 V px
Vector 4 Occ=1.000000D+00 E=-1.894586D+01
MO Center= -2.8D-01, 2.4D-08, -7.5D-08, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.951100 1 V pz 10 -0.310095 1 V py
Vector 5 Occ=1.000000D+00 E=-1.894367D+01
MO Center= -2.8D-01, -2.3D-09, 7.1D-09, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.951083 1 V py 11 0.310090 1 V pz
Vector 6 Occ=1.000000D+00 E=-1.458673D+01
MO Center= 1.4D+00, -4.7D-08, 1.4D-07, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.559156 2 N s 121 0.458266 2 N s
129 0.055765 2 N s
Vector 7 Occ=1.000000D+00 E=-2.811977D+00
MO Center= -2.8D-01, 7.3D-07, -2.2D-06, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.700568 1 V s 4 -0.272029 1 V s
30 0.200034 1 V dxx 6 -0.152327 1 V s
35 0.151683 1 V dzz 33 0.149101 1 V dyy
5 -0.110031 1 V s 36 0.062273 1 V dxx
39 0.056936 1 V dyy 41 0.056927 1 V dzz
Vector 8 Occ=1.000000D+00 E=-1.897510D+00
MO Center= -2.7D-01, 7.6D-07, -2.3D-06, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.009370 1 V px 18 0.041466 1 V px
125 0.041117 2 N s
Vector 9 Occ=1.000000D+00 E=-1.817686D+00
MO Center= -2.8D-01, -7.8D-07, 2.4D-06, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.957139 1 V pz 13 -0.311979 1 V py
17 -0.167880 1 V pz 20 0.141072 1 V pz
16 0.054723 1 V py 19 -0.045984 1 V py
Vector 10 Occ=1.000000D+00 E=-1.816125D+00
MO Center= -2.8D-01, 1.5D-07, -4.7D-07, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.957873 1 V py 14 0.312218 1 V pz
16 -0.158782 1 V py 19 0.134199 1 V py
17 -0.051753 1 V pz 20 0.043740 1 V pz
Vector 11 Occ=1.000000D+00 E=-9.277905D-01
MO Center= 1.2D+00, -1.5D-06, 4.5D-06, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.591963 2 N s 129 0.314009 2 N s
121 -0.194678 2 N s 12 -0.176103 1 V px
30 0.153142 1 V dxx 120 -0.126452 2 N s
3 -0.096676 1 V s 35 -0.080542 1 V dzz
33 -0.075664 1 V dyy 4 0.055135 1 V s
Vector 12 Occ=1.000000D+00 E=-5.276186D-01
MO Center= 1.1D+00, 1.4D-04, -4.4D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.504060 1 V dxx 126 -0.369034 2 N px
122 -0.263954 2 N px 129 -0.264763 2 N s
130 -0.224281 2 N px 35 -0.220827 1 V dzz
33 -0.211804 1 V dyy 133 -0.171799 2 N s
125 -0.128948 2 N s 3 -0.083770 1 V s
Vector 13 Occ=1.000000D+00 E=-5.246398D-01
MO Center= 9.8D-01, -7.1D-07, 2.9D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.649716 1 V dxy 127 0.351842 2 N py
131 0.295610 2 N py 123 0.240106 2 N py
32 0.211840 1 V dxz 128 0.114717 2 N pz
132 0.096383 2 N pz 19 0.082980 1 V py
106 0.077932 1 V gxxxy 124 0.078286 2 N pz
Vector 14 Occ=0.000000D+00 E=-4.155614D-01
MO Center= 8.2D-01, -1.7D-04, 5.3D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.818760 1 V dxz 128 0.302051 2 N pz
132 0.277607 2 N pz 31 -0.266953 1 V dxy
124 0.206243 2 N pz 127 -0.098484 2 N py
131 -0.090513 2 N py 50 0.089815 1 V dxz
107 0.074461 1 V gxxxz 123 -0.067246 2 N py
Vector 15 Occ=0.000000D+00 E=-3.270486D-01
MO Center= -5.2D-01, -6.3D-05, 1.9D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.614940 1 V s 30 -0.303779 1 V dxx
35 0.291108 1 V dzz 33 0.287271 1 V dyy
3 -0.135538 1 V s 15 -0.124718 1 V px
7 0.094384 1 V s 5 -0.085349 1 V s
6 -0.079574 1 V s 129 -0.072571 2 N s
Vector 16 Occ=0.000000D+00 E=-2.773693D-01
MO Center= -2.6D-01, -2.4D-04, 7.3D-04, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.349595 1 V dxy 32 0.439947 1 V dxz
131 -0.189653 2 N py 49 0.176411 1 V dxy
127 -0.172325 2 N py 16 -0.169144 1 V py
19 -0.123330 1 V py 123 -0.116568 2 N py
37 0.089633 1 V dxy 135 -0.089116 2 N py
Vector 17 Occ=0.000000D+00 E=-2.734884D-01
MO Center= -2.9D-01, -1.0D-04, 3.1D-04, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.972741 1 V dyz 35 -0.669885 1 V dzz
33 0.658958 1 V dyy 52 0.148177 1 V dyz
40 0.107546 1 V dyz 53 -0.104420 1 V dzz
51 0.097965 1 V dyy 41 -0.073677 1 V dzz
39 0.073262 1 V dyy 46 0.055731 1 V dyz
Vector 18 Occ=0.000000D+00 E=-2.732993D-01
MO Center= -2.9D-01, 2.5D-04, -7.6D-04, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.329051 1 V dyz 33 -0.486434 1 V dyy
35 0.486499 1 V dzz 52 0.205690 1 V dyz
40 0.148452 1 V dyz 46 0.076542 1 V dyz
51 -0.075283 1 V dyy 53 0.075266 1 V dzz
39 -0.054343 1 V dyy 41 0.054346 1 V dzz
Vector 19 Occ=0.000000D+00 E=-2.614121D-01
MO Center= -2.3D-01, 1.8D-03, -5.4D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.201857 1 V dxz 31 -0.391797 1 V dxy
17 -0.270388 1 V pz 132 -0.194301 2 N pz
50 0.178278 1 V dxz 128 -0.170420 2 N pz
124 -0.115237 2 N pz 20 -0.107863 1 V pz
136 -0.101828 2 N pz 16 0.088471 1 V py
Vector 20 Occ=0.000000D+00 E=-2.570934D-01
MO Center= -8.0D-01, -1.5D-03, 4.7D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.619318 1 V dxx 18 -0.291202 1 V px
33 -0.276406 1 V dyy 15 -0.252705 1 V px
35 -0.241098 1 V dzz 130 0.197113 2 N px
126 0.180185 2 N px 7 0.137067 1 V s
122 0.130144 2 N px 24 -0.122204 1 V px
Vector 21 Occ=0.000000D+00 E=-1.647522D-01
MO Center= -3.4D-01, -4.1D-05, 1.2D-04, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.706696 1 V py 19 -0.967478 1 V py
31 0.610018 1 V dxy 17 0.554734 1 V pz
25 0.448884 1 V py 20 -0.314121 1 V pz
131 -0.232276 2 N py 32 0.198720 1 V dxz
127 -0.173233 2 N py 135 -0.170413 2 N py
Vector 22 Occ=0.000000D+00 E=-1.530642D-01
MO Center= -2.9D-01, -1.3D-04, 4.1D-04, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.678923 1 V pz 20 -0.997948 1 V pz
32 0.717064 1 V dxz 16 -0.548318 1 V py
26 0.465050 1 V pz 19 0.326255 1 V py
132 -0.268381 2 N pz 31 -0.233581 1 V dxy
136 -0.214433 2 N pz 128 -0.195497 2 N pz
Vector 23 Occ=0.000000D+00 E=-1.148809D-01
MO Center= 1.2D+00, 5.1D-05, -1.5D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.581738 1 V px 7 0.571972 1 V s
8 0.394108 1 V s 129 -0.368258 2 N s
30 0.302710 1 V dxx 33 -0.206616 1 V dyy
133 -0.196580 2 N s 35 -0.193506 1 V dzz
27 0.165313 1 V px 4 -0.138279 1 V s
Vector 24 Occ=0.000000D+00 E=-9.442418D-02
MO Center= -3.0D+00, -3.9D-04, 6.8D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.168995 1 V s 27 -0.460427 1 V px
4 -0.390042 1 V s 24 -0.314186 1 V px
18 0.246523 1 V px 15 0.230508 1 V px
133 -0.191019 2 N s 30 -0.185586 1 V dxx
7 0.176059 1 V s 129 -0.162226 2 N s
Vector 25 Occ=0.000000D+00 E=-7.279425D-02
MO Center= 1.2D+00, -1.0D-03, 3.2D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.135316 1 V dxy 49 0.492908 1 V dxy
28 0.478255 1 V py 56 0.365131 1 V dxz
19 -0.302506 1 V py 31 -0.246508 1 V dxy
50 0.158728 1 V dxz 29 0.152135 1 V pz
81 -0.126341 1 V fxxy 16 0.121489 1 V py
Vector 26 Occ=0.000000D+00 E=-7.078932D-02
MO Center= 1.3D+00, 2.5D-03, 8.5D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.055732 1 V dxz 29 0.587227 1 V pz
50 0.436658 1 V dxz 55 -0.337239 1 V dxy
32 -0.232408 1 V dxz 28 -0.190386 1 V py
20 -0.188987 1 V pz 49 -0.139277 1 V dxy
82 -0.118933 1 V fxxz 31 0.074366 1 V dxy
Vector 27 Occ=0.000000D+00 E=-7.069102D-02
MO Center= -2.8D-01, -1.8D-03, -3.8D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.166409 1 V dyz 57 -0.416293 1 V dyy
59 0.416118 1 V dzz 52 0.343912 1 V dyz
34 -0.314155 1 V dyz 51 -0.123333 1 V dyy
53 0.122212 1 V dzz 35 -0.112409 1 V dzz
33 0.111820 1 V dyy 40 0.025165 1 V dyz
Vector 28 Occ=0.000000D+00 E=-6.922166D-02
MO Center= -2.8D-01, -1.3D-04, 7.9D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.836483 1 V dyz 57 0.642274 1 V dyy
59 -0.529604 1 V dzz 52 0.236721 1 V dyz
34 -0.214830 1 V dyz 51 0.182597 1 V dyy
35 0.153446 1 V dzz 53 -0.149221 1 V dzz
33 -0.147582 1 V dyy 8 -0.115105 1 V s
Vector 29 Occ=0.000000D+00 E=-6.469349D-02
MO Center= -1.9D+00, 2.0D-04, -2.2D-04, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.825810 1 V py 19 -1.176796 1 V py
28 -0.991239 1 V py 55 0.856455 1 V dxy
17 0.598704 1 V pz 20 -0.386346 1 V pz
25 0.365164 1 V py 29 -0.323001 1 V pz
49 0.316330 1 V dxy 135 -0.279773 2 N py
Vector 30 Occ=0.000000D+00 E=-6.279231D-02
MO Center= -2.0D+00, 1.7D-03, -4.6D-03, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.694978 1 V pz 20 -1.086463 1 V pz
56 1.004623 1 V dxz 29 -0.946217 1 V pz
16 -0.546723 1 V py 26 0.441352 1 V pz
50 0.370300 1 V dxz 19 0.349854 1 V py
136 -0.339672 2 N pz 55 -0.327578 1 V dxy
Vector 31 Occ=0.000000D+00 E=-6.180104D-02
MO Center= 8.4D-01, -1.2D-03, 3.7D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.846659 1 V dxx 59 -0.613449 1 V dzz
57 -0.549483 1 V dyy 8 0.513926 1 V s
133 -0.297875 2 N s 27 0.269075 1 V px
48 0.257285 1 V dxx 24 0.214227 1 V px
129 -0.207128 2 N s 134 -0.199698 2 N px
Vector 32 Occ=0.000000D+00 E=-4.143059D-02
MO Center= 1.9D+00, 1.7D-04, -6.1D-04, r^2= 4.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 6.856040 1 V s 54 -2.181979 1 V dxx
7 -2.022795 1 V s 59 -1.688728 1 V dzz
57 -1.676569 1 V dyy 24 -0.807917 1 V px
27 0.792806 1 V px 51 -0.703488 1 V dyy
53 -0.688921 1 V dzz 48 -0.627630 1 V dxx
Vector 33 Occ=0.000000D+00 E=-3.113204D-02
MO Center= -3.4D+00, -4.2D-05, 2.7D-04, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 6.617537 1 V s 133 -2.339517 2 N s
57 -2.314457 1 V dyy 59 -2.314677 1 V dzz
24 2.236909 1 V px 54 -2.003945 1 V dxx
27 -1.429597 1 V px 4 1.294759 1 V s
53 -0.804678 1 V dzz 51 -0.794386 1 V dyy
Vector 34 Occ=0.000000D+00 E= 7.369778D-03
MO Center= 1.0D-01, -9.3D-05, 1.4D-05, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 23.158978 1 V py 19 -18.148649 1 V py
17 7.389782 1 V pz 20 -5.791063 1 V pz
25 -3.034462 1 V py 86 -1.926152 1 V fyyy
88 -1.926125 1 V fyzz 81 -1.874366 1 V fxxy
28 1.508538 1 V py 22 -1.146760 1 V py
Vector 35 Occ=0.000000D+00 E= 7.994587D-03
MO Center= 8.6D-02, -3.4D-05, 1.5D-04, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 23.661995 1 V pz 20 -18.551733 1 V pz
16 -7.550154 1 V py 19 5.919527 1 V py
26 -3.046898 1 V pz 87 -1.968545 1 V fyyz
89 -1.965499 1 V fzzz 82 -1.929746 1 V fxxz
29 1.510661 1 V pz 23 -1.171822 1 V pz
Vector 36 Occ=0.000000D+00 E= 3.416589D-02
MO Center= -2.6D-01, 3.0D-05, -2.9D-05, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.957057 1 V dyz 58 -1.403282 1 V dyz
34 -1.093135 1 V dyz 53 0.723295 1 V dzz
51 -0.712710 1 V dyy 40 -0.642067 1 V dyz
57 0.543728 1 V dyy 59 -0.485816 1 V dzz
33 0.410758 1 V dyy 35 -0.391499 1 V dzz
Vector 37 Occ=0.000000D+00 E= 3.519344D-02
MO Center= 1.3D-02, 2.4D-05, -1.6D-06, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 4.480019 1 V s 57 -2.619226 1 V dyy
7 1.891808 1 V s 54 -1.604028 1 V dxx
59 -1.486783 1 V dzz 52 1.181258 1 V dyz
53 -1.170493 1 V dzz 48 -1.161878 1 V dxx
33 -1.130881 1 V dyy 24 -0.940921 1 V px
Vector 38 Occ=0.000000D+00 E= 3.592332D-02
MO Center= 1.5D-01, 7.9D-05, -1.8D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.805803 1 V s 59 -2.156493 1 V dzz
48 -1.938407 1 V dxx 24 -1.771690 1 V px
133 1.419156 2 N s 57 -1.384342 1 V dyy
54 -1.104181 1 V dxx 35 -0.998631 1 V dzz
52 -0.768314 1 V dyz 7 0.734074 1 V s
Vector 39 Occ=0.000000D+00 E= 3.690904D-02
MO Center= -3.7D-01, -5.0D-05, -3.6D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 9.753196 1 V py 19 -7.774407 1 V py
17 3.157083 1 V pz 49 3.034787 1 V dxy
20 -2.516649 1 V pz 55 -1.304392 1 V dxy
31 -1.210856 1 V dxy 135 -0.992562 2 N py
50 0.981766 1 V dxz 81 -0.933603 1 V fxxy
Vector 40 Occ=0.000000D+00 E= 3.863834D-02
MO Center= -3.0D-01, 3.2D-04, -1.0D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 8.982849 1 V pz 20 -7.157662 1 V pz
50 3.169385 1 V dxz 16 -2.904457 1 V py
19 2.314209 1 V py 32 -1.275184 1 V dxz
56 -1.224207 1 V dxz 136 -1.195485 2 N pz
49 -1.025437 1 V dxy 38 -0.918225 1 V dxz
Vector 41 Occ=0.000000D+00 E= 3.949986D-02
MO Center= 1.4D-02, -3.3D-04, 1.1D-03, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 8.073900 1 V s 7 6.110987 1 V s
59 -3.805876 1 V dzz 54 -3.647024 1 V dxx
57 -3.534389 1 V dyy 133 -3.336659 2 N s
129 -2.937809 2 N s 51 -2.258813 1 V dyy
53 -1.872990 1 V dzz 18 1.466898 1 V px
Vector 42 Occ=0.000000D+00 E= 5.897683D-02
MO Center= 1.1D+00, 1.8D-04, 4.5D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.529069 1 V py 19 -3.031308 1 V py
135 -2.982519 2 N py 25 1.904026 1 V py
49 1.665295 1 V dxy 17 1.144705 1 V pz
55 1.082610 1 V dxy 20 -0.983334 1 V pz
136 -0.968273 2 N pz 26 0.618162 1 V pz
Vector 43 Occ=0.000000D+00 E= 6.200829D-02
MO Center= 9.8D-01, 1.3D-03, -4.7D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 6.763551 1 V s 7 5.065613 1 V s
54 -4.052279 1 V dxx 133 -3.547213 2 N s
4 3.301472 1 V s 134 3.274114 2 N px
57 -2.862608 1 V dyy 59 -2.863019 1 V dzz
51 -2.293403 1 V dyy 53 -2.297597 1 V dzz
Vector 44 Occ=0.000000D+00 E= 6.439986D-02
MO Center= 1.1D+00, -1.4D-03, 4.4D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.914234 2 N pz 17 -2.500195 1 V pz
20 2.210962 1 V pz 26 -1.921502 1 V pz
50 -1.438384 1 V dxz 56 -1.153147 1 V dxz
135 -0.946358 2 N py 16 0.813008 1 V py
19 -0.718847 1 V py 25 0.623966 1 V py
Vector 45 Occ=0.000000D+00 E= 9.678976D-02
MO Center= 1.7D-01, 4.2D-05, -8.8D-05, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 9.200985 2 N s 7 -6.571961 1 V s
24 -4.055267 1 V px 8 -3.170621 1 V s
129 -2.474334 2 N s 57 2.206195 1 V dyy
59 2.207206 1 V dzz 4 -1.734114 1 V s
18 -1.270594 1 V px 134 -1.230215 2 N px
Vector 46 Occ=0.000000D+00 E= 1.788296D-01
MO Center= -2.7D-01, -9.3D-07, 2.1D-06, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.123851 1 V fxyz 83 -1.127740 1 V fxyy
85 1.128016 1 V fxzz 74 -0.071840 1 V fxyz
34 0.059132 1 V dyz 147 0.056516 2 N dyz
52 -0.055588 1 V dyz 40 0.052146 1 V dyz
64 0.047469 1 V fxyz 116 -0.037302 1 V gyyyz
Vector 47 Occ=0.000000D+00 E= 1.805602D-01
MO Center= -2.6D-01, -1.9D-05, 5.9D-05, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.255214 1 V fxyz 83 1.605225 1 V fxyy
85 -1.517833 1 V fxzz 7 -0.218584 1 V s
129 0.143664 2 N s 8 -0.119511 1 V s
53 0.094776 1 V dzz 57 0.074459 1 V dyy
54 0.065146 1 V dxx 33 0.064072 1 V dyy
Vector 48 Occ=0.000000D+00 E= 2.054661D-01
MO Center= -2.9D-01, 1.3D-05, -4.6D-05, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 1.939656 1 V fyyz 88 -1.414821 1 V fyzz
89 -0.644185 1 V fzzz 86 0.476834 1 V fyyy
16 -0.063610 1 V py 19 0.056134 1 V py
77 -0.052763 1 V fyyz 78 0.037932 1 V fyzz
67 0.028751 1 V fyyz
Vector 49 Occ=0.000000D+00 E= 2.066132D-01
MO Center= -2.9D-01, 1.5D-06, 3.1D-07, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.553081 1 V pz 20 -2.143467 1 V pz
88 2.009042 1 V fyzz 87 1.193213 1 V fyyz
16 -0.826813 1 V py 19 0.694072 1 V py
89 -0.696928 1 V fzzz 86 -0.572714 1 V fyyy
82 -0.193177 1 V fxxz 23 -0.126160 1 V pz
Vector 50 Occ=0.000000D+00 E= 2.304767D-01
MO Center= -9.4D-01, 7.1D-05, 4.5D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 22.308535 1 V s 8 10.129101 1 V s
51 -8.548233 1 V dyy 53 -8.557457 1 V dzz
48 -6.467685 1 V dxx 129 -6.161694 2 N s
54 -5.980536 1 V dxx 57 -6.001301 1 V dyy
59 -5.997590 1 V dzz 4 5.110225 1 V s
Vector 51 Occ=0.000000D+00 E= 2.344831D-01
MO Center= -3.4D-01, -2.0D-04, -6.0D-05, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 86.258192 1 V py 19 -71.954143 1 V py
17 28.181462 1 V pz 20 -23.508302 1 V pz
81 -7.979800 1 V fxxy 86 -7.706635 1 V fyyy
88 -7.708715 1 V fyzz 22 -4.312373 1 V py
25 -3.747831 1 V py 13 3.017752 1 V py
Vector 52 Occ=0.000000D+00 E= 2.352388D-01
MO Center= -3.3D-01, 1.2D-04, -3.6D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 86.411368 1 V pz 20 -72.065441 1 V pz
16 -28.232636 1 V py 19 23.545361 1 V py
82 -7.950392 1 V fxxz 87 -7.775721 1 V fyyz
89 -7.717445 1 V fzzz 23 -4.320455 1 V pz
26 -3.731741 1 V pz 14 3.027984 1 V pz
Vector 53 Occ=0.000000D+00 E= 2.608664D-01
MO Center= 4.3D-01, -2.6D-06, 1.0D-05, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 8.698703 2 N s 129 -5.897602 2 N s
4 -5.013246 1 V s 85 -3.900144 1 V fxzz
83 -3.872193 1 V fxyy 134 -3.761663 2 N px
15 2.485783 1 V px 5 2.302990 1 V s
36 2.209224 1 V dxx 24 -1.803784 1 V px
Vector 54 Occ=0.000000D+00 E= 3.126376D-01
MO Center= -2.4D-01, 8.3D-06, -2.6D-05, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.037862 1 V py 19 -11.182337 1 V py
17 4.536112 1 V pz 20 -3.613393 1 V pz
49 3.012050 1 V dxy 81 2.830725 1 V fxxy
86 -1.843277 1 V fyyy 88 -1.837883 1 V fyzz
135 -1.730337 2 N py 131 -1.068362 2 N py
Vector 55 Occ=0.000000D+00 E= 3.138398D-01
MO Center= -2.6D-01, 3.2D-05, -1.0D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 12.819233 1 V pz 20 -10.171964 1 V pz
16 -4.144856 1 V py 19 3.288923 1 V py
50 3.017899 1 V dxz 82 2.953251 1 V fxxz
87 -1.734367 1 V fyyz 89 -1.720911 1 V fzzz
136 -1.697736 2 N pz 132 -1.094980 2 N pz
Vector 56 Occ=0.000000D+00 E= 3.334224D-01
MO Center= -8.9D-01, -1.3D-06, 5.9D-06, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 9.588118 2 N s 4 -7.612193 1 V s
5 3.679235 1 V s 48 -3.046779 1 V dxx
24 -2.956316 1 V px 18 -2.760278 1 V px
35 -2.349438 1 V dzz 33 -2.325555 1 V dyy
80 -2.178603 1 V fxxx 36 2.035211 1 V dxx
Vector 57 Occ=0.000000D+00 E= 3.909541D-01
MO Center= -2.8D-01, 8.4D-06, -2.2D-05, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 5.897745 1 V dyz 34 4.589688 1 V dyz
116 -2.499760 1 V gyyyz 118 -2.498761 1 V gyzzz
109 -2.421826 1 V gxxyz 39 -2.168282 1 V dyy
41 2.169016 1 V dzz 52 -2.119885 1 V dyz
33 -1.687309 1 V dyy 35 1.688029 1 V dzz
Vector 58 Occ=0.000000D+00 E= 3.919459D-01
MO Center= -2.8D-01, 2.7D-06, -7.9D-06, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.332246 1 V dyz 34 3.371008 1 V dyz
41 -2.957222 1 V dzz 39 2.933685 1 V dyy
33 2.291382 1 V dyy 35 -2.292459 1 V dzz
116 -1.834893 1 V gyyyz 118 -1.833059 1 V gyzzz
109 -1.779076 1 V gxxyz 52 -1.559680 1 V dyz
Vector 59 Occ=0.000000D+00 E= 4.104452D-01
MO Center= -2.2D-01, 5.3D-06, -1.3D-05, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 7.646992 1 V dxy 16 -6.626429 1 V py
31 6.088546 1 V dxy 19 5.852932 1 V py
106 -3.138767 1 V gxxxy 111 -3.153092 1 V gxyyy
113 -3.153969 1 V gxyzz 38 2.488311 1 V dxz
49 -2.393748 1 V dxy 17 -2.156762 1 V pz
Vector 60 Occ=0.000000D+00 E= 4.137435D-01
MO Center= -2.1D-01, -6.9D-06, 2.0D-05, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 7.682992 1 V dxz 17 -6.573022 1 V pz
32 6.122891 1 V dxz 20 5.842685 1 V pz
112 -3.164436 1 V gxyyz 114 -3.168913 1 V gxzzz
107 -3.146909 1 V gxxxz 37 -2.500158 1 V dxy
50 -2.366338 1 V dxz 16 2.138297 1 V py
Vector 61 Occ=0.000000D+00 E= 5.071076D-01
MO Center= 1.3D+00, -3.7D-06, 1.2D-05, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 10.412219 1 V s 5 -5.988319 1 V s
7 5.351903 1 V s 133 -5.273613 2 N s
80 4.581849 1 V fxxx 51 -4.152566 1 V dyy
53 -4.172895 1 V dzz 48 -3.616986 1 V dxx
15 -3.504558 1 V px 85 2.902342 1 V fxzz
Vector 62 Occ=0.000000D+00 E= 5.707492D-01
MO Center= 1.2D+00, 5.5D-06, -1.6D-05, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 8.128669 2 N s 133 -6.746659 2 N s
125 -3.538524 2 N s 18 3.146006 1 V px
83 -2.160203 1 V fxyy 85 -2.164744 1 V fxzz
143 -1.890136 2 N dxx 24 1.833011 1 V px
36 1.774212 1 V dxx 146 -1.728627 2 N dyy
Vector 63 Occ=0.000000D+00 E= 6.084937D-01
MO Center= -1.1D+00, 1.4D-05, -1.3D-06, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.739040 1 V s 4 15.228463 1 V s
48 -13.079671 1 V dxx 51 -12.540845 1 V dyy
53 -12.545992 1 V dzz 5 -8.394285 1 V s
8 6.762713 1 V s 18 4.923931 1 V px
129 -4.430217 2 N s 57 -4.405006 1 V dyy
Vector 64 Occ=0.000000D+00 E= 6.332534D-01
MO Center= 4.1D-01, -1.1D-05, -6.6D-06, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 66.999734 1 V py 19 -49.024316 1 V py
17 21.684258 1 V pz 20 -15.866257 1 V pz
86 -10.220029 1 V fyyy 88 -10.220245 1 V fyzz
81 -9.807037 1 V fxxy 13 3.896968 1 V py
22 -3.751098 1 V py 87 -3.307657 1 V fyyz
Vector 65 Occ=0.000000D+00 E= 6.374264D-01
MO Center= 2.1D-01, 5.1D-05, -1.6D-04, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 72.192279 1 V pz 20 -52.991593 1 V pz
16 -23.398739 1 V py 19 17.175811 1 V py
87 -10.924423 1 V fyyz 89 -10.926939 1 V fzzz
82 -10.630806 1 V fxxz 14 4.146531 1 V pz
23 -4.032763 1 V pz 86 3.540364 1 V fyyy
Vector 66 Occ=0.000000D+00 E= 6.828613D-01
MO Center= 8.3D-01, -1.6D-06, 1.5D-06, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 48.779788 1 V py 19 -37.082378 1 V py
17 15.895549 1 V pz 20 -12.083593 1 V pz
81 -7.664003 1 V fxxy 86 -6.739508 1 V fyyy
88 -6.740282 1 V fyzz 22 -2.658050 1 V py
82 -2.497192 1 V fxxz 13 2.392610 1 V py
Vector 67 Occ=0.000000D+00 E= 6.951926D-01
MO Center= 1.0D+00, 6.9D-05, -2.1D-04, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 40.717111 1 V pz 20 -31.160197 1 V pz
16 -13.246090 1 V py 19 10.137180 1 V py
82 -6.423771 1 V fxxz 87 -5.526721 1 V fyyz
89 -5.529828 1 V fzzz 23 -2.206557 1 V pz
132 2.171109 2 N pz 81 2.089956 1 V fxxy
Vector 68 Occ=0.000000D+00 E= 7.269536D-01
MO Center= 6.5D-01, -8.4D-05, 2.6D-04, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 -10.526163 2 N s 4 9.904828 1 V s
7 5.578499 1 V s 83 5.500451 1 V fxyy
85 5.494499 1 V fxzz 5 -4.496536 1 V s
80 4.507388 1 V fxxx 15 -4.174833 1 V px
51 -3.906804 1 V dyy 53 -3.907150 1 V dzz
Vector 69 Occ=0.000000D+00 E= 9.044697D-01
MO Center= 9.4D-01, -1.8D-05, 5.5D-05, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.507493 1 V fxyz 109 -1.509125 1 V gxxyz
147 -1.276583 2 N dyz 40 0.855490 1 V dyz
74 -0.829833 1 V fxyz 34 0.728423 1 V dyz
83 -0.549332 1 V fxyy 85 0.549367 1 V fxzz
108 0.549956 1 V gxxyy 110 -0.549982 1 V gxxzz
Vector 70 Occ=0.000000D+00 E= 9.076340D-01
MO Center= 9.4D-01, -3.5D-05, 1.1D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.099978 1 V fxyz 109 -1.097005 1 V gxxyz
147 -0.928689 2 N dyz 83 0.801887 1 V fxyy
108 -0.779675 1 V gxxyy 110 0.725586 1 V gxxzz
85 -0.707382 1 V fxzz 148 0.648390 2 N dzz
146 -0.625853 2 N dyy 40 0.610301 1 V dyz
Vector 71 Occ=0.000000D+00 E= 1.033208D+00
MO Center= 3.1D-01, 1.8D-05, -5.3D-05, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.712237 1 V dxy 31 3.631915 1 V dxy
16 3.369247 1 V py 111 -2.081024 1 V gxyyy
113 -2.073213 1 V gxyzz 86 -1.766971 1 V fyyy
88 -1.773608 1 V fyzz 71 -1.712424 1 V fxxy
131 -1.540932 2 N py 144 1.289448 2 N dxy
Vector 72 Occ=0.000000D+00 E= 1.041680D+00
MO Center= 3.0D-01, -1.3D-06, 3.7D-06, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 3.573962 1 V dxz 32 3.493582 1 V dxz
17 3.024106 1 V pz 112 -2.016497 1 V gxyyz
114 -2.008262 1 V gxzzz 72 -1.710992 1 V fxxz
89 -1.700504 1 V fzzz 87 -1.692012 1 V fyyz
132 -1.551224 2 N pz 145 1.290255 2 N dxz
Vector 73 Occ=0.000000D+00 E= 1.054639D+00
MO Center= -3.3D-01, 3.4D-05, -1.1D-04, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 17.914035 1 V s 133 -14.640640 2 N s
129 -13.489289 2 N s 5 -7.753916 1 V s
18 7.507784 1 V px 30 4.817188 1 V dxx
51 -4.697562 1 V dyy 53 -4.705714 1 V dzz
80 4.336963 1 V fxxx 6 -4.095623 1 V s
Vector 74 Occ=0.000000D+00 E= 1.138932D+00
MO Center= -4.3D-01, -5.1D-05, 1.5D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.378542 1 V fxyz 109 -2.201520 1 V gxxyz
34 1.686999 1 V dyz 40 1.680742 1 V dyz
84 -1.379581 1 V fxyz 73 -1.196237 1 V fxyy
75 1.196231 1 V fxzz 116 -0.940611 1 V gyyyz
118 -0.935560 1 V gyzzz 108 0.779226 1 V gxxyy
Vector 75 Occ=0.000000D+00 E= 1.139087D+00
MO Center= -4.3D-01, -5.9D-05, 1.8D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 2.390182 1 V fxyz 73 1.687137 1 V fxyy
75 -1.688401 1 V fxzz 109 -1.566181 1 V gxxyz
34 1.197620 1 V dyz 40 1.193387 1 V dyz
108 -1.110664 1 V gxxyy 110 1.100696 1 V gxxzz
84 -0.975163 1 V fxyz 35 -0.873510 1 V dzz
Vector 76 Occ=0.000000D+00 E= 1.145637D+00
MO Center= -3.1D-01, 8.7D-05, -2.7D-04, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.165534 1 V fyyz 78 -1.587682 1 V fyzz
87 -1.046328 1 V fyyz 88 0.755215 1 V fyzz
79 -0.724673 1 V fzzz 76 0.520503 1 V fyyy
89 0.346236 1 V fzzz 112 -0.301870 1 V gxyyz
86 -0.260555 1 V fyyy 111 -0.174891 1 V gxyyy
Vector 77 Occ=0.000000D+00 E= 1.145894D+00
MO Center= -3.1D-01, 8.9D-05, -2.7D-04, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.170975 1 V fyzz 77 1.571470 1 V fyyz
88 -1.037356 1 V fyzz 87 -0.787804 1 V fyyz
76 -0.719473 1 V fyyy 79 -0.536886 1 V fzzz
86 0.356612 1 V fyyy 112 -0.260941 1 V gxyyz
113 -0.243460 1 V gxyzz 89 0.228986 1 V fzzz
Vector 78 Occ=0.000000D+00 E= 1.172773D+00
MO Center= -5.6D-01, 9.2D-06, -2.9D-05, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 9.229398 1 V dxy 37 9.173451 1 V dxy
106 -6.751353 1 V gxxxy 16 -6.519816 1 V py
111 -5.971029 1 V gxyyy 113 -5.974676 1 V gxyzz
19 5.147961 1 V py 32 3.000877 1 V dxz
38 2.982691 1 V dxz 43 2.611675 1 V dxy
Vector 79 Occ=0.000000D+00 E= 1.174365D+00
MO Center= -5.5D-01, -3.8D-06, 1.6D-05, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 9.289221 1 V dxz 38 9.233343 1 V dxz
107 -6.752434 1 V gxxxz 17 -6.542137 1 V pz
112 -6.013292 1 V gxyyz 114 -6.022639 1 V gxzzz
20 5.262701 1 V pz 31 -3.020318 1 V dxy
37 -3.002144 1 V dxy 44 2.628162 1 V dxz
Vector 80 Occ=0.000000D+00 E= 1.181738D+00
MO Center= -1.7D-01, -3.9D-05, 1.2D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 7.481957 1 V dyz 40 7.307646 1 V dyz
116 -5.212711 1 V gyyyz 118 -5.221022 1 V gyzzz
109 -5.104293 1 V gxxyz 33 -2.746577 1 V dyy
35 2.746572 1 V dzz 39 -2.682662 1 V dyy
41 2.682503 1 V dzz 46 2.073416 1 V dyz
Vector 81 Occ=0.000000D+00 E= 1.182386D+00
MO Center= -1.7D-01, -4.5D-05, 1.4D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 5.495569 1 V dyz 40 5.368957 1 V dyz
118 -3.846021 1 V gyzzz 116 -3.816315 1 V gyyyz
33 3.736703 1 V dyy 35 -3.748530 1 V dzz
109 -3.748373 1 V gxxyz 41 -3.686851 1 V dzz
39 3.625918 1 V dyy 115 -2.608415 1 V gyyyy
Vector 82 Occ=0.000000D+00 E= 1.211927D+00
MO Center= -7.2D-03, 2.1D-05, -6.6D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 11.874286 1 V s 5 -5.443367 1 V s
129 -5.331120 2 N s 30 5.210443 1 V dxx
36 4.421319 1 V dxx 51 -4.274683 1 V dyy
53 -4.269078 1 V dzz 133 -4.230507 2 N s
41 -4.034981 1 V dzz 39 -4.013104 1 V dyy
Vector 83 Occ=0.000000D+00 E= 1.379696D+00
MO Center= -2.5D-01, 2.8D-06, -8.6D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 5.238712 1 V gxyyz 113 -3.835006 1 V gxyzz
114 -1.754697 1 V gxzzz 111 1.252423 1 V gxyyy
97 -0.412492 1 V gxyyz 98 0.299001 1 V gxyzz
99 0.137107 1 V gxzzz 77 0.109076 1 V fyyz
96 -0.100811 1 V gxyyy 78 -0.084019 1 V fyzz
Vector 84 Occ=0.000000D+00 E= 1.380112D+00
MO Center= -2.5D-01, 2.3D-06, -7.0D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 5.246177 1 V gxyzz 112 3.811198 1 V gxyyz
111 -1.747062 1 V gxyyy 114 -1.276099 1 V gxzzz
98 -0.412436 1 V gxyzz 97 -0.297981 1 V gxyyz
96 0.136747 1 V gxyyy 78 0.116570 1 V fyzz
99 0.101527 1 V gxzzz 87 -0.086818 1 V fyyz
Vector 85 Occ=0.000000D+00 E= 1.395890D+00
MO Center= -2.8D-01, -9.3D-06, 2.8D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.357814 1 V gyyzz 116 0.982178 1 V gyyyz
118 -0.955849 1 V gyzzz 115 -0.729597 1 V gyyyy
119 -0.720180 1 V gzzzz 102 -0.338325 1 V gyyzz
103 0.079298 1 V gyzzz 101 -0.072429 1 V gyyyz
104 0.059396 1 V gzzzz 100 0.056950 1 V gyyyy
Vector 86 Occ=0.000000D+00 E= 1.396017D+00
MO Center= -2.8D-01, -8.6D-06, 2.6D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 2.914990 1 V gyyyz 118 -2.892200 1 V gyzzz
117 -1.432634 1 V gyyzz 115 0.260671 1 V gyyyy
119 0.244678 1 V gzzzz 103 0.230268 1 V gyzzz
101 -0.224279 1 V gyyyz 4 0.182763 1 V s
7 0.141519 1 V s 102 0.132934 1 V gyyzz
Vector 87 Occ=0.000000D+00 E= 1.425282D+00
MO Center= -3.0D-01, -2.2D-05, 7.2D-05, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 21.346418 1 V s 7 18.010663 1 V s
48 -14.707251 1 V dxx 51 -14.363116 1 V dyy
53 -14.367415 1 V dzz 39 -11.160162 1 V dyy
41 -11.134196 1 V dzz 6 -10.657366 1 V s
36 -10.152343 1 V dxx 5 -8.224732 1 V s
Vector 88 Occ=0.000000D+00 E= 1.449283D+00
MO Center= 7.0D-02, -1.6D-07, 5.6D-07, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.261257 1 V gxyyy 113 3.238600 1 V gxyzz
19 2.990954 1 V py 31 -1.743479 1 V dxy
37 -1.750308 1 V dxy 16 -1.616605 1 V py
81 -1.394037 1 V fxxy 71 1.230053 1 V fxxy
144 1.137405 2 N dxy 112 1.084647 1 V gxyyz
Vector 89 Occ=0.000000D+00 E= 1.452156D+00
MO Center= 7.5D-02, -4.7D-06, 1.4D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.231729 1 V gxyyz 114 3.214178 1 V gxzzz
20 2.967184 1 V pz 17 -1.697870 1 V pz
32 -1.681227 1 V dxz 38 -1.688209 1 V dxz
82 -1.331010 1 V fxxz 72 1.242654 1 V fxxz
145 1.143562 2 N dxz 111 -1.054976 1 V gxyyy
Vector 90 Occ=0.000000D+00 E= 1.459375D+00
MO Center= -6.2D-01, 9.0D-06, -2.7D-05, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 11.524130 1 V px 80 -9.487262 1 V fxxx
83 -8.327900 1 V fxyy 85 -8.325230 1 V fxzz
15 6.459735 1 V px 12 5.158881 1 V px
36 -4.891128 1 V dxx 7 4.565670 1 V s
4 4.266888 1 V s 73 -4.269193 1 V fxyy
Vector 91 Occ=0.000000D+00 E= 1.540807D+00
MO Center= -2.8D-01, 1.9D-05, -4.1D-05, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 16.137197 1 V pz 82 -9.327872 1 V fxxz
87 -9.203377 1 V fyyz 89 -9.205393 1 V fzzz
19 -7.678927 1 V py 14 5.446691 1 V pz
72 -4.497969 1 V fxxz 81 4.439176 1 V fxxy
77 -4.370037 1 V fyyz 79 -4.366804 1 V fzzz
Vector 92 Occ=0.000000D+00 E= 1.540837D+00
MO Center= -2.8D-01, -5.1D-06, -4.6D-06, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 16.117806 1 V py 81 -9.323429 1 V fxxy
86 -9.193581 1 V fyyy 88 -9.193565 1 V fyzz
20 7.673983 1 V pz 13 5.442983 1 V py
71 -4.507316 1 V fxxy 82 -4.438571 1 V fxxz
76 -4.365178 1 V fyyy 78 -4.364880 1 V fyzz
Vector 93 Occ=0.000000D+00 E= 1.572253D+00
MO Center= 4.3D-02, 1.2D-06, -3.6D-06, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.641434 1 V gxxyz 108 -2.058605 1 V gxxyy
110 2.058551 1 V gxxzz 116 -1.269506 1 V gyyyz
118 -1.260265 1 V gyzzz 147 -1.023357 2 N dyz
40 0.619323 1 V dyz 74 0.612107 1 V fxyz
34 0.557650 1 V dyz 84 0.502276 1 V fxyz
Vector 94 Occ=0.000000D+00 E= 1.572943D+00
MO Center= 4.6D-02, 3.7D-06, -1.1D-05, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.113417 1 V gxxyz 108 2.844918 1 V gxxyy
110 -2.791383 1 V gxxzz 116 -0.941115 1 V gyyyz
118 -0.906928 1 V gyzzz 147 -0.748853 2 N dyz
115 -0.649582 1 V gyyyy 119 0.616540 1 V gzzzz
146 -0.522127 2 N dyy 148 0.503971 2 N dzz
Vector 95 Occ=0.000000D+00 E= 1.723881D+00
MO Center= 4.4D-01, -2.1D-06, 6.3D-06, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 11.497812 1 V px 133 -9.680525 2 N s
36 9.383157 1 V dxx 30 8.529578 1 V dxx
4 6.871340 1 V s 83 -6.329611 1 V fxyy
85 -6.329812 1 V fxzz 5 -4.874013 1 V s
12 4.545601 1 V px 15 4.365914 1 V px
Vector 96 Occ=0.000000D+00 E= 1.879836D+00
MO Center= 7.9D-01, -5.7D-06, 1.7D-05, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 21.380611 2 N s 133 19.342632 2 N s
4 -19.003923 1 V s 30 -13.248376 1 V dxx
18 -10.788431 1 V px 36 -10.242544 1 V dxx
130 -8.619731 2 N px 6 6.657545 1 V s
5 5.932988 1 V s 12 -5.685896 1 V px
Vector 97 Occ=0.000000D+00 E= 1.953365D+00
MO Center= 4.8D-01, 4.1D-07, -9.7D-07, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 11.558716 1 V py 16 -9.234490 1 V py
20 3.767480 1 V pz 106 3.770291 1 V gxxxy
37 3.212199 1 V dxy 111 -3.054338 1 V gxyyy
113 -3.051931 1 V gxyzz 17 -3.009906 1 V pz
31 2.879212 1 V dxy 144 2.870529 2 N dxy
Vector 98 Occ=0.000000D+00 E= 1.954278D+00
MO Center= 1.4D+00, 2.4D-04, -7.4D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 11.013364 2 N s 143 -4.363670 2 N dxx
125 -4.270715 2 N s 4 -3.951370 1 V s
133 -3.930703 2 N s 105 3.890469 1 V gxxxx
5 3.146739 1 V s 146 -3.017540 2 N dyy
148 -3.016628 2 N dzz 36 -2.874688 1 V dxx
Vector 99 Occ=0.000000D+00 E= 1.957256D+00
MO Center= 4.8D-01, -2.3D-04, 6.9D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 11.481475 1 V pz 17 -9.177637 1 V pz
107 3.786810 1 V gxxxz 19 -3.742338 1 V py
38 3.186153 1 V dxz 112 -3.036244 1 V gxyyz
114 -3.032750 1 V gxzzz 16 2.991421 1 V py
145 2.874917 2 N dxz 32 2.852838 1 V dxz
Vector 100 Occ=0.000000D+00 E= 2.496928D+00
MO Center= 1.5D-01, -4.1D-07, 1.2D-06, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 32.756249 2 N s 133 27.367864 2 N s
30 -22.638754 1 V dxx 18 -22.233875 1 V px
36 -21.529078 1 V dxx 4 -16.043736 1 V s
12 -10.746720 1 V px 130 -9.643825 2 N px
48 -9.470860 1 V dxx 15 -8.523074 1 V px
Vector 101 Occ=0.000000D+00 E= 2.709501D+00
MO Center= -3.4D-01, 1.4D-06, -4.1D-06, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 38.563062 1 V s 5 -24.442441 1 V s
51 -18.317721 1 V dyy 53 -18.316698 1 V dzz
48 -16.744248 1 V dxx 7 16.357506 1 V s
39 -12.477266 1 V dyy 41 -12.483307 1 V dzz
36 -9.296733 1 V dxx 6 -8.354117 1 V s
Vector 102 Occ=0.000000D+00 E= 3.210442D+00
MO Center= -3.1D-01, -9.1D-08, 2.5D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 -4.563527 1 V gxxxy 37 4.408275 1 V dxy
31 4.291623 1 V dxy 111 -4.176963 1 V gxyyy
113 -4.177365 1 V gxyzz 107 -1.484317 1 V gxxxz
38 1.433832 1 V dxz 32 1.395892 1 V dxz
112 -1.358214 1 V gxyyz 114 -1.358767 1 V gxzzz
Vector 103 Occ=0.000000D+00 E= 3.211123D+00
MO Center= -3.1D-01, -3.3D-05, 1.0D-04, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -4.572933 1 V gxxxz 38 4.413127 1 V dxz
32 4.295082 1 V dxz 112 -4.177302 1 V gxyyz
114 -4.178432 1 V gxzzz 106 1.487382 1 V gxxxy
37 -1.435393 1 V dxy 31 -1.396997 1 V dxy
111 1.358574 1 V gxyyy 113 1.360138 1 V gxyzz
Vector 104 Occ=0.000000D+00 E= 3.224644D+00
MO Center= -1.9D-01, 3.7D-05, -1.1D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 6.689011 1 V s 129 -6.082837 2 N s
30 4.198253 1 V dxx 41 -3.753810 1 V dzz
117 3.760012 1 V gyyzz 36 3.562025 1 V dxx
105 -3.509320 1 V gxxxx 39 -3.314263 1 V dyy
5 -3.225719 1 V s 18 2.763661 1 V px
Vector 105 Occ=0.000000D+00 E= 3.235606D+00
MO Center= -2.8D-01, 2.3D-06, -5.5D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.538852 1 V dyz 34 3.456594 1 V dyz
109 -3.452991 1 V gxxyz 116 -3.404730 1 V gyyyz
118 -3.404630 1 V gyzzz 39 -1.483993 1 V dyy
33 -1.441630 1 V dyy 41 1.432919 1 V dzz
108 1.420805 1 V gxxyy 110 -1.425344 1 V gxxzz
Vector 106 Occ=0.000000D+00 E= 3.235626D+00
MO Center= -2.8D-01, -9.0D-07, 1.1D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 2.900446 1 V dyz 34 2.832688 1 V dyz
109 -2.830008 1 V gxxyz 116 -2.790051 1 V gyyyz
118 -2.789776 1 V gyzzz 39 2.187099 1 V dyy
33 2.003980 1 V dyy 115 -1.920664 1 V gyyyy
110 1.752464 1 V gxxzz 108 -1.675446 1 V gxxyy
Vector 107 Occ=0.000000D+00 E= 3.424248D+00
MO Center= -2.7D-01, 2.8D-05, -8.5D-05, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 27.364156 1 V pz 20 -10.778302 1 V pz
16 -8.949965 1 V py 14 7.094701 1 V pz
72 -7.043751 1 V fxxz 77 -6.919121 1 V fyyz
79 -6.918570 1 V fzzz 82 -6.571222 1 V fxxz
87 -6.488923 1 V fyyz 89 -6.489041 1 V fzzz
Vector 108 Occ=0.000000D+00 E= 3.425741D+00
MO Center= -2.6D-01, -1.4D-06, 4.2D-06, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 27.367306 1 V py 19 -10.797081 1 V py
17 8.951320 1 V pz 13 7.090485 1 V py
71 -7.042484 1 V fxxy 76 -6.914850 1 V fyyy
78 -6.914341 1 V fyzz 81 -6.566211 1 V fxxy
86 -6.481708 1 V fyyy 88 -6.481835 1 V fyzz
Vector 109 Occ=0.000000D+00 E= 3.431348D+00
MO Center= -3.1D-01, -3.0D-05, 9.3D-05, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 8.987356 1 V px 70 -8.128475 1 V fxxx
73 -7.524562 1 V fxyy 75 -7.525021 1 V fxzz
12 7.365380 1 V px 15 6.571203 1 V px
83 -5.689768 1 V fxyy 85 -5.690376 1 V fxzz
80 -5.254888 1 V fxxx 21 3.669917 1 V px
Vector 110 Occ=0.000000D+00 E= 3.761434D+00
MO Center= 1.2D+00, 2.3D-08, -5.6D-08, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.968775 1 V gxxxy 16 1.816539 1 V py
127 -1.678385 2 N py 123 1.219928 2 N py
37 -0.928803 1 V dxy 31 -0.800139 1 V dxy
131 0.771789 2 N py 86 -0.763054 1 V fyyy
88 -0.763199 1 V fyzz 81 -0.700190 1 V fxxy
Vector 111 Occ=0.000000D+00 E= 3.785669D+00
MO Center= 1.2D+00, -2.3D-06, 7.1D-06, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.933921 1 V gxxxz 17 1.764654 1 V pz
128 -1.670146 2 N pz 124 1.222317 2 N pz
38 -0.912999 1 V dxz 32 -0.784588 1 V dxz
132 0.770248 2 N pz 87 -0.740426 1 V fyyz
89 -0.740709 1 V fzzz 82 -0.678604 1 V fxxz
Vector 112 Occ=0.000000D+00 E= 4.517582D+00
MO Center= 2.4D-01, 3.0D-06, -9.2D-06, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 4.180009 1 V s 5 -3.621578 1 V s
93 2.282574 1 V gxxyy 95 2.253038 1 V gxxzz
129 1.753476 2 N s 126 1.527982 2 N px
105 1.382500 1 V gxxxx 51 -1.374095 1 V dyy
53 -1.373674 1 V dzz 6 1.276875 1 V s
Vector 113 Occ=0.000000D+00 E= 4.611239D+00
MO Center= 1.3D+00, -2.2D-06, 6.8D-06, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.582097 2 N dyz 147 -0.882253 2 N dyz
94 0.702182 1 V gxxyz 140 -0.576789 2 N dyy
142 0.576805 2 N dzz 84 0.363756 1 V fxyz
40 0.339265 1 V dyz 146 0.321651 2 N dyy
148 -0.321649 2 N dzz 34 0.296535 1 V dyz
Vector 114 Occ=0.000000D+00 E= 4.619226D+00
MO Center= 1.3D+00, -2.8D-06, 8.7D-06, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.144828 1 V s 141 -1.145294 2 N dyz
4 -0.992406 1 V s 140 -0.807992 2 N dyy
142 0.762731 2 N dzz 147 0.638890 2 N dyz
6 -0.539636 1 V s 94 -0.528925 1 V gxxyz
48 0.496245 1 V dxx 148 -0.440497 2 N dzz
Vector 115 Occ=0.000000D+00 E= 4.638527D+00
MO Center= -2.8D-01, 2.4D-06, -7.3D-06, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.434450 1 V fxyz 63 1.663974 1 V fxyy
65 -1.663329 1 V fxzz 74 -1.107557 1 V fxyz
75 0.769665 1 V fxzz 73 -0.744088 1 V fxyy
84 0.397786 1 V fxyz 83 0.294921 1 V fxyy
85 -0.248800 1 V fxzz 94 -0.207167 1 V gxxyz
Vector 116 Occ=0.000000D+00 E= 4.638653D+00
MO Center= -2.9D-01, 2.1D-06, -6.6D-06, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.334399 1 V fxyz 74 -1.519692 1 V fxyz
63 -1.219803 1 V fxyy 65 1.219804 1 V fxzz
73 0.555912 1 V fxyy 75 -0.555963 1 V fxzz
84 0.533392 1 V fxyz 94 -0.305282 1 V gxxyz
83 -0.195191 1 V fxyy 85 0.195094 1 V fxzz
Vector 117 Occ=0.000000D+00 E= 4.672124D+00
MO Center= -2.9D-01, -5.2D-07, 1.6D-06, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.049550 1 V fyyz 68 -1.497623 1 V fyzz
77 -0.924511 1 V fyyz 69 -0.684346 1 V fzzz
78 0.677460 1 V fyzz 66 0.495568 1 V fyyy
87 0.334972 1 V fyyz 79 0.309358 1 V fzzz
88 -0.243365 1 V fyzz 76 -0.222112 1 V fyyy
Vector 118 Occ=0.000000D+00 E= 4.672148D+00
MO Center= -2.9D-01, -5.1D-07, 1.6D-06, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.051928 1 V fyzz 67 1.490068 1 V fyyz
78 -0.926804 1 V fyzz 66 -0.681913 1 V fyyy
77 -0.670463 1 V fyyz 69 -0.503083 1 V fzzz
88 0.334653 1 V fyzz 76 0.307108 1 V fyyy
87 0.244628 1 V fyyz 79 0.229141 1 V fzzz
Vector 119 Occ=0.000000D+00 E= 4.719924D+00
MO Center= 6.8D-01, -8.0D-07, 2.4D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 3.656038 1 V py 16 -2.138946 1 V py
144 1.580302 2 N dxy 138 -1.484377 2 N dxy
61 -1.396137 1 V fxxy 31 1.260173 1 V dxy
20 1.192086 1 V pz 96 -1.129367 1 V gxyyy
98 -1.132790 1 V gxyzz 37 1.078260 1 V dxy
Vector 120 Occ=0.000000D+00 E= 4.730844D+00
MO Center= 5.2D-01, -3.7D-06, 1.1D-05, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 3.709619 1 V pz 17 -2.292050 1 V pz
62 -1.569625 1 V fxxz 145 1.525153 2 N dxz
139 -1.361542 2 N dxz 19 -1.209562 1 V py
32 1.169524 1 V dxz 97 -1.145363 1 V gxyyz
99 -1.149830 1 V gxzzz 92 1.019047 1 V gxxxz
Vector 121 Occ=0.000000D+00 E= 4.792970D+00
MO Center= 9.6D-01, -3.0D-06, 9.3D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -26.737414 1 V s 4 26.040826 1 V s
6 10.927497 1 V s 48 -10.831722 1 V dxx
51 -9.603124 1 V dyy 53 -9.603237 1 V dzz
7 6.259519 1 V s 117 5.554749 1 V gyyzz
108 4.971685 1 V gxxyy 110 4.950339 1 V gxxzz
Vector 122 Occ=0.000000D+00 E= 4.831006D+00
MO Center= 3.4D-01, 6.5D-06, -2.0D-05, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.997649 1 V py 61 1.961723 1 V fxxy
71 -1.446132 1 V fxxy 19 -1.183961 1 V py
138 -1.159381 2 N dxy 106 -0.957015 1 V gxxxy
31 0.693841 1 V dxy 17 0.651337 1 V pz
62 0.639614 1 V fxxz 37 0.571828 1 V dxy
Vector 123 Occ=0.000000D+00 E= 4.839402D+00
MO Center= 4.9D-01, 1.2D-05, -3.8D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.823972 1 V pz 62 1.831969 1 V fxxz
72 -1.368512 1 V fxxz 139 -1.286887 2 N dxz
107 -1.008672 1 V gxxxz 20 -0.895391 1 V pz
32 0.786881 1 V dxz 38 0.644977 1 V dxz
16 -0.594713 1 V py 61 -0.597331 1 V fxxy
Vector 124 Occ=0.000000D+00 E= 4.930152D+00
MO Center= -2.8D-01, -6.7D-08, 1.9D-07, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.717419 1 V gxyyz 98 -4.143306 1 V gxyzz
112 -2.278513 1 V gxyyz 99 -1.907829 1 V gxzzz
113 1.655086 1 V gxyzz 96 1.374721 1 V gxyyy
114 0.761677 1 V gxzzz 111 -0.544953 1 V gxyyy
67 0.025191 1 V fyyz
Vector 125 Occ=0.000000D+00 E= 4.930222D+00
MO Center= -2.8D-01, -6.3D-08, 1.9D-07, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 5.721554 1 V gxyzz 97 4.130489 1 V gxyyz
113 -2.282812 1 V gxyzz 96 -1.903686 1 V gxyyy
112 -1.642862 1 V gxyyz 99 -1.387532 1 V gxzzz
111 0.757741 1 V gxyyy 114 0.557442 1 V gxzzz
17 0.026533 1 V pz 68 0.026507 1 V fyzz
Vector 126 Occ=0.000000D+00 E= 4.952206D+00
MO Center= -2.8D-01, -1.0D-06, 3.2D-06, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 4.108012 1 V gyyzz 103 -1.894352 1 V gyzzz
101 1.845701 1 V gyyyz 117 -1.649934 1 V gyyzz
118 0.758571 1 V gyzzz 116 -0.733247 1 V gyyyz
104 -0.701552 1 V gzzzz 100 -0.694657 1 V gyyyy
119 0.274612 1 V gzzzz 115 0.270914 1 V gyyyy
Vector 127 Occ=0.000000D+00 E= 4.952221D+00
MO Center= -2.8D-01, -1.1D-06, 3.2D-06, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 -2.788542 1 V gyyzz 103 -2.761438 1 V gyzzz
101 2.742662 1 V gyyyz 117 1.125174 1 V gyyzz
118 1.102566 1 V gyzzz 116 -1.092938 1 V gyyyz
104 0.488126 1 V gzzzz 100 0.463457 1 V gyyyy
119 -0.189724 1 V gzzzz 115 -0.176952 1 V gyyyy
Vector 128 Occ=0.000000D+00 E= 4.963953D+00
MO Center= -2.4D-01, -4.7D-06, 1.4D-05, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 6.134549 1 V gxxyz 109 -2.772057 1 V gxxyz
93 -2.220308 1 V gxxyy 95 2.221746 1 V gxxzz
101 -1.031446 1 V gyyyz 108 1.003811 1 V gxxyy
110 -1.003422 1 V gxxzz 103 -0.989215 1 V gyzzz
116 0.550467 1 V gyyyz 118 0.533522 1 V gyzzz
Vector 129 Occ=0.000000D+00 E= 4.964035D+00
MO Center= -2.4D-01, -6.4D-06, 2.0D-05, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.439790 1 V gxxyz 93 3.106297 1 V gxxyy
95 -3.025463 1 V gxxzz 109 -2.007446 1 V gxxyz
110 1.470823 1 V gxxzz 108 -1.301614 1 V gxxyy
101 -0.802197 1 V gyyyz 103 -0.659985 1 V gyzzz
104 0.523710 1 V gzzzz 100 -0.485974 1 V gyyyy
Vector 130 Occ=0.000000D+00 E= 5.050427D+00
MO Center= -1.3D-01, -3.7D-08, 7.7D-08, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 3.477842 1 V py 91 -3.424940 1 V gxxxy
16 -2.788010 1 V py 96 2.292244 1 V gxyyy
98 2.277630 1 V gxyzz 111 -1.891221 1 V gxyyy
106 1.876195 1 V gxxxy 113 -1.885451 1 V gxyzz
37 1.307617 1 V dxy 31 1.296489 1 V dxy
Vector 131 Occ=0.000000D+00 E= 5.050981D+00
MO Center= -1.2D-01, 7.9D-07, -2.4D-06, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 3.503311 1 V pz 92 -3.417214 1 V gxxxz
17 -2.791076 1 V pz 97 2.291424 1 V gxyyz
99 2.269573 1 V gxzzz 112 -1.898793 1 V gxyyz
114 -1.890261 1 V gxzzz 107 1.858285 1 V gxxxz
38 1.327420 1 V dxz 32 1.320481 1 V dxz
Vector 132 Occ=0.000000D+00 E= 5.104871D+00
MO Center= -7.6D-02, -1.9D-06, 6.0D-06, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 6.260053 2 N s 5 -5.337422 1 V s
18 -4.641264 1 V px 108 4.408686 1 V gxxyy
110 4.394477 1 V gxxzz 30 -3.972158 1 V dxx
36 -3.903218 1 V dxx 48 -3.922485 1 V dxx
4 3.056976 1 V s 6 2.748873 1 V s
Vector 133 Occ=0.000000D+00 E= 5.260278D+00
MO Center= 2.0D-01, -9.3D-08, 2.9D-07, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 45.433549 1 V s 5 -38.263300 1 V s
51 -15.528521 1 V dyy 53 -15.528230 1 V dzz
48 -13.362488 1 V dxx 7 10.348186 1 V s
18 9.922567 1 V px 6 9.446380 1 V s
117 8.650764 1 V gyyzz 108 7.867336 1 V gxxyy
Vector 134 Occ=0.000000D+00 E= 5.817454D+00
MO Center= 5.3D-01, 1.0D-06, -3.2D-06, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 14.194091 1 V s 5 -12.856109 1 V s
129 -5.953683 2 N s 6 4.859624 1 V s
51 -4.556272 1 V dyy 53 -4.556276 1 V dzz
48 -4.275897 1 V dxx 117 3.635925 1 V gyyzz
36 3.519193 1 V dxx 70 -3.512390 1 V fxxx
Vector 135 Occ=0.000000D+00 E= 8.733310D+00
MO Center= -2.5D-01, 3.6D-06, -1.1D-05, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 7.659059 1 V px 70 -4.678205 1 V fxxx
73 -4.670936 1 V fxyy 75 -4.671370 1 V fxzz
18 3.694802 1 V px 15 3.194173 1 V px
21 2.969825 1 V px 60 -2.790876 1 V fxxx
63 -2.789543 1 V fxyy 65 -2.788484 1 V fxzz
Vector 136 Occ=0.000000D+00 E= 8.739983D+00
MO Center= -2.8D-01, -3.5D-06, 1.1D-05, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 20.951717 1 V pz 20 -12.197580 1 V pz
14 7.576435 1 V pz 16 -6.830777 1 V py
72 -4.259475 1 V fxxz 77 -4.240571 1 V fyyz
79 -4.240663 1 V fzzz 19 3.976710 1 V py
82 -3.279316 1 V fxxz 87 -3.282959 1 V fyyz
Vector 137 Occ=0.000000D+00 E= 8.743576D+00
MO Center= -2.8D-01, 8.7D-09, -2.8D-08, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 20.946763 1 V py 19 -12.195766 1 V py
13 7.575045 1 V py 17 6.829226 1 V pz
71 -4.257871 1 V fxxy 76 -4.239330 1 V fyyy
78 -4.239397 1 V fyzz 20 -3.976160 1 V pz
81 -3.278150 1 V fxxy 86 -3.281715 1 V fyyy
Vector 138 Occ=0.000000D+00 E= 1.006779D+01
MO Center= -2.8D-01, 1.3D-06, -3.4D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 13.488195 1 V dyz 94 -9.050990 1 V gxxyz
101 -9.057854 1 V gyyyz 103 -9.058244 1 V gyzzz
46 -8.979717 1 V dyz 109 -6.663374 1 V gxxyz
116 -6.647288 1 V gyyyz 118 -6.647440 1 V gyzzz
35 -4.138163 1 V dzz 33 4.089709 1 V dyy
Vector 139 Occ=0.000000D+00 E= 1.006789D+01
MO Center= -2.8D-01, 8.4D-07, -3.1D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 8.227540 1 V dyz 33 -6.734098 1 V dyy
35 6.753997 1 V dzz 94 -5.521120 1 V gxxyz
101 -5.525375 1 V gyyyz 103 -5.525353 1 V gyzzz
46 -5.477633 1 V dyz 93 4.525813 1 V gxxyy
95 -4.525187 1 V gxxzz 100 4.524177 1 V gyyyy
Vector 140 Occ=0.000000D+00 E= 1.007971D+01
MO Center= -2.9D-01, -1.4D-06, 4.2D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 15.267143 1 V dxz 92 -10.115719 1 V gxxxz
97 -10.144651 1 V gxyyz 99 -10.144870 1 V gxzzz
44 -9.975305 1 V dxz 107 -7.745124 1 V gxxxz
112 -7.529018 1 V gxyyz 114 -7.529225 1 V gxzzz
31 -4.987666 1 V dxy 91 3.304734 1 V gxxxy
Vector 141 Occ=0.000000D+00 E= 1.008164D+01
MO Center= -2.9D-01, -1.0D-06, 3.1D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 15.267596 1 V dxy 91 -10.115642 1 V gxxxy
96 -10.144901 1 V gxyyy 98 -10.145222 1 V gxyzz
43 -9.975210 1 V dxy 106 -7.746156 1 V gxxxy
111 -7.528936 1 V gxyyy 113 -7.528908 1 V gxyzz
32 4.987817 1 V dxz 92 -3.304708 1 V gxxxz
Vector 142 Occ=0.000000D+00 E= 1.056437D+01
MO Center= -2.9D-01, 8.8D-08, -2.7D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 11.535448 1 V dxx 102 7.248564 1 V gyyzz
42 -6.562539 1 V dxx 90 -6.012363 1 V gxxxx
33 -5.577278 1 V dyy 35 -5.543474 1 V dzz
117 5.405756 1 V gyyzz 129 -5.333607 2 N s
105 -4.672223 1 V gxxxx 4 4.333908 1 V s
Vector 143 Occ=0.000000D+00 E= 1.194916D+01
MO Center= -2.9D-01, -1.1D-07, 3.5D-07, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 26.692882 1 V s 5 -21.889651 1 V s
4 20.750772 1 V s 30 16.921378 1 V dxx
33 14.814672 1 V dyy 35 14.804253 1 V dzz
36 11.213990 1 V dxx 39 9.536975 1 V dyy
41 9.535791 1 V dzz 93 -8.518146 1 V gxxyy
Vector 144 Occ=0.000000D+00 E= 1.258677D+01
MO Center= 1.4D+00, -1.6D-08, 4.9D-08, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 8.280430 2 N s 125 6.930309 2 N s
140 -3.225718 2 N dyy 142 -3.225743 2 N dzz
137 -3.203316 2 N dxx 146 -2.603106 2 N dyy
148 -2.603235 2 N dzz 143 -2.329074 2 N dxx
4 -2.181973 1 V s 18 -1.919972 1 V px
Vector 145 Occ=0.000000D+00 E= 5.019833D+01
MO Center= 1.3D+00, 5.8D-09, -1.8D-08, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 10.924581 1 V s 129 8.968354 2 N s
4 6.454657 1 V s 33 6.476578 1 V dyy
35 6.476610 1 V dzz 3 -5.614276 1 V s
2 -5.317566 1 V s 125 5.233771 2 N s
30 4.369482 1 V dxx 121 -4.316064 2 N s
Vector 146 Occ=0.000000D+00 E= 5.083363D+01
MO Center= -2.0D-01, -2.2D-09, 6.3D-09, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 43.592429 1 V s 4 41.681297 1 V s
30 29.589332 1 V dxx 33 27.892714 1 V dyy
35 27.893009 1 V dzz 2 -21.578505 1 V s
3 -21.424024 1 V s 5 -15.121041 1 V s
93 -10.679963 1 V gxxyy 95 -10.680175 1 V gxxzz
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 8 9 10
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 14 12 13 18 17 15 19 16 20
overlap 0.999 0.993 0.983 0.984 0.987 0.979 0.973 0.967 0.982 0.978
alpha 21 22 23 24 25 26 27 28 29 30
beta 22 21 23 24 27 28 26 25 30 29
overlap 0.961 0.993 0.991 0.996 0.990 0.983 0.982 0.946 0.975 0.947
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 33 35 34 36 37 38 40 39
overlap 0.991 0.988 0.988 0.995 0.997 0.985 0.711 0.742 0.982 0.998
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 44 42 43 45 46 47 49 48 52
overlap 0.963 0.980 0.999 0.993 0.994 1.000 0.998 1.000 1.000 0.998
alpha 51 52 53 54 55 56 57 58 59 60
beta 50 51 53 55 54 56 57 58 60 59
overlap 0.995 0.999 0.994 0.998 1.000 0.996 0.996 0.994 0.998 0.999
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 65 64 67 66 68 69 70
overlap 0.998 0.997 0.998 0.989 0.989 0.988 0.989 0.998 1.000 0.998
alpha 71 72 73 74 75 76 77 78 79 80
beta 72 71 73 77 76 74 75 80 81 79
overlap 0.999 0.999 0.996 1.000 1.000 0.999 0.996 0.998 0.998 0.999
alpha 81 82 83 84 85 86 87 88 89 90
beta 78 82 84 83 86 85 87 89 88 90
overlap 0.999 0.998 0.999 1.000 0.986 0.986 0.997 0.999 0.999 0.997
alpha 91 92 93 94 95 96 97 98 99 100
beta 91 92 93 94 95 96 99 97 98 100
overlap 0.991 0.991 1.000 0.999 0.999 0.997 1.000 1.000 0.998 1.000
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 105 106 103 102 104 107 108 109 111
overlap 0.999 0.998 0.963 1.000 1.000 0.964 1.000 1.000 1.000 1.000
alpha 111 112 113 114 115 116 117 118 119 120
beta 110 112 118 117 116 115 114 113 120 119
overlap 1.000 0.984 0.993 0.993 0.921 0.904 0.880 0.921 0.997 0.953
alpha 121 122 123 124 125 126 127 128 129 130
beta 121 123 122 127 126 125 124 128 129 131
overlap 0.988 0.997 0.952 0.853 0.853 1.000 1.000 1.000 0.999 1.000
alpha 131 132 133 134 135 136 137 138 139 140
beta 130 132 133 134 136 137 135 139 138 140
overlap 0.998 0.999 0.998 1.000 1.000 1.000 1.000 0.893 0.893 1.000
alpha 141 142 143 144 145 146
beta 141 142 143 144 145 146
overlap 1.000 1.000 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 3.8088 (Exact = 3.7500)
center of mass
--------------
x = 0.14136402 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 108.151174290913 0.000000000000
0.000000000000 0.000000000000 108.151174290913
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -16.000000 -13.000000 30.000000
1 1 0 0 -1.748125 -3.706413 -3.951290 5.909578
1 0 1 0 -0.000241 0.000029 -0.000270 0.000000
1 0 0 1 0.000740 -0.000088 0.000829 0.000000
2 2 0 0 -12.178151 -35.294268 -30.889971 54.006089
2 1 1 0 -0.000886 0.000265 -0.001151 0.000000
2 1 0 1 0.002717 -0.000812 0.003529 0.000000
2 0 2 0 -11.738652 -7.173605 -4.565047 0.000000
2 0 1 1 -0.189579 0.159454 -0.349033 0.000000
2 0 0 2 -11.218957 -7.610603 -3.608354 0.000000
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 29
Alpha electrons : 16
Beta electrons : 13
Charge : 1
Spin multiplicity: 4
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 148
number of shells: 36
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.
--- ---------- --------- --------- ---------
V 1.35 112 15.0 590
N 0.65 49 12.0 434
Grid pruning is: on
Number of quadrature shells: 161
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=N1V1 charge=1 mult=4
charge = 1.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 V -0.535188 0.000000 0.000000 -0.000058 -0.000000 0.000000
2 N 2.602699 0.000000 0.000000 0.000058 0.000000 -0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 13.41 |
----------------------------------------
| WALL | 0.04 | 14.23 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -998.38166739 -2.3D-04 0.00006 0.00006 0.01019 0.01764 10170.5
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 1.66050 0.00006
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=b3lyp formula=N1V1 charge=1 mult=4
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
N 6-311++G(2d,2p) 11 29 5s4p2d
V aug-cc-pVTZ 25 119 8s7p5d3f2g
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 29
Alpha electrons : 16
Beta electrons : 13
Charge : 1
Spin multiplicity: 4
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 148
number of shells: 36
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.
--- ---------- --------- --------- ---------
V 1.35 112 15.0 590
N 0.65 49 12.0 434
Grid pruning is: on
Number of quadrature shells: 161
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 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.62923E-06
Largest S eigenvalue : 2.87915E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
2.63D-06 2.88D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=N1V1 charge=1 mult=4
Time after variat. SCF: 10173.4
Time prior to 1st pass: 10173.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249200
Stack Space remaining (MW): 62.26 62257924
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -998.3816674039 -1.05D+03 8.93D-07 5.23D-08 10181.1
8.15D-07 4.77D-08
d= 0,ls=0.0,diis 2 -998.3816674056 -1.72D-09 6.84D-07 4.74D-08 10187.2
2.18D-07 4.32D-08
Total DFT energy = -998.381667405644
One electron energy = -1464.910749745945
Coulomb energy = 467.170809667165
Exchange-Corr. energy = -51.952591045404
Nuclear repulsion energy = 51.310863718541
Numeric. integr. density = 28.999996509084
Total iterative time = 14.0s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.971301D+02
MO Center= -2.8D-01, 5.8D-11, -1.8D-10, r^2= 1.7D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.981033 1 V s 2 -0.201288 1 V s
Vector 2 Occ=1.000000D+00 E=-2.247748D+01
MO Center= -2.8D-01, -1.2D-09, 3.8D-09, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.953611 1 V s 1 0.211365 1 V s
4 -0.157412 1 V s 5 0.154442 1 V s
6 -0.123445 1 V s 36 -0.045209 1 V dxx
3 -0.044827 1 V s 30 -0.044553 1 V dxx
41 -0.038054 1 V dzz 39 -0.037825 1 V dyy
Vector 3 Occ=1.000000D+00 E=-1.898732D+01
MO Center= -2.8D-01, -1.0D-07, 3.1D-07, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.000761 1 V px
Vector 4 Occ=1.000000D+00 E=-1.897896D+01
MO Center= -2.8D-01, 9.6D-08, -2.9D-07, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.951390 1 V pz 10 -0.310184 1 V py
20 0.030627 1 V pz 17 -0.029682 1 V pz
Vector 5 Occ=1.000000D+00 E=-1.897411D+01
MO Center= -2.8D-01, 2.9D-10, -8.1D-10, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.951370 1 V py 11 0.310178 1 V pz
19 0.029939 1 V py 16 -0.029068 1 V py
Vector 6 Occ=1.000000D+00 E=-1.459406D+01
MO Center= 1.4D+00, -8.5D-08, 2.6D-07, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.558925 2 N s 121 0.457992 2 N s
129 0.060183 2 N s
Vector 7 Occ=1.000000D+00 E=-2.905039D+00
MO Center= -2.8D-01, 8.0D-07, -2.4D-06, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.710904 1 V s 4 -0.255240 1 V s
30 0.179512 1 V dxx 35 0.168096 1 V dzz
33 0.164449 1 V dyy 6 -0.137470 1 V s
5 -0.135875 1 V s 36 0.073812 1 V dxx
39 0.063911 1 V dyy 41 0.063639 1 V dzz
Vector 8 Occ=1.000000D+00 E=-1.947678D+00
MO Center= -2.6D-01, -4.0D-05, 1.2D-04, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.005337 1 V px 125 0.042289 2 N s
18 0.033001 1 V px
Vector 9 Occ=1.000000D+00 E=-1.946793D+00
MO Center= -2.8D-01, 4.1D-05, -1.3D-04, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.957309 1 V pz 13 -0.312082 1 V py
17 -0.127209 1 V pz 20 0.107345 1 V pz
16 0.041468 1 V py 19 -0.034993 1 V py
Vector 10 Occ=1.000000D+00 E=-1.937725D+00
MO Center= -2.8D-01, 5.2D-07, -1.6D-06, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.958227 1 V py 14 0.312382 1 V pz
16 -0.135313 1 V py 19 0.114985 1 V py
17 -0.044114 1 V pz 20 0.037487 1 V pz
Vector 11 Occ=1.000000D+00 E=-9.645473D-01
MO Center= 1.2D+00, -2.5D-05, 7.6D-05, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.595074 2 N s 129 0.303297 2 N s
121 -0.194564 2 N s 12 -0.174734 1 V px
30 0.160078 1 V dxx 120 -0.126285 2 N s
3 -0.096398 1 V s 33 -0.085974 1 V dyy
35 -0.086227 1 V dzz 5 0.058131 1 V s
Vector 12 Occ=1.000000D+00 E=-5.753487D-01
MO Center= 9.4D-01, -2.0D-04, 6.2D-04, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.678662 1 V dxz 128 0.357759 2 N pz
132 0.290567 2 N pz 124 0.238652 2 N pz
31 -0.221268 1 V dxy 127 -0.116646 2 N py
131 -0.094738 2 N py 20 0.087356 1 V pz
123 -0.077811 2 N py 107 0.070239 1 V gxxxz
Vector 13 Occ=1.000000D+00 E=-5.448351D-01
MO Center= 8.2D-01, 2.4D-04, -7.4D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.607829 1 V dxx 35 -0.328097 1 V dzz
126 -0.322893 2 N px 129 -0.245749 2 N s
122 -0.230703 2 N px 33 -0.224873 1 V dyy
130 -0.193969 2 N px 125 -0.150929 2 N s
133 -0.143487 2 N s 34 0.075331 1 V dyz
Vector 14 Occ=1.000000D+00 E=-5.350852D-01
MO Center= 7.2D-01, 6.3D-06, -1.9D-05, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.885984 1 V dxy 127 0.306109 2 N py
32 0.288876 1 V dxz 131 0.254420 2 N py
123 0.208217 2 N py 128 0.099803 2 N pz
132 0.082950 2 N pz 106 0.079236 1 V gxxxy
19 0.075137 1 V py 124 0.067887 2 N pz
Vector 15 Occ=1.000000D+00 E=-4.800980D-01
MO Center= -2.9D-01, -1.8D-05, 5.5D-05, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.318277 1 V dyz 33 -0.481069 1 V dyy
35 0.481238 1 V dzz 52 0.074327 1 V dyz
109 0.055609 1 V gxxyz 118 0.047600 1 V gyzzz
116 0.044755 1 V gyyyz 46 0.040749 1 V dyz
51 -0.027120 1 V dyy 53 0.027136 1 V dzz
Vector 16 Occ=1.000000D+00 E=-4.791410D-01
MO Center= -2.6D-01, -1.9D-05, 5.7D-05, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.952767 1 V dyz 35 -0.671264 1 V dzz
33 0.633947 1 V dyy 52 0.054111 1 V dyz
4 -0.046055 1 V s 126 0.045228 2 N px
109 0.041932 1 V gxxyz 53 -0.040936 1 V dzz
118 0.037646 1 V gyzzz 130 0.037519 2 N px
Vector 17 Occ=0.000000D+00 E=-3.566411D-01
MO Center= -2.6D-01, 1.3D-06, -3.8D-06, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.506433 1 V s 30 -0.372578 1 V dxx
33 0.370343 1 V dyy 35 0.220805 1 V dzz
3 -0.177129 1 V s 130 -0.134966 2 N px
126 -0.114394 2 N px 34 0.109129 1 V dyz
6 -0.105109 1 V s 15 -0.084516 1 V px
Vector 18 Occ=0.000000D+00 E=-3.277196D-01
MO Center= -1.0D-01, -1.0D-04, 3.2D-04, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.386068 1 V dxz 31 -0.451842 1 V dxy
132 -0.225037 2 N pz 128 -0.206772 2 N pz
20 -0.160154 1 V pz 124 -0.137762 2 N pz
50 0.124959 1 V dxz 131 0.073354 2 N py
127 0.067400 2 N py 136 -0.064134 2 N pz
Vector 19 Occ=0.000000D+00 E=-3.162654D-01
MO Center= 6.4D-02, 1.0D-05, -3.2D-05, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.251125 1 V dxy 32 0.407834 1 V dxz
131 -0.252173 2 N py 127 -0.234177 2 N py
19 -0.171907 1 V py 123 -0.158881 2 N py
49 0.108884 1 V dxy 16 -0.091365 1 V py
132 -0.082206 2 N pz 135 -0.077074 2 N py
Vector 20 Occ=0.000000D+00 E=-2.726765D-01
MO Center= -7.4D-01, 8.4D-05, -2.6D-04, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.538852 1 V dxx 18 -0.315481 1 V px
15 -0.268599 1 V px 33 -0.218091 1 V dyy
130 0.215998 2 N px 126 0.212650 2 N px
4 0.192863 1 V s 35 -0.179628 1 V dzz
122 0.151331 2 N px 7 0.148263 1 V s
Vector 21 Occ=0.000000D+00 E=-1.888135D-01
MO Center= -3.9D-01, -4.1D-05, 1.3D-04, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.585584 1 V pz 20 -0.747233 1 V pz
16 -0.517577 1 V py 32 0.417381 1 V dxz
26 0.355321 1 V pz 19 0.244128 1 V py
132 -0.187022 2 N pz 128 -0.162807 2 N pz
31 -0.136078 1 V dxy 136 -0.121328 2 N pz
Vector 22 Occ=0.000000D+00 E=-1.773617D-01
MO Center= -4.0D-01, -2.6D-05, 7.8D-05, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.670731 1 V py 19 -0.871655 1 V py
17 0.543837 1 V pz 31 0.443034 1 V dxy
25 0.386917 1 V py 20 -0.283520 1 V pz
131 -0.211696 2 N py 127 -0.173267 2 N py
32 0.144413 1 V dxz 135 -0.144375 2 N py
Vector 23 Occ=0.000000D+00 E=-1.210243D-01
MO Center= 9.6D-01, -1.3D-04, 3.9D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.570412 1 V px 7 0.479292 1 V s
129 -0.322563 2 N s 8 0.285951 1 V s
30 0.279835 1 V dxx 33 -0.167405 1 V dyy
35 -0.160188 1 V dzz 125 -0.158284 2 N s
27 0.153189 1 V px 4 -0.108388 1 V s
Vector 24 Occ=0.000000D+00 E=-9.818492D-02
MO Center= -2.9D+00, -8.2D-05, 2.3D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.070699 1 V s 4 -0.461104 1 V s
27 -0.412901 1 V px 24 -0.309225 1 V px
15 0.204903 1 V px 18 0.197985 1 V px
30 -0.156096 1 V dxx 133 -0.154993 2 N s
5 0.107835 1 V s 129 -0.105349 2 N s
Vector 25 Occ=0.000000D+00 E=-7.813394D-02
MO Center= -2.8D-01, -4.9D-04, 1.4D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.067693 1 V dyz 52 0.485590 1 V dyz
57 -0.366441 1 V dyy 59 0.365466 1 V dzz
34 -0.185704 1 V dyz 51 -0.167482 1 V dyy
53 0.165946 1 V dzz 40 0.097629 1 V dyz
33 0.063617 1 V dyy 35 -0.063926 1 V dzz
Vector 26 Occ=0.000000D+00 E=-7.790672D-02
MO Center= -2.7D-01, -6.1D-04, 2.0D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.732697 1 V dyz 59 -0.568726 1 V dzz
57 0.499427 1 V dyy 52 0.329693 1 V dyz
53 -0.261130 1 V dzz 51 0.220306 1 V dyy
34 -0.126441 1 V dyz 8 0.107838 1 V s
33 -0.093960 1 V dyy 35 0.090721 1 V dzz
Vector 27 Occ=0.000000D+00 E=-7.459259D-02
MO Center= 1.3D+00, 6.2D-04, -1.9D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.829761 1 V dxz 29 0.718748 1 V pz
50 0.372812 1 V dxz 55 -0.270727 1 V dxy
28 -0.234357 1 V py 20 -0.160743 1 V pz
32 -0.159894 1 V dxz 17 -0.153931 1 V pz
49 -0.121600 1 V dxy 82 -0.087874 1 V fxxz
Vector 28 Occ=0.000000D+00 E=-7.340040D-02
MO Center= 1.3D+00, 4.3D-04, -1.3D-03, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.805015 1 V dxy 28 0.757812 1 V py
49 0.363574 1 V dxy 56 0.262186 1 V dxz
29 0.247312 1 V pz 19 -0.220675 1 V py
31 -0.153139 1 V dxy 50 0.118469 1 V dxz
81 -0.101099 1 V fxxy 16 -0.074821 1 V py
Vector 29 Occ=0.000000D+00 E=-7.034945D-02
MO Center= -2.1D+00, -3.5D-04, 1.1D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.239353 1 V pz 56 1.137612 1 V dxz
29 -0.759786 1 V pz 20 -0.737486 1 V pz
50 0.427901 1 V dxz 16 -0.394326 1 V py
55 -0.367717 1 V dxy 26 0.265458 1 V pz
28 0.246315 1 V py 136 -0.246747 2 N pz
Vector 30 Occ=0.000000D+00 E=-6.750858D-02
MO Center= -2.1D+00, 2.7D-05, -6.0D-05, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.194915 1 V dxy 16 1.146789 1 V py
28 -0.771127 1 V py 19 -0.691193 1 V py
49 0.429429 1 V dxy 56 0.386990 1 V dxz
17 0.378055 1 V pz 25 0.361728 1 V py
135 -0.284578 2 N py 29 -0.249259 1 V pz
Vector 31 Occ=0.000000D+00 E=-6.379444D-02
MO Center= 1.0D+00, 3.8D-04, -1.2D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.815495 1 V dxx 57 -0.597538 1 V dyy
8 0.566844 1 V s 59 -0.532523 1 V dzz
133 -0.318600 2 N s 27 0.298080 1 V px
48 0.277588 1 V dxx 129 -0.252749 2 N s
24 0.248745 1 V px 134 -0.217808 2 N px
Vector 32 Occ=0.000000D+00 E=-4.463900D-02
MO Center= 1.8D+00, -1.0D-04, 3.1D-04, r^2= 3.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 5.587743 1 V s 7 -2.128720 1 V s
54 -1.819954 1 V dxx 57 -1.216418 1 V dyy
59 -1.182975 1 V dzz 24 -0.973496 1 V px
27 0.940914 1 V px 53 -0.505357 1 V dzz
51 -0.492166 1 V dyy 48 -0.433349 1 V dxx
Vector 33 Occ=0.000000D+00 E=-3.439423D-02
MO Center= -3.6D+00, -4.1D-05, 1.1D-04, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 7.010902 1 V s 57 -2.286299 1 V dyy
59 -2.294780 1 V dzz 54 -2.024323 1 V dxx
133 -1.953152 2 N s 24 1.928470 1 V px
27 -1.279751 1 V px 4 1.229192 1 V s
7 -0.944222 1 V s 51 -0.745058 1 V dyy
Vector 34 Occ=0.000000D+00 E=-3.341675D-04
MO Center= 1.9D-02, 2.2D-04, -6.9D-04, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 21.352005 1 V pz 20 -16.655529 1 V pz
16 -6.979284 1 V py 19 5.444145 1 V py
26 -3.023770 1 V pz 87 -1.783960 1 V fyyz
82 -1.771217 1 V fxxz 89 -1.777115 1 V fzzz
29 1.548149 1 V pz 23 -1.047963 1 V pz
Vector 35 Occ=0.000000D+00 E= 1.985859D-03
MO Center= 2.8D-02, -1.9D-05, 9.8D-05, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 21.915763 1 V py 19 -17.131368 1 V py
17 7.162573 1 V pz 20 -5.598950 1 V pz
25 -3.039620 1 V py 86 -1.822676 1 V fyyy
81 -1.808660 1 V fxxy 88 -1.815585 1 V fyzz
28 1.528941 1 V py 22 -1.074864 1 V py
Vector 36 Occ=0.000000D+00 E= 1.952561D-02
MO Center= -2.8D-01, 4.1D-05, -8.1D-05, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.953907 1 V dyz 58 -1.561829 1 V dyz
34 -0.838165 1 V dyz 51 -0.589150 1 V dyy
53 0.583396 1 V dzz 57 0.494815 1 V dyy
40 -0.447706 1 V dyz 59 -0.442750 1 V dzz
109 0.281813 1 V gxxyz 118 0.273689 1 V gyzzz
Vector 37 Occ=0.000000D+00 E= 1.962551D-02
MO Center= -2.5D-01, 4.0D-05, -1.7D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.155203 1 V dyz 59 1.077225 1 V dzz
53 -0.998459 1 V dzz 51 0.935266 1 V dyy
58 -0.922778 1 V dyz 8 -0.703748 1 V s
35 0.528029 1 V dzz 34 -0.495455 1 V dyz
57 -0.467919 1 V dyy 24 0.380862 1 V px
Vector 38 Occ=0.000000D+00 E= 2.907740D-02
MO Center= 4.5D-01, -1.8D-05, 5.6D-05, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 4.031986 1 V s 24 -2.250077 1 V px
48 -2.210832 1 V dxx 133 2.025994 2 N s
57 -1.953858 1 V dyy 59 -1.742161 1 V dzz
54 -1.011482 1 V dxx 4 -0.917663 1 V s
33 -0.820951 1 V dyy 27 0.788352 1 V px
Vector 39 Occ=0.000000D+00 E= 3.322555D-02
MO Center= -4.1D-01, 4.8D-05, -1.5D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 6.305403 1 V pz 20 -4.952924 1 V pz
50 2.828813 1 V dxz 16 -2.055695 1 V py
19 1.614838 1 V py 56 -1.445564 1 V dxz
32 -1.065447 1 V dxz 49 -0.922324 1 V dxy
38 -0.726384 1 V dxz 82 -0.661178 1 V fxxz
Vector 40 Occ=0.000000D+00 E= 3.555372D-02
MO Center= -3.6D-01, -1.4D-06, 4.1D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.002705 1 V py 19 -6.345159 1 V py
49 2.997783 1 V dxy 17 2.609504 1 V pz
20 -2.068941 1 V pz 55 -1.327924 1 V dxy
31 -1.124910 1 V dxy 50 0.977736 1 V dxz
135 -0.928465 2 N py 37 -0.803478 1 V dxy
Vector 41 Occ=0.000000D+00 E= 3.702147D-02
MO Center= -2.0D-02, -2.0D-05, 6.7D-05, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 9.616928 1 V s 7 6.549577 1 V s
57 -4.328812 1 V dyy 59 -4.301453 1 V dzz
54 -4.238892 1 V dxx 133 -3.347083 2 N s
129 -2.952773 2 N s 53 -2.272174 1 V dzz
51 -2.236025 1 V dyy 18 1.545341 1 V px
Vector 42 Occ=0.000000D+00 E= 5.456385D-02
MO Center= 1.2D+00, -1.1D-03, 3.2D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 5.832516 1 V pz 20 -4.875054 1 V pz
136 -3.060566 2 N pz 50 1.955758 1 V dxz
16 -1.904311 1 V py 26 1.760884 1 V pz
19 1.591648 1 V py 135 0.999101 2 N py
56 0.971835 1 V dxz 49 -0.638596 1 V dxy
Vector 43 Occ=0.000000D+00 E= 6.011872D-02
MO Center= 1.2D+00, 1.7D-05, 2.8D-06, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 4.864467 1 V py 19 -4.112554 1 V py
135 -3.008448 2 N py 25 1.788734 1 V py
49 1.688520 1 V dxy 17 1.588053 1 V pz
20 -1.342617 1 V pz 55 1.075916 1 V dxy
136 -0.981964 2 N pz 26 0.583976 1 V pz
Vector 44 Occ=0.000000D+00 E= 6.047087D-02
MO Center= 1.1D+00, 9.7D-04, -3.0D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 6.818735 1 V s 7 5.048918 1 V s
54 -3.974488 1 V dxx 133 -3.831120 2 N s
134 3.404726 2 N px 4 3.374367 1 V s
59 -2.932274 1 V dzz 57 -2.917418 1 V dyy
51 -2.199830 1 V dyy 53 -2.174809 1 V dzz
Vector 45 Occ=0.000000D+00 E= 9.008765D-02
MO Center= 1.2D-01, 7.2D-05, -2.2D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 8.422675 2 N s 7 -5.869983 1 V s
24 -3.957860 1 V px 8 -2.769015 1 V s
129 -2.383270 2 N s 59 2.014627 1 V dzz
57 1.997621 1 V dyy 4 -1.295506 1 V s
18 -1.137749 1 V px 27 0.960387 1 V px
Vector 46 Occ=0.000000D+00 E= 1.725432D-01
MO Center= -2.4D-01, 1.2D-05, -3.6D-05, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.082686 1 V fxyz 83 -1.123223 1 V fxyy
85 1.123133 1 V fxzz 147 0.070725 2 N dyz
64 0.050480 1 V fxyz 40 0.041198 1 V dyz
34 0.036827 1 V dyz 52 -0.036537 1 V dyz
74 -0.033398 1 V fxyz 116 -0.030375 1 V gyyyz
Vector 47 Occ=0.000000D+00 E= 1.728920D-01
MO Center= -2.4D-01, 7.3D-06, -2.2D-05, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.244018 1 V fxyz 85 -1.607419 1 V fxzz
83 1.472062 1 V fxyy 133 0.380596 2 N s
129 -0.325105 2 N s 4 -0.148355 1 V s
134 -0.134807 2 N px 7 -0.125803 1 V s
24 -0.118590 1 V px 15 0.098241 1 V px
Vector 48 Occ=0.000000D+00 E= 1.939584D-01
MO Center= -2.9D-01, 1.1D-05, -3.5D-05, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 1.988133 1 V fyzz 17 1.937927 1 V pz
20 -1.608533 1 V pz 87 1.221153 1 V fyyz
16 -0.635038 1 V py 89 -0.633114 1 V fzzz
86 -0.588657 1 V fyyy 19 0.527122 1 V py
82 -0.137710 1 V fxxz 23 -0.095410 1 V pz
Vector 49 Occ=0.000000D+00 E= 1.940264D-01
MO Center= -2.9D-01, 1.1D-05, -3.5D-05, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 1.888056 1 V fyyz 16 1.527290 1 V py
88 -1.527112 1 V fyzz 19 -1.260176 1 V py
89 -0.688929 1 V fzzz 17 0.500491 1 V pz
20 -0.412940 1 V pz 86 0.327296 1 V fyyy
81 -0.097754 1 V fxxy 22 -0.075109 1 V py
Vector 50 Occ=0.000000D+00 E= 2.213201D-01
MO Center= -3.1D-01, -7.1D-03, 2.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 84.571839 1 V pz 20 -70.581360 1 V pz
16 -27.429801 1 V py 19 22.892353 1 V py
82 -7.723060 1 V fxxz 87 -7.491890 1 V fyyz
89 -7.452598 1 V fzzz 23 -4.240821 1 V pz
26 -3.773689 1 V pz 14 2.946333 1 V pz
Vector 51 Occ=0.000000D+00 E= 2.214196D-01
MO Center= -8.5D-01, 7.1D-03, -2.2D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 22.180209 1 V s 8 10.126475 1 V s
51 -8.415409 1 V dyy 53 -8.424949 1 V dzz
48 -6.195394 1 V dxx 54 -5.979817 1 V dxx
57 -5.984919 1 V dyy 59 -5.982559 1 V dzz
133 -5.607870 2 N s 129 -5.570905 2 N s
Vector 52 Occ=0.000000D+00 E= 2.256489D-01
MO Center= -3.3D-01, 1.7D-05, -6.4D-06, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 84.874428 1 V py 19 -70.810401 1 V py
17 27.531108 1 V pz 20 -22.968904 1 V pz
81 -7.741550 1 V fxxy 86 -7.532029 1 V fyyy
88 -7.502696 1 V fyzz 22 -4.259049 1 V py
25 -3.760132 1 V py 13 2.962155 1 V py
Vector 53 Occ=0.000000D+00 E= 2.561292D-01
MO Center= 3.9D-01, -3.5D-07, 5.2D-07, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 8.790520 2 N s 129 -6.413194 2 N s
4 -4.679839 1 V s 83 -3.872817 1 V fxyy
85 -3.816294 1 V fxzz 134 -3.777739 2 N px
15 2.601745 1 V px 36 2.264437 1 V dxx
5 2.202890 1 V s 24 -1.968329 1 V px
Vector 54 Occ=0.000000D+00 E= 3.064266D-01
MO Center= -2.3D-01, -3.0D-06, 9.1D-06, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 13.031183 1 V pz 20 -10.310641 1 V pz
16 -4.248988 1 V py 19 3.361912 1 V py
82 2.926957 1 V fxxz 50 2.905508 1 V dxz
87 -1.769205 1 V fyyz 89 -1.752002 1 V fzzz
136 -1.729569 2 N pz 132 -1.064499 2 N pz
Vector 55 Occ=0.000000D+00 E= 3.102302D-01
MO Center= -2.5D-01, -7.7D-07, 2.1D-06, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.784720 1 V py 19 -10.115149 1 V py
17 4.168840 1 V pz 20 -3.298365 1 V pz
49 3.032917 1 V dxy 81 2.919707 1 V fxxy
86 -1.729756 1 V fyyy 135 -1.727383 2 N py
88 -1.710007 1 V fyzz 131 -1.068937 2 N py
Vector 56 Occ=0.000000D+00 E= 3.227157D-01
MO Center= -9.3D-01, 3.3D-05, -1.0D-04, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 9.040480 2 N s 4 -6.874260 1 V s
48 -3.348789 1 V dxx 5 3.331489 1 V s
24 -2.913318 1 V px 18 -2.638814 1 V px
35 -2.471521 1 V dzz 33 -2.214301 1 V dyy
80 -2.039313 1 V fxxx 36 1.998817 1 V dxx
Vector 57 Occ=0.000000D+00 E= 3.594500D-01
MO Center= -2.8D-01, 3.6D-06, -1.1D-05, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 5.700784 1 V dyz 34 4.485065 1 V dyz
116 -2.346124 1 V gyyyz 118 -2.339784 1 V gyzzz
109 -2.295370 1 V gxxyz 52 -2.185302 1 V dyz
39 -2.068782 1 V dyy 41 2.069225 1 V dzz
33 -1.627378 1 V dyy 35 1.628196 1 V dzz
Vector 58 Occ=0.000000D+00 E= 3.600442D-01
MO Center= -2.8D-01, 1.1D-07, -4.0D-07, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.131562 1 V dyz 34 3.250135 1 V dyz
39 2.942186 1 V dyy 41 -2.749925 1 V dzz
33 2.388036 1 V dyy 35 -2.089741 1 V dzz
116 -1.708575 1 V gyyyz 118 -1.688760 1 V gyzzz
109 -1.663104 1 V gxxyz 52 -1.582781 1 V dyz
Vector 59 Occ=0.000000D+00 E= 3.926867D-01
MO Center= -2.7D-01, -2.9D-05, 8.7D-05, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 7.464100 1 V dxz 32 5.933977 1 V dxz
17 -4.715324 1 V pz 20 4.310958 1 V pz
107 -3.048202 1 V gxxxz 112 -3.038607 1 V gxyyz
114 -3.018825 1 V gxzzz 50 -2.524613 1 V dxz
37 -2.433650 1 V dxy 44 1.951097 1 V dxz
Vector 60 Occ=0.000000D+00 E= 4.011279D-01
MO Center= -2.3D-01, -6.1D-06, 1.9D-05, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 7.502586 1 V dxy 31 5.991340 1 V dxy
16 -5.680535 1 V py 19 5.118115 1 V py
106 -3.045570 1 V gxxxy 111 -3.050658 1 V gxyyy
113 -3.030770 1 V gxyzz 38 2.446186 1 V dxz
49 -2.371194 1 V dxy 32 1.953450 1 V dxz
Vector 61 Occ=0.000000D+00 E= 5.015519D-01
MO Center= 1.3D+00, 2.9D-05, -9.0D-05, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 11.140109 1 V s 5 -6.348637 1 V s
7 6.202023 1 V s 133 -5.875856 2 N s
51 -4.612403 1 V dyy 53 -4.606021 1 V dzz
80 4.514871 1 V fxxx 48 -3.925311 1 V dxx
15 -3.455262 1 V px 83 2.776909 1 V fxyy
Vector 62 Occ=0.000000D+00 E= 5.625252D-01
MO Center= 1.1D+00, -2.0D-04, 6.0D-04, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 7.942107 2 N s 133 -6.092427 2 N s
125 -3.450240 2 N s 18 3.013210 1 V px
4 -2.923618 1 V s 85 -2.367855 1 V fxzz
83 -2.337259 1 V fxyy 51 2.227715 1 V dyy
53 2.231352 1 V dzz 48 2.095741 1 V dxx
Vector 63 Occ=0.000000D+00 E= 5.982371D-01
MO Center= -1.1D+00, -1.4D-04, 4.1D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.726958 1 V s 4 14.916769 1 V s
48 -12.840035 1 V dxx 51 -12.388118 1 V dyy
53 -12.387134 1 V dzz 5 -8.212983 1 V s
8 6.730260 1 V s 18 5.090989 1 V px
57 -4.395888 1 V dyy 59 -4.396431 1 V dzz
Vector 64 Occ=0.000000D+00 E= 6.152427D-01
MO Center= 4.7D-01, 6.9D-05, -2.1D-04, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 67.778413 1 V pz 20 -50.077772 1 V pz
16 -22.079038 1 V py 19 16.313047 1 V py
87 -10.081492 1 V fyyz 89 -10.083902 1 V fzzz
82 -9.611342 1 V fxxz 14 3.831623 1 V pz
23 -3.738695 1 V pz 86 3.283797 1 V fyyy
Vector 65 Occ=0.000000D+00 E= 6.257328D-01
MO Center= 1.6D-01, 1.5D-06, 1.2D-06, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 75.343417 1 V py 19 -55.794519 1 V py
17 24.550820 1 V pz 20 -18.180756 1 V pz
86 -11.143894 1 V fyyy 88 -11.147387 1 V fyzz
81 -10.852137 1 V fxxy 13 4.212562 1 V py
22 -4.149103 1 V py 87 -3.627943 1 V fyyz
Vector 66 Occ=0.000000D+00 E= 6.624203D-01
MO Center= 7.8D-01, 8.2D-05, -2.5D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 52.266776 1 V pz 20 -40.032079 1 V pz
16 -17.045520 1 V py 19 13.055413 1 V py
82 -7.990220 1 V fxxz 87 -7.057287 1 V fyyz
89 -7.062589 1 V fzzz 23 -2.803153 1 V pz
81 2.605687 1 V fxxy 14 2.502051 1 V pz
Vector 67 Occ=0.000000D+00 E= 6.822793D-01
MO Center= 1.1D+00, -2.1D-05, 6.6D-05, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 39.484627 1 V py 19 -30.539363 1 V py
17 12.868158 1 V pz 20 -9.952892 1 V pz
81 -6.127459 1 V fxxy 86 -5.189534 1 V fyyy
88 -5.194359 1 V fyzz 131 2.220421 2 N py
22 -2.101593 1 V py 82 -1.997049 1 V fxxz
Vector 68 Occ=0.000000D+00 E= 7.175314D-01
MO Center= 7.1D-01, 1.3D-04, -3.8D-04, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 10.840843 2 N s 4 -9.168432 1 V s
83 -5.354275 1 V fxyy 85 -5.367620 1 V fxzz
7 -5.079397 1 V s 80 -4.288127 1 V fxxx
5 4.104186 1 V s 15 4.061720 1 V px
129 -3.959004 2 N s 36 3.578606 1 V dxx
Vector 69 Occ=0.000000D+00 E= 8.780043D-01
MO Center= 9.2D-01, 6.5D-05, -2.0D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.566121 1 V fxyz 109 -1.432905 1 V gxxyz
147 -1.265922 2 N dyz 74 -0.873406 1 V fxyz
40 0.744748 1 V dyz 34 0.616521 1 V dyz
83 -0.571298 1 V fxyy 85 0.571286 1 V fxzz
108 0.522704 1 V gxxyy 110 -0.522694 1 V gxxzz
Vector 70 Occ=0.000000D+00 E= 8.782067D-01
MO Center= 9.2D-01, 6.6D-05, -2.0D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.141334 1 V fxyz 109 -1.045857 1 V gxxyz
147 -0.922925 2 N dyz 85 -0.910083 1 V fxzz
4 -0.801870 1 V s 110 0.792228 1 V gxxzz
148 0.665963 2 N dzz 83 0.654329 1 V fxyy
108 -0.641320 1 V gxxyy 74 -0.635655 1 V fxyz
Vector 71 Occ=0.000000D+00 E= 1.000536D+00
MO Center= 3.0D-01, 3.2D-05, -9.7D-05, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 3.896261 1 V dxz 32 3.803718 1 V dxz
17 2.853650 1 V pz 114 -2.169993 1 V gxzzz
112 -2.135663 1 V gxyyz 72 -1.676677 1 V fxxz
89 -1.541404 1 V fzzz 132 -1.540992 2 N pz
87 -1.527637 1 V fyyz 82 1.448785 1 V fxxz
Vector 72 Occ=0.000000D+00 E= 1.021064D+00
MO Center= 2.7D-01, -4.1D-05, 1.3D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.591707 1 V dxy 31 3.506058 1 V dxy
16 2.757138 1 V py 113 -2.057863 1 V gxyzz
111 -2.020470 1 V gxyyy 71 -1.726536 1 V fxxy
88 -1.538412 1 V fyzz 86 -1.516575 1 V fyyy
131 -1.521367 2 N py 81 1.471684 1 V fxxy
Vector 73 Occ=0.000000D+00 E= 1.035797D+00
MO Center= -3.8D-01, -7.0D-05, 2.1D-04, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 17.136563 1 V s 133 -14.457930 2 N s
129 -13.152983 2 N s 5 -7.392703 1 V s
18 7.182416 1 V px 30 4.546776 1 V dxx
53 -4.362112 1 V dzz 80 4.365096 1 V fxxx
51 -4.331832 1 V dyy 6 -3.921314 1 V s
Vector 74 Occ=0.000000D+00 E= 1.088110D+00
MO Center= -3.0D-01, -7.3D-06, 2.2D-05, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.182082 1 V fyzz 77 1.529790 1 V fyyz
88 -1.050279 1 V fyzz 87 -0.856369 1 V fyyz
76 -0.714740 1 V fyyy 79 -0.548396 1 V fzzz
86 0.386577 1 V fyyy 112 -0.330934 1 V gxyyz
38 0.302725 1 V dxz 32 0.300686 1 V dxz
Vector 75 Occ=0.000000D+00 E= 1.088154D+00
MO Center= -3.0D-01, -7.8D-06, 2.4D-05, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.162991 1 V fyyz 78 -1.586799 1 V fyzz
87 -1.110838 1 V fyyz 79 -0.733480 1 V fzzz
88 0.671933 1 V fyzz 76 0.491132 1 V fyyy
86 -0.358754 1 V fyyy 89 0.325859 1 V fzzz
37 0.321479 1 V dxy 31 0.318823 1 V dxy
Vector 76 Occ=0.000000D+00 E= 1.103907D+00
MO Center= -3.8D-01, 2.9D-05, -8.9D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.357766 1 V fxyz 109 -1.895406 1 V gxxyz
40 1.390795 1 V dyz 34 1.378230 1 V dyz
84 -1.363101 1 V fxyz 73 -1.225285 1 V fxyy
75 1.225284 1 V fxzz 116 -0.738265 1 V gyyyz
118 -0.729264 1 V gyzzz 108 0.691871 1 V gxxyy
Vector 77 Occ=0.000000D+00 E= 1.104532D+00
MO Center= -3.8D-01, 2.8D-05, -8.7D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 2.444762 1 V fxyz 75 -1.679493 1 V fxzz
73 1.670195 1 V fxyy 109 -1.377185 1 V gxxyz
40 1.001996 1 V dyz 34 0.992978 1 V dyz
84 -0.992503 1 V fxyz 110 0.961367 1 V gxxzz
4 0.947300 1 V s 108 -0.926202 1 V gxxyy
Vector 78 Occ=0.000000D+00 E= 1.139815D+00
MO Center= -1.9D-01, 1.7D-05, -5.3D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 7.613843 1 V dyz 40 7.509835 1 V dyz
116 -5.267985 1 V gyyyz 118 -5.292099 1 V gyzzz
109 -5.195363 1 V gxxyz 33 -2.810934 1 V dyy
35 2.811149 1 V dzz 39 -2.772197 1 V dyy
41 2.773079 1 V dzz 46 2.146947 1 V dyz
Vector 79 Occ=0.000000D+00 E= 1.140351D+00
MO Center= -1.9D-01, 1.6D-05, -4.9D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 5.622490 1 V dyz 40 5.545287 1 V dyz
118 -3.937164 1 V gyzzz 35 -3.848588 1 V dzz
41 -3.866160 1 V dzz 116 -3.859958 1 V gyyyz
109 -3.839892 1 V gxxyz 33 3.765471 1 V dyy
39 3.643342 1 V dyy 119 2.654854 1 V gzzzz
Vector 80 Occ=0.000000D+00 E= 1.154306D+00
MO Center= -5.6D-01, -3.6D-05, 1.1D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 9.274809 1 V dxz 38 9.251860 1 V dxz
107 -6.723424 1 V gxxxz 17 -6.451114 1 V pz
114 -6.047655 1 V gxzzz 112 -5.995754 1 V gxyyz
20 5.279501 1 V pz 31 -3.023250 1 V dxy
37 -3.015769 1 V dxy 44 2.641484 1 V dxz
Vector 81 Occ=0.000000D+00 E= 1.158095D+00
MO Center= -5.5D-01, -2.5D-05, 7.6D-05, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 9.364718 1 V dxy 37 9.346332 1 V dxy
106 -6.747261 1 V gxxxy 16 -6.691576 1 V py
113 -6.114708 1 V gxyzz 111 -6.061217 1 V gxyyy
19 5.436100 1 V py 32 3.052572 1 V dxz
38 3.046580 1 V dxz 43 2.669296 1 V dxy
Vector 82 Occ=0.000000D+00 E= 1.198972D+00
MO Center= 4.1D-03, 1.7D-05, -5.2D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 12.511843 1 V s 5 -5.693668 1 V s
129 -5.495141 2 N s 30 5.044590 1 V dxx
51 -4.632632 1 V dyy 53 -4.644631 1 V dzz
133 -4.378414 2 N s 7 4.307843 1 V s
48 -4.302739 1 V dxx 39 -4.212109 1 V dyy
Vector 83 Occ=0.000000D+00 E= 1.357759D+00
MO Center= -2.6D-01, 1.3D-05, -4.0D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 5.260712 1 V gxyzz 112 3.753677 1 V gxyyz
111 -1.735684 1 V gxyyy 114 -1.306408 1 V gxzzz
98 -0.393529 1 V gxyzz 97 -0.277063 1 V gxyyz
20 -0.198856 1 V pz 17 0.130799 1 V pz
96 0.128521 1 V gxyyy 99 0.100505 1 V gxzzz
Vector 84 Occ=0.000000D+00 E= 1.357871D+00
MO Center= -2.6D-01, 1.3D-05, -4.1D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 5.241805 1 V gxyyz 113 -3.815140 1 V gxyzz
114 -1.755752 1 V gxzzz 111 1.245789 1 V gxyyy
97 -0.389260 1 V gxyyz 98 0.290276 1 V gxyzz
19 -0.172039 1 V py 99 0.132818 1 V gxzzz
16 0.118177 1 V py 77 0.087999 1 V fyyz
Vector 85 Occ=0.000000D+00 E= 1.363889D+00
MO Center= -2.8D-01, -1.7D-05, 5.3D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 3.063243 1 V gyyyz 118 -2.970567 1 V gyzzz
117 -0.723383 1 V gyyzz 103 0.229153 1 V gyzzz
101 -0.212704 1 V gyyyz 115 0.139517 1 V gyyyy
119 0.092893 1 V gzzzz 34 -0.065580 1 V dyz
109 0.064056 1 V gxxyz 40 -0.061839 1 V dyz
Vector 86 Occ=0.000000D+00 E= 1.363896D+00
MO Center= -2.8D-01, -1.8D-05, 5.3D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.527950 1 V gyyzz 115 -0.776015 1 V gyyyy
119 -0.729864 1 V gzzzz 116 0.524177 1 V gyyyz
118 -0.431648 1 V gyzzz 102 -0.328741 1 V gyyzz
34 -0.065653 1 V dyz 109 0.064968 1 V gxxyz
40 -0.061924 1 V dyz 104 0.060661 1 V gzzzz
Vector 87 Occ=0.000000D+00 E= 1.404644D+00
MO Center= -2.1D-01, 1.1D-05, -3.4D-05, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 21.338421 1 V s 7 17.719179 1 V s
48 -14.405828 1 V dxx 51 -14.176560 1 V dyy
53 -14.182867 1 V dzz 39 -10.936719 1 V dyy
41 -10.913737 1 V dzz 6 -10.424704 1 V s
36 -9.583498 1 V dxx 5 -8.247354 1 V s
Vector 88 Occ=0.000000D+00 E= 1.423352D+00
MO Center= 7.4D-02, 1.1D-05, -3.4D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.240873 1 V gxyyz 114 3.086319 1 V gxzzz
20 2.988219 1 V pz 17 -1.686534 1 V pz
38 -1.587507 1 V dxz 32 -1.579052 1 V dxz
82 -1.359183 1 V fxxz 72 1.282660 1 V fxxz
145 1.154035 2 N dxz 111 -1.072351 1 V gxyyy
Vector 89 Occ=0.000000D+00 E= 1.438410D+00
MO Center= 8.9D-02, 6.2D-06, -1.9D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 3.234564 1 V py 111 3.185993 1 V gxyyy
113 3.064220 1 V gxyzz 37 -1.609039 1 V dxy
31 -1.596512 1 V dxy 81 -1.573232 1 V fxxy
16 -1.436404 1 V py 112 1.155504 1 V gxyyz
144 1.149507 2 N dxy 71 1.100433 1 V fxxy
Vector 90 Occ=0.000000D+00 E= 1.443909D+00
MO Center= -7.0D-01, -2.0D-05, 6.1D-05, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 11.550500 1 V px 80 -9.560247 1 V fxxx
83 -8.416837 1 V fxyy 85 -8.407900 1 V fxzz
15 6.389906 1 V px 7 5.678019 1 V s
36 -5.656536 1 V dxx 4 5.372833 1 V s
12 5.113492 1 V px 30 -4.311437 1 V dxx
Vector 91 Occ=0.000000D+00 E= 1.507369D+00
MO Center= -2.9D-01, 2.3D-05, -7.0D-05, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 16.436982 1 V pz 82 -9.916785 1 V fxxz
87 -9.826800 1 V fyyz 89 -9.831435 1 V fzzz
14 5.732492 1 V pz 19 -5.355902 1 V py
72 -4.679732 1 V fxxz 77 -4.548155 1 V fyyz
79 -4.541127 1 V fzzz 17 3.724873 1 V pz
Vector 92 Occ=0.000000D+00 E= 1.515349D+00
MO Center= -2.8D-01, 1.7D-06, -4.7D-06, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 16.531409 1 V py 81 -9.857123 1 V fxxy
86 -9.786453 1 V fyyy 88 -9.791123 1 V fyzz
13 5.714729 1 V py 20 5.387360 1 V pz
71 -4.694845 1 V fxxy 76 -4.534231 1 V fyyy
78 -4.526819 1 V fyzz 16 3.549146 1 V py
Vector 93 Occ=0.000000D+00 E= 1.551935D+00
MO Center= 3.0D-02, -5.7D-06, 1.7D-05, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.697941 1 V gxxyz 108 -2.061505 1 V gxxyy
110 2.061730 1 V gxxzz 116 -1.237630 1 V gyyyz
118 -1.229924 1 V gyzzz 147 -1.022369 2 N dyz
40 0.579841 1 V dyz 74 0.558707 1 V fxyz
84 0.523081 1 V fxyz 34 0.516816 1 V dyz
Vector 94 Occ=0.000000D+00 E= 1.552243D+00
MO Center= 3.0D-02, -5.7D-06, 1.7D-05, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.119727 1 V gxxyz 108 2.874892 1 V gxxyy
110 -2.818343 1 V gxxzz 116 -0.905125 1 V gyyyz
118 -0.881893 1 V gyzzz 147 -0.739430 2 N dyz
129 -0.656637 2 N s 119 0.623574 1 V gzzzz
115 -0.611158 1 V gyyyy 148 0.596244 2 N dzz
Vector 95 Occ=0.000000D+00 E= 1.712273D+00
MO Center= 4.4D-01, 2.5D-06, -7.8D-06, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 11.902882 1 V px 133 -10.437960 2 N s
36 9.655579 1 V dxx 30 8.936431 1 V dxx
4 7.758299 1 V s 83 -6.333469 1 V fxyy
85 -6.347399 1 V fxzz 5 -5.199747 1 V s
12 4.731093 1 V px 15 4.417430 1 V px
Vector 96 Occ=0.000000D+00 E= 1.864737D+00
MO Center= 7.2D-01, -1.1D-05, 3.3D-05, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 21.472520 2 N s 4 -18.417538 1 V s
133 18.393947 2 N s 30 -12.830651 1 V dxx
18 -10.026752 1 V px 36 -9.916484 1 V dxx
130 -8.421290 2 N px 6 6.476299 1 V s
5 5.742768 1 V s 12 -5.372228 1 V px
Vector 97 Occ=0.000000D+00 E= 1.926575D+00
MO Center= 4.8D-01, -2.2D-04, 6.8D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 11.362672 1 V pz 17 -9.206312 1 V pz
107 3.782880 1 V gxxxz 19 -3.704767 1 V py
38 3.240769 1 V dxz 112 -3.079445 1 V gxyyz
114 -3.075589 1 V gxzzz 16 3.001694 1 V py
32 2.906727 1 V dxz 145 2.881461 2 N dxz
Vector 98 Occ=0.000000D+00 E= 1.943041D+00
MO Center= 5.0D-01, -2.9D-06, 8.8D-06, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 11.315420 1 V py 16 -9.168777 1 V py
106 3.793575 1 V gxxxy 20 3.689390 1 V pz
37 3.194754 1 V dxy 111 -3.025836 1 V gxyyy
113 -3.021362 1 V gxyzz 17 -2.989476 1 V pz
144 2.897313 2 N dxy 31 2.861995 1 V dxy
Vector 99 Occ=0.000000D+00 E= 1.948308D+00
MO Center= 1.5D+00, 2.1D-04, -6.4D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 9.617585 2 N s 133 -5.053230 2 N s
143 -4.400037 2 N dxx 125 -4.011293 2 N s
105 3.751653 1 V gxxxx 146 -2.878169 2 N dyy
148 -2.866696 2 N dzz 4 -2.848791 1 V s
5 2.834299 1 V s 36 -2.328524 1 V dxx
Vector 100 Occ=0.000000D+00 E= 2.481075D+00
MO Center= 1.5D-01, -1.2D-06, 3.6D-06, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 33.263335 2 N s 133 27.746159 2 N s
30 -22.772806 1 V dxx 18 -22.478549 1 V px
36 -21.550669 1 V dxx 4 -16.995530 1 V s
12 -10.839043 1 V px 130 -9.794405 2 N px
48 -9.240987 1 V dxx 15 -8.508737 1 V px
Vector 101 Occ=0.000000D+00 E= 2.687249D+00
MO Center= -3.4D-01, 3.9D-06, -1.2D-05, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 38.380290 1 V s 5 -24.226182 1 V s
51 -18.426074 1 V dyy 53 -18.423719 1 V dzz
48 -16.969584 1 V dxx 7 16.579914 1 V s
39 -12.685748 1 V dyy 41 -12.704719 1 V dzz
36 -9.680841 1 V dxx 6 -8.606181 1 V s
Vector 102 Occ=0.000000D+00 E= 3.156990D+00
MO Center= -2.8D-01, 1.8D-06, -5.4D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.776060 1 V dyz 34 3.682667 1 V dyz
109 -3.639419 1 V gxxyz 116 -3.611948 1 V gyyyz
118 -3.612597 1 V gyzzz 39 -1.391084 1 V dyy
41 1.395871 1 V dzz 33 -1.357261 1 V dyy
35 1.360758 1 V dzz 108 1.343945 1 V gxxyy
Vector 103 Occ=0.000000D+00 E= 3.157045D+00
MO Center= -2.8D-01, -4.4D-06, 1.3D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 2.756206 1 V dyz 34 2.687969 1 V dyz
109 -2.656882 1 V gxxyz 116 -2.635570 1 V gyyyz
118 -2.637566 1 V gyzzz 41 -2.306625 1 V dzz
35 -2.115665 1 V dzz 119 2.024736 1 V gzzzz
108 -1.951390 1 V gxxyy 110 1.647456 1 V gxxzz
Vector 104 Occ=0.000000D+00 E= 3.166399D+00
MO Center= -3.0D-01, 2.7D-05, -8.4D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -4.579539 1 V gxxxz 38 4.462163 1 V dxz
32 4.327511 1 V dxz 112 -4.221224 1 V gxyyz
114 -4.221374 1 V gxzzz 106 1.492273 1 V gxxxy
37 -1.454030 1 V dxy 31 -1.410151 1 V dxy
111 1.375503 1 V gxyyy 113 1.375718 1 V gxyzz
Vector 105 Occ=0.000000D+00 E= 3.172014D+00
MO Center= -3.1D-01, 6.4D-07, -1.7D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 -4.597805 1 V gxxxy 37 4.475903 1 V dxy
31 4.345727 1 V dxy 111 -4.227693 1 V gxyyy
113 -4.228445 1 V gxyzz 107 -1.498240 1 V gxxxz
38 1.458513 1 V dxz 32 1.416096 1 V dxz
112 -1.376913 1 V gxyyz 114 -1.377950 1 V gxzzz
Vector 106 Occ=0.000000D+00 E= 3.183369D+00
MO Center= -1.9D-01, -2.3D-05, 6.9D-05, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -6.235446 2 N s 4 5.764104 1 V s
30 4.466738 1 V dxx 36 3.876901 1 V dxx
39 -3.648249 1 V dyy 105 -3.636395 1 V gxxxx
117 3.550646 1 V gyyzz 41 -3.086596 1 V dzz
18 2.789856 1 V px 33 -2.521950 1 V dyy
Vector 107 Occ=0.000000D+00 E= 3.370257D+00
MO Center= -2.7D-01, 2.0D-05, -6.2D-05, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 27.165172 1 V pz 20 -10.412839 1 V pz
16 -8.857426 1 V py 14 7.131760 1 V pz
72 -7.076771 1 V fxxz 77 -6.960825 1 V fyyz
79 -6.961278 1 V fzzz 82 -6.649320 1 V fxxz
87 -6.567459 1 V fyyz 89 -6.567298 1 V fzzz
Vector 108 Occ=0.000000D+00 E= 3.379567D+00
MO Center= -2.6D-01, -2.2D-06, 6.8D-06, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 27.145227 1 V py 19 -10.406520 1 V py
17 8.850731 1 V pz 13 7.127793 1 V py
71 -7.072467 1 V fxxy 76 -6.958890 1 V fyyy
78 -6.959433 1 V fyzz 81 -6.642441 1 V fxxy
86 -6.560534 1 V fyyy 88 -6.560325 1 V fyzz
Vector 109 Occ=0.000000D+00 E= 3.406474D+00
MO Center= -3.1D-01, -2.7D-05, 8.1D-05, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 9.161252 1 V px 70 -8.164598 1 V fxxx
73 -7.571545 1 V fxyy 75 -7.571437 1 V fxzz
12 7.429041 1 V px 15 6.603511 1 V px
83 -5.757190 1 V fxyy 85 -5.755570 1 V fxzz
80 -5.303225 1 V fxxx 21 3.658669 1 V px
Vector 110 Occ=0.000000D+00 E= 3.719748D+00
MO Center= 1.2D+00, 1.1D-05, -3.3D-05, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.967978 1 V pz 107 1.972047 1 V gxxxz
128 -1.677511 2 N pz 124 1.219140 2 N pz
38 -0.957915 1 V dxz 32 -0.825972 1 V dxz
87 -0.792302 1 V fyyz 89 -0.792578 1 V fzzz
132 0.785271 2 N pz 82 -0.733899 1 V fxxz
Vector 111 Occ=0.000000D+00 E= 3.762767D+00
MO Center= 1.2D+00, 7.0D-07, -2.2D-06, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.923311 1 V gxxxy 16 1.866666 1 V py
127 -1.671150 2 N py 123 1.218963 2 N py
37 -0.927968 1 V dxy 31 -0.797243 1 V dxy
131 0.782976 2 N py 86 -0.755004 1 V fyyy
88 -0.755315 1 V fyzz 81 -0.694518 1 V fxxy
Vector 112 Occ=0.000000D+00 E= 4.482226D+00
MO Center= 2.2D-01, -1.6D-06, 4.8D-06, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.768278 1 V s 5 -3.360089 1 V s
95 2.276565 1 V gxxzz 93 2.163735 1 V gxxyy
129 1.836157 2 N s 126 1.444591 2 N px
6 1.301855 1 V s 105 1.285304 1 V gxxxx
51 -1.239500 1 V dyy 53 -1.240555 1 V dzz
Vector 113 Occ=0.000000D+00 E= 4.552948D+00
MO Center= -2.9D-01, 1.1D-06, -3.3D-06, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.219467 1 V fyzz 67 1.225698 1 V fyyz
78 -1.021705 1 V fyzz 66 -0.734089 1 V fyyy
77 -0.569238 1 V fyyz 69 -0.420844 1 V fzzz
88 0.372667 1 V fyzz 76 0.340457 1 V fyyy
87 0.202278 1 V fyyz 79 0.190136 1 V fzzz
Vector 114 Occ=0.000000D+00 E= 4.552951D+00
MO Center= -2.9D-01, 1.1D-06, -3.3D-06, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.210796 1 V fyyz 68 -1.244516 1 V fyzz
77 -1.021671 1 V fyyz 69 -0.742748 1 V fzzz
78 0.569347 1 V fyzz 66 0.402013 1 V fyyy
87 0.368379 1 V fyyz 79 0.340493 1 V fzzz
88 -0.211579 1 V fyzz 76 -0.190028 1 V fyyy
Vector 115 Occ=0.000000D+00 E= 4.561958D+00
MO Center= -1.2D-01, 2.6D-06, -8.0D-06, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.126509 1 V fxyz 74 -1.482772 1 V fxyz
63 -1.161498 1 V fxyy 65 1.160971 1 V fxzz
73 0.550545 1 V fxyy 75 -0.550841 1 V fxzz
94 -0.537732 1 V gxxyz 141 -0.528114 2 N dyz
84 0.352849 1 V fxyz 147 0.350928 2 N dyz
Vector 116 Occ=0.000000D+00 E= 4.562510D+00
MO Center= -1.0D-01, 3.4D-06, -1.0D-05, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.307881 1 V fxyz 63 1.587868 1 V fxyy
65 -1.520446 1 V fxzz 74 -1.095266 1 V fxyz
75 0.756157 1 V fxzz 73 -0.718904 1 V fxyy
141 -0.403279 2 N dyz 94 -0.400325 1 V gxxyz
93 -0.376552 1 V gxxyy 142 0.275462 2 N dzz
Vector 117 Occ=0.000000D+00 E= 4.566048D+00
MO Center= 1.1D+00, 4.0D-06, -1.3D-05, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.140015 1 V s 141 1.069762 2 N dyz
4 -1.001160 1 V s 64 0.858137 1 V fxyz
142 -0.761042 2 N dzz 140 0.713425 2 N dyy
65 -0.663745 1 V fxzz 147 -0.582455 2 N dyz
6 -0.517207 1 V s 63 0.515133 1 V fxyy
Vector 118 Occ=0.000000D+00 E= 4.566318D+00
MO Center= 1.2D+00, 3.5D-06, -1.1D-05, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.494567 2 N dyz 64 1.132542 1 V fxyz
147 -0.814667 2 N dyz 94 0.555398 1 V gxxyz
84 0.550024 1 V fxyz 140 -0.542673 2 N dyy
142 0.542561 2 N dzz 74 -0.431920 1 V fxyz
63 -0.410128 1 V fxyy 65 0.409780 1 V fxzz
Vector 119 Occ=0.000000D+00 E= 4.678371D+00
MO Center= 4.2D-01, -4.7D-06, 1.4D-05, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 3.819303 1 V pz 17 -2.492422 1 V pz
62 -1.690370 1 V fxxz 145 1.496753 2 N dxz
139 -1.268309 2 N dxz 19 -1.245830 1 V py
32 1.144555 1 V dxz 99 -1.142284 1 V gxzzz
72 1.121201 1 V fxxz 97 -1.121691 1 V gxyyz
Vector 120 Occ=0.000000D+00 E= 4.697804D+00
MO Center= 2.1D-01, 1.8D-06, -5.5D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 3.824676 1 V py 16 -2.685044 1 V py
61 -1.895844 1 V fxxy 144 1.386870 2 N dxy
71 1.294693 1 V fxxy 20 1.247575 1 V pz
98 -1.147980 1 V gxyzz 96 -1.120881 1 V gxyyy
91 1.059990 1 V gxxxy 138 -1.058696 2 N dxy
Vector 121 Occ=0.000000D+00 E= 4.774309D+00
MO Center= 8.9D-01, -3.3D-05, 1.0D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -28.324520 1 V s 4 27.912302 1 V s
48 -11.441415 1 V dxx 6 11.309860 1 V s
51 -10.269617 1 V dyy 53 -10.268768 1 V dzz
7 6.705750 1 V s 117 5.921294 1 V gyyzz
110 5.367279 1 V gxxzz 108 5.315953 1 V gxxyy
Vector 122 Occ=0.000000D+00 E= 4.783819D+00
MO Center= 5.9D-01, 3.2D-05, -9.9D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 1.717880 1 V fxxz 17 1.700406 1 V pz
139 -1.375212 2 N dxz 72 -1.316104 1 V fxxz
107 -1.018311 1 V gxxxz 32 0.849463 1 V dxz
38 0.701720 1 V dxz 20 -0.650008 1 V pz
145 0.598081 2 N dxz 61 -0.560172 1 V fxxy
Vector 123 Occ=0.000000D+00 E= 4.812175D+00
MO Center= 7.7D-01, -1.0D-05, 3.1D-05, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -1.515396 2 N dxy 61 1.492458 1 V fxxy
16 1.440351 1 V py 71 -1.176187 1 V fxxy
106 -1.096466 1 V gxxxy 31 0.952072 1 V dxy
37 0.777231 1 V dxy 144 0.751582 2 N dxy
86 -0.518365 1 V fyyy 88 -0.516653 1 V fyzz
Vector 124 Occ=0.000000D+00 E= 4.861965D+00
MO Center= -2.8D-01, 8.5D-06, -2.6D-05, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -3.349368 1 V gyzzz 101 3.299554 1 V gyyyz
118 1.346936 1 V gyzzz 116 -1.333537 1 V gyyyz
102 -0.234639 1 V gyyzz 94 0.146582 1 V gxxyz
117 0.091839 1 V gyyzz 109 -0.074007 1 V gxxyz
95 -0.059188 1 V gxxzz 93 0.058588 1 V gxxyy
Vector 125 Occ=0.000000D+00 E= 4.861984D+00
MO Center= -2.8D-01, 8.6D-06, -2.6D-05, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 4.939678 1 V gyyzz 117 -2.049699 1 V gyyzz
104 -0.867234 1 V gzzzz 100 -0.841644 1 V gyyyy
5 0.347493 1 V s 119 0.318756 1 V gzzzz
115 0.311872 1 V gyyyy 3 0.187416 1 V s
103 -0.175758 1 V gyzzz 101 0.136483 1 V gyyyz
Vector 126 Occ=0.000000D+00 E= 4.864332D+00
MO Center= -2.8D-01, -8.2D-06, 2.5D-05, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 5.827818 1 V gxyzz 97 3.969468 1 V gxyyz
113 -2.346509 1 V gxyzz 96 -1.927880 1 V gxyyy
112 -1.586005 1 V gxyyz 99 -1.365262 1 V gxzzz
111 0.771593 1 V gxyyy 114 0.558770 1 V gxzzz
20 -0.081718 1 V pz 17 0.070258 1 V pz
Vector 127 Occ=0.000000D+00 E= 4.864339D+00
MO Center= -2.8D-01, -8.3D-06, 2.5D-05, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.806540 1 V gxyyz 98 -4.030081 1 V gxyzz
112 -2.330801 1 V gxyyz 99 -1.949159 1 V gxzzz
113 1.630900 1 V gxyzz 96 1.304647 1 V gxyyy
114 0.787357 1 V gxzzz 111 -0.513916 1 V gxyyy
19 -0.084855 1 V py 16 0.069783 1 V py
Vector 128 Occ=0.000000D+00 E= 4.910895D+00
MO Center= -2.4D-01, 4.2D-06, -1.3D-05, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 6.100905 1 V gxxyz 109 -2.798966 1 V gxxyz
93 -2.239825 1 V gxxyy 95 2.242399 1 V gxxzz
101 -1.032609 1 V gyyyz 108 1.028639 1 V gxxyy
110 -1.027723 1 V gxxzz 103 -0.982265 1 V gyzzz
116 0.532944 1 V gyyyz 118 0.512726 1 V gyzzz
Vector 129 Occ=0.000000D+00 E= 4.911272D+00
MO Center= -2.4D-01, 3.6D-06, -1.1D-05, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.480601 1 V gxxyz 95 -3.164676 1 V gxxzz
93 2.933810 1 V gxxyy 109 -2.055533 1 V gxxyz
108 -1.482265 1 V gxxyy 110 1.315497 1 V gxxzz
101 -0.819027 1 V gyyyz 4 -0.731716 1 V s
5 0.675596 1 V s 103 -0.660608 1 V gyzzz
Vector 130 Occ=0.000000D+00 E= 4.999908D+00
MO Center= -1.2D-01, 2.2D-06, -6.7D-06, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 3.508572 1 V pz 92 -3.415337 1 V gxxxz
17 -2.788790 1 V pz 97 2.340189 1 V gxyyz
99 2.255695 1 V gxzzz 112 -1.907397 1 V gxyyz
107 1.891710 1 V gxxxz 114 -1.873765 1 V gxzzz
38 1.323301 1 V dxz 32 1.304309 1 V dxz
Vector 131 Occ=0.000000D+00 E= 5.010151D+00
MO Center= -8.3D-02, -1.9D-06, 5.7D-06, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 3.559893 1 V py 91 -3.390040 1 V gxxxy
16 -2.784830 1 V py 96 2.263534 1 V gxyyy
98 2.179634 1 V gxyzz 111 -1.894935 1 V gxyyy
106 1.853871 1 V gxxxy 113 -1.861539 1 V gxyzz
37 1.362634 1 V dxy 31 1.353568 1 V dxy
Vector 132 Occ=0.000000D+00 E= 5.057383D+00
MO Center= -7.5D-02, -4.0D-06, 1.2D-05, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 6.568926 2 N s 18 -5.079518 1 V px
30 -4.093875 1 V dxx 108 4.023921 1 V gxxyy
36 -4.001873 1 V dxx 110 3.984554 1 V gxxzz
5 -3.208916 1 V s 48 -3.182754 1 V dxx
129 2.941303 2 N s 15 -2.400503 1 V px
Vector 133 Occ=0.000000D+00 E= 5.232743D+00
MO Center= 2.6D-01, 1.9D-06, -5.8D-06, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 44.870637 1 V s 5 -37.710756 1 V s
51 -15.361879 1 V dyy 53 -15.361390 1 V dzz
48 -13.210821 1 V dxx 7 10.254949 1 V s
18 9.806481 1 V px 6 9.210206 1 V s
117 8.539721 1 V gyyzz 108 7.872850 1 V gxxyy
Vector 134 Occ=0.000000D+00 E= 5.793863D+00
MO Center= 5.5D-01, -3.1D-06, 9.6D-06, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 13.972005 1 V s 5 -12.637679 1 V s
129 -5.979419 2 N s 6 4.780831 1 V s
51 -4.475390 1 V dyy 53 -4.475126 1 V dzz
48 -4.192595 1 V dxx 117 3.584760 1 V gyyzz
36 3.532165 1 V dxx 70 -3.532429 1 V fxxx
Vector 135 Occ=0.000000D+00 E= 8.667883D+00
MO Center= -2.8D-01, 1.2D-06, -3.7D-06, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 21.016301 1 V pz 20 -12.213205 1 V pz
14 7.598698 1 V pz 16 -6.850913 1 V py
72 -4.277031 1 V fxxz 77 -4.262727 1 V fyyz
79 -4.263016 1 V fzzz 19 3.981275 1 V py
82 -3.298218 1 V fxxz 87 -3.301529 1 V fyyz
Vector 136 Occ=0.000000D+00 E= 8.676271D+00
MO Center= -2.8D-01, 3.7D-08, -1.1D-07, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 21.019622 1 V py 19 -12.217990 1 V py
13 7.598428 1 V py 17 6.851964 1 V pz
71 -4.276998 1 V fxxy 76 -4.262801 1 V fyyy
78 -4.263111 1 V fyzz 20 -3.982810 1 V pz
81 -3.297278 1 V fxxy 86 -3.300619 1 V fyyy
Vector 137 Occ=0.000000D+00 E= 8.702853D+00
MO Center= -2.5D-01, -1.2D-06, 3.8D-06, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 7.671087 1 V px 70 -4.683992 1 V fxxx
73 -4.684640 1 V fxyy 75 -4.685097 1 V fxzz
18 3.716131 1 V px 15 3.204311 1 V px
21 2.971995 1 V px 60 -2.794025 1 V fxxx
63 -2.786085 1 V fxyy 65 -2.784759 1 V fxzz
Vector 138 Occ=0.000000D+00 E= 1.001163D+01
MO Center= -2.8D-01, 5.8D-07, -1.8D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 13.422607 1 V dyz 94 -9.006804 1 V gxxyz
101 -9.011395 1 V gyyyz 103 -9.011159 1 V gyzzz
46 -8.936064 1 V dyz 109 -6.633059 1 V gxxyz
116 -6.617865 1 V gyyyz 118 -6.618043 1 V gyzzz
33 -4.175777 1 V dyy 35 4.165624 1 V dzz
Vector 139 Occ=0.000000D+00 E= 1.001199D+01
MO Center= -2.8D-01, 5.9D-07, -1.8D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 8.341192 1 V dyz 35 -6.779268 1 V dzz
33 6.643107 1 V dyy 94 -5.597089 1 V gxxyz
101 -5.600146 1 V gyyyz 103 -5.599566 1 V gyzzz
46 -5.553114 1 V dyz 104 4.534667 1 V gzzzz
93 -4.504429 1 V gxxyy 95 4.502221 1 V gxxzz
Vector 140 Occ=0.000000D+00 E= 1.004451D+01
MO Center= -2.9D-01, -7.9D-07, 2.4D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 15.273926 1 V dxz 92 -10.118862 1 V gxxxz
97 -10.145495 1 V gxyyz 99 -10.145064 1 V gxzzz
44 -9.978397 1 V dxz 107 -7.752495 1 V gxxxz
112 -7.535364 1 V gxyyz 114 -7.535701 1 V gxzzz
31 -4.981588 1 V dxy 91 3.300266 1 V gxxxy
Vector 141 Occ=0.000000D+00 E= 1.005263D+01
MO Center= -2.9D-01, -6.5D-07, 2.0D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 15.272043 1 V dxy 91 -10.118662 1 V gxxxy
96 -10.145149 1 V gxyyy 98 -10.144636 1 V gxyzz
43 -9.978526 1 V dxy 106 -7.749480 1 V gxxxy
111 -7.534078 1 V gxyyy 113 -7.534452 1 V gxyzz
32 4.980973 1 V dxz 92 -3.300199 1 V gxxxz
Vector 142 Occ=0.000000D+00 E= 1.052858D+01
MO Center= -2.9D-01, -1.6D-07, 5.0D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 11.305025 1 V dxx 102 7.354815 1 V gyyzz
42 -6.573453 1 V dxx 90 -5.951619 1 V gxxxx
33 -5.806503 1 V dyy 35 -5.727921 1 V dzz
117 5.442458 1 V gyyzz 129 -5.311160 2 N s
105 -4.648635 1 V gxxxx 4 4.029309 1 V s
Vector 143 Occ=0.000000D+00 E= 1.189550D+01
MO Center= -2.9D-01, -1.1D-07, 3.4D-07, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 26.632857 1 V s 5 -21.809528 1 V s
4 20.716232 1 V s 30 17.092700 1 V dxx
33 14.755287 1 V dyy 35 14.728822 1 V dzz
36 11.251647 1 V dxx 39 9.512700 1 V dyy
41 9.510132 1 V dzz 93 -8.574937 1 V gxxyy
Vector 144 Occ=0.000000D+00 E= 1.256859D+01
MO Center= 1.4D+00, 7.9D-10, -2.4D-09, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 8.292538 2 N s 125 6.930324 2 N s
140 -3.226832 2 N dyy 142 -3.224950 2 N dzz
137 -3.204465 2 N dxx 146 -2.604469 2 N dyy
148 -2.605447 2 N dzz 143 -2.329714 2 N dxx
4 -2.249985 1 V s 18 -1.933659 1 V px
Vector 145 Occ=0.000000D+00 E= 5.018926D+01
MO Center= 1.3D+00, 1.8D-09, -5.5D-09, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.234680 1 V s 129 8.942398 2 N s
4 6.747561 1 V s 33 6.675920 1 V dyy
35 6.675975 1 V dzz 3 -5.768435 1 V s
2 -5.472523 1 V s 125 5.225650 2 N s
30 4.580543 1 V dxx 121 -4.308547 2 N s
Vector 146 Occ=0.000000D+00 E= 5.080649D+01
MO Center= -2.0D-01, -1.2D-09, 3.7D-09, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 43.503857 1 V s 4 41.614684 1 V s
30 29.554478 1 V dxx 33 27.844329 1 V dyy
35 27.844488 1 V dzz 2 -21.540501 1 V s
3 -21.384526 1 V s 5 -15.086021 1 V s
93 -10.661873 1 V gxxyy 95 -10.661976 1 V gxxzz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.971305D+02
MO Center= -2.8D-01, 2.5D-11, -7.6D-11, r^2= 1.7D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.981031 1 V s 2 -0.201296 1 V s
Vector 2 Occ=1.000000D+00 E=-2.244720D+01
MO Center= -2.8D-01, -2.1D-08, 6.6D-08, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.956689 1 V s 1 0.212403 1 V s
4 -0.143611 1 V s 5 0.137196 1 V s
6 -0.111049 1 V s 30 -0.041746 1 V dxx
36 -0.040684 1 V dxx 3 -0.040330 1 V s
39 -0.032578 1 V dyy 41 -0.032709 1 V dzz
Vector 3 Occ=1.000000D+00 E=-1.897485D+01
MO Center= -2.8D-01, -5.1D-09, 1.6D-08, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.000606 1 V px
Vector 4 Occ=1.000000D+00 E=-1.894584D+01
MO Center= -2.8D-01, 2.4D-08, -7.5D-08, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.951100 1 V pz 10 -0.310094 1 V py
Vector 5 Occ=1.000000D+00 E=-1.894365D+01
MO Center= -2.8D-01, -2.3D-09, 7.2D-09, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.951083 1 V py 11 0.310089 1 V pz
Vector 6 Occ=1.000000D+00 E=-1.458673D+01
MO Center= 1.4D+00, -4.8D-08, 1.5D-07, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.559156 2 N s 121 0.458266 2 N s
129 0.055771 2 N s
Vector 7 Occ=1.000000D+00 E=-2.811965D+00
MO Center= -2.8D-01, 7.4D-07, -2.3D-06, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.700569 1 V s 4 -0.272024 1 V s
30 0.200040 1 V dxx 6 -0.152327 1 V s
35 0.151683 1 V dzz 33 0.149102 1 V dyy
5 -0.110033 1 V s 36 0.062278 1 V dxx
39 0.056936 1 V dyy 41 0.056927 1 V dzz
Vector 8 Occ=1.000000D+00 E=-1.897505D+00
MO Center= -2.7D-01, 7.6D-07, -2.3D-06, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.009369 1 V px 18 0.041472 1 V px
125 0.041128 2 N s
Vector 9 Occ=1.000000D+00 E=-1.817673D+00
MO Center= -2.8D-01, -7.8D-07, 2.4D-06, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.957139 1 V pz 13 -0.311978 1 V py
17 -0.167869 1 V pz 20 0.141060 1 V pz
16 0.054719 1 V py 19 -0.045980 1 V py
Vector 10 Occ=1.000000D+00 E=-1.816112D+00
MO Center= -2.8D-01, 1.5D-07, -4.7D-07, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.957872 1 V py 14 0.312217 1 V pz
16 -0.158777 1 V py 19 0.134193 1 V py
17 -0.051751 1 V pz 20 0.043738 1 V pz
Vector 11 Occ=1.000000D+00 E=-9.277927D-01
MO Center= 1.2D+00, -1.5D-06, 4.5D-06, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.591965 2 N s 129 0.313996 2 N s
121 -0.194679 2 N s 12 -0.176132 1 V px
30 0.153160 1 V dxx 120 -0.126452 2 N s
3 -0.096686 1 V s 35 -0.080549 1 V dzz
33 -0.075671 1 V dyy 4 0.055151 1 V s
Vector 12 Occ=1.000000D+00 E=-5.276246D-01
MO Center= 1.1D+00, 1.5D-04, -4.5D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.504075 1 V dxx 126 -0.369040 2 N px
122 -0.263959 2 N px 129 -0.264795 2 N s
130 -0.224271 2 N px 35 -0.220833 1 V dzz
33 -0.211807 1 V dyy 133 -0.171813 2 N s
125 -0.128938 2 N s 3 -0.083769 1 V s
Vector 13 Occ=1.000000D+00 E=-5.246513D-01
MO Center= 9.8D-01, -7.1D-07, 2.9D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.649748 1 V dxy 127 0.351835 2 N py
131 0.295597 2 N py 123 0.240101 2 N py
32 0.211850 1 V dxz 128 0.114714 2 N pz
132 0.096378 2 N pz 19 0.082957 1 V py
106 0.077942 1 V gxxxy 124 0.078284 2 N pz
Vector 14 Occ=0.000000D+00 E=-4.155733D-01
MO Center= 8.2D-01, -1.7D-04, 5.3D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.818720 1 V dxz 128 0.302058 2 N pz
132 0.277607 2 N pz 31 -0.266939 1 V dxy
124 0.206248 2 N pz 127 -0.098485 2 N py
131 -0.090513 2 N py 50 0.089807 1 V dxz
107 0.074467 1 V gxxxz 123 -0.067247 2 N py
Vector 15 Occ=0.000000D+00 E=-3.270431D-01
MO Center= -5.2D-01, -6.3D-05, 2.0D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.614964 1 V s 30 -0.303730 1 V dxx
35 0.291096 1 V dzz 33 0.287240 1 V dyy
3 -0.135538 1 V s 15 -0.124734 1 V px
7 0.094401 1 V s 5 -0.085360 1 V s
6 -0.079577 1 V s 129 -0.072586 2 N s
Vector 16 Occ=0.000000D+00 E=-2.773579D-01
MO Center= -2.6D-01, -2.4D-04, 7.4D-04, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.349550 1 V dxy 32 0.439931 1 V dxz
131 -0.189658 2 N py 49 0.176417 1 V dxy
127 -0.172323 2 N py 16 -0.169203 1 V py
19 -0.123314 1 V py 123 -0.116566 2 N py
37 0.089642 1 V dxy 135 -0.089126 2 N py
Vector 17 Occ=0.000000D+00 E=-2.734788D-01
MO Center= -2.9D-01, -1.1D-04, 3.2D-04, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.972735 1 V dyz 35 -0.669883 1 V dzz
33 0.658961 1 V dyy 52 0.148186 1 V dyz
40 0.107556 1 V dyz 53 -0.104429 1 V dzz
51 0.097971 1 V dyy 41 -0.073683 1 V dzz
39 0.073269 1 V dyy 46 0.055732 1 V dyz
Vector 18 Occ=0.000000D+00 E=-2.732898D-01
MO Center= -2.9D-01, 2.5D-04, -7.6D-04, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.329053 1 V dyz 33 -0.486431 1 V dyy
35 0.486496 1 V dzz 52 0.205703 1 V dyz
40 0.148466 1 V dyz 46 0.076544 1 V dyz
51 -0.075287 1 V dyy 53 0.075271 1 V dzz
39 -0.054348 1 V dyy 41 0.054351 1 V dzz
Vector 19 Occ=0.000000D+00 E=-2.614015D-01
MO Center= -2.3D-01, 1.8D-03, -5.4D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.201834 1 V dxz 31 -0.391787 1 V dxy
17 -0.270440 1 V pz 132 -0.194285 2 N pz
50 0.178292 1 V dxz 128 -0.170400 2 N pz
124 -0.115223 2 N pz 20 -0.107849 1 V pz
136 -0.101833 2 N pz 16 0.088496 1 V py
Vector 20 Occ=0.000000D+00 E=-2.570780D-01
MO Center= -8.0D-01, -1.5D-03, 4.7D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.619295 1 V dxx 18 -0.291205 1 V px
33 -0.276409 1 V dyy 15 -0.252704 1 V px
35 -0.241091 1 V dzz 130 0.197115 2 N px
126 0.180178 2 N px 7 0.137054 1 V s
122 0.130141 2 N px 24 -0.122233 1 V px
Vector 21 Occ=0.000000D+00 E=-1.647436D-01
MO Center= -3.4D-01, -4.0D-05, 1.2D-04, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.706757 1 V py 19 -0.967564 1 V py
31 0.610111 1 V dxy 17 0.554700 1 V pz
25 0.448911 1 V py 20 -0.314105 1 V pz
131 -0.232300 2 N py 32 0.198752 1 V dxz
127 -0.173245 2 N py 135 -0.170443 2 N py
Vector 22 Occ=0.000000D+00 E=-1.530547D-01
MO Center= -2.9D-01, -1.4D-04, 4.1D-04, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.678905 1 V pz 20 -0.997974 1 V pz
32 0.717163 1 V dxz 16 -0.548405 1 V py
26 0.465079 1 V pz 19 0.326334 1 V py
132 -0.268400 2 N pz 31 -0.233621 1 V dxy
136 -0.214465 2 N pz 128 -0.195503 2 N pz
Vector 23 Occ=0.000000D+00 E=-1.148780D-01
MO Center= 1.2D+00, 4.7D-05, -1.6D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.581712 1 V px 7 0.572047 1 V s
8 0.394228 1 V s 129 -0.368290 2 N s
30 0.302701 1 V dxx 33 -0.206623 1 V dyy
133 -0.196641 2 N s 35 -0.193516 1 V dzz
27 0.165318 1 V px 4 -0.138314 1 V s
Vector 24 Occ=0.000000D+00 E=-9.442389D-02
MO Center= -3.0D+00, -2.6D-04, 6.7D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.168914 1 V s 27 -0.460529 1 V px
4 -0.390051 1 V s 24 -0.314145 1 V px
18 0.246517 1 V px 15 0.230521 1 V px
133 -0.190939 2 N s 30 -0.185575 1 V dxx
7 0.175785 1 V s 129 -0.162173 2 N s
Vector 25 Occ=0.000000D+00 E=-7.279442D-02
MO Center= 1.2D+00, -1.0D-03, 3.2D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.135372 1 V dxy 49 0.492925 1 V dxy
28 0.478146 1 V py 56 0.365345 1 V dxz
19 -0.302542 1 V py 31 -0.246497 1 V dxy
50 0.158783 1 V dxz 29 0.151990 1 V pz
81 -0.126335 1 V fxxy 16 0.121564 1 V py
Vector 26 Occ=0.000000D+00 E=-7.078936D-02
MO Center= 1.3D+00, -5.2D-03, -1.7D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.055941 1 V dxz 29 0.587003 1 V pz
50 0.436705 1 V dxz 55 -0.337180 1 V dxy
32 -0.232396 1 V dxz 28 -0.190508 1 V py
20 -0.189401 1 V pz 49 -0.139266 1 V dxy
82 -0.118976 1 V fxxz 31 0.074378 1 V dxy
Vector 27 Occ=0.000000D+00 E=-7.068972D-02
MO Center= -2.8D-01, 5.9D-03, -1.5D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.166597 1 V dyz 57 -0.416144 1 V dyy
59 0.416026 1 V dzz 52 0.343937 1 V dyz
34 -0.314201 1 V dyz 51 -0.123248 1 V dyy
53 0.122221 1 V dzz 35 -0.112375 1 V dzz
33 0.111801 1 V dyy 40 0.025172 1 V dyz
Vector 28 Occ=0.000000D+00 E=-6.922005D-02
MO Center= -2.8D-01, -5.6D-05, 9.9D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.836252 1 V dyz 57 0.642392 1 V dyy
59 -0.529654 1 V dzz 52 0.236638 1 V dyz
34 -0.214772 1 V dyz 51 0.182627 1 V dyy
35 0.153484 1 V dzz 53 -0.149238 1 V dzz
33 -0.147609 1 V dyy 8 -0.115107 1 V s
Vector 29 Occ=0.000000D+00 E=-6.469389D-02
MO Center= -1.9D+00, -3.1D-04, -2.3D-04, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.824661 1 V py 19 -1.175999 1 V py
28 -0.990871 1 V py 55 0.855894 1 V dxy
17 0.601645 1 V pz 20 -0.388261 1 V pz
25 0.365056 1 V py 29 -0.324494 1 V pz
49 0.316106 1 V dxy 56 0.278364 1 V dxz
Vector 30 Occ=0.000000D+00 E=-6.279287D-02
MO Center= -2.0D+00, 1.7D-03, -4.3D-03, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.694417 1 V pz 20 -1.086107 1 V pz
56 1.004029 1 V dxz 29 -0.945899 1 V pz
16 -0.548882 1 V py 26 0.441237 1 V pz
50 0.370016 1 V dxz 19 0.351189 1 V py
136 -0.339583 2 N pz 55 -0.328868 1 V dxy
Vector 31 Occ=0.000000D+00 E=-6.180000D-02
MO Center= 8.4D-01, -9.5D-04, 3.5D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.846711 1 V dxx 59 -0.613497 1 V dzz
57 -0.549416 1 V dyy 8 0.513871 1 V s
133 -0.297827 2 N s 27 0.268975 1 V px
48 0.257278 1 V dxx 24 0.214273 1 V px
129 -0.207117 2 N s 134 -0.199725 2 N px
Vector 32 Occ=0.000000D+00 E=-4.142980D-02
MO Center= 1.9D+00, 2.3D-04, -6.0D-04, r^2= 4.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 6.856608 1 V s 54 -2.182115 1 V dxx
7 -2.022676 1 V s 59 -1.688955 1 V dzz
57 -1.676817 1 V dyy 24 -0.807887 1 V px
27 0.792769 1 V px 51 -0.703594 1 V dyy
53 -0.688997 1 V dzz 48 -0.627714 1 V dxx
Vector 33 Occ=0.000000D+00 E=-3.113002D-02
MO Center= -3.4D+00, -7.7D-05, 2.8D-04, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 6.616826 1 V s 133 -2.339472 2 N s
57 -2.314187 1 V dyy 59 -2.314414 1 V dzz
24 2.237032 1 V px 54 -2.003770 1 V dxx
27 -1.429649 1 V px 4 1.294749 1 V s
53 -0.804552 1 V dzz 51 -0.794241 1 V dyy
Vector 34 Occ=0.000000D+00 E= 7.371065D-03
MO Center= 1.0D-01, -6.5D-05, 1.8D-05, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 23.161279 1 V py 19 -18.150463 1 V py
17 7.384129 1 V pz 20 -5.786637 1 V pz
25 -3.034651 1 V py 86 -1.926333 1 V fyyy
88 -1.926304 1 V fyzz 81 -1.874546 1 V fxxy
28 1.508622 1 V py 22 -1.146874 1 V py
Vector 35 Occ=0.000000D+00 E= 7.995454D-03
MO Center= 8.6D-02, -3.4D-05, 1.4D-04, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 23.664347 1 V pz 20 -18.553588 1 V pz
16 -7.544792 1 V py 19 5.915328 1 V py
26 -3.047080 1 V pz 87 -1.968740 1 V fyyz
89 -1.965694 1 V fzzz 82 -1.929936 1 V fxxz
29 1.510753 1 V pz 23 -1.171940 1 V pz
Vector 36 Occ=0.000000D+00 E= 3.416781D-02
MO Center= -2.6D-01, 2.8D-05, -8.6D-06, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.957713 1 V dyz 58 -1.403732 1 V dyz
34 -1.093527 1 V dyz 53 0.722166 1 V dzz
51 -0.712962 1 V dyy 40 -0.642300 1 V dyz
57 0.542433 1 V dyy 59 -0.486477 1 V dzz
33 0.410346 1 V dyy 35 -0.391437 1 V dzz
Vector 37 Occ=0.000000D+00 E= 3.519566D-02
MO Center= 1.3D-02, 8.8D-06, -1.8D-05, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 4.479150 1 V s 57 -2.619339 1 V dyy
7 1.893435 1 V s 54 -1.604296 1 V dxx
59 -1.485839 1 V dzz 52 1.181225 1 V dyz
53 -1.172191 1 V dzz 48 -1.159978 1 V dxx
33 -1.130917 1 V dyy 24 -0.938713 1 V px
Vector 38 Occ=0.000000D+00 E= 3.592750D-02
MO Center= 1.5D-01, 7.6D-05, -1.8D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.812281 1 V s 59 -2.159119 1 V dzz
48 -1.939606 1 V dxx 24 -1.772202 1 V px
133 1.418108 2 N s 57 -1.387672 1 V dyy
54 -1.106775 1 V dxx 35 -0.999207 1 V dzz
52 -0.766529 1 V dyz 7 0.737630 1 V s
Vector 39 Occ=0.000000D+00 E= 3.690928D-02
MO Center= -3.7D-01, -2.6D-05, -3.1D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 9.752223 1 V py 19 -7.773616 1 V py
17 3.164332 1 V pz 49 3.033970 1 V dxy
20 -2.522400 1 V pz 55 -1.304119 1 V dxy
31 -1.210501 1 V dxy 135 -0.992195 2 N py
50 0.984228 1 V dxz 81 -0.933480 1 V fxxy
Vector 40 Occ=0.000000D+00 E= 3.863911D-02
MO Center= -3.0D-01, 3.3D-04, -1.0D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 8.981532 1 V pz 20 -7.156588 1 V pz
50 3.168614 1 V dxz 16 -2.912853 1 V py
19 2.320915 1 V py 32 -1.274863 1 V dxz
56 -1.223908 1 V dxz 136 -1.195153 2 N pz
49 -1.027892 1 V dxy 38 -0.918018 1 V dxz
Vector 41 Occ=0.000000D+00 E= 3.949937D-02
MO Center= 1.4D-02, -3.8D-04, 1.2D-03, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 8.072284 1 V s 7 6.110929 1 V s
59 -3.805156 1 V dzz 54 -3.646547 1 V dxx
57 -3.533691 1 V dyy 133 -3.337285 2 N s
129 -2.938355 2 N s 51 -2.259001 1 V dyy
53 -1.873192 1 V dzz 18 1.467119 1 V px
Vector 42 Occ=0.000000D+00 E= 5.897645D-02
MO Center= 1.1D+00, 1.5D-05, -9.7D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.529766 1 V py 19 -3.031871 1 V py
135 -2.982668 2 N py 25 1.904080 1 V py
49 1.665596 1 V dxy 17 1.145922 1 V pz
55 1.082472 1 V dxy 20 -0.984336 1 V pz
136 -0.968671 2 N pz 26 0.618365 1 V pz
Vector 43 Occ=0.000000D+00 E= 6.200859D-02
MO Center= 9.8D-01, 1.5D-03, -4.5D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 6.762793 1 V s 7 5.065150 1 V s
54 -4.052031 1 V dxx 133 -3.546812 2 N s
4 3.301842 1 V s 134 3.274122 2 N px
57 -2.862227 1 V dyy 59 -2.862588 1 V dzz
51 -2.293452 1 V dyy 53 -2.297701 1 V dzz
Vector 44 Occ=0.000000D+00 E= 6.439900D-02
MO Center= 1.1D+00, -1.4D-03, 4.3D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.914394 2 N pz 17 -2.501053 1 V pz
20 2.211660 1 V pz 26 -1.921579 1 V pz
50 -1.438720 1 V dxz 56 -1.152989 1 V dxz
135 -0.946682 2 N py 16 0.812923 1 V py
19 -0.718798 1 V py 25 0.624207 1 V py
Vector 45 Occ=0.000000D+00 E= 9.679470D-02
MO Center= 1.7D-01, 3.2D-05, -9.2D-05, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 9.201909 2 N s 7 -6.572918 1 V s
24 -4.055394 1 V px 8 -3.171361 1 V s
129 -2.474253 2 N s 57 2.206531 1 V dyy
59 2.207540 1 V dzz 4 -1.734861 1 V s
18 -1.270859 1 V px 134 -1.230476 2 N px
Vector 46 Occ=0.000000D+00 E= 1.788296D-01
MO Center= -2.7D-01, -9.6D-07, 2.1D-06, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.123848 1 V fxyz 83 -1.127742 1 V fxyy
85 1.128016 1 V fxzz 74 -0.071839 1 V fxyz
34 0.059153 1 V dyz 147 0.056513 2 N dyz
52 -0.055607 1 V dyz 40 0.052176 1 V dyz
64 0.047469 1 V fxyz 116 -0.037316 1 V gyyyz
Vector 47 Occ=0.000000D+00 E= 1.805602D-01
MO Center= -2.6D-01, -1.9D-05, 5.9D-05, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.255217 1 V fxyz 83 1.605238 1 V fxyy
85 -1.517817 1 V fxzz 7 -0.218490 1 V s
129 0.143676 2 N s 8 -0.119454 1 V s
53 0.094757 1 V dzz 57 0.074432 1 V dyy
54 0.065114 1 V dxx 33 0.064076 1 V dyy
Vector 48 Occ=0.000000D+00 E= 2.054677D-01
MO Center= -2.9D-01, 1.3D-05, -4.6D-05, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 1.939621 1 V fyyz 88 -1.414913 1 V fyzz
89 -0.644196 1 V fzzz 86 0.476779 1 V fyyy
16 -0.062870 1 V py 19 0.055515 1 V py
77 -0.052765 1 V fyyz 78 0.037933 1 V fyzz
67 0.028750 1 V fyyz
Vector 49 Occ=0.000000D+00 E= 2.066146D-01
MO Center= -2.9D-01, 1.5D-06, 3.4D-07, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.553250 1 V pz 20 -2.143607 1 V pz
88 2.009024 1 V fyzz 87 1.193226 1 V fyyz
16 -0.826815 1 V py 19 0.694075 1 V py
89 -0.696952 1 V fzzz 86 -0.572708 1 V fyyy
82 -0.193182 1 V fxxz 23 -0.126168 1 V pz
Vector 50 Occ=0.000000D+00 E= 2.304746D-01
MO Center= -9.4D-01, 3.7D-05, 4.9D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 22.308572 1 V s 8 10.129014 1 V s
51 -8.548354 1 V dyy 53 -8.557578 1 V dzz
48 -6.468007 1 V dxx 129 -6.163470 2 N s
54 -5.980467 1 V dxx 57 -6.001272 1 V dyy
59 -5.997560 1 V dzz 4 5.109839 1 V s
Vector 51 Occ=0.000000D+00 E= 2.344862D-01
MO Center= -3.4D-01, -1.8D-04, -5.3D-05, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 86.246118 1 V py 19 -71.944089 1 V py
17 28.220692 1 V pz 20 -23.541016 1 V pz
81 -7.978645 1 V fxxy 86 -7.705551 1 V fyyy
88 -7.707652 1 V fyzz 22 -4.311766 1 V py
25 -3.747237 1 V py 13 3.017325 1 V py
Vector 52 Occ=0.000000D+00 E= 2.352413D-01
MO Center= -3.3D-01, 1.4D-04, -4.1D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 86.399362 1 V pz 20 -72.055432 1 V pz
16 -28.271730 1 V py 19 23.577982 1 V py
82 -7.949231 1 V fxxz 87 -7.774657 1 V fyyz
89 -7.716377 1 V fzzz 23 -4.319851 1 V pz
26 -3.731150 1 V pz 14 3.027563 1 V pz
Vector 53 Occ=0.000000D+00 E= 2.608773D-01
MO Center= 4.3D-01, -3.5D-06, 1.1D-05, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 8.698084 2 N s 129 -5.897537 2 N s
4 -5.013550 1 V s 85 -3.900364 1 V fxzz
83 -3.872408 1 V fxyy 134 -3.761601 2 N px
15 2.486050 1 V px 5 2.303130 1 V s
36 2.209389 1 V dxx 24 -1.803358 1 V px
Vector 54 Occ=0.000000D+00 E= 3.126434D-01
MO Center= -2.4D-01, 8.8D-06, -2.6D-05, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.037653 1 V py 19 -11.182011 1 V py
17 4.536163 1 V pz 20 -3.613385 1 V pz
49 3.012332 1 V dxy 81 2.830916 1 V fxxy
86 -1.843247 1 V fyyy 88 -1.837850 1 V fyzz
135 -1.730562 2 N py 131 -1.068487 2 N py
Vector 55 Occ=0.000000D+00 E= 3.138451D-01
MO Center= -2.6D-01, 3.3D-05, -1.0D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 12.818794 1 V pz 20 -10.171445 1 V pz
16 -4.144704 1 V py 19 3.288743 1 V py
50 3.018164 1 V dxz 82 2.953466 1 V fxxz
87 -1.734317 1 V fyyz 89 -1.720858 1 V fzzz
136 -1.697958 2 N pz 132 -1.095105 2 N pz
Vector 56 Occ=0.000000D+00 E= 3.334331D-01
MO Center= -8.9D-01, -1.7D-06, 6.2D-06, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 9.588643 2 N s 4 -7.612779 1 V s
5 3.679562 1 V s 48 -3.046068 1 V dxx
24 -2.956345 1 V px 18 -2.760058 1 V px
35 -2.349454 1 V dzz 33 -2.325578 1 V dyy
80 -2.178699 1 V fxxx 36 2.035795 1 V dxx
Vector 57 Occ=0.000000D+00 E= 3.909574D-01
MO Center= -2.8D-01, 8.5D-06, -2.2D-05, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 5.898167 1 V dyz 34 4.590011 1 V dyz
116 -2.499947 1 V gyyyz 118 -2.498948 1 V gyzzz
109 -2.422004 1 V gxxyz 39 -2.168008 1 V dyy
41 2.168749 1 V dzz 52 -2.120026 1 V dyz
33 -1.687089 1 V dyy 35 1.687824 1 V dzz
Vector 58 Occ=0.000000D+00 E= 3.919492D-01
MO Center= -2.8D-01, 2.2D-06, -8.5D-06, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.331705 1 V dyz 34 3.370583 1 V dyz
41 -2.957434 1 V dzz 39 2.933896 1 V dyy
33 2.291549 1 V dyy 35 -2.292617 1 V dzz
116 -1.834671 1 V gyyyz 118 -1.832835 1 V gyzzz
109 -1.778857 1 V gxxyz 52 -1.559477 1 V dyz
Vector 59 Occ=0.000000D+00 E= 4.104547D-01
MO Center= -2.2D-01, 4.4D-06, -1.3D-05, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 7.647055 1 V dxy 16 -6.628069 1 V py
31 6.088641 1 V dxy 19 5.854392 1 V py
106 -3.138781 1 V gxxxy 111 -3.153111 1 V gxyyy
113 -3.153986 1 V gxyzz 38 2.488875 1 V dxz
49 -2.393578 1 V dxy 17 -2.157850 1 V pz
Vector 60 Occ=0.000000D+00 E= 4.137533D-01
MO Center= -2.1D-01, -7.1D-06, 2.0D-05, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 7.683063 1 V dxz 17 -6.574710 1 V pz
32 6.122989 1 V dxz 20 5.844200 1 V pz
112 -3.164458 1 V gxyyz 114 -3.168934 1 V gxzzz
107 -3.146928 1 V gxxxz 37 -2.500724 1 V dxy
50 -2.366178 1 V dxz 16 2.139237 1 V py
Vector 61 Occ=0.000000D+00 E= 5.071018D-01
MO Center= 1.3D+00, -3.9D-06, 1.2D-05, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 10.411605 1 V s 5 -5.988210 1 V s
7 5.351243 1 V s 133 -5.273134 2 N s
80 4.581658 1 V fxxx 51 -4.152137 1 V dyy
53 -4.172473 1 V dzz 48 -3.616852 1 V dxx
15 -3.504777 1 V px 85 2.902073 1 V fxzz
Vector 62 Occ=0.000000D+00 E= 5.707526D-01
MO Center= 1.2D+00, 5.4D-06, -1.6D-05, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 8.128695 2 N s 133 -6.747417 2 N s
125 -3.538676 2 N s 18 3.146237 1 V px
83 -2.160062 1 V fxyy 85 -2.164604 1 V fxzz
143 -1.890281 2 N dxx 24 1.833169 1 V px
36 1.773709 1 V dxx 146 -1.728682 2 N dyy
Vector 63 Occ=0.000000D+00 E= 6.084936D-01
MO Center= -1.1D+00, 1.0D-05, 9.9D-07, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.738909 1 V s 4 15.229018 1 V s
48 -13.079556 1 V dxx 51 -12.540970 1 V dyy
53 -12.546113 1 V dzz 5 -8.394369 1 V s
8 6.762577 1 V s 18 4.924585 1 V px
129 -4.431373 2 N s 57 -4.404928 1 V dyy
Vector 64 Occ=0.000000D+00 E= 6.332465D-01
MO Center= 4.1D-01, -7.9D-06, -5.3D-06, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 66.992080 1 V py 19 -49.018321 1 V py
17 21.680683 1 V pz 20 -15.863514 1 V pz
86 -10.219060 1 V fyyy 88 -10.219277 1 V fyzz
81 -9.805843 1 V fxxy 13 3.896643 1 V py
22 -3.750691 1 V py 87 -3.307175 1 V fyyz
Vector 65 Occ=0.000000D+00 E= 6.374206D-01
MO Center= 2.1D-01, 5.3D-05, -1.6D-04, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 72.185642 1 V pz 20 -52.986372 1 V pz
16 -23.395270 1 V py 19 17.173150 1 V py
87 -10.923593 1 V fyyz 89 -10.926110 1 V fzzz
82 -10.629757 1 V fxxz 14 4.146256 1 V pz
23 -4.032412 1 V pz 86 3.539896 1 V fyyy
Vector 66 Occ=0.000000D+00 E= 6.828649D-01
MO Center= 8.3D-01, -7.7D-07, 1.8D-06, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 48.790697 1 V py 19 -37.090623 1 V py
17 15.899822 1 V pz 20 -12.086830 1 V pz
81 -7.665565 1 V fxxy 86 -6.741043 1 V fyyy
88 -6.741818 1 V fyzz 22 -2.658654 1 V py
82 -2.497825 1 V fxxz 13 2.393161 1 V py
Vector 67 Occ=0.000000D+00 E= 6.951925D-01
MO Center= 1.0D+00, 7.0D-05, -2.1D-04, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 40.729296 1 V pz 20 -31.169412 1 V pz
16 -13.251656 1 V py 19 10.141400 1 V py
82 -6.425537 1 V fxxz 87 -5.528433 1 V fyyz
89 -5.531541 1 V fzzz 23 -2.207231 1 V pz
132 2.171103 2 N pz 81 2.090773 1 V fxxy
Vector 68 Occ=0.000000D+00 E= 7.269711D-01
MO Center= 6.5D-01, -8.5D-05, 2.6D-04, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 -10.526063 2 N s 4 9.905831 1 V s
7 5.578565 1 V s 83 5.501344 1 V fxyy
85 5.495388 1 V fxzz 5 -4.496928 1 V s
80 4.508097 1 V fxxx 15 -4.175773 1 V px
51 -3.907144 1 V dyy 53 -3.907492 1 V dzz
Vector 69 Occ=0.000000D+00 E= 9.044735D-01
MO Center= 9.4D-01, -1.8D-05, 5.5D-05, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.507599 1 V fxyz 109 -1.509093 1 V gxxyz
147 -1.276567 2 N dyz 40 0.855623 1 V dyz
74 -0.829989 1 V fxyz 34 0.728557 1 V dyz
83 -0.549367 1 V fxyy 85 0.549403 1 V fxzz
108 0.549942 1 V gxxyy 110 -0.549967 1 V gxxzz
Vector 70 Occ=0.000000D+00 E= 9.076375D-01
MO Center= 9.4D-01, -3.5D-05, 1.1D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.100050 1 V fxyz 109 -1.096974 1 V gxxyz
147 -0.928673 2 N dyz 83 0.801908 1 V fxyy
108 -0.779651 1 V gxxyy 110 0.725574 1 V gxxzz
85 -0.707467 1 V fxzz 148 0.648371 2 N dzz
146 -0.625857 2 N dyy 40 0.610394 1 V dyz
Vector 71 Occ=0.000000D+00 E= 1.033232D+00
MO Center= 3.1D-01, 1.7D-05, -5.4D-05, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.712064 1 V dxy 31 3.631781 1 V dxy
16 3.369289 1 V py 111 -2.080943 1 V gxyyy
113 -2.073133 1 V gxyzz 86 -1.767093 1 V fyyy
88 -1.773736 1 V fyzz 71 -1.712375 1 V fxxy
131 -1.541127 2 N py 144 1.289529 2 N dxy
Vector 72 Occ=0.000000D+00 E= 1.041704D+00
MO Center= 3.0D-01, -1.3D-06, 3.8D-06, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 3.573736 1 V dxz 32 3.493393 1 V dxz
17 3.024129 1 V pz 112 -2.016380 1 V gxyyz
114 -2.008144 1 V gxzzz 72 -1.710936 1 V fxxz
89 -1.700615 1 V fzzz 87 -1.692115 1 V fyyz
132 -1.551415 2 N pz 145 1.290342 2 N dxz
Vector 73 Occ=0.000000D+00 E= 1.054699D+00
MO Center= -3.3D-01, 3.5D-05, -1.1D-04, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 17.910984 1 V s 133 -14.638639 2 N s
129 -13.486044 2 N s 5 -7.752355 1 V s
18 7.506948 1 V px 30 4.814040 1 V dxx
51 -4.697031 1 V dyy 53 -4.705190 1 V dzz
80 4.335865 1 V fxxx 6 -4.095507 1 V s
Vector 74 Occ=0.000000D+00 E= 1.138943D+00
MO Center= -4.3D-01, -5.1D-05, 1.6D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.378449 1 V fxyz 109 -2.201776 1 V gxxyz
34 1.687129 1 V dyz 40 1.680874 1 V dyz
84 -1.379468 1 V fxyz 73 -1.196244 1 V fxyy
75 1.196238 1 V fxzz 116 -0.940657 1 V gyyyz
118 -0.935607 1 V gyzzz 108 0.779344 1 V gxxyy
Vector 75 Occ=0.000000D+00 E= 1.139098D+00
MO Center= -4.3D-01, -5.9D-05, 1.8D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 2.390195 1 V fxyz 73 1.687087 1 V fxyy
75 -1.688356 1 V fxzz 109 -1.566413 1 V gxxyz
34 1.197748 1 V dyz 40 1.193516 1 V dyz
108 -1.110796 1 V gxxyy 110 1.100818 1 V gxxzz
84 -0.975115 1 V fxyz 35 -0.873586 1 V dzz
Vector 76 Occ=0.000000D+00 E= 1.145643D+00
MO Center= -3.1D-01, 8.7D-05, -2.7D-04, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.165505 1 V fyyz 78 -1.587728 1 V fyzz
87 -1.046321 1 V fyyz 88 0.755208 1 V fyzz
79 -0.724666 1 V fzzz 76 0.520508 1 V fyyy
89 0.346224 1 V fzzz 112 -0.301839 1 V gxyyz
86 -0.260584 1 V fyyy 111 -0.174926 1 V gxyyy
Vector 77 Occ=0.000000D+00 E= 1.145900D+00
MO Center= -3.1D-01, 9.0D-05, -2.7D-04, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.170951 1 V fyzz 77 1.571501 1 V fyyz
88 -1.037334 1 V fyzz 87 -0.787845 1 V fyyz
76 -0.719462 1 V fyyy 79 -0.536906 1 V fzzz
86 0.356615 1 V fyyy 112 -0.260959 1 V gxyyz
113 -0.243404 1 V gxyzz 89 0.228967 1 V fzzz
Vector 78 Occ=0.000000D+00 E= 1.172779D+00
MO Center= -5.6D-01, 8.8D-06, -2.9D-05, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 9.229513 1 V dxy 37 9.173586 1 V dxy
106 -6.751417 1 V gxxxy 16 -6.520803 1 V py
111 -5.971082 1 V gxyyy 113 -5.974732 1 V gxyzz
19 5.148900 1 V py 32 3.001176 1 V dxz
38 2.982995 1 V dxz 43 2.611714 1 V dxy
Vector 79 Occ=0.000000D+00 E= 1.174372D+00
MO Center= -5.5D-01, -3.9D-06, 1.6D-05, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 9.289356 1 V dxz 38 9.233496 1 V dxz
107 -6.752493 1 V gxxxz 17 -6.543105 1 V pz
112 -6.013356 1 V gxyyz 114 -6.022707 1 V gxzzz
20 5.263672 1 V pz 31 -3.020625 1 V dxy
37 -3.002456 1 V dxy 44 2.628205 1 V dxz
Vector 80 Occ=0.000000D+00 E= 1.181742D+00
MO Center= -1.7D-01, -3.8D-05, 1.2D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 7.482071 1 V dyz 40 7.307745 1 V dyz
116 -5.212810 1 V gyyyz 118 -5.221127 1 V gyzzz
109 -5.104297 1 V gxxyz 33 -2.746446 1 V dyy
35 2.746446 1 V dzz 39 -2.682534 1 V dyy
41 2.682371 1 V dzz 46 2.073442 1 V dyz
Vector 81 Occ=0.000000D+00 E= 1.182390D+00
MO Center= -1.7D-01, -4.5D-05, 1.4D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 5.495311 1 V dyz 40 5.368697 1 V dyz
118 -3.845866 1 V gyzzz 116 -3.816145 1 V gyyyz
33 3.736752 1 V dyy 35 -3.748596 1 V dzz
109 -3.748143 1 V gxxyz 41 -3.686929 1 V dzz
39 3.625941 1 V dyy 115 -2.608462 1 V gyyyy
Vector 82 Occ=0.000000D+00 E= 1.211971D+00
MO Center= -6.8D-03, 2.1D-05, -6.6D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 11.880200 1 V s 5 -5.445997 1 V s
129 -5.333566 2 N s 30 5.210636 1 V dxx
36 4.420825 1 V dxx 51 -4.276938 1 V dyy
53 -4.271342 1 V dzz 133 -4.233567 2 N s
41 -4.036025 1 V dzz 39 -4.014194 1 V dyy
Vector 83 Occ=0.000000D+00 E= 1.379696D+00
MO Center= -2.5D-01, 2.8D-06, -8.6D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 5.238709 1 V gxyyz 113 -3.835021 1 V gxyzz
114 -1.754700 1 V gxzzz 111 1.252416 1 V gxyyy
97 -0.412494 1 V gxyyz 98 0.299003 1 V gxyzz
99 0.137108 1 V gxzzz 77 0.109059 1 V fyyz
96 -0.100811 1 V gxyyy 78 -0.084006 1 V fyzz
Vector 84 Occ=0.000000D+00 E= 1.380112D+00
MO Center= -2.5D-01, 2.3D-06, -7.1D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 5.246179 1 V gxyzz 112 3.811197 1 V gxyyz
111 -1.747060 1 V gxyyy 114 -1.276107 1 V gxzzz
98 -0.412438 1 V gxyzz 97 -0.297983 1 V gxyyz
96 0.136747 1 V gxyyy 78 0.116554 1 V fyzz
99 0.101528 1 V gxzzz 87 -0.086813 1 V fyyz
Vector 85 Occ=0.000000D+00 E= 1.395894D+00
MO Center= -2.8D-01, -9.3D-06, 2.9D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.357803 1 V gyyzz 116 0.982213 1 V gyyyz
118 -0.955861 1 V gyzzz 115 -0.729599 1 V gyyyy
119 -0.720174 1 V gzzzz 102 -0.338327 1 V gyyzz
103 0.079302 1 V gyzzz 101 -0.072429 1 V gyyyz
104 0.059396 1 V gzzzz 100 0.056949 1 V gyyyy
Vector 86 Occ=0.000000D+00 E= 1.396021D+00
MO Center= -2.8D-01, -8.6D-06, 2.6D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 2.914990 1 V gyyyz 118 -2.892185 1 V gyzzz
117 -1.432661 1 V gyyzz 115 0.260685 1 V gyyyy
119 0.244682 1 V gzzzz 103 0.230270 1 V gyzzz
101 -0.224278 1 V gyyyz 4 0.182780 1 V s
7 0.141526 1 V s 102 0.132940 1 V gyyzz
Vector 87 Occ=0.000000D+00 E= 1.425291D+00
MO Center= -3.0D-01, -2.3D-05, 7.2D-05, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 21.345397 1 V s 7 18.009243 1 V s
48 -14.706083 1 V dxx 51 -14.362136 1 V dyy
53 -14.366437 1 V dzz 39 -11.159811 1 V dyy
41 -11.133837 1 V dzz 6 -10.656915 1 V s
36 -10.150741 1 V dxx 5 -8.224223 1 V s
Vector 88 Occ=0.000000D+00 E= 1.449322D+00
MO Center= 7.0D-02, -1.8D-07, 5.7D-07, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.261447 1 V gxyyy 113 3.238777 1 V gxyzz
19 2.991801 1 V py 31 -1.743545 1 V dxy
37 -1.750436 1 V dxy 16 -1.615918 1 V py
81 -1.394807 1 V fxxy 71 1.229641 1 V fxxy
144 1.137475 2 N dxy 112 1.084718 1 V gxyyz
Vector 89 Occ=0.000000D+00 E= 1.452194D+00
MO Center= 7.5D-02, -4.8D-06, 1.5D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.231923 1 V gxyyz 114 3.214363 1 V gxzzz
20 2.968018 1 V pz 17 -1.697174 1 V pz
32 -1.681295 1 V dxz 38 -1.688339 1 V dxz
82 -1.331779 1 V fxxz 72 1.242247 1 V fxxz
145 1.143634 2 N dxz 111 -1.055038 1 V gxyyy
Vector 90 Occ=0.000000D+00 E= 1.459373D+00
MO Center= -6.2D-01, 9.0D-06, -2.8D-05, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 11.523689 1 V px 80 -9.486769 1 V fxxx
83 -8.327364 1 V fxyy 85 -8.324694 1 V fxzz
15 6.459196 1 V px 12 5.158667 1 V px
36 -4.892450 1 V dxx 7 4.567849 1 V s
4 4.269502 1 V s 73 -4.268964 1 V fxyy
Vector 91 Occ=0.000000D+00 E= 1.540811D+00
MO Center= -2.8D-01, 1.9D-05, -4.1D-05, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 16.174777 1 V pz 82 -9.349614 1 V fxxz
87 -9.224862 1 V fyyz 89 -9.226884 1 V fzzz
19 -7.599043 1 V py 14 5.459408 1 V pz
72 -4.508598 1 V fxxz 77 -4.380241 1 V fyyz
79 -4.376998 1 V fzzz 81 4.392978 1 V fxxy
Vector 92 Occ=0.000000D+00 E= 1.540841D+00
MO Center= -2.8D-01, -4.4D-06, -4.3D-06, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 16.155409 1 V py 81 -9.345168 1 V fxxy
86 -9.215066 1 V fyyy 88 -9.215066 1 V fyzz
20 7.594030 1 V pz 13 5.455699 1 V py
71 -4.517937 1 V fxxy 76 -4.375381 1 V fyyy
78 -4.375057 1 V fyzz 82 -4.392347 1 V fxxz
Vector 93 Occ=0.000000D+00 E= 1.572280D+00
MO Center= 4.3D-02, 1.2D-06, -3.6D-06, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.641593 1 V gxxyz 108 -2.058651 1 V gxxyy
110 2.058597 1 V gxxzz 116 -1.269517 1 V gyyyz
118 -1.260272 1 V gyzzz 147 -1.023465 2 N dyz
40 0.619355 1 V dyz 74 0.612276 1 V fxyz
34 0.557676 1 V dyz 84 0.502304 1 V fxyz
Vector 94 Occ=0.000000D+00 E= 1.572969D+00
MO Center= 4.6D-02, 3.7D-06, -1.1D-05, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.113510 1 V gxxyz 108 2.844977 1 V gxxyy
110 -2.791484 1 V gxxzz 116 -0.941123 1 V gyyyz
118 -0.906922 1 V gyzzz 147 -0.748927 2 N dyz
115 -0.649575 1 V gyyyy 119 0.616556 1 V gzzzz
146 -0.522169 2 N dyy 148 0.504037 2 N dzz
Vector 95 Occ=0.000000D+00 E= 1.723937D+00
MO Center= 4.4D-01, -2.0D-06, 6.3D-06, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 11.492977 1 V px 133 -9.671107 2 N s
36 9.377006 1 V dxx 30 8.521529 1 V dxx
4 6.859589 1 V s 83 -6.330116 1 V fxyy
85 -6.330311 1 V fxzz 5 -4.870343 1 V s
12 4.542639 1 V px 15 4.364841 1 V px
Vector 96 Occ=0.000000D+00 E= 1.879977D+00
MO Center= 7.9D-01, -5.7D-06, 1.8D-05, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 21.366429 2 N s 133 19.352361 2 N s
4 -19.002934 1 V s 30 -13.248683 1 V dxx
18 -10.795137 1 V px 36 -10.242481 1 V dxx
130 -8.619725 2 N px 6 6.657571 1 V s
5 5.931766 1 V s 12 -5.688394 1 V px
Vector 97 Occ=0.000000D+00 E= 1.953391D+00
MO Center= 4.8D-01, 8.4D-07, -8.4D-07, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 11.559319 1 V py 16 -9.235111 1 V py
20 3.767658 1 V pz 106 3.770813 1 V gxxxy
37 3.212114 1 V dxy 111 -3.054016 1 V gxyyy
113 -3.051606 1 V gxyzz 17 -3.010091 1 V pz
31 2.879190 1 V dxy 144 2.870831 2 N dxy
Vector 98 Occ=0.000000D+00 E= 1.954296D+00
MO Center= 1.4D+00, 2.4D-04, -7.5D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 11.037193 2 N s 143 -4.363253 2 N dxx
125 -4.275988 2 N s 4 -3.974576 1 V s
105 3.895376 1 V gxxxx 133 -3.906998 2 N s
5 3.155017 1 V s 146 -3.019442 2 N dyy
148 -3.018548 2 N dzz 36 -2.888163 1 V dxx
Vector 99 Occ=0.000000D+00 E= 1.957281D+00
MO Center= 4.8D-01, -2.3D-04, 6.9D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 11.482043 1 V pz 17 -9.178237 1 V pz
107 3.787338 1 V gxxxz 19 -3.742509 1 V py
38 3.186060 1 V dxz 112 -3.035919 1 V gxyyz
114 -3.032423 1 V gxzzz 16 2.991606 1 V py
145 2.875217 2 N dxz 32 2.852809 1 V dxz
Vector 100 Occ=0.000000D+00 E= 2.497184D+00
MO Center= 1.5D-01, -4.2D-07, 1.2D-06, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 32.764446 2 N s 133 27.377847 2 N s
30 -22.644983 1 V dxx 18 -22.239232 1 V px
36 -21.534650 1 V dxx 4 -16.046294 1 V s
12 -10.749232 1 V px 130 -9.646036 2 N px
48 -9.474393 1 V dxx 15 -8.524073 1 V px
Vector 101 Occ=0.000000D+00 E= 2.709498D+00
MO Center= -3.4D-01, 1.4D-06, -4.1D-06, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 38.565087 1 V s 5 -24.442781 1 V s
51 -18.317385 1 V dyy 53 -18.316362 1 V dzz
48 -16.742850 1 V dxx 7 16.356532 1 V s
39 -12.477035 1 V dyy 41 -12.483077 1 V dzz
36 -9.294000 1 V dxx 6 -8.354591 1 V s
Vector 102 Occ=0.000000D+00 E= 3.210447D+00
MO Center= -3.1D-01, -1.2D-07, 2.5D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 -4.563564 1 V gxxxy 37 4.408362 1 V dxy
31 4.291698 1 V dxy 111 -4.176994 1 V gxyyy
113 -4.177395 1 V gxyzz 107 -1.484402 1 V gxxxz
38 1.433930 1 V dxz 32 1.395984 1 V dxz
112 -1.358290 1 V gxyyz 114 -1.358842 1 V gxzzz
Vector 103 Occ=0.000000D+00 E= 3.211130D+00
MO Center= -3.1D-01, -3.3D-05, 1.0D-04, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -4.572965 1 V gxxxz 38 4.413211 1 V dxz
32 4.295153 1 V dxz 112 -4.177331 1 V gxyyz
114 -4.178460 1 V gxzzz 106 1.487465 1 V gxxxy
37 -1.435490 1 V dxy 31 -1.397088 1 V dxy
111 1.358650 1 V gxyyy 113 1.360213 1 V gxyzz
Vector 104 Occ=0.000000D+00 E= 3.224630D+00
MO Center= -1.9D-01, 3.7D-05, -1.1D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 6.693585 1 V s 129 -6.088397 2 N s
30 4.200951 1 V dxx 41 -3.754245 1 V dzz
117 3.760834 1 V gyyzz 36 3.564357 1 V dxx
105 -3.509870 1 V gxxxx 39 -3.315473 1 V dyy
5 -3.227670 1 V s 18 2.768269 1 V px
Vector 105 Occ=0.000000D+00 E= 3.235617D+00
MO Center= -2.8D-01, 2.4D-06, -5.5D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.537992 1 V dyz 34 3.455751 1 V dyz
109 -3.452170 1 V gxxyz 116 -3.403903 1 V gyyyz
118 -3.403803 1 V gyzzz 39 -1.484585 1 V dyy
33 -1.442177 1 V dyy 41 1.433341 1 V dzz
108 1.421299 1 V gxxyy 110 -1.425854 1 V gxxzz
Vector 106 Occ=0.000000D+00 E= 3.235637D+00
MO Center= -2.8D-01, -9.2D-07, 1.1D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 2.901529 1 V dyz 34 2.833742 1 V dyz
109 -2.831079 1 V gxxyz 116 -2.791093 1 V gyyyz
118 -2.790818 1 V gyzzz 39 2.186056 1 V dyy
33 2.003098 1 V dyy 115 -1.919941 1 V gyyyy
110 1.752038 1 V gxxzz 108 -1.675139 1 V gxxyy
Vector 107 Occ=0.000000D+00 E= 3.424254D+00
MO Center= -2.7D-01, 2.8D-05, -8.5D-05, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 27.364320 1 V pz 20 -10.778471 1 V pz
16 -8.949616 1 V py 14 7.094712 1 V pz
72 -7.043826 1 V fxxz 77 -6.919133 1 V fyyz
79 -6.918582 1 V fzzz 82 -6.571231 1 V fxxz
87 -6.488916 1 V fyyz 89 -6.489034 1 V fzzz
Vector 108 Occ=0.000000D+00 E= 3.425749D+00
MO Center= -2.6D-01, -1.3D-06, 4.2D-06, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 27.367470 1 V py 19 -10.797252 1 V py
17 8.950963 1 V pz 13 7.090495 1 V py
71 -7.042560 1 V fxxy 76 -6.914861 1 V fyyy
78 -6.914352 1 V fyzz 81 -6.566220 1 V fxxy
86 -6.481700 1 V fyyy 88 -6.481827 1 V fyzz
Vector 109 Occ=0.000000D+00 E= 3.431356D+00
MO Center= -3.1D-01, -3.1D-05, 9.3D-05, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 8.989111 1 V px 70 -8.128485 1 V fxxx
73 -7.524628 1 V fxyy 75 -7.525087 1 V fxzz
12 7.366191 1 V px 15 6.571984 1 V px
83 -5.690408 1 V fxyy 85 -5.691016 1 V fxzz
80 -5.254945 1 V fxxx 21 3.669676 1 V px
Vector 110 Occ=0.000000D+00 E= 3.761487D+00
MO Center= 1.2D+00, 2.1D-08, -5.7D-08, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.969070 1 V gxxxy 16 1.817281 1 V py
127 -1.678455 2 N py 123 1.219929 2 N py
37 -0.928763 1 V dxy 31 -0.800039 1 V dxy
131 0.771662 2 N py 86 -0.763259 1 V fyyy
88 -0.763404 1 V fyzz 81 -0.700294 1 V fxxy
Vector 111 Occ=0.000000D+00 E= 3.785719D+00
MO Center= 1.2D+00, -2.3D-06, 7.2D-06, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.934222 1 V gxxxz 17 1.765390 1 V pz
128 -1.670215 2 N pz 124 1.222317 2 N pz
38 -0.912967 1 V dxz 32 -0.784496 1 V dxz
132 0.770122 2 N pz 87 -0.740629 1 V fyyz
89 -0.740913 1 V fzzz 82 -0.678707 1 V fxxz
Vector 112 Occ=0.000000D+00 E= 4.517737D+00
MO Center= 2.4D-01, 3.0D-06, -9.3D-06, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 4.180572 1 V s 5 -3.622617 1 V s
93 2.283090 1 V gxxyy 95 2.253475 1 V gxxzz
129 1.754503 2 N s 126 1.527518 2 N px
105 1.382018 1 V gxxxx 51 -1.374322 1 V dyy
53 -1.373900 1 V dzz 6 1.277932 1 V s
Vector 113 Occ=0.000000D+00 E= 4.611242D+00
MO Center= 1.3D+00, -2.2D-06, 6.9D-06, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.582082 2 N dyz 147 -0.882275 2 N dyz
94 0.702330 1 V gxxyz 140 -0.576781 2 N dyy
142 0.576797 2 N dzz 84 0.363679 1 V fxyz
40 0.339308 1 V dyz 146 0.321658 2 N dyy
148 -0.321655 2 N dzz 34 0.296585 1 V dyz
Vector 114 Occ=0.000000D+00 E= 4.619228D+00
MO Center= 1.3D+00, -2.8D-06, 8.7D-06, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.143969 1 V s 141 -1.145257 2 N dyz
4 -0.991513 1 V s 140 -0.807940 2 N dyy
142 0.762740 2 N dzz 147 0.638894 2 N dyz
6 -0.539309 1 V s 94 -0.529039 1 V gxxyz
48 0.495860 1 V dxx 148 -0.440638 2 N dzz
Vector 115 Occ=0.000000D+00 E= 4.638541D+00
MO Center= -2.8D-01, 2.4D-06, -7.3D-06, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.434408 1 V fxyz 63 1.663950 1 V fxyy
65 -1.663276 1 V fxzz 74 -1.107524 1 V fxyz
75 0.769654 1 V fxzz 73 -0.744046 1 V fxyy
84 0.397841 1 V fxyz 83 0.294992 1 V fxyy
85 -0.248802 1 V fxzz 94 -0.207054 1 V gxxyz
Vector 116 Occ=0.000000D+00 E= 4.638667D+00
MO Center= -2.9D-01, 2.2D-06, -6.6D-06, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.334357 1 V fxyz 74 -1.519661 1 V fxyz
63 -1.219794 1 V fxyy 65 1.219796 1 V fxzz
73 0.555903 1 V fxyy 75 -0.555955 1 V fxzz
84 0.533447 1 V fxyz 94 -0.305176 1 V gxxyz
83 -0.195212 1 V fxyy 85 0.195116 1 V fxzz
Vector 117 Occ=0.000000D+00 E= 4.672137D+00
MO Center= -2.9D-01, -5.2D-07, 1.6D-06, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.049519 1 V fyyz 68 -1.497667 1 V fyzz
77 -0.924495 1 V fyyz 69 -0.684337 1 V fzzz
78 0.677481 1 V fyzz 66 0.495577 1 V fyyy
87 0.334966 1 V fyyz 79 0.309354 1 V fzzz
88 -0.243370 1 V fyzz 76 -0.222114 1 V fyyy
Vector 118 Occ=0.000000D+00 E= 4.672161D+00
MO Center= -2.9D-01, -5.2D-07, 1.6D-06, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.051900 1 V fyzz 67 1.490105 1 V fyyz
78 -0.926790 1 V fyzz 66 -0.681902 1 V fyyy
77 -0.670477 1 V fyyz 69 -0.503100 1 V fzzz
88 0.334647 1 V fyzz 76 0.307102 1 V fyyy
87 0.244636 1 V fyyz 79 0.229150 1 V fzzz
Vector 119 Occ=0.000000D+00 E= 4.719875D+00
MO Center= 6.8D-01, -8.0D-07, 2.5D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 3.655341 1 V py 16 -2.137849 1 V py
144 1.580412 2 N dxy 138 -1.484632 2 N dxy
61 -1.395491 1 V fxxy 31 1.260135 1 V dxy
20 1.191854 1 V pz 96 -1.129682 1 V gxyyy
98 -1.133108 1 V gxyzz 37 1.078122 1 V dxy
Vector 120 Occ=0.000000D+00 E= 4.730801D+00
MO Center= 5.2D-01, -3.7D-06, 1.1D-05, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 3.708990 1 V pz 17 -2.290882 1 V pz
62 -1.568803 1 V fxxz 145 1.525382 2 N dxz
139 -1.361993 2 N dxz 19 -1.209351 1 V py
32 1.169633 1 V dxz 97 -1.145696 1 V gxyyz
99 -1.150166 1 V gxzzz 92 1.019418 1 V gxxxz
Vector 121 Occ=0.000000D+00 E= 4.792979D+00
MO Center= 9.6D-01, -3.0D-06, 9.4D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -26.736885 1 V s 4 26.040117 1 V s
6 10.927897 1 V s 48 -10.830753 1 V dxx
51 -9.602415 1 V dyy 53 -9.602529 1 V dzz
7 6.258644 1 V s 117 5.554652 1 V gyyzz
108 4.970855 1 V gxxyy 110 4.949509 1 V gxxzz
Vector 122 Occ=0.000000D+00 E= 4.831062D+00
MO Center= 3.4D-01, 6.5D-06, -2.0D-05, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.999483 1 V py 61 1.962269 1 V fxxy
71 -1.446780 1 V fxxy 19 -1.186236 1 V py
138 -1.158869 2 N dxy 106 -0.957653 1 V gxxxy
31 0.693166 1 V dxy 17 0.651932 1 V pz
62 0.639790 1 V fxxz 37 0.571167 1 V dxy
Vector 123 Occ=0.000000D+00 E= 4.839448D+00
MO Center= 4.8D-01, 1.2D-05, -3.8D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.826220 1 V pz 62 1.832769 1 V fxxz
72 -1.369329 1 V fxxz 139 -1.286220 2 N dxz
107 -1.009346 1 V gxxxz 20 -0.898219 1 V pz
32 0.786045 1 V dxz 38 0.644169 1 V dxz
16 -0.595445 1 V py 61 -0.597590 1 V fxxy
Vector 124 Occ=0.000000D+00 E= 4.930160D+00
MO Center= -2.8D-01, -6.7D-08, 1.9D-07, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.717473 1 V gxyyz 98 -4.143236 1 V gxyzz
112 -2.278531 1 V gxyyz 99 -1.907851 1 V gxzzz
113 1.655061 1 V gxyzz 96 1.374686 1 V gxyyy
114 0.761687 1 V gxzzz 111 -0.544934 1 V gxyyy
67 0.025181 1 V fyyz
Vector 125 Occ=0.000000D+00 E= 4.930230D+00
MO Center= -2.8D-01, -6.4D-08, 2.0D-07, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 5.721613 1 V gxyzz 97 4.130404 1 V gxyyz
113 -2.282835 1 V gxyzz 96 -1.903703 1 V gxyyy
112 -1.642822 1 V gxyyz 99 -1.387511 1 V gxzzz
111 0.757745 1 V gxyyy 114 0.557438 1 V gxzzz
17 0.026548 1 V pz 68 0.026498 1 V fyzz
Vector 126 Occ=0.000000D+00 E= 4.952216D+00
MO Center= -2.8D-01, -1.0D-06, 3.2D-06, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 4.108508 1 V gyyzz 103 -1.893928 1 V gyzzz
101 1.845142 1 V gyyyz 117 -1.650123 1 V gyyzz
118 0.758408 1 V gyzzz 116 -0.733016 1 V gyyyz
104 -0.701648 1 V gzzzz 100 -0.694723 1 V gyyyy
119 0.274655 1 V gzzzz 115 0.270942 1 V gyyyy
Vector 127 Occ=0.000000D+00 E= 4.952231D+00
MO Center= -2.8D-01, -1.1D-06, 3.2D-06, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 -2.787808 1 V gyyzz 103 -2.761796 1 V gyzzz
101 2.742962 1 V gyyyz 117 1.124880 1 V gyyzz
118 1.102711 1 V gyzzz 116 -1.093054 1 V gyyyz
104 0.488036 1 V gzzzz 100 0.463298 1 V gyyyy
119 -0.189692 1 V gzzzz 115 -0.176885 1 V gyyyy
Vector 128 Occ=0.000000D+00 E= 4.963963D+00
MO Center= -2.4D-01, -4.7D-06, 1.4D-05, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 6.134462 1 V gxxyz 109 -2.772077 1 V gxxyz
93 -2.220357 1 V gxxyy 95 2.221797 1 V gxxzz
101 -1.031486 1 V gyyyz 108 1.003853 1 V gxxyy
110 -1.003468 1 V gxxzz 103 -0.989138 1 V gyzzz
116 0.550497 1 V gyyyz 118 0.533505 1 V gyzzz
Vector 129 Occ=0.000000D+00 E= 4.964046D+00
MO Center= -2.4D-01, -6.5D-06, 2.0D-05, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.439889 1 V gxxyz 93 3.106256 1 V gxxyy
95 -3.025417 1 V gxxzz 109 -2.007533 1 V gxxyz
110 1.470830 1 V gxxzz 108 -1.301626 1 V gxxyy
101 -0.802395 1 V gyyyz 103 -0.659813 1 V gyzzz
104 0.523686 1 V gzzzz 100 -0.485979 1 V gyyyy
Vector 130 Occ=0.000000D+00 E= 5.050453D+00
MO Center= -1.3D-01, -3.8D-08, 7.8D-08, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 3.478252 1 V py 91 -3.424850 1 V gxxxy
16 -2.788037 1 V py 96 2.292084 1 V gxyyy
98 2.277449 1 V gxyzz 111 -1.891250 1 V gxyyy
113 -1.885471 1 V gxyzz 106 1.875993 1 V gxxxy
37 1.307932 1 V dxy 31 1.296881 1 V dxy
Vector 131 Occ=0.000000D+00 E= 5.051010D+00
MO Center= -1.2D-01, 8.0D-07, -2.5D-06, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 3.503701 1 V pz 92 -3.417101 1 V gxxxz
17 -2.791067 1 V pz 97 2.291251 1 V gxyyz
99 2.269381 1 V gxzzz 112 -1.898811 1 V gxyyz
114 -1.890271 1 V gxzzz 107 1.858058 1 V gxxxz
38 1.327735 1 V dxz 32 1.320877 1 V dxz
Vector 132 Occ=0.000000D+00 E= 5.104830D+00
MO Center= -7.6D-02, -1.9D-06, 6.0D-06, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 6.261078 2 N s 5 -5.343934 1 V s
18 -4.641479 1 V px 108 4.409822 1 V gxxyy
110 4.395609 1 V gxxzz 30 -3.972594 1 V dxx
48 -3.925179 1 V dxx 36 -3.903455 1 V dxx
4 3.063759 1 V s 6 2.751148 1 V s
Vector 133 Occ=0.000000D+00 E= 5.260287D+00
MO Center= 2.0D-01, -9.5D-08, 3.0D-07, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 45.434130 1 V s 5 -38.262861 1 V s
51 -15.528601 1 V dyy 53 -15.528310 1 V dzz
48 -13.362330 1 V dxx 7 10.348333 1 V s
18 9.923927 1 V px 6 9.445391 1 V s
117 8.650795 1 V gyyzz 108 7.867211 1 V gxxyy
Vector 134 Occ=0.000000D+00 E= 5.817601D+00
MO Center= 5.3D-01, 1.0D-06, -3.2D-06, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 14.196804 1 V s 5 -12.857661 1 V s
129 -5.955834 2 N s 6 4.859487 1 V s
51 -4.556794 1 V dyy 53 -4.556797 1 V dzz
48 -4.275750 1 V dxx 117 3.636346 1 V gyyzz
36 3.520590 1 V dxx 70 -3.512698 1 V fxxx
Vector 135 Occ=0.000000D+00 E= 8.733347D+00
MO Center= -2.5D-01, 3.7D-06, -1.1D-05, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 7.659233 1 V px 70 -4.678102 1 V fxxx
73 -4.671013 1 V fxyy 75 -4.671447 1 V fxzz
18 3.695106 1 V px 15 3.194490 1 V px
21 2.969761 1 V px 60 -2.790885 1 V fxxx
63 -2.789515 1 V fxyy 65 -2.788456 1 V fxzz
Vector 136 Occ=0.000000D+00 E= 8.739995D+00
MO Center= -2.8D-01, -3.5D-06, 1.1D-05, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 20.951746 1 V pz 20 -12.197621 1 V pz
14 7.576435 1 V pz 16 -6.830724 1 V py
72 -4.259490 1 V fxxz 77 -4.240567 1 V fyyz
79 -4.240659 1 V fzzz 19 3.976687 1 V py
82 -3.279320 1 V fxxz 87 -3.282955 1 V fyyz
Vector 137 Occ=0.000000D+00 E= 8.743589D+00
MO Center= -2.8D-01, 1.3D-08, -2.8D-08, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 20.946798 1 V py 19 -12.195811 1 V py
13 7.575045 1 V py 17 6.829174 1 V pz
71 -4.257887 1 V fxxy 76 -4.239326 1 V fyyy
78 -4.239393 1 V fyzz 20 -3.976138 1 V pz
81 -3.278154 1 V fxxy 86 -3.281711 1 V fyyy
Vector 138 Occ=0.000000D+00 E= 1.006780D+01
MO Center= -2.8D-01, 1.3D-06, -3.4D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 13.492620 1 V dyz 94 -9.053957 1 V gxxyz
101 -9.060827 1 V gyyyz 103 -9.061217 1 V gyzzz
46 -8.982664 1 V dyz 109 -6.665571 1 V gxxyz
116 -6.649467 1 V gyyyz 118 -6.649620 1 V gyzzz
35 -4.134535 1 V dzz 33 4.086076 1 V dyy
Vector 139 Occ=0.000000D+00 E= 1.006790D+01
MO Center= -2.8D-01, 8.4D-07, -3.2D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 8.220279 1 V dyz 33 -6.736294 1 V dyy
35 6.756226 1 V dzz 94 -5.516246 1 V gxxyz
101 -5.520500 1 V gyyyz 103 -5.520478 1 V gyzzz
46 -5.472800 1 V dyz 93 4.527298 1 V gxxyy
95 -4.526669 1 V gxxzz 100 4.525656 1 V gyyyy
Vector 140 Occ=0.000000D+00 E= 1.007972D+01
MO Center= -2.9D-01, -1.4D-06, 4.3D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 15.267205 1 V dxz 92 -10.115754 1 V gxxxz
97 -10.144671 1 V gxyyz 99 -10.144890 1 V gxzzz
44 -9.975311 1 V dxz 107 -7.745138 1 V gxxxz
112 -7.529067 1 V gxyyz 114 -7.529274 1 V gxzzz
31 -4.987580 1 V dxy 91 3.304675 1 V gxxxy
Vector 141 Occ=0.000000D+00 E= 1.008165D+01
MO Center= -2.9D-01, -1.0D-06, 3.1D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 15.267657 1 V dxy 91 -10.115677 1 V gxxxy
96 -10.144921 1 V gxyyy 98 -10.145241 1 V gxyzz
43 -9.975217 1 V dxy 106 -7.746169 1 V gxxxy
111 -7.528985 1 V gxyyy 113 -7.528957 1 V gxyzz
32 4.987730 1 V dxz 92 -3.304649 1 V gxxxz
Vector 142 Occ=0.000000D+00 E= 1.056448D+01
MO Center= -2.9D-01, 8.8D-08, -2.7D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 11.535988 1 V dxx 102 7.248805 1 V gyyzz
42 -6.562725 1 V dxx 90 -6.012294 1 V gxxxx
33 -5.577479 1 V dyy 35 -5.543663 1 V dzz
117 5.405816 1 V gyyzz 129 -5.334826 2 N s
105 -4.672220 1 V gxxxx 4 4.334059 1 V s
Vector 143 Occ=0.000000D+00 E= 1.194919D+01
MO Center= -2.9D-01, -1.1D-07, 3.5D-07, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 26.692736 1 V s 5 -21.889964 1 V s
4 20.751636 1 V s 30 16.922235 1 V dxx
33 14.814681 1 V dyy 35 14.804261 1 V dzz
36 11.214577 1 V dxx 39 9.536895 1 V dyy
41 9.535711 1 V dzz 93 -8.518157 1 V gxxyy
Vector 144 Occ=0.000000D+00 E= 1.258679D+01
MO Center= 1.4D+00, -1.6D-08, 4.9D-08, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 8.281400 2 N s 125 6.930317 2 N s
140 -3.225730 2 N dyy 142 -3.225755 2 N dzz
137 -3.203294 2 N dxx 146 -2.603146 2 N dyy
148 -2.603276 2 N dzz 143 -2.329025 2 N dxx
4 -2.184537 1 V s 18 -1.920735 1 V px
Vector 145 Occ=0.000000D+00 E= 5.019868D+01
MO Center= 1.3D+00, 6.0D-09, -1.8D-08, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 10.933350 1 V s 129 8.968331 2 N s
4 6.461967 1 V s 33 6.481904 1 V dyy
35 6.481936 1 V dzz 3 -5.618544 1 V s
2 -5.321797 1 V s 125 5.233759 2 N s
30 4.374832 1 V dxx 121 -4.315901 2 N s
Vector 146 Occ=0.000000D+00 E= 5.083374D+01
MO Center= -2.0D-01, -2.2D-09, 6.3D-09, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 43.590117 1 V s 4 41.680899 1 V s
30 29.589167 1 V dxx 33 27.891531 1 V dyy
35 27.891826 1 V dzz 2 -21.577385 1 V s
3 -21.422725 1 V s 5 -15.120844 1 V s
93 -10.679455 1 V gxxyy 95 -10.679667 1 V gxxzz
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 8 9 10
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 14 12 13 18 17 15 19 16 20
overlap 0.999 0.993 0.983 0.984 0.987 0.979 0.973 0.967 0.982 0.978
alpha 21 22 23 24 25 26 27 28 29 30
beta 22 21 23 24 27 28 26 25 30 29
overlap 0.961 0.993 0.991 0.996 0.990 0.983 0.982 0.946 0.975 0.947
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 33 35 34 36 37 38 40 39
overlap 0.991 0.988 0.988 0.995 0.997 0.985 0.711 0.743 0.982 0.998
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 44 42 43 45 46 47 49 48 52
overlap 0.963 0.980 0.999 0.993 0.994 1.000 0.998 1.000 1.000 0.998
alpha 51 52 53 54 55 56 57 58 59 60
beta 50 51 53 55 54 56 57 58 60 59
overlap 0.995 0.999 0.994 0.998 1.000 0.996 0.996 0.994 0.998 0.999
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 65 64 67 66 68 69 70
overlap 0.998 0.997 0.998 0.989 0.989 0.988 0.989 0.998 1.000 0.998
alpha 71 72 73 74 75 76 77 78 79 80
beta 72 71 73 77 76 74 75 80 81 79
overlap 0.999 0.999 0.996 1.000 1.000 0.999 0.996 0.998 0.998 0.999
alpha 81 82 83 84 85 86 87 88 89 90
beta 78 82 84 83 86 85 87 89 88 90
overlap 0.999 0.998 0.999 1.000 0.986 0.986 0.997 0.999 0.999 0.997
alpha 91 92 93 94 95 96 97 98 99 100
beta 91 92 93 94 95 96 99 97 98 100
overlap 0.992 0.992 1.000 0.999 0.999 0.997 1.000 1.000 0.998 1.000
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 105 106 103 102 104 107 108 109 111
overlap 0.999 0.998 0.963 1.000 1.000 0.964 1.000 1.000 1.000 1.000
alpha 111 112 113 114 115 116 117 118 119 120
beta 110 112 118 117 116 115 114 113 120 119
overlap 1.000 0.984 0.993 0.993 0.920 0.903 0.878 0.920 0.997 0.953
alpha 121 122 123 124 125 126 127 128 129 130
beta 121 123 122 127 126 125 124 128 129 131
overlap 0.988 0.997 0.952 0.853 0.853 1.000 1.000 1.000 0.999 1.000
alpha 131 132 133 134 135 136 137 138 139 140
beta 130 132 133 134 136 137 135 139 138 140
overlap 0.998 0.999 0.998 1.000 1.000 1.000 1.000 0.893 0.893 1.000
alpha 141 142 143 144 145 146
beta 141 142 143 144 145 146
overlap 1.000 1.000 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 3.8088 (Exact = 3.7500)
center of mass
--------------
x = 0.14140655 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 108.140865204898 0.000000000000
0.000000000000 0.000000000000 108.140865204898
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -16.000000 -13.000000 30.000000
1 1 0 0 -1.748139 -3.707233 -3.951680 5.910774
1 0 1 0 -0.000243 0.000029 -0.000272 0.000000
1 0 0 1 0.000744 -0.000089 0.000834 0.000000
2 2 0 0 -12.178550 -35.292272 -30.887801 54.001523
2 1 1 0 -0.000891 0.000266 -0.001157 0.000000
2 1 0 1 0.002732 -0.000817 0.003549 0.000000
2 0 2 0 -11.738622 -7.173630 -4.564992 0.000000
2 0 1 1 -0.189583 0.159437 -0.349021 0.000000
2 0 0 2 -11.218914 -7.610586 -3.608328 0.000000
Line search:
step= 1.00 grad=-8.6D-09 hess=-3.2D-09 energy= -998.381667 mode=accept
new step= 1.00 predicted energy= -998.381667
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 V 23.0000 -0.28316954 0.00000000 0.00000000
2 N 7.0000 1.37724954 0.00000000 0.00000000
Atomic Mass
-----------
V 50.944000
N 14.003070
Effective nuclear repulsion energy (a.u.) 51.3108637185
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
5.9107744565 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=N1V1 charge=1 mult=4
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
N 6-311++G(2d,2p) 11 29 5s4p2d
V aug-cc-pVTZ 25 119 8s7p5d3f2g
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 29
Alpha electrons : 16
Beta electrons : 13
Charge : 1
Spin multiplicity: 4
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 148
number of shells: 36
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.
--- ---------- --------- --------- ---------
V 1.35 112 15.0 590
N 0.65 49 12.0 434
Grid pruning is: on
Number of quadrature shells: 161
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 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.62923E-06
Largest S eigenvalue : 2.87915E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
2.63D-06 2.88D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=N1V1 charge=1 mult=4
Time after variat. SCF: 10191.2
Time prior to 1st pass: 10191.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249200
Stack Space remaining (MW): 62.26 62257924
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -998.3816674049 -1.05D+03 1.97D-06 5.07D-08 10197.4
1.53D-06 4.59D-08
d= 0,ls=0.0,diis 2 -998.3816673777 2.72D-08 1.80D-06 1.46D-07 10203.6
1.12D-06 1.04D-07
Total DFT energy = -998.381667377666
One electron energy = -1464.913033940321
Coulomb energy = 467.173157130894
Exchange-Corr. energy = -51.952654286780
Nuclear repulsion energy = 51.310863718541
Numeric. integr. density = 28.999996509019
Total iterative time = 12.4s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.971301D+02
MO Center= -2.8D-01, 5.8D-11, -1.8D-10, r^2= 1.7D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.981033 1 V s 2 -0.201288 1 V s
Vector 2 Occ=1.000000D+00 E=-2.247749D+01
MO Center= -2.8D-01, -1.2D-09, 3.7D-09, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.953611 1 V s 1 0.211365 1 V s
4 -0.157411 1 V s 5 0.154441 1 V s
6 -0.123445 1 V s 36 -0.045209 1 V dxx
3 -0.044827 1 V s 30 -0.044553 1 V dxx
41 -0.038054 1 V dzz 39 -0.037825 1 V dyy
Vector 3 Occ=1.000000D+00 E=-1.898734D+01
MO Center= -2.8D-01, -1.0D-07, 3.1D-07, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.000761 1 V px
Vector 4 Occ=1.000000D+00 E=-1.897897D+01
MO Center= -2.8D-01, 9.6D-08, -2.9D-07, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.951390 1 V pz 10 -0.310184 1 V py
20 0.030626 1 V pz 17 -0.029681 1 V pz
Vector 5 Occ=1.000000D+00 E=-1.897412D+01
MO Center= -2.8D-01, 2.9D-10, -8.3D-10, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.951370 1 V py 11 0.310177 1 V pz
19 0.029939 1 V py 16 -0.029067 1 V py
Vector 6 Occ=1.000000D+00 E=-1.459407D+01
MO Center= 1.4D+00, -8.5D-08, 2.6D-07, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.558925 2 N s 121 0.457992 2 N s
129 0.060183 2 N s
Vector 7 Occ=1.000000D+00 E=-2.905049D+00
MO Center= -2.8D-01, 8.0D-07, -2.5D-06, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.710904 1 V s 4 -0.255243 1 V s
30 0.179512 1 V dxx 35 0.168095 1 V dzz
33 0.164448 1 V dyy 6 -0.137473 1 V s
5 -0.135872 1 V s 36 0.073812 1 V dxx
39 0.063911 1 V dyy 41 0.063638 1 V dzz
Vector 8 Occ=1.000000D+00 E=-1.947686D+00
MO Center= -2.6D-01, -4.0D-05, 1.2D-04, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.005335 1 V px 125 0.042289 2 N s
18 0.033002 1 V px
Vector 9 Occ=1.000000D+00 E=-1.946802D+00
MO Center= -2.8D-01, 4.1D-05, -1.3D-04, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.957307 1 V pz 13 -0.312081 1 V py
17 -0.127220 1 V pz 20 0.107355 1 V pz
16 0.041472 1 V py 19 -0.034996 1 V py
Vector 10 Occ=1.000000D+00 E=-1.937733D+00
MO Center= -2.8D-01, 5.3D-07, -1.6D-06, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.958227 1 V py 14 0.312381 1 V pz
16 -0.135325 1 V py 19 0.114995 1 V py
17 -0.044117 1 V pz 20 0.037490 1 V pz
Vector 11 Occ=1.000000D+00 E=-9.645514D-01
MO Center= 1.2D+00, -2.5D-05, 7.6D-05, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.595075 2 N s 129 0.303295 2 N s
121 -0.194564 2 N s 12 -0.174734 1 V px
30 0.160081 1 V dxx 120 -0.126285 2 N s
3 -0.096398 1 V s 33 -0.085975 1 V dyy
35 -0.086228 1 V dzz 5 0.058132 1 V s
Vector 12 Occ=1.000000D+00 E=-5.753522D-01
MO Center= 9.4D-01, -2.0D-04, 6.2D-04, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.678674 1 V dxz 128 0.357758 2 N pz
132 0.290565 2 N pz 124 0.238651 2 N pz
31 -0.221271 1 V dxy 127 -0.116645 2 N py
131 -0.094737 2 N py 20 0.087356 1 V pz
123 -0.077811 2 N py 107 0.070240 1 V gxxxz
Vector 13 Occ=1.000000D+00 E=-5.448396D-01
MO Center= 8.2D-01, 2.4D-04, -7.4D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.607833 1 V dxx 35 -0.328100 1 V dzz
126 -0.322891 2 N px 129 -0.245752 2 N s
122 -0.230702 2 N px 33 -0.224874 1 V dyy
130 -0.193965 2 N px 125 -0.150932 2 N s
133 -0.143486 2 N s 34 0.075333 1 V dyz
Vector 14 Occ=1.000000D+00 E=-5.350900D-01
MO Center= 7.2D-01, 6.4D-06, -1.9D-05, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.885979 1 V dxy 127 0.306111 2 N py
32 0.288873 1 V dxz 131 0.254420 2 N py
123 0.208218 2 N py 128 0.099804 2 N pz
132 0.082950 2 N pz 106 0.079236 1 V gxxxy
19 0.075137 1 V py 124 0.067887 2 N pz
Vector 15 Occ=1.000000D+00 E=-4.801051D-01
MO Center= -2.9D-01, -1.8D-05, 5.6D-05, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.318277 1 V dyz 33 -0.481067 1 V dyy
35 0.481236 1 V dzz 52 0.074325 1 V dyz
109 0.055610 1 V gxxyz 118 0.047600 1 V gyzzz
116 0.044756 1 V gyyyz 46 0.040749 1 V dyz
51 -0.027120 1 V dyy 53 0.027135 1 V dzz
Vector 16 Occ=1.000000D+00 E=-4.791482D-01
MO Center= -2.6D-01, -1.9D-05, 5.7D-05, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.952765 1 V dyz 35 -0.671261 1 V dzz
33 0.633951 1 V dyy 52 0.054109 1 V dyz
4 -0.046051 1 V s 126 0.045227 2 N px
109 0.041932 1 V gxxyz 53 -0.040935 1 V dzz
118 0.037646 1 V gyzzz 130 0.037518 2 N px
Vector 17 Occ=0.000000D+00 E=-3.566444D-01
MO Center= -2.6D-01, 1.3D-06, -3.8D-06, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.506427 1 V s 30 -0.372586 1 V dxx
33 0.370341 1 V dyy 35 0.220813 1 V dzz
3 -0.177131 1 V s 130 -0.134971 2 N px
126 -0.114400 2 N px 34 0.109121 1 V dyz
6 -0.105109 1 V s 15 -0.084512 1 V px
Vector 18 Occ=0.000000D+00 E=-3.277256D-01
MO Center= -1.0D-01, -1.0D-04, 3.2D-04, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.386065 1 V dxz 31 -0.451840 1 V dxy
132 -0.225040 2 N pz 128 -0.206776 2 N pz
20 -0.160157 1 V pz 124 -0.137765 2 N pz
50 0.124953 1 V dxz 131 0.073355 2 N py
127 0.067401 2 N py 136 -0.064131 2 N pz
Vector 19 Occ=0.000000D+00 E=-3.162701D-01
MO Center= 6.4D-02, 1.0D-05, -3.2D-05, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.251131 1 V dxy 32 0.407835 1 V dxz
131 -0.252173 2 N py 127 -0.234178 2 N py
19 -0.171910 1 V py 123 -0.158882 2 N py
49 0.108881 1 V dxy 16 -0.091357 1 V py
132 -0.082206 2 N pz 135 -0.077071 2 N py
Vector 20 Occ=0.000000D+00 E=-2.726797D-01
MO Center= -7.4D-01, 8.5D-05, -2.6D-04, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.538847 1 V dxx 18 -0.315482 1 V px
15 -0.268601 1 V px 33 -0.218086 1 V dyy
130 0.215996 2 N px 126 0.212651 2 N px
4 0.192874 1 V s 35 -0.179625 1 V dzz
122 0.151332 2 N px 7 0.148262 1 V s
Vector 21 Occ=0.000000D+00 E=-1.888154D-01
MO Center= -3.9D-01, -4.1D-05, 1.3D-04, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.585573 1 V pz 20 -0.747216 1 V pz
16 -0.517572 1 V py 32 0.417365 1 V dxz
26 0.355316 1 V pz 19 0.244122 1 V py
132 -0.187019 2 N pz 128 -0.162806 2 N pz
31 -0.136072 1 V dxy 136 -0.121325 2 N pz
Vector 22 Occ=0.000000D+00 E=-1.773638D-01
MO Center= -4.0D-01, -2.6D-05, 7.9D-05, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.670727 1 V py 19 -0.871644 1 V py
17 0.543834 1 V pz 31 0.443021 1 V dxy
25 0.386910 1 V py 20 -0.283515 1 V pz
131 -0.211692 2 N py 127 -0.173265 2 N py
32 0.144408 1 V dxz 135 -0.144370 2 N py
Vector 23 Occ=0.000000D+00 E=-1.210251D-01
MO Center= 9.6D-01, -1.3D-04, 3.9D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.570413 1 V px 7 0.479289 1 V s
129 -0.322560 2 N s 8 0.285927 1 V s
30 0.279836 1 V dxx 33 -0.167403 1 V dyy
35 -0.160187 1 V dzz 125 -0.158286 2 N s
27 0.153186 1 V px 4 -0.108383 1 V s
Vector 24 Occ=0.000000D+00 E=-9.818549D-02
MO Center= -2.9D+00, -7.7D-05, 2.2D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.070664 1 V s 4 -0.461111 1 V s
27 -0.412891 1 V px 24 -0.309224 1 V px
15 0.204903 1 V px 18 0.197984 1 V px
30 -0.156093 1 V dxx 133 -0.154993 2 N s
5 0.107836 1 V s 129 -0.105350 2 N s
Vector 25 Occ=0.000000D+00 E=-7.813452D-02
MO Center= -2.8D-01, -4.8D-04, 1.4D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.067677 1 V dyz 52 0.485596 1 V dyz
57 -0.366444 1 V dyy 59 0.365469 1 V dzz
34 -0.185701 1 V dyz 51 -0.167488 1 V dyy
53 0.165952 1 V dzz 40 0.097631 1 V dyz
33 0.063617 1 V dyy 35 -0.063927 1 V dzz
Vector 26 Occ=0.000000D+00 E=-7.790728D-02
MO Center= -2.7D-01, -6.0D-04, 1.9D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.732702 1 V dyz 59 -0.568727 1 V dzz
57 0.499410 1 V dyy 52 0.329706 1 V dyz
53 -0.261137 1 V dzz 51 0.220306 1 V dyy
34 -0.126443 1 V dyz 8 0.107868 1 V s
33 -0.093960 1 V dyy 35 0.090718 1 V dzz
Vector 27 Occ=0.000000D+00 E=-7.459268D-02
MO Center= 1.3D+00, 6.1D-04, -1.9D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.829790 1 V dxz 29 0.718717 1 V pz
50 0.372834 1 V dxz 55 -0.270734 1 V dxy
28 -0.234343 1 V py 20 -0.160676 1 V pz
32 -0.159895 1 V dxz 17 -0.154009 1 V pz
49 -0.121606 1 V dxy 82 -0.087866 1 V fxxz
Vector 28 Occ=0.000000D+00 E=-7.340059D-02
MO Center= 1.3D+00, 4.3D-04, -1.3D-03, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.805006 1 V dxy 28 0.757813 1 V py
49 0.363580 1 V dxy 56 0.262178 1 V dxz
29 0.247311 1 V pz 19 -0.220685 1 V py
31 -0.153138 1 V dxy 50 0.118469 1 V dxz
81 -0.101100 1 V fxxy 16 -0.074812 1 V py
Vector 29 Occ=0.000000D+00 E=-7.034971D-02
MO Center= -2.1D+00, -3.5D-04, 1.1D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.239563 1 V pz 56 1.137588 1 V dxz
29 -0.759793 1 V pz 20 -0.737641 1 V pz
50 0.427897 1 V dxz 16 -0.394396 1 V py
55 -0.367704 1 V dxy 26 0.265428 1 V pz
28 0.246316 1 V py 136 -0.246749 2 N pz
Vector 30 Occ=0.000000D+00 E=-6.750909D-02
MO Center= -2.1D+00, 2.8D-05, -5.9D-05, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.194916 1 V dxy 16 1.146831 1 V py
28 -0.771117 1 V py 19 -0.691225 1 V py
49 0.429438 1 V dxy 56 0.386987 1 V dxz
17 0.378059 1 V pz 25 0.361713 1 V py
135 -0.284578 2 N py 29 -0.249253 1 V pz
Vector 31 Occ=0.000000D+00 E=-6.379469D-02
MO Center= 1.0D+00, 3.8D-04, -1.2D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.815479 1 V dxx 57 -0.597539 1 V dyy
8 0.566872 1 V s 59 -0.532529 1 V dzz
133 -0.318608 2 N s 27 0.298092 1 V px
48 0.277594 1 V dxx 129 -0.252759 2 N s
24 0.248750 1 V px 134 -0.217808 2 N px
Vector 32 Occ=0.000000D+00 E=-4.463906D-02
MO Center= 1.8D+00, -1.0D-04, 3.1D-04, r^2= 3.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 5.587463 1 V s 7 -2.128689 1 V s
54 -1.819881 1 V dxx 57 -1.216318 1 V dyy
59 -1.182876 1 V dzz 24 -0.973544 1 V px
27 0.940949 1 V px 53 -0.505325 1 V dzz
51 -0.492138 1 V dyy 48 -0.433328 1 V dxx
Vector 33 Occ=0.000000D+00 E=-3.439453D-02
MO Center= -3.6D+00, -3.2D-05, 8.7D-05, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 7.011051 1 V s 57 -2.286320 1 V dyy
59 -2.294802 1 V dzz 54 -2.024354 1 V dxx
133 -1.953105 2 N s 24 1.928414 1 V px
27 -1.279714 1 V px 4 1.229189 1 V s
7 -0.944333 1 V s 51 -0.745067 1 V dyy
Vector 34 Occ=0.000000D+00 E=-3.341276D-04
MO Center= 1.9D-02, 2.1D-04, -6.4D-04, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 21.351718 1 V pz 20 -16.655296 1 V pz
16 -6.979028 1 V py 19 5.443943 1 V py
26 -3.023766 1 V pz 87 -1.783935 1 V fyyz
82 -1.771192 1 V fxxz 89 -1.777090 1 V fzzz
29 1.548160 1 V pz 23 -1.047948 1 V pz
Vector 35 Occ=0.000000D+00 E= 1.985316D-03
MO Center= 2.8D-02, -2.0D-05, 9.8D-05, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 21.915637 1 V py 19 -17.131262 1 V py
17 7.162381 1 V pz 20 -5.598798 1 V pz
25 -3.039628 1 V py 86 -1.822666 1 V fyyy
81 -1.808653 1 V fxxy 88 -1.815576 1 V fyzz
28 1.528949 1 V py 22 -1.074858 1 V py
Vector 36 Occ=0.000000D+00 E= 1.952468D-02
MO Center= -2.8D-01, 3.8D-05, -8.1D-05, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.953795 1 V dyz 58 -1.561752 1 V dyz
34 -0.838105 1 V dyz 51 -0.589228 1 V dyy
53 0.583484 1 V dzz 57 0.494859 1 V dyy
40 -0.447668 1 V dyz 59 -0.442847 1 V dzz
109 0.281793 1 V gxxyz 118 0.273670 1 V gyzzz
Vector 37 Occ=0.000000D+00 E= 1.962464D-02
MO Center= -2.5D-01, 3.7D-05, -1.5D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.155372 1 V dyz 59 1.077197 1 V dzz
53 -0.998389 1 V dzz 51 0.935221 1 V dyy
58 -0.922921 1 V dyz 8 -0.703764 1 V s
35 0.528001 1 V dzz 34 -0.495520 1 V dyz
57 -0.467869 1 V dyy 24 0.380862 1 V px
Vector 38 Occ=0.000000D+00 E= 2.907644D-02
MO Center= 4.5D-01, -1.9D-05, 5.8D-05, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 4.031851 1 V s 24 -2.250108 1 V px
48 -2.210811 1 V dxx 133 2.026071 2 N s
57 -1.953792 1 V dyy 59 -1.742099 1 V dzz
54 -1.011409 1 V dxx 4 -0.917681 1 V s
33 -0.820933 1 V dyy 27 0.788369 1 V px
Vector 39 Occ=0.000000D+00 E= 3.322470D-02
MO Center= -4.1D-01, 4.7D-05, -1.5D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 6.305305 1 V pz 20 -4.952842 1 V pz
50 2.828809 1 V dxz 16 -2.055658 1 V py
19 1.614807 1 V py 56 -1.445566 1 V dxz
32 -1.065432 1 V dxz 49 -0.922320 1 V dxy
38 -0.726370 1 V dxz 82 -0.661171 1 V fxxz
Vector 40 Occ=0.000000D+00 E= 3.555293D-02
MO Center= -3.6D-01, -1.5D-06, 4.0D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.002508 1 V py 19 -6.344996 1 V py
49 2.997767 1 V dxy 17 2.609432 1 V pz
20 -2.068882 1 V pz 55 -1.327935 1 V dxy
31 -1.124895 1 V dxy 50 0.977728 1 V dxz
135 -0.928446 2 N py 37 -0.803464 1 V dxy
Vector 41 Occ=0.000000D+00 E= 3.702118D-02
MO Center= -2.0D-02, -2.1D-05, 6.8D-05, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 9.617014 1 V s 7 6.549568 1 V s
57 -4.328845 1 V dyy 59 -4.301477 1 V dzz
54 -4.238925 1 V dxx 133 -3.347090 2 N s
129 -2.952761 2 N s 53 -2.272187 1 V dzz
51 -2.236028 1 V dyy 18 1.545344 1 V px
Vector 42 Occ=0.000000D+00 E= 5.456378D-02
MO Center= 1.2D+00, -1.1D-03, 3.2D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 5.832624 1 V pz 20 -4.875142 1 V pz
136 -3.060564 2 N pz 50 1.955746 1 V dxz
16 -1.904340 1 V py 26 1.760877 1 V pz
19 1.591672 1 V py 135 0.999097 2 N py
56 0.971840 1 V dxz 49 -0.638590 1 V dxy
Vector 43 Occ=0.000000D+00 E= 6.011843D-02
MO Center= 1.2D+00, 2.1D-05, 4.0D-06, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 4.864664 1 V py 19 -4.112712 1 V py
135 -3.008452 2 N py 25 1.788720 1 V py
49 1.688531 1 V dxy 17 1.588111 1 V pz
20 -1.342664 1 V pz 55 1.075913 1 V dxy
136 -0.981962 2 N pz 26 0.583970 1 V pz
Vector 44 Occ=0.000000D+00 E= 6.047067D-02
MO Center= 1.1D+00, 9.7D-04, -3.0D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 6.818791 1 V s 7 5.048951 1 V s
54 -3.974492 1 V dxx 133 -3.831202 2 N s
134 3.404740 2 N px 4 3.374369 1 V s
59 -2.932306 1 V dzz 57 -2.917453 1 V dyy
51 -2.199816 1 V dyy 53 -2.174798 1 V dzz
Vector 45 Occ=0.000000D+00 E= 9.008690D-02
MO Center= 1.2D-01, 7.2D-05, -2.2D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 8.422540 2 N s 7 -5.869845 1 V s
24 -3.957840 1 V px 8 -2.768902 1 V s
129 -2.383258 2 N s 59 2.014576 1 V dzz
57 1.997570 1 V dyy 4 -1.295405 1 V s
18 -1.137727 1 V px 27 0.960377 1 V px
Vector 46 Occ=0.000000D+00 E= 1.725421D-01
MO Center= -2.4D-01, 1.2D-05, -3.6D-05, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.082688 1 V fxyz 83 -1.123220 1 V fxyy
85 1.123130 1 V fxzz 147 0.070725 2 N dyz
64 0.050480 1 V fxyz 40 0.041198 1 V dyz
34 0.036827 1 V dyz 52 -0.036536 1 V dyz
74 -0.033396 1 V fxyz 116 -0.030376 1 V gyyyz
Vector 47 Occ=0.000000D+00 E= 1.728909D-01
MO Center= -2.4D-01, 7.4D-06, -2.3D-05, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.244012 1 V fxyz 85 -1.607419 1 V fxzz
83 1.472064 1 V fxyy 133 0.380602 2 N s
129 -0.325108 2 N s 4 -0.148357 1 V s
134 -0.134808 2 N px 7 -0.125796 1 V s
24 -0.118593 1 V px 15 0.098242 1 V px
Vector 48 Occ=0.000000D+00 E= 1.939571D-01
MO Center= -2.9D-01, 1.1D-05, -3.5D-05, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 1.988127 1 V fyzz 17 1.937880 1 V pz
20 -1.608494 1 V pz 87 1.221161 1 V fyyz
16 -0.635020 1 V py 89 -0.633111 1 V fzzz
86 -0.588657 1 V fyyy 19 0.527108 1 V py
82 -0.137707 1 V fxxz 23 -0.095408 1 V pz
Vector 49 Occ=0.000000D+00 E= 1.940251D-01
MO Center= -2.9D-01, 1.1D-05, -3.5D-05, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 1.888053 1 V fyyz 16 1.527272 1 V py
88 -1.527113 1 V fyzz 19 -1.260162 1 V py
89 -0.688927 1 V fzzz 17 0.500485 1 V pz
20 -0.412934 1 V pz 86 0.327299 1 V fyyy
81 -0.097755 1 V fxxy 22 -0.075108 1 V py
Vector 50 Occ=0.000000D+00 E= 2.213192D-01
MO Center= -3.1D-01, -7.1D-03, 2.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 84.571771 1 V pz 20 -70.581308 1 V pz
16 -27.429582 1 V py 19 22.892172 1 V py
82 -7.723048 1 V fxxz 87 -7.491874 1 V fyyz
89 -7.452583 1 V fzzz 23 -4.240818 1 V pz
26 -3.773699 1 V pz 14 2.946329 1 V pz
Vector 51 Occ=0.000000D+00 E= 2.214185D-01
MO Center= -8.5D-01, 7.1D-03, -2.2D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 22.180210 1 V s 8 10.126481 1 V s
51 -8.415399 1 V dyy 53 -8.424941 1 V dzz
48 -6.195365 1 V dxx 54 -5.979821 1 V dxx
57 -5.984922 1 V dyy 59 -5.982562 1 V dzz
133 -5.607991 2 N s 129 -5.570860 2 N s
Vector 52 Occ=0.000000D+00 E= 2.256477D-01
MO Center= -3.3D-01, 1.7D-05, -6.5D-06, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 84.874348 1 V py 19 -70.810339 1 V py
17 27.530887 1 V pz 20 -22.968720 1 V pz
81 -7.741538 1 V fxxy 86 -7.532014 1 V fyyy
88 -7.502682 1 V fyzz 22 -4.259046 1 V py
25 -3.760138 1 V py 13 2.962151 1 V py
Vector 53 Occ=0.000000D+00 E= 2.561282D-01
MO Center= 3.9D-01, -3.4D-07, 4.9D-07, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 8.790539 2 N s 129 -6.413241 2 N s
4 -4.679816 1 V s 83 -3.872809 1 V fxyy
85 -3.816285 1 V fxzz 134 -3.777744 2 N px
15 2.601754 1 V px 36 2.264446 1 V dxx
5 2.202882 1 V s 24 -1.968347 1 V px
Vector 54 Occ=0.000000D+00 E= 3.064257D-01
MO Center= -2.3D-01, -3.0D-06, 9.2D-06, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 13.031256 1 V pz 20 -10.310702 1 V pz
16 -4.249001 1 V py 19 3.361923 1 V py
82 2.926947 1 V fxxz 50 2.905520 1 V dxz
87 -1.769209 1 V fyyz 89 -1.752007 1 V fzzz
136 -1.729576 2 N pz 132 -1.064496 2 N pz
Vector 55 Occ=0.000000D+00 E= 3.102292D-01
MO Center= -2.5D-01, -7.7D-07, 2.1D-06, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.784754 1 V py 19 -10.115177 1 V py
17 4.168841 1 V pz 20 -3.298366 1 V pz
49 3.032926 1 V dxy 81 2.919702 1 V fxxy
86 -1.729757 1 V fyyy 135 -1.727390 2 N py
88 -1.710009 1 V fyzz 131 -1.068934 2 N py
Vector 56 Occ=0.000000D+00 E= 3.227139D-01
MO Center= -9.3D-01, 3.3D-05, -1.0D-04, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 9.040422 2 N s 4 -6.874194 1 V s
48 -3.348817 1 V dxx 5 3.331459 1 V s
24 -2.913315 1 V px 18 -2.638804 1 V px
35 -2.471515 1 V dzz 33 -2.214306 1 V dyy
80 -2.039298 1 V fxxx 36 1.998808 1 V dxx
Vector 57 Occ=0.000000D+00 E= 3.594478D-01
MO Center= -2.8D-01, 3.6D-06, -1.1D-05, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 5.700770 1 V dyz 34 4.485055 1 V dyz
116 -2.346114 1 V gyyyz 118 -2.339775 1 V gyzzz
109 -2.295361 1 V gxxyz 52 -2.185306 1 V dyz
39 -2.068776 1 V dyy 41 2.069219 1 V dzz
33 -1.627374 1 V dyy 35 1.628191 1 V dzz
Vector 58 Occ=0.000000D+00 E= 3.600419D-01
MO Center= -2.8D-01, 2.0D-08, -8.5D-08, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.131551 1 V dyz 34 3.250127 1 V dyz
39 2.942177 1 V dyy 41 -2.749921 1 V dzz
33 2.388026 1 V dyy 35 -2.089741 1 V dzz
116 -1.708567 1 V gyyyz 118 -1.688752 1 V gyzzz
109 -1.663097 1 V gxxyz 52 -1.582784 1 V dyz
Vector 59 Occ=0.000000D+00 E= 3.926844D-01
MO Center= -2.7D-01, -2.9D-05, 8.8D-05, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 7.464078 1 V dxz 32 5.933961 1 V dxz
17 -4.715143 1 V pz 20 4.310812 1 V pz
107 -3.048187 1 V gxxxz 112 -3.038593 1 V gxyyz
114 -3.018810 1 V gxzzz 50 -2.524610 1 V dxz
37 -2.433637 1 V dxy 44 1.951090 1 V dxz
Vector 60 Occ=0.000000D+00 E= 4.011258D-01
MO Center= -2.3D-01, -6.1D-06, 1.9D-05, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 7.502566 1 V dxy 31 5.991325 1 V dxy
16 -5.680328 1 V py 19 5.117946 1 V py
106 -3.045558 1 V gxxxy 111 -3.050646 1 V gxyyy
113 -3.030757 1 V gxyzz 38 2.446173 1 V dxz
49 -2.371193 1 V dxy 32 1.953440 1 V dxz
Vector 61 Occ=0.000000D+00 E= 5.015511D-01
MO Center= 1.3D+00, 2.9D-05, -9.0D-05, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 11.140132 1 V s 5 -6.348648 1 V s
7 6.202063 1 V s 133 -5.875919 2 N s
51 -4.612414 1 V dyy 53 -4.606033 1 V dzz
80 4.514852 1 V fxxx 48 -3.925315 1 V dxx
15 -3.455249 1 V px 83 2.776882 1 V fxyy
Vector 62 Occ=0.000000D+00 E= 5.625243D-01
MO Center= 1.1D+00, -2.0D-04, 6.0D-04, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 7.942070 2 N s 133 -6.092313 2 N s
125 -3.450225 2 N s 18 3.013196 1 V px
4 -2.923842 1 V s 85 -2.367891 1 V fxzz
83 -2.337294 1 V fxyy 51 2.227839 1 V dyy
53 2.231477 1 V dzz 48 2.095846 1 V dxx
Vector 63 Occ=0.000000D+00 E= 5.982358D-01
MO Center= -1.1D+00, -1.4D-04, 4.1D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.726960 1 V s 4 14.916723 1 V s
48 -12.840011 1 V dxx 51 -12.388097 1 V dyy
53 -12.387113 1 V dzz 5 -8.212954 1 V s
8 6.730257 1 V s 18 5.091006 1 V px
57 -4.395889 1 V dyy 59 -4.396432 1 V dzz
Vector 64 Occ=0.000000D+00 E= 6.152415D-01
MO Center= 4.7D-01, 6.8D-05, -2.1D-04, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 67.779043 1 V pz 20 -50.078293 1 V pz
16 -22.079169 1 V py 19 16.313162 1 V py
87 -10.081555 1 V fyyz 89 -10.083966 1 V fzzz
82 -9.611415 1 V fxxz 14 3.831644 1 V pz
23 -3.738724 1 V pz 86 3.283807 1 V fyyy
Vector 65 Occ=0.000000D+00 E= 6.257313D-01
MO Center= 1.6D-01, 1.4D-06, 1.2D-06, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 75.343680 1 V py 19 -55.794759 1 V py
17 24.550827 1 V pz 20 -18.180775 1 V pz
86 -11.143909 1 V fyyy 88 -11.147402 1 V fyzz
81 -10.852153 1 V fxxy 13 4.212566 1 V py
22 -4.149112 1 V py 87 -3.627936 1 V fyyz
Vector 66 Occ=0.000000D+00 E= 6.624192D-01
MO Center= 7.8D-01, 8.3D-05, -2.5D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 52.266368 1 V pz 20 -40.031807 1 V pz
16 -17.045346 1 V py 19 13.055292 1 V py
82 -7.990149 1 V fxxz 87 -7.057210 1 V fyyz
89 -7.062513 1 V fzzz 23 -2.803127 1 V pz
81 2.605658 1 V fxxy 14 2.502021 1 V pz
Vector 67 Occ=0.000000D+00 E= 6.822777D-01
MO Center= 1.1D+00, -2.1D-05, 6.6D-05, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 39.484603 1 V py 19 -30.539366 1 V py
17 12.868116 1 V pz 20 -9.952867 1 V pz
81 -6.127449 1 V fxxy 86 -5.189519 1 V fyyy
88 -5.194345 1 V fyzz 131 2.220425 2 N py
22 -2.101589 1 V py 82 -1.997040 1 V fxxz
Vector 68 Occ=0.000000D+00 E= 7.175297D-01
MO Center= 7.1D-01, 1.3D-04, -3.9D-04, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 10.840899 2 N s 4 -9.168369 1 V s
83 -5.354250 1 V fxyy 85 -5.367596 1 V fxzz
7 -5.079365 1 V s 80 -4.288100 1 V fxxx
5 4.104153 1 V s 15 4.061706 1 V px
129 -3.959097 2 N s 36 3.578592 1 V dxx
Vector 69 Occ=0.000000D+00 E= 8.780024D-01
MO Center= 9.2D-01, 6.5D-05, -2.0D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.566126 1 V fxyz 109 -1.432909 1 V gxxyz
147 -1.265922 2 N dyz 74 -0.873414 1 V fxyz
40 0.744745 1 V dyz 34 0.616518 1 V dyz
83 -0.571298 1 V fxyy 85 0.571286 1 V fxzz
108 0.522704 1 V gxxyy 110 -0.522694 1 V gxxzz
Vector 70 Occ=0.000000D+00 E= 8.782047D-01
MO Center= 9.2D-01, 6.6D-05, -2.0D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.141335 1 V fxyz 109 -1.045857 1 V gxxyz
147 -0.922921 2 N dyz 85 -0.910079 1 V fxzz
4 -0.801846 1 V s 110 0.792230 1 V gxxzz
148 0.665963 2 N dzz 83 0.654339 1 V fxyy
108 -0.641323 1 V gxxyy 74 -0.635659 1 V fxyz
Vector 71 Occ=0.000000D+00 E= 1.000533D+00
MO Center= 3.0D-01, 3.2D-05, -9.7D-05, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 3.896281 1 V dxz 32 3.803737 1 V dxz
17 2.853685 1 V pz 114 -2.170004 1 V gxzzz
112 -2.135674 1 V gxyyz 72 -1.676683 1 V fxxz
89 -1.541408 1 V fzzz 132 -1.540992 2 N pz
87 -1.527643 1 V fyyz 82 1.448782 1 V fxxz
Vector 72 Occ=0.000000D+00 E= 1.021061D+00
MO Center= 2.7D-01, -4.1D-05, 1.3D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.591733 1 V dxy 31 3.506083 1 V dxy
16 2.757149 1 V py 113 -2.057876 1 V gxyzz
111 -2.020483 1 V gxyyy 71 -1.726538 1 V fxxy
88 -1.538410 1 V fyzz 86 -1.516575 1 V fyyy
131 -1.521367 2 N py 81 1.471686 1 V fxxy
Vector 73 Occ=0.000000D+00 E= 1.035794D+00
MO Center= -3.8D-01, -7.0D-05, 2.2D-04, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 17.136527 1 V s 133 -14.457910 2 N s
129 -13.152949 2 N s 5 -7.392686 1 V s
18 7.182381 1 V px 30 4.546742 1 V dxx
53 -4.362103 1 V dzz 80 4.365103 1 V fxxx
51 -4.331825 1 V dyy 6 -3.921310 1 V s
Vector 74 Occ=0.000000D+00 E= 1.088106D+00
MO Center= -3.0D-01, -7.3D-06, 2.2D-05, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.182078 1 V fyzz 77 1.529794 1 V fyyz
88 -1.050279 1 V fyzz 87 -0.856371 1 V fyyz
76 -0.714739 1 V fyyy 79 -0.548397 1 V fzzz
86 0.386576 1 V fyyy 112 -0.330927 1 V gxyyz
38 0.302719 1 V dxz 32 0.300680 1 V dxz
Vector 75 Occ=0.000000D+00 E= 1.088151D+00
MO Center= -3.0D-01, -7.8D-06, 2.4D-05, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.162987 1 V fyyz 78 -1.586804 1 V fyzz
87 -1.110837 1 V fyyz 79 -0.733478 1 V fzzz
88 0.671938 1 V fyzz 76 0.491133 1 V fyyy
86 -0.358753 1 V fyyy 89 0.325860 1 V fzzz
37 0.321470 1 V dxy 31 0.318814 1 V dxy
Vector 76 Occ=0.000000D+00 E= 1.103904D+00
MO Center= -3.8D-01, 2.9D-05, -9.0D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.357769 1 V fxyz 109 -1.895392 1 V gxxyz
40 1.390780 1 V dyz 34 1.378213 1 V dyz
84 -1.363102 1 V fxyz 73 -1.225283 1 V fxyy
75 1.225282 1 V fxzz 116 -0.738253 1 V gyyyz
118 -0.729252 1 V gyzzz 108 0.691863 1 V gxxyy
Vector 77 Occ=0.000000D+00 E= 1.104529D+00
MO Center= -3.8D-01, 2.8D-05, -8.7D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 2.444757 1 V fxyz 75 -1.679497 1 V fxzz
73 1.670194 1 V fxyy 109 -1.377172 1 V gxxyz
40 1.001983 1 V dyz 34 0.992964 1 V dyz
84 -0.992500 1 V fxyz 110 0.961362 1 V gxxzz
4 0.947303 1 V s 108 -0.926196 1 V gxxyy
Vector 78 Occ=0.000000D+00 E= 1.139811D+00
MO Center= -1.9D-01, 1.7D-05, -5.3D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 7.613853 1 V dyz 40 7.509850 1 V dyz
116 -5.267989 1 V gyyyz 118 -5.292103 1 V gyzzz
109 -5.195371 1 V gxxyz 33 -2.810934 1 V dyy
35 2.811149 1 V dzz 39 -2.772199 1 V dyy
41 2.773081 1 V dzz 46 2.146953 1 V dyz
Vector 79 Occ=0.000000D+00 E= 1.140348D+00
MO Center= -1.9D-01, 1.6D-05, -4.9D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 5.622491 1 V dyz 40 5.545291 1 V dyz
118 -3.937162 1 V gyzzz 35 -3.848594 1 V dzz
41 -3.866164 1 V dzz 116 -3.859957 1 V gyyyz
109 -3.839893 1 V gxxyz 33 3.765476 1 V dyy
39 3.643353 1 V dyy 119 2.654855 1 V gzzzz
Vector 80 Occ=0.000000D+00 E= 1.154303D+00
MO Center= -5.6D-01, -3.6D-05, 1.1D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 9.274810 1 V dxz 38 9.251868 1 V dxz
107 -6.723423 1 V gxxxz 17 -6.451122 1 V pz
114 -6.047657 1 V gxzzz 112 -5.995754 1 V gxyyz
20 5.279524 1 V pz 31 -3.023244 1 V dxy
37 -3.015764 1 V dxy 44 2.641489 1 V dxz
Vector 81 Occ=0.000000D+00 E= 1.158092D+00
MO Center= -5.5D-01, -2.5D-05, 7.6D-05, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 9.364717 1 V dxy 37 9.346336 1 V dxy
106 -6.747261 1 V gxxxy 16 -6.691584 1 V py
113 -6.114708 1 V gxyzz 111 -6.061215 1 V gxyyy
19 5.436123 1 V py 32 3.052564 1 V dxz
38 3.046574 1 V dxz 43 2.669299 1 V dxy
Vector 82 Occ=0.000000D+00 E= 1.198970D+00
MO Center= 4.1D-03, 1.7D-05, -5.3D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 12.511870 1 V s 5 -5.693675 1 V s
129 -5.495132 2 N s 30 5.044570 1 V dxx
51 -4.632654 1 V dyy 53 -4.644652 1 V dzz
133 -4.378414 2 N s 7 4.307874 1 V s
48 -4.302760 1 V dxx 39 -4.212117 1 V dyy
Vector 83 Occ=0.000000D+00 E= 1.357756D+00
MO Center= -2.6D-01, 1.3D-05, -4.0D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 5.260703 1 V gxyzz 112 3.753690 1 V gxyyz
111 -1.735682 1 V gxyyy 114 -1.306411 1 V gxzzz
98 -0.393527 1 V gxyzz 97 -0.277063 1 V gxyyz
20 -0.198860 1 V pz 17 0.130801 1 V pz
96 0.128520 1 V gxyyy 99 0.100506 1 V gxzzz
Vector 84 Occ=0.000000D+00 E= 1.357869D+00
MO Center= -2.6D-01, 1.3D-05, -4.1D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 5.241797 1 V gxyyz 113 -3.815150 1 V gxyzz
114 -1.755748 1 V gxzzz 111 1.245794 1 V gxyyy
97 -0.389258 1 V gxyyz 98 0.290276 1 V gxyzz
19 -0.172044 1 V py 99 0.132818 1 V gxzzz
16 0.118178 1 V py 77 0.087997 1 V fyyz
Vector 85 Occ=0.000000D+00 E= 1.363887D+00
MO Center= -2.8D-01, -1.7D-05, 5.3D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 3.063238 1 V gyyyz 118 -2.970563 1 V gyzzz
117 -0.723426 1 V gyyzz 103 0.229151 1 V gyzzz
101 -0.212703 1 V gyyyz 115 0.139525 1 V gyyyy
119 0.092900 1 V gzzzz 34 -0.065579 1 V dyz
109 0.064051 1 V gxxyz 40 -0.061839 1 V dyz
Vector 86 Occ=0.000000D+00 E= 1.363894D+00
MO Center= -2.8D-01, -1.8D-05, 5.4D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.527942 1 V gyyzz 115 -0.776013 1 V gyyyy
119 -0.729863 1 V gzzzz 116 0.524206 1 V gyyyz
118 -0.431676 1 V gyzzz 102 -0.328739 1 V gyyzz
34 -0.065653 1 V dyz 109 0.064965 1 V gxxyz
40 -0.061924 1 V dyz 104 0.060660 1 V gzzzz
Vector 87 Occ=0.000000D+00 E= 1.404642D+00
MO Center= -2.1D-01, 1.1D-05, -3.4D-05, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 21.338387 1 V s 7 17.719154 1 V s
48 -14.405804 1 V dxx 51 -14.176537 1 V dyy
53 -14.182844 1 V dzz 39 -10.936693 1 V dyy
41 -10.913710 1 V dzz 6 -10.424673 1 V s
36 -9.583467 1 V dxx 5 -8.247344 1 V s
Vector 88 Occ=0.000000D+00 E= 1.423350D+00
MO Center= 7.4D-02, 1.1D-05, -3.4D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.240873 1 V gxyyz 114 3.086316 1 V gxzzz
20 2.988195 1 V pz 17 -1.686525 1 V pz
38 -1.587504 1 V dxz 32 -1.579048 1 V dxz
82 -1.359177 1 V fxxz 72 1.282662 1 V fxxz
145 1.154034 2 N dxz 111 -1.072348 1 V gxyyy
Vector 89 Occ=0.000000D+00 E= 1.438408D+00
MO Center= 8.9D-02, 6.2D-06, -1.9D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 3.234543 1 V py 111 3.185993 1 V gxyyy
113 3.064218 1 V gxyzz 37 -1.609039 1 V dxy
31 -1.596511 1 V dxy 81 -1.573231 1 V fxxy
16 -1.436391 1 V py 112 1.155502 1 V gxyyz
144 1.149505 2 N dxy 71 1.100434 1 V fxxy
Vector 90 Occ=0.000000D+00 E= 1.443907D+00
MO Center= -7.0D-01, -2.0D-05, 6.1D-05, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 11.550505 1 V px 80 -9.560246 1 V fxxx
83 -8.416840 1 V fxyy 85 -8.407903 1 V fxzz
15 6.389899 1 V px 7 5.678102 1 V s
36 -5.656572 1 V dxx 4 5.372938 1 V s
12 5.113489 1 V px 30 -4.311457 1 V dxx
Vector 91 Occ=0.000000D+00 E= 1.507366D+00
MO Center= -2.9D-01, 2.3D-05, -7.0D-05, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 16.436923 1 V pz 82 -9.916799 1 V fxxz
87 -9.826813 1 V fyyz 89 -9.831449 1 V fzzz
14 5.732492 1 V pz 19 -5.355868 1 V py
72 -4.679728 1 V fxxz 77 -4.548151 1 V fyyz
79 -4.541123 1 V fzzz 17 3.724951 1 V pz
Vector 92 Occ=0.000000D+00 E= 1.515347D+00
MO Center= -2.8D-01, 1.7D-06, -4.8D-06, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 16.531360 1 V py 81 -9.857135 1 V fxxy
86 -9.786466 1 V fyyy 88 -9.791136 1 V fyzz
13 5.714730 1 V py 20 5.387330 1 V pz
71 -4.694841 1 V fxxy 76 -4.534227 1 V fyyy
78 -4.526815 1 V fyzz 16 3.549213 1 V py
Vector 93 Occ=0.000000D+00 E= 1.551933D+00
MO Center= 3.0D-02, -5.7D-06, 1.8D-05, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.697948 1 V gxxyz 108 -2.061499 1 V gxxyy
110 2.061724 1 V gxxzz 116 -1.237631 1 V gyyyz
118 -1.229926 1 V gyzzz 147 -1.022372 2 N dyz
40 0.579842 1 V dyz 74 0.558704 1 V fxyz
84 0.523084 1 V fxyz 34 0.516817 1 V dyz
Vector 94 Occ=0.000000D+00 E= 1.552241D+00
MO Center= 3.0D-02, -5.7D-06, 1.8D-05, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.119716 1 V gxxyz 108 2.874895 1 V gxxyy
110 -2.818346 1 V gxxzz 116 -0.905121 1 V gyyyz
118 -0.881893 1 V gyzzz 147 -0.739429 2 N dyz
129 -0.656627 2 N s 119 0.623575 1 V gzzzz
115 -0.611159 1 V gyyyy 148 0.596244 2 N dzz
Vector 95 Occ=0.000000D+00 E= 1.712270D+00
MO Center= 4.4D-01, 2.6D-06, -7.8D-06, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 11.902930 1 V px 133 -10.438070 2 N s
36 9.655640 1 V dxx 30 8.936514 1 V dxx
4 7.758451 1 V s 83 -6.333457 1 V fxyy
85 -6.347387 1 V fxzz 5 -5.199802 1 V s
12 4.731117 1 V px 15 4.417431 1 V px
Vector 96 Occ=0.000000D+00 E= 1.864734D+00
MO Center= 7.2D-01, -1.1D-05, 3.3D-05, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 21.472600 2 N s 4 -18.417505 1 V s
133 18.393760 2 N s 30 -12.830573 1 V dxx
18 -10.026603 1 V px 36 -9.916414 1 V dxx
130 -8.421251 2 N px 6 6.476291 1 V s
5 5.742771 1 V s 12 -5.372163 1 V px
Vector 97 Occ=0.000000D+00 E= 1.926573D+00
MO Center= 4.8D-01, -2.2D-04, 6.8D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 11.362676 1 V pz 17 -9.206309 1 V pz
107 3.782876 1 V gxxxz 19 -3.704759 1 V py
38 3.240775 1 V dxz 112 -3.079447 1 V gxyyz
114 -3.075591 1 V gxzzz 16 3.001686 1 V py
32 2.906732 1 V dxz 145 2.881464 2 N dxz
Vector 98 Occ=0.000000D+00 E= 1.943039D+00
MO Center= 5.0D-01, -2.9D-06, 8.8D-06, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 11.315421 1 V py 16 -9.168776 1 V py
106 3.793572 1 V gxxxy 20 3.689381 1 V pz
37 3.194759 1 V dxy 111 -3.025838 1 V gxyyy
113 -3.021365 1 V gxyzz 17 -2.989468 1 V pz
144 2.897315 2 N dxy 31 2.862000 1 V dxy
Vector 99 Occ=0.000000D+00 E= 1.948307D+00
MO Center= 1.5D+00, 2.1D-04, -6.4D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 9.617218 2 N s 133 -5.053563 2 N s
143 -4.400040 2 N dxx 125 -4.011222 2 N s
105 3.751588 1 V gxxxx 146 -2.878136 2 N dyy
148 -2.866663 2 N dzz 4 -2.848483 1 V s
5 2.834199 1 V s 36 -2.328326 1 V dxx
Vector 100 Occ=0.000000D+00 E= 2.481073D+00
MO Center= 1.5D-01, -1.2D-06, 3.6D-06, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 33.263403 2 N s 133 27.746201 2 N s
30 -22.772827 1 V dxx 18 -22.478581 1 V px
36 -21.550679 1 V dxx 4 -16.995638 1 V s
12 -10.839056 1 V px 130 -9.794422 2 N px
48 -9.240961 1 V dxx 15 -8.508739 1 V px
Vector 101 Occ=0.000000D+00 E= 2.687246D+00
MO Center= -3.4D-01, 3.9D-06, -1.2D-05, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 38.380234 1 V s 5 -24.226138 1 V s
51 -18.426074 1 V dyy 53 -18.423719 1 V dzz
48 -16.969599 1 V dxx 7 16.579930 1 V s
39 -12.685758 1 V dyy 41 -12.704731 1 V dzz
36 -9.680899 1 V dxx 6 -8.606203 1 V s
Vector 102 Occ=0.000000D+00 E= 3.156982D+00
MO Center= -2.8D-01, 1.9D-06, -5.4D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.776071 1 V dyz 34 3.682682 1 V dyz
109 -3.639430 1 V gxxyz 116 -3.611958 1 V gyyyz
118 -3.612607 1 V gyzzz 39 -1.391085 1 V dyy
41 1.395871 1 V dzz 33 -1.357262 1 V dyy
35 1.360759 1 V dzz 108 1.343944 1 V gxxyy
Vector 103 Occ=0.000000D+00 E= 3.157038D+00
MO Center= -2.8D-01, -4.4D-06, 1.3D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 2.756209 1 V dyz 34 2.687975 1 V dyz
109 -2.656885 1 V gxxyz 116 -2.635573 1 V gyyyz
118 -2.637569 1 V gyzzz 41 -2.306603 1 V dzz
35 -2.115654 1 V dzz 119 2.024727 1 V gzzzz
108 -1.951393 1 V gxxyy 110 1.647467 1 V gxxzz
Vector 104 Occ=0.000000D+00 E= 3.166392D+00
MO Center= -3.0D-01, 2.7D-05, -8.4D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -4.579551 1 V gxxxz 38 4.462173 1 V dxz
32 4.327524 1 V dxz 112 -4.221233 1 V gxyyz
114 -4.221383 1 V gxzzz 106 1.492274 1 V gxxxy
37 -1.454030 1 V dxy 31 -1.410152 1 V dxy
111 1.375503 1 V gxyyy 113 1.375718 1 V gxyzz
Vector 105 Occ=0.000000D+00 E= 3.172007D+00
MO Center= -3.1D-01, 6.5D-07, -1.7D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 -4.597816 1 V gxxxy 37 4.475912 1 V dxy
31 4.345740 1 V dxy 111 -4.227701 1 V gxyyy
113 -4.228453 1 V gxyzz 107 -1.498240 1 V gxxxz
38 1.458512 1 V dxz 32 1.416096 1 V dxz
112 -1.376912 1 V gxyyz 114 -1.377949 1 V gxzzz
Vector 106 Occ=0.000000D+00 E= 3.183362D+00
MO Center= -1.9D-01, -2.3D-05, 6.9D-05, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -6.235497 2 N s 4 5.764166 1 V s
30 4.466771 1 V dxx 36 3.876924 1 V dxx
39 -3.648255 1 V dyy 105 -3.636407 1 V gxxxx
117 3.550664 1 V gyyzz 41 -3.086633 1 V dzz
18 2.789898 1 V px 33 -2.521947 1 V dyy
Vector 107 Occ=0.000000D+00 E= 3.370252D+00
MO Center= -2.7D-01, 2.0D-05, -6.2D-05, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 27.165162 1 V pz 20 -10.412809 1 V pz
16 -8.857401 1 V py 14 7.131765 1 V pz
72 -7.076775 1 V fxxz 77 -6.960830 1 V fyyz
79 -6.961283 1 V fzzz 82 -6.649328 1 V fxxz
87 -6.567469 1 V fyyz 89 -6.567308 1 V fzzz
Vector 108 Occ=0.000000D+00 E= 3.379562D+00
MO Center= -2.6D-01, -2.2D-06, 6.8D-06, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 27.145217 1 V py 19 -10.406491 1 V py
17 8.850705 1 V pz 13 7.127798 1 V py
71 -7.072471 1 V fxxy 76 -6.958895 1 V fyyy
78 -6.959438 1 V fyzz 81 -6.642450 1 V fxxy
86 -6.560543 1 V fyyy 88 -6.560334 1 V fyzz
Vector 109 Occ=0.000000D+00 E= 3.406469D+00
MO Center= -3.1D-01, -2.7D-05, 8.2D-05, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 9.161271 1 V px 70 -8.164598 1 V fxxx
73 -7.571547 1 V fxyy 75 -7.571440 1 V fxzz
12 7.429043 1 V px 15 6.603511 1 V px
83 -5.757199 1 V fxyy 85 -5.755579 1 V fxzz
80 -5.303232 1 V fxxx 21 3.658663 1 V px
Vector 110 Occ=0.000000D+00 E= 3.719745D+00
MO Center= 1.2D+00, 1.1D-05, -3.4D-05, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.967981 1 V pz 107 1.972046 1 V gxxxz
128 -1.677511 2 N pz 124 1.219140 2 N pz
38 -0.957916 1 V dxz 32 -0.825974 1 V dxz
87 -0.792301 1 V fyyz 89 -0.792577 1 V fzzz
132 0.785273 2 N pz 82 -0.733898 1 V fxxz
Vector 111 Occ=0.000000D+00 E= 3.762763D+00
MO Center= 1.2D+00, 7.1D-07, -2.2D-06, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.923311 1 V gxxxy 16 1.866673 1 V py
127 -1.671150 2 N py 123 1.218963 2 N py
37 -0.927971 1 V dxy 31 -0.797246 1 V dxy
131 0.782977 2 N py 86 -0.755005 1 V fyyy
88 -0.755316 1 V fyzz 81 -0.694519 1 V fxxy
Vector 112 Occ=0.000000D+00 E= 4.482220D+00
MO Center= 2.2D-01, -1.6D-06, 4.8D-06, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.768288 1 V s 5 -3.360106 1 V s
95 2.276564 1 V gxxzz 93 2.163733 1 V gxxyy
129 1.836165 2 N s 126 1.444590 2 N px
6 1.301863 1 V s 105 1.285305 1 V gxxxx
51 -1.239506 1 V dyy 53 -1.240561 1 V dzz
Vector 113 Occ=0.000000D+00 E= 4.552940D+00
MO Center= -2.9D-01, 1.1D-06, -3.4D-06, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.219437 1 V fyzz 67 1.225753 1 V fyyz
78 -1.021692 1 V fyzz 66 -0.734080 1 V fyyy
77 -0.569265 1 V fyyz 69 -0.420862 1 V fzzz
88 0.372662 1 V fyzz 76 0.340453 1 V fyyy
87 0.202287 1 V fyyz 79 0.190143 1 V fzzz
Vector 114 Occ=0.000000D+00 E= 4.552943D+00
MO Center= -2.9D-01, 1.1D-06, -3.3D-06, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.210767 1 V fyyz 68 -1.244569 1 V fyzz
77 -1.021659 1 V fyyz 69 -0.742738 1 V fzzz
78 0.569371 1 V fyzz 66 0.402031 1 V fyyy
87 0.368374 1 V fyyz 79 0.340488 1 V fzzz
88 -0.211589 1 V fyzz 76 -0.190037 1 V fyyy
Vector 115 Occ=0.000000D+00 E= 4.561951D+00
MO Center= -1.2D-01, 2.6D-06, -8.0D-06, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.126866 1 V fxyz 74 -1.482909 1 V fxyz
63 -1.161633 1 V fxyy 65 1.161106 1 V fxzz
73 0.550598 1 V fxyy 75 -0.550893 1 V fxzz
94 -0.537539 1 V gxxyz 141 -0.527640 2 N dyz
84 0.353023 1 V fxyz 147 0.350670 2 N dyz
Vector 116 Occ=0.000000D+00 E= 4.562503D+00
MO Center= -1.0D-01, 3.4D-06, -1.0D-05, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.308239 1 V fxyz 63 1.588074 1 V fxyy
65 -1.520713 1 V fxzz 74 -1.095405 1 V fxyz
75 0.756221 1 V fxzz 73 -0.719024 1 V fxyy
141 -0.402839 2 N dyz 94 -0.400153 1 V gxxyz
93 -0.376421 1 V gxxyy 142 0.275154 2 N dzz
Vector 117 Occ=0.000000D+00 E= 4.566043D+00
MO Center= 1.1D+00, 4.1D-06, -1.3D-05, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.140069 1 V s 141 1.069931 2 N dyz
4 -1.001179 1 V s 64 0.857214 1 V fxyz
142 -0.761153 2 N dzz 140 0.713533 2 N dyy
65 -0.663117 1 V fxzz 147 -0.582566 2 N dyz
6 -0.517250 1 V s 63 0.514484 1 V fxyy
Vector 118 Occ=0.000000D+00 E= 4.566314D+00
MO Center= 1.2D+00, 3.5D-06, -1.1D-05, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.494733 2 N dyz 64 1.131529 1 V fxyz
147 -0.814778 2 N dyz 94 0.555581 1 V gxxyz
84 0.549909 1 V fxyz 140 -0.542737 2 N dyy
142 0.542625 2 N dzz 74 -0.431441 1 V fxyz
63 -0.409766 1 V fxyy 65 0.409418 1 V fxzz
Vector 119 Occ=0.000000D+00 E= 4.678366D+00
MO Center= 4.2D-01, -4.7D-06, 1.5D-05, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 3.819327 1 V pz 17 -2.492465 1 V pz
62 -1.690407 1 V fxxz 145 1.496744 2 N dxz
139 -1.268281 2 N dxz 19 -1.245835 1 V py
32 1.144539 1 V dxz 99 -1.142277 1 V gxzzz
72 1.121231 1 V fxxz 97 -1.121683 1 V gxyyz
Vector 120 Occ=0.000000D+00 E= 4.697799D+00
MO Center= 2.1D-01, 1.8D-06, -5.5D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 3.824693 1 V py 16 -2.685072 1 V py
61 -1.895863 1 V fxxy 144 1.386865 2 N dxy
71 1.294711 1 V fxxy 20 1.247578 1 V pz
98 -1.147969 1 V gxyzz 96 -1.120870 1 V gxyyy
91 1.059979 1 V gxxxy 138 -1.058680 2 N dxy
Vector 121 Occ=0.000000D+00 E= 4.774305D+00
MO Center= 8.9D-01, -3.3D-05, 1.0D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -28.324605 1 V s 4 27.912397 1 V s
48 -11.441449 1 V dxx 6 11.309883 1 V s
51 -10.269652 1 V dyy 53 -10.268803 1 V dzz
7 6.705774 1 V s 117 5.921311 1 V gyyzz
110 5.367302 1 V gxxzz 108 5.315977 1 V gxxyy
Vector 122 Occ=0.000000D+00 E= 4.783813D+00
MO Center= 5.9D-01, 3.2D-05, -9.9D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 1.717850 1 V fxxz 17 1.700374 1 V pz
139 -1.375235 2 N dxz 72 -1.316086 1 V fxxz
107 -1.018326 1 V gxxxz 32 0.849478 1 V dxz
38 0.701730 1 V dxz 20 -0.649956 1 V pz
145 0.598105 2 N dxz 61 -0.560161 1 V fxxy
Vector 123 Occ=0.000000D+00 E= 4.812170D+00
MO Center= 7.7D-01, -1.0D-05, 3.1D-05, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -1.515405 2 N dxy 61 1.492440 1 V fxxy
16 1.440335 1 V py 71 -1.176177 1 V fxxy
106 -1.096477 1 V gxxxy 31 0.952076 1 V dxy
37 0.777233 1 V dxy 144 0.751593 2 N dxy
86 -0.518368 1 V fyyy 88 -0.516656 1 V fyzz
Vector 124 Occ=0.000000D+00 E= 4.861959D+00
MO Center= -2.8D-01, 8.6D-06, -2.6D-05, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -3.349366 1 V gyzzz 101 3.299558 1 V gyyyz
118 1.346935 1 V gyzzz 116 -1.333540 1 V gyyyz
102 -0.234607 1 V gyyzz 94 0.146563 1 V gxxyz
117 0.091827 1 V gyyzz 109 -0.073998 1 V gxxyz
95 -0.059179 1 V gxxzz 93 0.058579 1 V gxxyy
Vector 125 Occ=0.000000D+00 E= 4.861979D+00
MO Center= -2.8D-01, 8.7D-06, -2.6D-05, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 4.939678 1 V gyyzz 117 -2.049703 1 V gyyzz
104 -0.867233 1 V gzzzz 100 -0.841646 1 V gyyyy
5 0.347502 1 V s 119 0.318754 1 V gzzzz
115 0.311872 1 V gyyyy 3 0.187415 1 V s
103 -0.175734 1 V gyzzz 101 0.136465 1 V gyyyz
Vector 126 Occ=0.000000D+00 E= 4.864327D+00
MO Center= -2.8D-01, -8.2D-06, 2.5D-05, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 5.827770 1 V gxyzz 97 3.969537 1 V gxyyz
113 -2.346491 1 V gxyzz 96 -1.927864 1 V gxyyy
112 -1.586033 1 V gxyyz 99 -1.365286 1 V gxzzz
111 0.771588 1 V gxyyy 114 0.558779 1 V gxzzz
20 -0.081719 1 V pz 17 0.070258 1 V pz
Vector 127 Occ=0.000000D+00 E= 4.864333D+00
MO Center= -2.8D-01, -8.3D-06, 2.5D-05, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.806492 1 V gxyyz 98 -4.030150 1 V gxyzz
112 -2.330783 1 V gxyyz 99 -1.949143 1 V gxzzz
113 1.630928 1 V gxyzz 96 1.304670 1 V gxyyy
114 0.787350 1 V gxzzz 111 -0.513926 1 V gxyyy
19 -0.084855 1 V py 16 0.069783 1 V py
Vector 128 Occ=0.000000D+00 E= 4.910889D+00
MO Center= -2.4D-01, 4.2D-06, -1.3D-05, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 6.100910 1 V gxxyz 109 -2.798969 1 V gxxyz
93 -2.239823 1 V gxxyy 95 2.242397 1 V gxxzz
101 -1.032606 1 V gyyyz 108 1.028639 1 V gxxyy
110 -1.027723 1 V gxxzz 103 -0.982269 1 V gyzzz
116 0.532944 1 V gyyyz 118 0.512728 1 V gyzzz
Vector 129 Occ=0.000000D+00 E= 4.911267D+00
MO Center= -2.4D-01, 3.6D-06, -1.1D-05, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.480597 1 V gxxyz 95 -3.164680 1 V gxxzz
93 2.933810 1 V gxxyy 109 -2.055532 1 V gxxyz
108 -1.482261 1 V gxxyy 110 1.315505 1 V gxxzz
101 -0.819015 1 V gyyyz 4 -0.731714 1 V s
5 0.675587 1 V s 103 -0.660619 1 V gyzzz
Vector 130 Occ=0.000000D+00 E= 4.999901D+00
MO Center= -1.2D-01, 2.2D-06, -6.7D-06, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 3.508568 1 V pz 92 -3.415339 1 V gxxxz
17 -2.788779 1 V pz 97 2.340190 1 V gxyyz
99 2.255695 1 V gxzzz 112 -1.907401 1 V gxyyz
107 1.891705 1 V gxxxz 114 -1.873768 1 V gxzzz
38 1.323307 1 V dxz 32 1.304316 1 V dxz
Vector 131 Occ=0.000000D+00 E= 5.010145D+00
MO Center= -8.3D-02, -1.9D-06, 5.7D-06, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 3.559888 1 V py 91 -3.390042 1 V gxxxy
16 -2.784819 1 V py 96 2.263534 1 V gxyyy
98 2.179634 1 V gxyzz 111 -1.894937 1 V gxyyy
106 1.853867 1 V gxxxy 113 -1.861542 1 V gxyzz
37 1.362638 1 V dxy 31 1.353573 1 V dxy
Vector 132 Occ=0.000000D+00 E= 5.057375D+00
MO Center= -7.5D-02, -4.0D-06, 1.2D-05, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 6.568963 2 N s 18 -5.079570 1 V px
30 -4.093893 1 V dxx 108 4.023885 1 V gxxyy
36 -4.001886 1 V dxx 110 3.984513 1 V gxxzz
5 -3.208701 1 V s 48 -3.182681 1 V dxx
129 2.941335 2 N s 15 -2.400491 1 V px
Vector 133 Occ=0.000000D+00 E= 5.232738D+00
MO Center= 2.6D-01, 1.9D-06, -5.8D-06, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 44.870622 1 V s 5 -37.710742 1 V s
51 -15.361876 1 V dyy 53 -15.361388 1 V dzz
48 -13.210821 1 V dxx 7 10.254948 1 V s
18 9.806467 1 V px 6 9.210198 1 V s
117 8.539716 1 V gyyzz 108 7.872860 1 V gxxyy
Vector 134 Occ=0.000000D+00 E= 5.793858D+00
MO Center= 5.5D-01, -3.1D-06, 9.6D-06, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 13.972023 1 V s 5 -12.637694 1 V s
129 -5.979426 2 N s 6 4.780835 1 V s
51 -4.475395 1 V dyy 53 -4.475132 1 V dzz
48 -4.192600 1 V dxx 117 3.584763 1 V gyyzz
36 3.532168 1 V dxx 70 -3.532431 1 V fxxx
Vector 135 Occ=0.000000D+00 E= 8.667874D+00
MO Center= -2.8D-01, 1.2D-06, -3.7D-06, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 21.016325 1 V pz 20 -12.213219 1 V pz
14 7.598703 1 V pz 16 -6.850904 1 V py
72 -4.277035 1 V fxxz 77 -4.262731 1 V fyyz
79 -4.263020 1 V fzzz 19 3.981270 1 V py
82 -3.298221 1 V fxxz 87 -3.301533 1 V fyyz
Vector 136 Occ=0.000000D+00 E= 8.676262D+00
MO Center= -2.8D-01, 3.7D-08, -1.1D-07, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 21.019645 1 V py 19 -12.218004 1 V py
13 7.598433 1 V py 17 6.851954 1 V pz
71 -4.277002 1 V fxxy 76 -4.262805 1 V fyyy
78 -4.263115 1 V fyzz 20 -3.982804 1 V pz
81 -3.297282 1 V fxxy 86 -3.300623 1 V fyyy
Vector 137 Occ=0.000000D+00 E= 8.702844D+00
MO Center= -2.5D-01, -1.2D-06, 3.8D-06, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 7.671088 1 V px 70 -4.683995 1 V fxxx
73 -4.684642 1 V fxyy 75 -4.685099 1 V fxzz
18 3.716130 1 V px 15 3.204313 1 V px
21 2.971997 1 V px 60 -2.794025 1 V fxxx
63 -2.786085 1 V fxyy 65 -2.784759 1 V fxzz
Vector 138 Occ=0.000000D+00 E= 1.001162D+01
MO Center= -2.8D-01, 5.8D-07, -1.8D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 13.422677 1 V dyz 94 -9.006851 1 V gxxyz
101 -9.011442 1 V gyyyz 103 -9.011207 1 V gyzzz
46 -8.936111 1 V dyz 109 -6.633093 1 V gxxyz
116 -6.617899 1 V gyyyz 118 -6.618077 1 V gyzzz
33 -4.175721 1 V dyy 35 4.165567 1 V dzz
Vector 139 Occ=0.000000D+00 E= 1.001198D+01
MO Center= -2.8D-01, 5.9D-07, -1.8D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 8.341079 1 V dyz 35 -6.779302 1 V dzz
33 6.643143 1 V dyy 94 -5.597013 1 V gxxyz
101 -5.600070 1 V gyyyz 103 -5.599490 1 V gyzzz
46 -5.553039 1 V dyz 104 4.534689 1 V gzzzz
93 -4.504452 1 V gxxyy 95 4.502246 1 V gxxzz
Vector 140 Occ=0.000000D+00 E= 1.004450D+01
MO Center= -2.9D-01, -8.0D-07, 2.4D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 15.273929 1 V dxz 92 -10.118864 1 V gxxxz
97 -10.145497 1 V gxyyz 99 -10.145066 1 V gxzzz
44 -9.978399 1 V dxz 107 -7.752496 1 V gxxxz
112 -7.535366 1 V gxyyz 114 -7.535703 1 V gxzzz
31 -4.981577 1 V dxy 91 3.300258 1 V gxxxy
Vector 141 Occ=0.000000D+00 E= 1.005263D+01
MO Center= -2.9D-01, -6.5D-07, 2.0D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 15.272046 1 V dxy 91 -10.118664 1 V gxxxy
96 -10.145152 1 V gxyyy 98 -10.144638 1 V gxyzz
43 -9.978528 1 V dxy 106 -7.749481 1 V gxxxy
111 -7.534080 1 V gxyyy 113 -7.534453 1 V gxyzz
32 4.980962 1 V dxz 92 -3.300191 1 V gxxxz
Vector 142 Occ=0.000000D+00 E= 1.052857D+01
MO Center= -2.9D-01, -1.6D-07, 5.0D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 11.305026 1 V dxx 102 7.354815 1 V gyyzz
42 -6.573452 1 V dxx 90 -5.951619 1 V gxxxx
33 -5.806502 1 V dyy 35 -5.727923 1 V dzz
117 5.442459 1 V gyyzz 129 -5.311164 2 N s
105 -4.648634 1 V gxxxx 4 4.029312 1 V s
Vector 143 Occ=0.000000D+00 E= 1.189549D+01
MO Center= -2.9D-01, -1.1D-07, 3.4D-07, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 26.632848 1 V s 5 -21.809511 1 V s
4 20.716213 1 V s 30 17.092700 1 V dxx
33 14.755285 1 V dyy 35 14.728820 1 V dzz
36 11.251647 1 V dxx 39 9.512700 1 V dyy
41 9.510131 1 V dzz 93 -8.574939 1 V gxxyy
Vector 144 Occ=0.000000D+00 E= 1.256859D+01
MO Center= 1.4D+00, 7.4D-10, -2.3D-09, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 8.292537 2 N s 125 6.930325 2 N s
140 -3.226832 2 N dyy 142 -3.224950 2 N dzz
137 -3.204465 2 N dxx 146 -2.604469 2 N dyy
148 -2.605447 2 N dzz 143 -2.329714 2 N dxx
4 -2.249987 1 V s 18 -1.933659 1 V px
Vector 145 Occ=0.000000D+00 E= 5.018925D+01
MO Center= 1.3D+00, 1.8D-09, -5.5D-09, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.234828 1 V s 129 8.942386 2 N s
4 6.747702 1 V s 33 6.676015 1 V dyy
35 6.676070 1 V dzz 3 -5.768508 1 V s
2 -5.472596 1 V s 125 5.225646 2 N s
30 4.580643 1 V dxx 121 -4.308544 2 N s
Vector 146 Occ=0.000000D+00 E= 5.080648D+01
MO Center= -2.0D-01, -1.2D-09, 3.7D-09, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 43.503821 1 V s 4 41.614662 1 V s
30 29.554464 1 V dxx 33 27.844308 1 V dyy
35 27.844466 1 V dzz 2 -21.540482 1 V s
3 -21.384506 1 V s 5 -15.086014 1 V s
93 -10.661865 1 V gxxyy 95 -10.661968 1 V gxxzz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.971305D+02
MO Center= -2.8D-01, 2.5D-11, -7.6D-11, r^2= 1.7D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.981031 1 V s 2 -0.201296 1 V s
Vector 2 Occ=1.000000D+00 E=-2.244722D+01
MO Center= -2.8D-01, -2.1D-08, 6.6D-08, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.956689 1 V s 1 0.212403 1 V s
4 -0.143611 1 V s 5 0.137196 1 V s
6 -0.111049 1 V s 30 -0.041746 1 V dxx
36 -0.040684 1 V dxx 3 -0.040329 1 V s
39 -0.032578 1 V dyy 41 -0.032709 1 V dzz
Vector 3 Occ=1.000000D+00 E=-1.897487D+01
MO Center= -2.8D-01, -5.1D-09, 1.6D-08, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.000606 1 V px
Vector 4 Occ=1.000000D+00 E=-1.894586D+01
MO Center= -2.8D-01, 2.4D-08, -7.5D-08, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.951101 1 V pz 10 -0.310094 1 V py
Vector 5 Occ=1.000000D+00 E=-1.894367D+01
MO Center= -2.8D-01, -2.3D-09, 7.2D-09, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.951083 1 V py 11 0.310088 1 V pz
Vector 6 Occ=1.000000D+00 E=-1.458673D+01
MO Center= 1.4D+00, -4.8D-08, 1.5D-07, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.559156 2 N s 121 0.458266 2 N s
129 0.055770 2 N s
Vector 7 Occ=1.000000D+00 E=-2.811977D+00
MO Center= -2.8D-01, 7.4D-07, -2.3D-06, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.700569 1 V s 4 -0.272027 1 V s
30 0.200040 1 V dxx 6 -0.152329 1 V s
35 0.151682 1 V dzz 33 0.149101 1 V dyy
5 -0.110030 1 V s 36 0.062278 1 V dxx
39 0.056936 1 V dyy 41 0.056927 1 V dzz
Vector 8 Occ=1.000000D+00 E=-1.897516D+00
MO Center= -2.7D-01, 7.6D-07, -2.3D-06, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.009370 1 V px 18 0.041472 1 V px
125 0.041127 2 N s
Vector 9 Occ=1.000000D+00 E=-1.817683D+00
MO Center= -2.8D-01, -7.8D-07, 2.4D-06, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.957139 1 V pz 13 -0.311977 1 V py
17 -0.167880 1 V pz 20 0.141070 1 V pz
16 0.054722 1 V py 19 -0.045983 1 V py
Vector 10 Occ=1.000000D+00 E=-1.816123D+00
MO Center= -2.8D-01, 1.5D-07, -4.7D-07, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.957873 1 V py 14 0.312217 1 V pz
16 -0.158789 1 V py 19 0.134204 1 V py
17 -0.051755 1 V pz 20 0.043742 1 V pz
Vector 11 Occ=1.000000D+00 E=-9.277943D-01
MO Center= 1.2D+00, -1.5D-06, 4.6D-06, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.591964 2 N s 129 0.313994 2 N s
121 -0.194678 2 N s 12 -0.176131 1 V px
30 0.153164 1 V dxx 120 -0.126452 2 N s
3 -0.096687 1 V s 35 -0.080551 1 V dzz
33 -0.075673 1 V dyy 4 0.055150 1 V s
Vector 12 Occ=1.000000D+00 E=-5.276273D-01
MO Center= 1.1D+00, 1.5D-04, -4.5D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.504085 1 V dxx 126 -0.369036 2 N px
122 -0.263957 2 N px 129 -0.264801 2 N s
130 -0.224267 2 N px 35 -0.220838 1 V dzz
33 -0.211811 1 V dyy 133 -0.171813 2 N s
125 -0.128942 2 N s 3 -0.083767 1 V s
Vector 13 Occ=1.000000D+00 E=-5.246529D-01
MO Center= 9.8D-01, -7.1D-07, 2.9D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.649777 1 V dxy 127 0.351830 2 N py
131 0.295592 2 N py 123 0.240098 2 N py
32 0.211859 1 V dxz 128 0.114712 2 N pz
132 0.096376 2 N pz 19 0.082957 1 V py
106 0.077944 1 V gxxxy 124 0.078283 2 N pz
Vector 14 Occ=0.000000D+00 E=-4.155768D-01
MO Center= 8.2D-01, -1.7D-04, 5.3D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.818744 1 V dxz 128 0.302054 2 N pz
132 0.277602 2 N pz 31 -0.266946 1 V dxy
124 0.206246 2 N pz 127 -0.098484 2 N py
131 -0.090511 2 N py 50 0.089807 1 V dxz
107 0.074469 1 V gxxxz 123 -0.067246 2 N py
Vector 15 Occ=0.000000D+00 E=-3.270462D-01
MO Center= -5.2D-01, -6.3D-05, 2.0D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.614960 1 V s 30 -0.303742 1 V dxx
35 0.291103 1 V dzz 33 0.287244 1 V dyy
3 -0.135541 1 V s 15 -0.124728 1 V px
7 0.094395 1 V s 5 -0.085355 1 V s
6 -0.079578 1 V s 129 -0.072587 2 N s
Vector 16 Occ=0.000000D+00 E=-2.773647D-01
MO Center= -2.6D-01, -2.4D-04, 7.4D-04, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.349547 1 V dxy 32 0.439929 1 V dxz
131 -0.189666 2 N py 49 0.176405 1 V dxy
127 -0.172332 2 N py 16 -0.169184 1 V py
19 -0.123324 1 V py 123 -0.116572 2 N py
37 0.089629 1 V dxy 135 -0.089123 2 N py
Vector 17 Occ=0.000000D+00 E=-2.734860D-01
MO Center= -2.9D-01, -1.1D-04, 3.2D-04, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.972734 1 V dyz 35 -0.669883 1 V dzz
33 0.658963 1 V dyy 52 0.148178 1 V dyz
40 0.107549 1 V dyz 53 -0.104424 1 V dzz
51 0.097966 1 V dyy 41 -0.073679 1 V dzz
39 0.073265 1 V dyy 46 0.055731 1 V dyz
Vector 18 Occ=0.000000D+00 E=-2.732970D-01
MO Center= -2.9D-01, 2.5D-04, -7.7D-04, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.329056 1 V dyz 33 -0.486431 1 V dyy
35 0.486496 1 V dzz 52 0.205694 1 V dyz
40 0.148456 1 V dyz 46 0.076543 1 V dyz
51 -0.075283 1 V dyy 53 0.075267 1 V dzz
39 -0.054344 1 V dyy 41 0.054347 1 V dzz
Vector 19 Occ=0.000000D+00 E=-2.614064D-01
MO Center= -2.3D-01, 1.8D-03, -5.5D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.201832 1 V dxz 31 -0.391785 1 V dxy
17 -0.270420 1 V pz 132 -0.194293 2 N pz
50 0.178281 1 V dxz 128 -0.170408 2 N pz
124 -0.115229 2 N pz 20 -0.107862 1 V pz
136 -0.101831 2 N pz 16 0.088489 1 V py
Vector 20 Occ=0.000000D+00 E=-2.570819D-01
MO Center= -8.0D-01, -1.5D-03, 4.7D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.619290 1 V dxx 18 -0.291208 1 V px
33 -0.276404 1 V dyy 15 -0.252706 1 V px
35 -0.241084 1 V dzz 130 0.197116 2 N px
126 0.180182 2 N px 7 0.137056 1 V s
122 0.130144 2 N px 24 -0.122229 1 V px
Vector 21 Occ=0.000000D+00 E=-1.647456D-01
MO Center= -3.4D-01, -4.0D-05, 1.2D-04, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.706759 1 V py 19 -0.967556 1 V py
31 0.610081 1 V dxy 17 0.554699 1 V pz
25 0.448905 1 V py 20 -0.314101 1 V pz
131 -0.232298 2 N py 32 0.198741 1 V dxz
127 -0.173244 2 N py 135 -0.170437 2 N py
Vector 22 Occ=0.000000D+00 E=-1.530570D-01
MO Center= -2.9D-01, -1.4D-04, 4.1D-04, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.678908 1 V pz 20 -0.997966 1 V pz
32 0.717136 1 V dxz 16 -0.548405 1 V py
26 0.465072 1 V pz 19 0.326330 1 V py
132 -0.268398 2 N pz 31 -0.233612 1 V dxy
136 -0.214458 2 N pz 128 -0.195503 2 N pz
Vector 23 Occ=0.000000D+00 E=-1.148789D-01
MO Center= 1.2D+00, 4.7D-05, -1.6D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.581716 1 V px 7 0.572047 1 V s
8 0.394204 1 V s 129 -0.368289 2 N s
30 0.302701 1 V dxx 33 -0.206621 1 V dyy
133 -0.196631 2 N s 35 -0.193514 1 V dzz
27 0.165315 1 V px 4 -0.138306 1 V s
Vector 24 Occ=0.000000D+00 E=-9.442456D-02
MO Center= -3.0D+00, -2.6D-04, 6.7D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.168900 1 V s 27 -0.460517 1 V px
4 -0.390056 1 V s 24 -0.314144 1 V px
18 0.246518 1 V px 15 0.230521 1 V px
133 -0.190945 2 N s 30 -0.185572 1 V dxx
7 0.175805 1 V s 129 -0.162178 2 N s
Vector 25 Occ=0.000000D+00 E=-7.279469D-02
MO Center= 1.2D+00, -1.0D-03, 3.2D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.135365 1 V dxy 49 0.492941 1 V dxy
28 0.478145 1 V py 56 0.365342 1 V dxz
19 -0.302568 1 V py 31 -0.246490 1 V dxy
50 0.158788 1 V dxz 29 0.151990 1 V pz
81 -0.126338 1 V fxxy 16 0.121596 1 V py
Vector 26 Occ=0.000000D+00 E=-7.078963D-02
MO Center= 1.3D+00, -5.2D-03, -1.7D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.055934 1 V dxz 29 0.587001 1 V pz
50 0.436717 1 V dxz 55 -0.337177 1 V dxy
32 -0.232391 1 V dxz 28 -0.190507 1 V py
20 -0.189416 1 V pz 49 -0.139270 1 V dxy
82 -0.118978 1 V fxxz 31 0.074376 1 V dxy
Vector 27 Occ=0.000000D+00 E=-7.069043D-02
MO Center= -2.8D-01, 5.9D-03, -1.5D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.166591 1 V dyz 57 -0.416138 1 V dyy
59 0.416020 1 V dzz 52 0.343952 1 V dyz
34 -0.314196 1 V dyz 51 -0.123252 1 V dyy
53 0.122225 1 V dzz 35 -0.112372 1 V dzz
33 0.111798 1 V dyy 40 0.025176 1 V dyz
Vector 28 Occ=0.000000D+00 E=-6.922078D-02
MO Center= -2.8D-01, -6.0D-05, 1.0D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.836239 1 V dyz 57 0.642384 1 V dyy
59 -0.529655 1 V dzz 52 0.236647 1 V dyz
34 -0.214766 1 V dyz 51 0.182634 1 V dyy
35 0.153482 1 V dzz 53 -0.149247 1 V dzz
33 -0.147606 1 V dyy 8 -0.115101 1 V s
Vector 29 Occ=0.000000D+00 E=-6.469427D-02
MO Center= -1.9D+00, -3.1D-04, -2.3D-04, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.824721 1 V py 19 -1.176044 1 V py
28 -0.990863 1 V py 55 0.855897 1 V dxy
17 0.601665 1 V pz 20 -0.388276 1 V pz
25 0.365042 1 V py 29 -0.324491 1 V pz
49 0.316110 1 V dxy 56 0.278365 1 V dxz
Vector 30 Occ=0.000000D+00 E=-6.279331D-02
MO Center= -2.0D+00, 1.7D-03, -4.3D-03, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.694479 1 V pz 20 -1.086155 1 V pz
56 1.004031 1 V dxz 29 -0.945890 1 V pz
16 -0.548902 1 V py 26 0.441221 1 V pz
50 0.370020 1 V dxz 19 0.351205 1 V py
136 -0.339583 2 N pz 55 -0.328869 1 V dxy
Vector 31 Occ=0.000000D+00 E=-6.180027D-02
MO Center= 8.4D-01, -9.6D-04, 3.5D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.846701 1 V dxx 59 -0.613490 1 V dzz
57 -0.549418 1 V dyy 8 0.513887 1 V s
133 -0.297832 2 N s 27 0.268992 1 V px
48 0.257285 1 V dxx 24 0.214274 1 V px
129 -0.207125 2 N s 134 -0.199726 2 N px
Vector 32 Occ=0.000000D+00 E=-4.143005D-02
MO Center= 1.9D+00, 2.3D-04, -6.0D-04, r^2= 4.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 6.856485 1 V s 54 -2.182092 1 V dxx
7 -2.022663 1 V s 59 -1.688905 1 V dzz
57 -1.676767 1 V dyy 24 -0.807901 1 V px
27 0.792782 1 V px 51 -0.703584 1 V dyy
53 -0.688987 1 V dzz 48 -0.627701 1 V dxx
Vector 33 Occ=0.000000D+00 E=-3.113056D-02
MO Center= -3.4D+00, -7.7D-05, 2.8D-04, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 6.616907 1 V s 133 -2.339432 2 N s
57 -2.314203 1 V dyy 59 -2.314432 1 V dzz
24 2.236994 1 V px 54 -2.003777 1 V dxx
27 -1.429632 1 V px 4 1.294740 1 V s
53 -0.804552 1 V dzz 51 -0.794242 1 V dyy
Vector 34 Occ=0.000000D+00 E= 7.370545D-03
MO Center= 1.0D-01, -6.5D-05, 1.8D-05, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 23.161021 1 V py 19 -18.150254 1 V py
17 7.384148 1 V pz 20 -5.786650 1 V pz
25 -3.034650 1 V py 86 -1.926314 1 V fyyy
88 -1.926285 1 V fyzz 81 -1.874526 1 V fxxy
28 1.508625 1 V py 22 -1.146861 1 V py
Vector 35 Occ=0.000000D+00 E= 7.994900D-03
MO Center= 8.6D-02, -3.4D-05, 1.4D-04, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 23.664106 1 V pz 20 -18.553392 1 V pz
16 -7.544814 1 V py 19 5.915342 1 V py
26 -3.047079 1 V pz 87 -1.968722 1 V fyyz
89 -1.965675 1 V fzzz 82 -1.929919 1 V fxxz
29 1.510757 1 V pz 23 -1.171927 1 V pz
Vector 36 Occ=0.000000D+00 E= 3.416651D-02
MO Center= -2.6D-01, 2.8D-05, -8.6D-06, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.957708 1 V dyz 58 -1.403741 1 V dyz
34 -1.093504 1 V dyz 53 0.722159 1 V dzz
51 -0.712958 1 V dyy 40 -0.642282 1 V dyz
57 0.542431 1 V dyy 59 -0.486481 1 V dzz
33 0.410335 1 V dyy 35 -0.391428 1 V dzz
Vector 37 Occ=0.000000D+00 E= 3.519445D-02
MO Center= 1.3D-02, 8.9D-06, -1.8D-05, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 4.478272 1 V s 57 -2.618985 1 V dyy
7 1.892985 1 V s 54 -1.603962 1 V dxx
59 -1.485376 1 V dzz 52 1.181317 1 V dyz
53 -1.172162 1 V dzz 48 -1.159774 1 V dxx
33 -1.130815 1 V dyy 24 -0.938586 1 V px
Vector 38 Occ=0.000000D+00 E= 3.592627D-02
MO Center= 1.5D-01, 7.6D-05, -1.9D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.812775 1 V s 59 -2.159281 1 V dzz
48 -1.939703 1 V dxx 24 -1.772332 1 V px
133 1.418180 2 N s 57 -1.387955 1 V dyy
54 -1.106933 1 V dxx 35 -0.999229 1 V dzz
52 -0.766392 1 V dyz 7 0.737798 1 V s
Vector 39 Occ=0.000000D+00 E= 3.690823D-02
MO Center= -3.7D-01, -2.6D-05, -3.1D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 9.752222 1 V py 19 -7.773610 1 V py
17 3.164323 1 V pz 49 3.033966 1 V dxy
20 -2.522391 1 V pz 55 -1.304117 1 V dxy
31 -1.210479 1 V dxy 135 -0.992208 2 N py
50 0.984224 1 V dxz 81 -0.933483 1 V fxxy
Vector 40 Occ=0.000000D+00 E= 3.863815D-02
MO Center= -3.0D-01, 3.3D-04, -1.1D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 8.981498 1 V pz 20 -7.156557 1 V pz
50 3.168602 1 V dxz 16 -2.912833 1 V py
19 2.320898 1 V py 32 -1.274842 1 V dxz
56 -1.223913 1 V dxz 136 -1.195149 2 N pz
49 -1.027885 1 V dxy 38 -0.918001 1 V dxz
Vector 41 Occ=0.000000D+00 E= 3.949899D-02
MO Center= 1.4D-02, -3.8D-04, 1.2D-03, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 8.072556 1 V s 7 6.111042 1 V s
59 -3.805240 1 V dzz 54 -3.646667 1 V dxx
57 -3.533839 1 V dyy 133 -3.337341 2 N s
129 -2.938376 2 N s 51 -2.258995 1 V dyy
53 -1.873281 1 V dzz 18 1.467142 1 V px
Vector 42 Occ=0.000000D+00 E= 5.897659D-02
MO Center= 1.1D+00, 1.5D-05, -9.7D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.529886 1 V py 19 -3.031967 1 V py
135 -2.982664 2 N py 25 1.904064 1 V py
49 1.665575 1 V dxy 17 1.145959 1 V pz
55 1.082480 1 V dxy 20 -0.984366 1 V pz
136 -0.968668 2 N pz 26 0.618359 1 V pz
Vector 43 Occ=0.000000D+00 E= 6.200839D-02
MO Center= 9.8D-01, 1.5D-03, -4.6D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 6.762817 1 V s 7 5.065161 1 V s
54 -4.052022 1 V dxx 133 -3.546875 2 N s
4 3.301851 1 V s 134 3.274156 2 N px
57 -2.862248 1 V dyy 59 -2.862611 1 V dzz
51 -2.293428 1 V dyy 53 -2.297674 1 V dzz
Vector 44 Occ=0.000000D+00 E= 6.439885D-02
MO Center= 1.1D+00, -1.4D-03, 4.4D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.914396 2 N pz 17 -2.501238 1 V pz
20 2.211809 1 V pz 26 -1.921564 1 V pz
50 -1.438719 1 V dxz 56 -1.152990 1 V dxz
135 -0.946681 2 N py 16 0.812981 1 V py
19 -0.718845 1 V py 25 0.624201 1 V py
Vector 45 Occ=0.000000D+00 E= 9.679399D-02
MO Center= 1.7D-01, 3.2D-05, -9.2D-05, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 9.201775 2 N s 7 -6.572777 1 V s
24 -4.055372 1 V px 8 -3.171269 1 V s
129 -2.474256 2 N s 57 2.206488 1 V dyy
59 2.207498 1 V dzz 4 -1.734753 1 V s
18 -1.270835 1 V px 134 -1.230405 2 N px
Vector 46 Occ=0.000000D+00 E= 1.788286D-01
MO Center= -2.7D-01, -9.7D-07, 2.1D-06, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.123848 1 V fxyz 83 -1.127741 1 V fxyy
85 1.128015 1 V fxzz 74 -0.071836 1 V fxyz
34 0.059150 1 V dyz 147 0.056513 2 N dyz
52 -0.055605 1 V dyz 40 0.052174 1 V dyz
64 0.047469 1 V fxyz 116 -0.037314 1 V gyyyz
Vector 47 Occ=0.000000D+00 E= 1.805592D-01
MO Center= -2.6D-01, -1.9D-05, 5.9D-05, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.255215 1 V fxyz 83 1.605242 1 V fxyy
85 -1.517814 1 V fxzz 7 -0.218465 1 V s
129 0.143676 2 N s 8 -0.119442 1 V s
53 0.094748 1 V dzz 57 0.074425 1 V dyy
54 0.065106 1 V dxx 33 0.064073 1 V dyy
Vector 48 Occ=0.000000D+00 E= 2.054666D-01
MO Center= -2.9D-01, 1.3D-05, -4.6D-05, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 1.939612 1 V fyyz 88 -1.414928 1 V fyzz
89 -0.644197 1 V fzzz 86 0.476774 1 V fyyy
16 -0.062776 1 V py 19 0.055436 1 V py
77 -0.052764 1 V fyyz 78 0.037932 1 V fyzz
67 0.028750 1 V fyyz
Vector 49 Occ=0.000000D+00 E= 2.066135D-01
MO Center= -2.9D-01, 1.5D-06, 3.6D-07, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.553271 1 V pz 20 -2.143624 1 V pz
88 2.009018 1 V fyzz 87 1.193231 1 V fyyz
16 -0.826820 1 V py 19 0.694079 1 V py
89 -0.696956 1 V fzzz 86 -0.572705 1 V fyyy
82 -0.193181 1 V fxxz 23 -0.126169 1 V pz
Vector 50 Occ=0.000000D+00 E= 2.304737D-01
MO Center= -9.4D-01, 3.6D-05, 4.9D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 22.308581 1 V s 8 10.129027 1 V s
51 -8.548346 1 V dyy 53 -8.557570 1 V dzz
48 -6.467978 1 V dxx 129 -6.163426 2 N s
54 -5.980475 1 V dxx 57 -6.001278 1 V dyy
59 -5.997567 1 V dzz 4 5.109863 1 V s
Vector 51 Occ=0.000000D+00 E= 2.344850D-01
MO Center= -3.4D-01, -1.8D-04, -5.3D-05, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 86.246037 1 V py 19 -71.944023 1 V py
17 28.220431 1 V pz 20 -23.540800 1 V pz
81 -7.978634 1 V fxxy 86 -7.705538 1 V fyyy
88 -7.707636 1 V fyzz 22 -4.311763 1 V py
25 -3.747243 1 V py 13 3.017321 1 V py
Vector 52 Occ=0.000000D+00 E= 2.352401D-01
MO Center= -3.3D-01, 1.4D-04, -4.1D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 86.399289 1 V pz 20 -72.055375 1 V pz
16 -28.271473 1 V py 19 23.577769 1 V py
82 -7.949218 1 V fxxz 87 -7.774644 1 V fyyz
89 -7.716363 1 V fzzz 23 -4.319849 1 V pz
26 -3.731156 1 V pz 14 3.027559 1 V pz
Vector 53 Occ=0.000000D+00 E= 2.608764D-01
MO Center= 4.3D-01, -3.6D-06, 1.1D-05, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 8.698126 2 N s 129 -5.897591 2 N s
4 -5.013533 1 V s 85 -3.900360 1 V fxzz
83 -3.872400 1 V fxyy 134 -3.761610 2 N px
15 2.486061 1 V px 5 2.303124 1 V s
36 2.209402 1 V dxx 24 -1.803383 1 V px
Vector 54 Occ=0.000000D+00 E= 3.126426D-01
MO Center= -2.4D-01, 8.8D-06, -2.6D-05, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.037767 1 V py 19 -11.182106 1 V py
17 4.536184 1 V pz 20 -3.613403 1 V pz
49 3.012353 1 V dxy 81 2.830900 1 V fxxy
86 -1.843255 1 V fyyy 88 -1.837857 1 V fyzz
135 -1.730569 2 N py 131 -1.068482 2 N py
Vector 55 Occ=0.000000D+00 E= 3.138442D-01
MO Center= -2.6D-01, 3.3D-05, -1.0D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 12.818847 1 V pz 20 -10.171490 1 V pz
16 -4.144707 1 V py 19 3.288747 1 V py
50 3.018181 1 V dxz 82 2.953457 1 V fxxz
87 -1.734321 1 V fyyz 89 -1.720860 1 V fzzz
136 -1.697965 2 N pz 132 -1.095101 2 N pz
Vector 56 Occ=0.000000D+00 E= 3.334308D-01
MO Center= -8.9D-01, -1.7D-06, 6.3D-06, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 9.588587 2 N s 4 -7.612706 1 V s
5 3.679528 1 V s 48 -3.046097 1 V dxx
24 -2.956345 1 V px 18 -2.760050 1 V px
35 -2.349454 1 V dzz 33 -2.325576 1 V dyy
80 -2.178680 1 V fxxx 36 2.035786 1 V dxx
Vector 57 Occ=0.000000D+00 E= 3.909547D-01
MO Center= -2.8D-01, 8.5D-06, -2.2D-05, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 5.898160 1 V dyz 34 4.590010 1 V dyz
116 -2.499939 1 V gyyyz 118 -2.498940 1 V gyzzz
109 -2.421995 1 V gxxyz 39 -2.167997 1 V dyy
41 2.168737 1 V dzz 52 -2.120033 1 V dyz
33 -1.687082 1 V dyy 35 1.687816 1 V dzz
Vector 58 Occ=0.000000D+00 E= 3.919466D-01
MO Center= -2.8D-01, 2.2D-06, -8.5D-06, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.331682 1 V dyz 34 3.370567 1 V dyz
41 -2.957429 1 V dzz 39 2.933895 1 V dyy
33 2.291551 1 V dyy 35 -2.292613 1 V dzz
116 -1.834658 1 V gyyyz 118 -1.832821 1 V gyzzz
109 -1.778844 1 V gxxyz 52 -1.559475 1 V dyz
Vector 59 Occ=0.000000D+00 E= 4.104521D-01
MO Center= -2.2D-01, 4.5D-06, -1.3D-05, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 7.647029 1 V dxy 16 -6.627914 1 V py
31 6.088625 1 V dxy 19 5.854273 1 V py
106 -3.138761 1 V gxxxy 111 -3.153093 1 V gxyyy
113 -3.153969 1 V gxyzz 38 2.488861 1 V dxz
49 -2.393564 1 V dxy 17 -2.157794 1 V pz
Vector 60 Occ=0.000000D+00 E= 4.137510D-01
MO Center= -2.1D-01, -7.1D-06, 2.1D-05, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 7.683039 1 V dxz 17 -6.574551 1 V pz
32 6.122972 1 V dxz 20 5.844073 1 V pz
112 -3.164442 1 V gxyyz 114 -3.168918 1 V gxzzz
107 -3.146911 1 V gxxxz 37 -2.500711 1 V dxy
50 -2.366169 1 V dxz 16 2.139180 1 V py
Vector 61 Occ=0.000000D+00 E= 5.071013D-01
MO Center= 1.3D+00, -3.9D-06, 1.2D-05, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 10.411654 1 V s 5 -5.988234 1 V s
7 5.351287 1 V s 133 -5.273212 2 N s
80 4.581649 1 V fxxx 51 -4.152156 1 V dyy
53 -4.172492 1 V dzz 48 -3.616859 1 V dxx
15 -3.504772 1 V px 85 2.902056 1 V fxzz
Vector 62 Occ=0.000000D+00 E= 5.707522D-01
MO Center= 1.2D+00, 5.4D-06, -1.7D-05, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 8.128650 2 N s 133 -6.747286 2 N s
125 -3.538663 2 N s 18 3.146240 1 V px
83 -2.160116 1 V fxyy 85 -2.164657 1 V fxzz
143 -1.890271 2 N dxx 24 1.833139 1 V px
36 1.773742 1 V dxx 146 -1.728675 2 N dyy
Vector 63 Occ=0.000000D+00 E= 6.084921D-01
MO Center= -1.1D+00, 1.0D-05, 9.4D-07, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.738927 1 V s 4 15.228984 1 V s
48 -13.079544 1 V dxx 51 -12.540960 1 V dyy
53 -12.546102 1 V dzz 5 -8.394349 1 V s
8 6.762584 1 V s 18 4.924595 1 V px
129 -4.431355 2 N s 57 -4.404933 1 V dyy
Vector 64 Occ=0.000000D+00 E= 6.332454D-01
MO Center= 4.1D-01, -7.9D-06, -5.3D-06, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 66.993256 1 V py 19 -49.019256 1 V py
17 21.680968 1 V pz 20 -15.863746 1 V pz
86 -10.219200 1 V fyyy 88 -10.219417 1 V fyzz
81 -9.806006 1 V fxxy 13 3.896691 1 V py
22 -3.750750 1 V py 87 -3.307205 1 V fyyz
Vector 65 Occ=0.000000D+00 E= 6.374192D-01
MO Center= 2.1D-01, 5.3D-05, -1.6D-04, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 72.186220 1 V pz 20 -52.986856 1 V pz
16 -23.395357 1 V py 19 17.173233 1 V py
87 -10.923650 1 V fyyz 89 -10.926166 1 V fzzz
82 -10.629824 1 V fxxz 14 4.146274 1 V pz
23 -4.032438 1 V pz 86 3.539899 1 V fyyy
Vector 66 Occ=0.000000D+00 E= 6.828645D-01
MO Center= 8.3D-01, -7.7D-07, 1.8D-06, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 48.789484 1 V py 19 -37.089765 1 V py
17 15.899389 1 V pz 20 -12.086521 1 V pz
81 -7.665373 1 V fxxy 86 -6.740843 1 V fyyy
88 -6.741617 1 V fyzz 22 -2.658582 1 V py
82 -2.497757 1 V fxxz 13 2.393084 1 V py
Vector 67 Occ=0.000000D+00 E= 6.951917D-01
MO Center= 1.0D+00, 7.0D-05, -2.1D-04, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 40.728757 1 V pz 20 -31.169040 1 V pz
16 -13.251447 1 V py 19 10.141254 1 V py
82 -6.425446 1 V fxxz 87 -5.528338 1 V fyyz
89 -5.531447 1 V fzzz 23 -2.207197 1 V pz
132 2.171112 2 N pz 81 2.090738 1 V fxxy
Vector 68 Occ=0.000000D+00 E= 7.269694D-01
MO Center= 6.5D-01, -8.5D-05, 2.6D-04, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 -10.526138 2 N s 4 9.905774 1 V s
7 5.578539 1 V s 83 5.501311 1 V fxyy
85 5.495354 1 V fxzz 5 -4.496898 1 V s
80 4.508063 1 V fxxx 15 -4.175753 1 V px
51 -3.907103 1 V dyy 53 -3.907451 1 V dzz
Vector 69 Occ=0.000000D+00 E= 9.044727D-01
MO Center= 9.4D-01, -1.8D-05, 5.5D-05, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.507605 1 V fxyz 109 -1.509101 1 V gxxyz
147 -1.276565 2 N dyz 40 0.855621 1 V dyz
74 -0.830004 1 V fxyz 34 0.728555 1 V dyz
83 -0.549368 1 V fxyy 85 0.549404 1 V fxzz
108 0.549943 1 V gxxyy 110 -0.549968 1 V gxxzz
Vector 70 Occ=0.000000D+00 E= 9.076366D-01
MO Center= 9.4D-01, -3.5D-05, 1.1D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.100051 1 V fxyz 109 -1.096976 1 V gxxyz
147 -0.928669 2 N dyz 83 0.801904 1 V fxyy
108 -0.779654 1 V gxxyy 110 0.725579 1 V gxxzz
85 -0.707478 1 V fxzz 148 0.648370 2 N dzz
146 -0.625856 2 N dyy 40 0.610391 1 V dyz
Vector 71 Occ=0.000000D+00 E= 1.033229D+00
MO Center= 3.1D-01, 1.8D-05, -5.4D-05, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.712078 1 V dxy 31 3.631793 1 V dxy
16 3.369337 1 V py 111 -2.080953 1 V gxyyy
113 -2.073143 1 V gxyzz 86 -1.767100 1 V fyyy
88 -1.773745 1 V fyzz 71 -1.712385 1 V fxxy
131 -1.541126 2 N py 144 1.289520 2 N dxy
Vector 72 Occ=0.000000D+00 E= 1.041701D+00
MO Center= 3.0D-01, -1.3D-06, 3.8D-06, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 3.573752 1 V dxz 32 3.493408 1 V dxz
17 3.024166 1 V pz 112 -2.016389 1 V gxyyz
114 -2.008154 1 V gxzzz 72 -1.710943 1 V fxxz
89 -1.700620 1 V fzzz 87 -1.692119 1 V fyyz
132 -1.551414 2 N pz 145 1.290334 2 N dxz
Vector 73 Occ=0.000000D+00 E= 1.054696D+00
MO Center= -3.3D-01, 3.5D-05, -1.1D-04, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 17.910926 1 V s 133 -14.638604 2 N s
129 -13.486007 2 N s 5 -7.752325 1 V s
18 7.506914 1 V px 30 4.813991 1 V dxx
51 -4.697018 1 V dyy 53 -4.705178 1 V dzz
80 4.335863 1 V fxxx 6 -4.095500 1 V s
Vector 74 Occ=0.000000D+00 E= 1.138940D+00
MO Center= -4.3D-01, -5.1D-05, 1.6D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.378440 1 V fxyz 109 -2.201762 1 V gxxyz
34 1.687110 1 V dyz 40 1.680858 1 V dyz
84 -1.379461 1 V fxyz 73 -1.196248 1 V fxyy
75 1.196243 1 V fxzz 116 -0.940644 1 V gyyyz
118 -0.935593 1 V gyzzz 108 0.779343 1 V gxxyy
Vector 75 Occ=0.000000D+00 E= 1.139094D+00
MO Center= -4.3D-01, -5.9D-05, 1.8D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 2.390204 1 V fxyz 73 1.687084 1 V fxyy
75 -1.688350 1 V fxzz 109 -1.566413 1 V gxxyz
34 1.197743 1 V dyz 40 1.193513 1 V dyz
108 -1.110790 1 V gxxyy 110 1.100811 1 V gxxzz
84 -0.975117 1 V fxyz 35 -0.873576 1 V dzz
Vector 76 Occ=0.000000D+00 E= 1.145640D+00
MO Center= -3.1D-01, 8.7D-05, -2.7D-04, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.165497 1 V fyyz 78 -1.587739 1 V fyzz
87 -1.046319 1 V fyyz 88 0.755213 1 V fyzz
79 -0.724664 1 V fzzz 76 0.520510 1 V fyyy
89 0.346223 1 V fzzz 112 -0.301834 1 V gxyyz
86 -0.260587 1 V fyyy 111 -0.174940 1 V gxyyy
Vector 77 Occ=0.000000D+00 E= 1.145896D+00
MO Center= -3.1D-01, 9.0D-05, -2.8D-04, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.170944 1 V fyzz 77 1.571510 1 V fyyz
88 -1.037331 1 V fyzz 87 -0.787852 1 V fyyz
76 -0.719460 1 V fyyy 79 -0.536910 1 V fzzz
86 0.356614 1 V fyyy 112 -0.260967 1 V gxyyz
113 -0.243390 1 V gxyzz 89 0.228967 1 V fzzz
Vector 78 Occ=0.000000D+00 E= 1.172776D+00
MO Center= -5.6D-01, 8.8D-06, -2.9D-05, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 9.229519 1 V dxy 37 9.173599 1 V dxy
106 -6.751418 1 V gxxxy 16 -6.520842 1 V py
111 -5.971085 1 V gxyyy 113 -5.974735 1 V gxyzz
19 5.148941 1 V py 32 3.001170 1 V dxz
38 2.982992 1 V dxz 43 2.611720 1 V dxy
Vector 79 Occ=0.000000D+00 E= 1.174369D+00
MO Center= -5.5D-01, -3.9D-06, 1.6D-05, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 9.289360 1 V dxz 38 9.233508 1 V dxz
107 -6.752494 1 V gxxxz 17 -6.543118 1 V pz
112 -6.013359 1 V gxyyz 114 -6.022709 1 V gxzzz
20 5.263697 1 V pz 31 -3.020618 1 V dxy
37 -3.002452 1 V dxy 44 2.628211 1 V dxz
Vector 80 Occ=0.000000D+00 E= 1.181739D+00
MO Center= -1.7D-01, -3.9D-05, 1.2D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 7.482081 1 V dyz 40 7.307761 1 V dyz
116 -5.212814 1 V gyyyz 118 -5.221132 1 V gyzzz
109 -5.104306 1 V gxxyz 33 -2.746447 1 V dyy
35 2.746447 1 V dzz 39 -2.682537 1 V dyy
41 2.682374 1 V dzz 46 2.073449 1 V dyz
Vector 81 Occ=0.000000D+00 E= 1.182387D+00
MO Center= -1.7D-01, -4.5D-05, 1.4D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 5.495313 1 V dyz 40 5.368702 1 V dyz
118 -3.845867 1 V gyzzz 116 -3.816143 1 V gyyyz
33 3.736759 1 V dyy 35 -3.748598 1 V dzz
109 -3.748146 1 V gxxyz 41 -3.686936 1 V dzz
39 3.625950 1 V dyy 115 -2.608464 1 V gyyyy
Vector 82 Occ=0.000000D+00 E= 1.211969D+00
MO Center= -6.8D-03, 2.2D-05, -6.6D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 11.880271 1 V s 5 -5.446020 1 V s
129 -5.333601 2 N s 30 5.210630 1 V dxx
36 4.420809 1 V dxx 51 -4.276970 1 V dyy
53 -4.271373 1 V dzz 133 -4.233609 2 N s
41 -4.036039 1 V dzz 39 -4.014206 1 V dyy
Vector 83 Occ=0.000000D+00 E= 1.379694D+00
MO Center= -2.5D-01, 2.8D-06, -8.6D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 5.238700 1 V gxyyz 113 -3.835034 1 V gxyzz
114 -1.754697 1 V gxzzz 111 1.252419 1 V gxyyy
97 -0.412492 1 V gxyyz 98 0.299003 1 V gxyzz
99 0.137107 1 V gxzzz 77 0.109055 1 V fyyz
96 -0.100811 1 V gxyyy 78 -0.084003 1 V fyzz
Vector 84 Occ=0.000000D+00 E= 1.380110D+00
MO Center= -2.5D-01, 2.3D-06, -7.1D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 5.246170 1 V gxyzz 112 3.811209 1 V gxyyz
111 -1.747057 1 V gxyyy 114 -1.276111 1 V gxzzz
98 -0.412436 1 V gxyzz 97 -0.297982 1 V gxyyz
96 0.136747 1 V gxyyy 78 0.116550 1 V fyzz
99 0.101528 1 V gxzzz 87 -0.086811 1 V fyyz
Vector 85 Occ=0.000000D+00 E= 1.395892D+00
MO Center= -2.8D-01, -9.3D-06, 2.9D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.357797 1 V gyyzz 116 0.982224 1 V gyyyz
118 -0.955872 1 V gyzzz 115 -0.729598 1 V gyyyy
119 -0.720173 1 V gzzzz 102 -0.338325 1 V gyyzz
103 0.079303 1 V gyzzz 101 -0.072430 1 V gyyyz
104 0.059396 1 V gzzzz 100 0.056949 1 V gyyyy
Vector 86 Occ=0.000000D+00 E= 1.396019D+00
MO Center= -2.8D-01, -8.6D-06, 2.6D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 2.914987 1 V gyyyz 118 -2.892181 1 V gyzzz
117 -1.432676 1 V gyyzz 115 0.260688 1 V gyyyy
119 0.244685 1 V gzzzz 103 0.230270 1 V gyzzz
101 -0.224277 1 V gyyyz 4 0.182785 1 V s
7 0.141530 1 V s 102 0.132941 1 V gyyzz
Vector 87 Occ=0.000000D+00 E= 1.425288D+00
MO Center= -3.0D-01, -2.3D-05, 7.2D-05, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 21.345378 1 V s 7 18.009241 1 V s
48 -14.706075 1 V dxx 51 -14.362128 1 V dyy
53 -14.366428 1 V dzz 39 -11.159791 1 V dyy
41 -11.133818 1 V dzz 6 -10.656893 1 V s
36 -10.150729 1 V dxx 5 -8.224218 1 V s
Vector 88 Occ=0.000000D+00 E= 1.449320D+00
MO Center= 7.0D-02, -1.8D-07, 5.7D-07, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.261444 1 V gxyyy 113 3.238773 1 V gxyzz
19 2.991780 1 V py 31 -1.743538 1 V dxy
37 -1.750430 1 V dxy 16 -1.615908 1 V py
81 -1.394800 1 V fxxy 71 1.229638 1 V fxxy
144 1.137475 2 N dxy 112 1.084715 1 V gxyyz
Vector 89 Occ=0.000000D+00 E= 1.452192D+00
MO Center= 7.5D-02, -4.8D-06, 1.5D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.231919 1 V gxyyz 114 3.214360 1 V gxzzz
20 2.967999 1 V pz 17 -1.697165 1 V pz
32 -1.681289 1 V dxz 38 -1.688334 1 V dxz
82 -1.331775 1 V fxxz 72 1.242245 1 V fxxz
145 1.143634 2 N dxz 111 -1.055034 1 V gxyyy
Vector 90 Occ=0.000000D+00 E= 1.459370D+00
MO Center= -6.2D-01, 9.0D-06, -2.8D-05, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 11.523704 1 V px 80 -9.486782 1 V fxxx
83 -8.327380 1 V fxyy 85 -8.324709 1 V fxzz
15 6.459201 1 V px 12 5.158669 1 V px
36 -4.892452 1 V dxx 7 4.567874 1 V s
4 4.269534 1 V s 73 -4.268963 1 V fxyy
Vector 91 Occ=0.000000D+00 E= 1.540808D+00
MO Center= -2.8D-01, 1.9D-05, -4.1D-05, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 16.174180 1 V pz 82 -9.349309 1 V fxxz
87 -9.224560 1 V fyyz 89 -9.226582 1 V fzzz
19 -7.600178 1 V py 14 5.459222 1 V pz
72 -4.508440 1 V fxxz 77 -4.380088 1 V fyyz
79 -4.376846 1 V fzzz 81 4.393654 1 V fxxy
Vector 92 Occ=0.000000D+00 E= 1.540838D+00
MO Center= -2.8D-01, -4.4D-06, -4.3D-06, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 16.154811 1 V py 81 -9.344863 1 V fxxy
86 -9.214764 1 V fyyy 88 -9.214763 1 V fyzz
20 7.595167 1 V pz 13 5.455513 1 V py
71 -4.517778 1 V fxxy 76 -4.375227 1 V fyyy
78 -4.374904 1 V fyzz 82 -4.393023 1 V fxxz
Vector 93 Occ=0.000000D+00 E= 1.572278D+00
MO Center= 4.3D-02, 1.2D-06, -3.6D-06, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.641594 1 V gxxyz 108 -2.058645 1 V gxxyy
110 2.058591 1 V gxxzz 116 -1.269521 1 V gyyyz
118 -1.260274 1 V gyzzz 147 -1.023469 2 N dyz
40 0.619359 1 V dyz 74 0.612273 1 V fxyz
34 0.557680 1 V dyz 84 0.502308 1 V fxyz
Vector 94 Occ=0.000000D+00 E= 1.572967D+00
MO Center= 4.6D-02, 3.7D-06, -1.1D-05, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.113497 1 V gxxyz 108 2.844979 1 V gxxyy
110 -2.791482 1 V gxxzz 116 -0.941125 1 V gyyyz
118 -0.906919 1 V gyzzz 147 -0.748927 2 N dyz
115 -0.649577 1 V gyyyy 119 0.616557 1 V gzzzz
146 -0.522168 2 N dyy 148 0.504041 2 N dzz
Vector 95 Occ=0.000000D+00 E= 1.723934D+00
MO Center= 4.4D-01, -2.0D-06, 6.3D-06, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 11.493026 1 V px 133 -9.671232 2 N s
36 9.377088 1 V dxx 30 8.521633 1 V dxx
4 6.859763 1 V s 83 -6.330097 1 V fxyy
85 -6.330293 1 V fxzz 5 -4.870409 1 V s
12 4.542663 1 V px 15 4.364838 1 V px
Vector 96 Occ=0.000000D+00 E= 1.879976D+00
MO Center= 7.9D-01, -5.8D-06, 1.8D-05, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 21.366613 2 N s 133 19.352173 2 N s
4 -19.002960 1 V s 30 -13.248635 1 V dxx
18 -10.794996 1 V px 36 -10.242439 1 V dxx
130 -8.619691 2 N px 6 6.657573 1 V s
5 5.931802 1 V s 12 -5.688335 1 V px
Vector 97 Occ=0.000000D+00 E= 1.953389D+00
MO Center= 4.8D-01, 8.4D-07, -8.4D-07, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 11.559328 1 V py 16 -9.235106 1 V py
20 3.767650 1 V pz 106 3.770809 1 V gxxxy
37 3.212120 1 V dxy 111 -3.054018 1 V gxyyy
113 -3.051608 1 V gxyzz 17 -3.010081 1 V pz
31 2.879196 1 V dxy 144 2.870835 2 N dxy
Vector 98 Occ=0.000000D+00 E= 1.954296D+00
MO Center= 1.4D+00, 2.4D-04, -7.5D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 11.036649 2 N s 143 -4.363260 2 N dxx
125 -4.275887 2 N s 4 -3.974106 1 V s
105 3.895282 1 V gxxxx 133 -3.907510 2 N s
5 3.154864 1 V s 146 -3.019397 2 N dyy
148 -3.018502 2 N dzz 36 -2.887861 1 V dxx
Vector 99 Occ=0.000000D+00 E= 1.957279D+00
MO Center= 4.8D-01, -2.3D-04, 7.0D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 11.482049 1 V pz 17 -9.178235 1 V pz
107 3.787334 1 V gxxxz 19 -3.742500 1 V py
38 3.186066 1 V dxz 112 -3.035921 1 V gxyyz
114 -3.032425 1 V gxzzz 16 2.991597 1 V py
145 2.875221 2 N dxz 32 2.852815 1 V dxz
Vector 100 Occ=0.000000D+00 E= 2.497182D+00
MO Center= 1.5D-01, -4.2D-07, 1.2D-06, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 32.764519 2 N s 133 27.377881 2 N s
30 -22.645003 1 V dxx 18 -22.239256 1 V px
36 -21.534661 1 V dxx 4 -16.046390 1 V s
12 -10.749242 1 V px 130 -9.646052 2 N px
48 -9.474372 1 V dxx 15 -8.524073 1 V px
Vector 101 Occ=0.000000D+00 E= 2.709495D+00
MO Center= -3.4D-01, 1.4D-06, -4.1D-06, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 38.565024 1 V s 5 -24.442729 1 V s
51 -18.317382 1 V dyy 53 -18.316360 1 V dzz
48 -16.742862 1 V dxx 7 16.356547 1 V s
39 -12.477046 1 V dyy 41 -12.483087 1 V dzz
36 -9.294059 1 V dxx 6 -8.354617 1 V s
Vector 102 Occ=0.000000D+00 E= 3.210438D+00
MO Center= -3.1D-01, -1.2D-07, 2.5D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 -4.563579 1 V gxxxy 37 4.408373 1 V dxy
31 4.291713 1 V dxy 111 -4.177003 1 V gxyyy
113 -4.177404 1 V gxyzz 107 -1.484405 1 V gxxxz
38 1.433932 1 V dxz 32 1.395988 1 V dxz
112 -1.358293 1 V gxyyz 114 -1.358844 1 V gxzzz
Vector 103 Occ=0.000000D+00 E= 3.211122D+00
MO Center= -3.1D-01, -3.3D-05, 1.0D-04, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -4.572977 1 V gxxxz 38 4.413220 1 V dxz
32 4.295166 1 V dxz 112 -4.177340 1 V gxyyz
114 -4.178468 1 V gxzzz 106 1.487468 1 V gxxxy
37 -1.435492 1 V dxy 31 -1.397091 1 V dxy
111 1.358652 1 V gxyyy 113 1.360214 1 V gxyzz
Vector 104 Occ=0.000000D+00 E= 3.224622D+00
MO Center= -1.9D-01, 3.7D-05, -1.1D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 6.693657 1 V s 129 -6.088439 2 N s
30 4.200972 1 V dxx 41 -3.754288 1 V dzz
117 3.760848 1 V gyyzz 36 3.564366 1 V dxx
105 -3.509869 1 V gxxxx 39 -3.315470 1 V dyy
5 -3.227704 1 V s 18 2.768308 1 V px
Vector 105 Occ=0.000000D+00 E= 3.235609D+00
MO Center= -2.8D-01, 2.4D-06, -5.5D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.538451 1 V dyz 34 3.456203 1 V dyz
109 -3.452618 1 V gxxyz 116 -3.404344 1 V gyyyz
118 -3.404244 1 V gyzzz 39 -1.484251 1 V dyy
33 -1.441872 1 V dyy 41 1.433134 1 V dzz
108 1.421041 1 V gxxyy 110 -1.425585 1 V gxxzz
Vector 106 Occ=0.000000D+00 E= 3.235629D+00
MO Center= -2.8D-01, -9.3D-07, 1.1D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 2.900981 1 V dyz 34 2.833210 1 V dyz
109 -2.830545 1 V gxxyz 116 -2.790566 1 V gyyyz
118 -2.790291 1 V gyzzz 39 2.186333 1 V dyy
33 2.003355 1 V dyy 115 -1.920185 1 V gyyyy
110 1.752267 1 V gxxzz 108 -1.675355 1 V gxxyy
Vector 107 Occ=0.000000D+00 E= 3.424249D+00
MO Center= -2.7D-01, 2.8D-05, -8.6D-05, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 27.364306 1 V pz 20 -10.778436 1 V pz
16 -8.949591 1 V py 14 7.094717 1 V pz
72 -7.043831 1 V fxxz 77 -6.919138 1 V fyyz
79 -6.918588 1 V fzzz 82 -6.571240 1 V fxxz
87 -6.488926 1 V fyyz 89 -6.489044 1 V fzzz
Vector 108 Occ=0.000000D+00 E= 3.425743D+00
MO Center= -2.6D-01, -1.3D-06, 4.2D-06, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 27.367456 1 V py 19 -10.797216 1 V py
17 8.950938 1 V pz 13 7.090500 1 V py
71 -7.042565 1 V fxxy 76 -6.914866 1 V fyyy
78 -6.914358 1 V fyzz 81 -6.566230 1 V fxxy
86 -6.481710 1 V fyyy 88 -6.481837 1 V fyzz
Vector 109 Occ=0.000000D+00 E= 3.431350D+00
MO Center= -3.1D-01, -3.1D-05, 9.4D-05, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 8.989134 1 V px 70 -8.128488 1 V fxxx
73 -7.524631 1 V fxyy 75 -7.525090 1 V fxzz
12 7.366195 1 V px 15 6.571987 1 V px
83 -5.690419 1 V fxyy 85 -5.691027 1 V fxzz
80 -5.254953 1 V fxxx 21 3.669670 1 V px
Vector 110 Occ=0.000000D+00 E= 3.761486D+00
MO Center= 1.2D+00, 2.1D-08, -5.7D-08, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.969065 1 V gxxxy 16 1.817276 1 V py
127 -1.678454 2 N py 123 1.219929 2 N py
37 -0.928763 1 V dxy 31 -0.800039 1 V dxy
131 0.771664 2 N py 86 -0.763256 1 V fyyy
88 -0.763400 1 V fyzz 81 -0.700291 1 V fxxy
Vector 111 Occ=0.000000D+00 E= 3.785717D+00
MO Center= 1.2D+00, -2.3D-06, 7.2D-06, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.934219 1 V gxxxz 17 1.765392 1 V pz
128 -1.670215 2 N pz 124 1.222317 2 N pz
38 -0.912968 1 V dxz 32 -0.784497 1 V dxz
132 0.770124 2 N pz 87 -0.740628 1 V fyyz
89 -0.740912 1 V fzzz 82 -0.678706 1 V fxxz
Vector 112 Occ=0.000000D+00 E= 4.517731D+00
MO Center= 2.4D-01, 3.0D-06, -9.3D-06, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 4.180583 1 V s 5 -3.622635 1 V s
93 2.283089 1 V gxxyy 95 2.253473 1 V gxxzz
129 1.754506 2 N s 126 1.527513 2 N px
105 1.382015 1 V gxxxx 51 -1.374328 1 V dyy
53 -1.373906 1 V dzz 6 1.277943 1 V s
Vector 113 Occ=0.000000D+00 E= 4.611241D+00
MO Center= 1.3D+00, -2.2D-06, 6.9D-06, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.582081 2 N dyz 147 -0.882275 2 N dyz
94 0.702348 1 V gxxyz 140 -0.576779 2 N dyy
142 0.576795 2 N dzz 84 0.363671 1 V fxyz
40 0.339308 1 V dyz 146 0.321657 2 N dyy
148 -0.321654 2 N dzz 34 0.296585 1 V dyz
Vector 114 Occ=0.000000D+00 E= 4.619228D+00
MO Center= 1.3D+00, -2.9D-06, 8.8D-06, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.143954 1 V s 141 -1.145252 2 N dyz
4 -0.991509 1 V s 140 -0.807939 2 N dyy
142 0.762739 2 N dzz 147 0.638892 2 N dyz
6 -0.539298 1 V s 94 -0.529054 1 V gxxyz
48 0.495851 1 V dxx 148 -0.440635 2 N dzz
Vector 115 Occ=0.000000D+00 E= 4.638532D+00
MO Center= -2.8D-01, 2.4D-06, -7.4D-06, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.434398 1 V fxyz 63 1.663948 1 V fxyy
65 -1.663272 1 V fxzz 74 -1.107519 1 V fxyz
75 0.769653 1 V fxzz 73 -0.744043 1 V fxyy
84 0.397849 1 V fxyz 83 0.295000 1 V fxyy
85 -0.248806 1 V fxzz 94 -0.207020 1 V gxxyz
Vector 116 Occ=0.000000D+00 E= 4.638657D+00
MO Center= -2.9D-01, 2.2D-06, -6.7D-06, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.334357 1 V fxyz 74 -1.519662 1 V fxyz
63 -1.219792 1 V fxyy 65 1.219793 1 V fxzz
73 0.555903 1 V fxyy 75 -0.555954 1 V fxzz
84 0.533453 1 V fxyz 94 -0.305144 1 V gxxyz
83 -0.195214 1 V fxyy 85 0.195117 1 V fxzz
Vector 117 Occ=0.000000D+00 E= 4.672128D+00
MO Center= -2.9D-01, -5.2D-07, 1.6D-06, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.049513 1 V fyyz 68 -1.497677 1 V fyzz
77 -0.924493 1 V fyyz 69 -0.684335 1 V fzzz
78 0.677487 1 V fyzz 66 0.495579 1 V fyyy
87 0.334966 1 V fyyz 79 0.309354 1 V fzzz
88 -0.243371 1 V fyzz 76 -0.222114 1 V fyyy
Vector 118 Occ=0.000000D+00 E= 4.672152D+00
MO Center= -2.9D-01, -5.2D-07, 1.6D-06, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.051894 1 V fyzz 67 1.490113 1 V fyyz
78 -0.926789 1 V fyzz 66 -0.681900 1 V fyyy
77 -0.670481 1 V fyyz 69 -0.503104 1 V fzzz
88 0.334646 1 V fyzz 76 0.307102 1 V fyyy
87 0.244638 1 V fyyz 79 0.229152 1 V fzzz
Vector 119 Occ=0.000000D+00 E= 4.719871D+00
MO Center= 6.8D-01, -8.1D-07, 2.5D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 3.655383 1 V py 16 -2.137919 1 V py
144 1.580400 2 N dxy 138 -1.484593 2 N dxy
61 -1.395557 1 V fxxy 31 1.260109 1 V dxy
20 1.191864 1 V pz 96 -1.129684 1 V gxyyy
98 -1.133111 1 V gxyzz 37 1.078100 1 V dxy
Vector 120 Occ=0.000000D+00 E= 4.730796D+00
MO Center= 5.2D-01, -3.7D-06, 1.1D-05, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 3.709020 1 V pz 17 -2.290937 1 V pz
62 -1.568854 1 V fxxz 145 1.525370 2 N dxz
139 -1.361958 2 N dxz 19 -1.209358 1 V py
32 1.169611 1 V dxz 97 -1.145692 1 V gxyyz
99 -1.150162 1 V gxzzz 92 1.019421 1 V gxxxz
Vector 121 Occ=0.000000D+00 E= 4.792977D+00
MO Center= 9.6D-01, -3.1D-06, 9.4D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -26.737064 1 V s 4 26.040322 1 V s
6 10.927945 1 V s 48 -10.830822 1 V dxx
51 -9.602489 1 V dyy 53 -9.602602 1 V dzz
7 6.258694 1 V s 117 5.554690 1 V gyyzz
108 4.970900 1 V gxxyy 110 4.949554 1 V gxxzz
Vector 122 Occ=0.000000D+00 E= 4.831056D+00
MO Center= 3.4D-01, 6.5D-06, -2.0D-05, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.999436 1 V py 61 1.962229 1 V fxxy
71 -1.446758 1 V fxxy 19 -1.186150 1 V py
138 -1.158915 2 N dxy 106 -0.957680 1 V gxxxy
31 0.693196 1 V dxy 17 0.651914 1 V pz
62 0.639775 1 V fxxz 37 0.571190 1 V dxy
Vector 123 Occ=0.000000D+00 E= 4.839443D+00
MO Center= 4.8D-01, 1.3D-05, -3.8D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.826181 1 V pz 62 1.832732 1 V fxxz
72 -1.369309 1 V fxxz 139 -1.286253 2 N dxz
107 -1.009368 1 V gxxxz 20 -0.898151 1 V pz
32 0.786066 1 V dxz 38 0.644184 1 V dxz
16 -0.595431 1 V py 61 -0.597577 1 V fxxy
Vector 124 Occ=0.000000D+00 E= 4.930153D+00
MO Center= -2.8D-01, -6.9D-08, 2.0D-07, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.717463 1 V gxyyz 98 -4.143250 1 V gxyzz
112 -2.278528 1 V gxyyz 99 -1.907848 1 V gxzzz
113 1.655068 1 V gxyzz 96 1.374690 1 V gxyyy
114 0.761686 1 V gxzzz 111 -0.544936 1 V gxyyy
67 0.025174 1 V fyyz
Vector 125 Occ=0.000000D+00 E= 4.930223D+00
MO Center= -2.8D-01, -6.6D-08, 2.0D-07, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 5.721603 1 V gxyzz 97 4.130418 1 V gxyyz
113 -2.282833 1 V gxyzz 96 -1.903700 1 V gxyyy
112 -1.642828 1 V gxyyz 99 -1.387516 1 V gxzzz
111 0.757745 1 V gxyyy 114 0.557441 1 V gxzzz
17 0.026548 1 V pz 68 0.026491 1 V fyzz
Vector 126 Occ=0.000000D+00 E= 4.952210D+00
MO Center= -2.8D-01, -1.0D-06, 3.3D-06, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 4.108425 1 V gyyzz 103 -1.894029 1 V gyzzz
101 1.845199 1 V gyyyz 117 -1.650092 1 V gyyzz
118 0.758452 1 V gyzzz 116 -0.733036 1 V gyyyz
104 -0.701637 1 V gzzzz 100 -0.694706 1 V gyyyy
119 0.274651 1 V gzzzz 115 0.270935 1 V gyyyy
Vector 127 Occ=0.000000D+00 E= 4.952224D+00
MO Center= -2.8D-01, -1.1D-06, 3.2D-06, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 -2.787925 1 V gyyzz 103 -2.761748 1 V gyzzz
101 2.742900 1 V gyyyz 117 1.124930 1 V gyyzz
118 1.102693 1 V gyzzz 116 -1.093028 1 V gyyyz
104 0.488067 1 V gzzzz 100 0.463308 1 V gyyyy
119 -0.189704 1 V gzzzz 115 -0.176886 1 V gyyyy
Vector 128 Occ=0.000000D+00 E= 4.963956D+00
MO Center= -2.4D-01, -4.7D-06, 1.4D-05, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 6.134448 1 V gxxyz 109 -2.772073 1 V gxxyz
93 -2.220364 1 V gxxyy 95 2.221804 1 V gxxzz
101 -1.031502 1 V gyyyz 108 1.003856 1 V gxxyy
110 -1.003473 1 V gxxzz 103 -0.989117 1 V gyzzz
116 0.550505 1 V gyyyz 118 0.533498 1 V gyzzz
Vector 129 Occ=0.000000D+00 E= 4.964039D+00
MO Center= -2.4D-01, -6.5D-06, 2.0D-05, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.439903 1 V gxxyz 93 3.106250 1 V gxxyy
95 -3.025408 1 V gxxzz 109 -2.007541 1 V gxxyz
110 1.470824 1 V gxxzz 108 -1.301628 1 V gxxyy
101 -0.802455 1 V gyyyz 103 -0.659757 1 V gyzzz
104 0.523680 1 V gzzzz 100 -0.485982 1 V gyyyy
Vector 130 Occ=0.000000D+00 E= 5.050446D+00
MO Center= -1.3D-01, -3.9D-08, 8.0D-08, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 3.478249 1 V py 91 -3.424852 1 V gxxxy
16 -2.788023 1 V py 96 2.292083 1 V gxyyy
98 2.277446 1 V gxyzz 111 -1.891254 1 V gxyyy
113 -1.885475 1 V gxyzz 106 1.875985 1 V gxxxy
37 1.307940 1 V dxy 31 1.296891 1 V dxy
Vector 131 Occ=0.000000D+00 E= 5.051003D+00
MO Center= -1.2D-01, 8.0D-07, -2.5D-06, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 3.503698 1 V pz 92 -3.417102 1 V gxxxz
17 -2.791055 1 V pz 97 2.291249 1 V gxyyz
99 2.269380 1 V gxzzz 112 -1.898814 1 V gxyyz
114 -1.890274 1 V gxzzz 107 1.858050 1 V gxxxz
38 1.327743 1 V dxz 32 1.320886 1 V dxz
Vector 132 Occ=0.000000D+00 E= 5.104821D+00
MO Center= -7.6D-02, -2.0D-06, 6.1D-06, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 6.261144 2 N s 5 -5.343531 1 V s
18 -4.641574 1 V px 108 4.409745 1 V gxxyy
110 4.395536 1 V gxxzz 30 -3.972624 1 V dxx
48 -3.925039 1 V dxx 36 -3.903477 1 V dxx
4 3.063289 1 V s 6 2.751040 1 V s
Vector 133 Occ=0.000000D+00 E= 5.260282D+00
MO Center= 2.0D-01, -9.5D-08, 3.0D-07, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 45.434090 1 V s 5 -38.262827 1 V s
51 -15.528594 1 V dyy 53 -15.528304 1 V dzz
48 -13.362329 1 V dxx 7 10.348331 1 V s
18 9.923901 1 V px 6 9.445376 1 V s
117 8.650782 1 V gyyzz 108 7.867232 1 V gxxyy
Vector 134 Occ=0.000000D+00 E= 5.817597D+00
MO Center= 5.3D-01, 1.0D-06, -3.2D-06, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 14.196827 1 V s 5 -12.857678 1 V s
129 -5.955847 2 N s 6 4.859490 1 V s
51 -4.556801 1 V dyy 53 -4.556805 1 V dzz
48 -4.275756 1 V dxx 117 3.636351 1 V gyyzz
36 3.520593 1 V dxx 70 -3.512700 1 V fxxx
Vector 135 Occ=0.000000D+00 E= 8.733336D+00
MO Center= -2.5D-01, 3.7D-06, -1.1D-05, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 7.659235 1 V px 70 -4.678106 1 V fxxx
73 -4.671016 1 V fxyy 75 -4.671451 1 V fxzz
18 3.695106 1 V px 15 3.194492 1 V px
21 2.969763 1 V px 60 -2.790885 1 V fxxx
63 -2.789515 1 V fxyy 65 -2.788456 1 V fxzz
Vector 136 Occ=0.000000D+00 E= 8.739985D+00
MO Center= -2.8D-01, -3.5D-06, 1.1D-05, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 20.951770 1 V pz 20 -12.197635 1 V pz
14 7.576440 1 V pz 16 -6.830716 1 V py
72 -4.259494 1 V fxxz 77 -4.240571 1 V fyyz
79 -4.240663 1 V fzzz 19 3.976682 1 V py
82 -3.279323 1 V fxxz 87 -3.282959 1 V fyyz
Vector 137 Occ=0.000000D+00 E= 8.743579D+00
MO Center= -2.8D-01, 1.3D-08, -2.8D-08, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 20.946824 1 V py 19 -12.195826 1 V py
13 7.575050 1 V py 17 6.829166 1 V pz
71 -4.257892 1 V fxxy 76 -4.239330 1 V fyyy
78 -4.239398 1 V fyzz 20 -3.976133 1 V pz
81 -3.278158 1 V fxxy 86 -3.281715 1 V fyyy
Vector 138 Occ=0.000000D+00 E= 1.006780D+01
MO Center= -2.8D-01, 1.3D-06, -3.4D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 13.493431 1 V dyz 94 -9.054501 1 V gxxyz
101 -9.061372 1 V gyyyz 103 -9.061762 1 V gyzzz
46 -8.983205 1 V dyz 109 -6.665971 1 V gxxyz
116 -6.649867 1 V gyyyz 118 -6.650019 1 V gyzzz
35 -4.133867 1 V dzz 33 4.085411 1 V dyy
Vector 139 Occ=0.000000D+00 E= 1.006789D+01
MO Center= -2.8D-01, 8.4D-07, -3.2D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 8.218946 1 V dyz 33 -6.736698 1 V dyy
35 6.756634 1 V dzz 94 -5.515351 1 V gxxyz
101 -5.519605 1 V gyyyz 103 -5.519583 1 V gyzzz
46 -5.471913 1 V dyz 93 4.527571 1 V gxxyy
95 -4.526941 1 V gxxzz 100 4.525927 1 V gyyyy
Vector 140 Occ=0.000000D+00 E= 1.007971D+01
MO Center= -2.9D-01, -1.4D-06, 4.3D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 15.267206 1 V dxz 92 -10.115756 1 V gxxxz
97 -10.144672 1 V gxyyz 99 -10.144891 1 V gxzzz
44 -9.975312 1 V dxz 107 -7.745138 1 V gxxxz
112 -7.529068 1 V gxyyz 114 -7.529275 1 V gxzzz
31 -4.987574 1 V dxy 91 3.304672 1 V gxxxy
Vector 141 Occ=0.000000D+00 E= 1.008164D+01
MO Center= -2.9D-01, -1.0D-06, 3.1D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 15.267658 1 V dxy 91 -10.115678 1 V gxxxy
96 -10.144922 1 V gxyyy 98 -10.145243 1 V gxyzz
43 -9.975218 1 V dxy 106 -7.746170 1 V gxxxy
111 -7.528985 1 V gxyyy 113 -7.528957 1 V gxyzz
32 4.987725 1 V dxz 92 -3.304645 1 V gxxxz
Vector 142 Occ=0.000000D+00 E= 1.056447D+01
MO Center= -2.9D-01, 8.8D-08, -2.7D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 11.535992 1 V dxx 102 7.248805 1 V gyyzz
42 -6.562725 1 V dxx 90 -6.012295 1 V gxxxx
33 -5.577478 1 V dyy 35 -5.543660 1 V dzz
117 5.405817 1 V gyyzz 129 -5.334830 2 N s
105 -4.672220 1 V gxxxx 4 4.334066 1 V s
Vector 143 Occ=0.000000D+00 E= 1.194918D+01
MO Center= -2.9D-01, -1.2D-07, 3.5D-07, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 26.692727 1 V s 5 -21.889945 1 V s
4 20.751614 1 V s 30 16.922233 1 V dxx
33 14.814680 1 V dyy 35 14.804261 1 V dzz
36 11.214578 1 V dxx 39 9.536895 1 V dyy
41 9.535711 1 V dzz 93 -8.518159 1 V gxxyy
Vector 144 Occ=0.000000D+00 E= 1.258679D+01
MO Center= 1.4D+00, -1.6D-08, 5.0D-08, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 8.281399 2 N s 125 6.930317 2 N s
140 -3.225730 2 N dyy 142 -3.225755 2 N dzz
137 -3.203294 2 N dxx 146 -2.603146 2 N dyy
148 -2.603276 2 N dzz 143 -2.329025 2 N dxx
4 -2.184542 1 V s 18 -1.920736 1 V px
Vector 145 Occ=0.000000D+00 E= 5.019867D+01
MO Center= 1.3D+00, 6.0D-09, -1.8D-08, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 10.933510 1 V s 129 8.968317 2 N s
4 6.462120 1 V s 33 6.482007 1 V dyy
35 6.482039 1 V dzz 3 -5.618623 1 V s
2 -5.321877 1 V s 125 5.233756 2 N s
30 4.374941 1 V dxx 121 -4.315897 2 N s
Vector 146 Occ=0.000000D+00 E= 5.083373D+01
MO Center= -2.0D-01, -2.2D-09, 6.3D-09, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 43.590078 1 V s 4 41.680875 1 V s
30 29.589152 1 V dxx 33 27.891508 1 V dyy
35 27.891803 1 V dzz 2 -21.577365 1 V s
3 -21.422704 1 V s 5 -15.120836 1 V s
93 -10.679446 1 V gxxyy 95 -10.679658 1 V gxxzz
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 8 9 10
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 14 12 13 18 17 15 19 16 20
overlap 0.999 0.993 0.983 0.984 0.987 0.979 0.973 0.967 0.982 0.978
alpha 21 22 23 24 25 26 27 28 29 30
beta 22 21 23 24 27 28 26 25 30 29
overlap 0.961 0.993 0.991 0.996 0.990 0.983 0.982 0.946 0.975 0.947
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 33 35 34 36 37 38 40 39
overlap 0.991 0.988 0.988 0.995 0.997 0.985 0.711 0.743 0.982 0.998
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 44 42 43 45 46 47 49 48 52
overlap 0.963 0.980 0.999 0.993 0.994 1.000 0.998 1.000 1.000 0.998
alpha 51 52 53 54 55 56 57 58 59 60
beta 50 51 53 55 54 56 57 58 60 59
overlap 0.995 0.999 0.994 0.998 1.000 0.996 0.996 0.994 0.998 0.999
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 65 64 67 66 68 69 70
overlap 0.998 0.997 0.998 0.989 0.989 0.988 0.989 0.998 1.000 0.998
alpha 71 72 73 74 75 76 77 78 79 80
beta 72 71 73 77 76 74 75 80 81 79
overlap 0.999 0.999 0.996 1.000 1.000 0.999 0.996 0.998 0.998 0.999
alpha 81 82 83 84 85 86 87 88 89 90
beta 78 82 84 83 86 85 87 89 88 90
overlap 0.999 0.998 0.999 1.000 0.986 0.986 0.997 0.999 0.999 0.997
alpha 91 92 93 94 95 96 97 98 99 100
beta 91 92 93 94 95 96 99 97 98 100
overlap 0.992 0.992 1.000 0.999 0.999 0.997 1.000 1.000 0.998 1.000
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 105 106 103 102 104 107 108 109 111
overlap 0.999 0.998 0.963 1.000 1.000 0.964 1.000 1.000 1.000 1.000
alpha 111 112 113 114 115 116 117 118 119 120
beta 110 112 118 117 116 115 114 113 120 119
overlap 1.000 0.984 0.993 0.993 0.920 0.903 0.879 0.921 0.997 0.953
alpha 121 122 123 124 125 126 127 128 129 130
beta 121 123 122 127 126 125 124 128 129 131
overlap 0.988 0.997 0.952 0.853 0.853 1.000 1.000 1.000 0.999 1.000
alpha 131 132 133 134 135 136 137 138 139 140
beta 130 132 133 134 136 137 135 139 138 140
overlap 0.998 0.999 0.998 1.000 1.000 1.000 1.000 0.893 0.893 1.000
alpha 141 142 143 144 145 146
beta 141 142 143 144 145 146
overlap 1.000 1.000 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 3.8088 (Exact = 3.7500)
center of mass
--------------
x = 0.14140655 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 108.140865204898 0.000000000000
0.000000000000 0.000000000000 108.140865204898
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -16.000000 -13.000000 30.000000
1 1 0 0 -1.748022 -3.707200 -3.951597 5.910774
1 0 1 0 -0.000244 0.000029 -0.000273 0.000000
1 0 0 1 0.000747 -0.000089 0.000836 0.000000
2 2 0 0 -12.178217 -35.292142 -30.887598 54.001523
2 1 1 0 -0.000894 0.000267 -0.001161 0.000000
2 1 0 1 0.002741 -0.000820 0.003561 0.000000
2 0 2 0 -11.738582 -7.173604 -4.564978 0.000000
2 0 1 1 -0.189593 0.159425 -0.349017 0.000000
2 0 0 2 -11.218847 -7.610526 -3.608320 0.000000
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 29
Alpha electrons : 16
Beta electrons : 13
Charge : 1
Spin multiplicity: 4
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 148
number of shells: 36
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.
--- ---------- --------- --------- ---------
V 1.35 112 15.0 590
N 0.65 49 12.0 434
Grid pruning is: on
Number of quadrature shells: 161
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=N1V1 charge=1 mult=4
charge = 1.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 V -0.535113 0.000000 0.000000 -0.000000 -0.000000 0.000000
2 N 2.602624 0.000000 0.000000 0.000000 0.000000 -0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 14.49 |
----------------------------------------
| WALL | 0.04 | 15.22 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 4 -998.38166738 1.6D-08 0.00000 0.00000 0.00004 0.00007 10224.6
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 1.66042 0.00000
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 4 -998.38166738 1.6D-08 0.00000 0.00000 0.00004 0.00007 10224.6
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 1.66042 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 V 23.0000 -0.28316954 0.00000000 0.00000000
2 N 7.0000 1.37724954 0.00000000 0.00000000
Atomic Mass
-----------
V 50.944000
N 14.003070
Effective nuclear repulsion energy (a.u.) 51.3108637185
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
5.9107744565 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 1.66042 -0.39098
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 N | 1 V | 3.13774 | 1.66042
------------------------------------------------------------------------------
number of included internuclear distances: 1
==============================================================================
Task times cpu: 9936.1s wall: 10223.6s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
NWChem Finite-difference Hessian
--------------------------------
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=N1V1 charge=1 mult=4
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
N 6-311++G(2d,2p) 11 29 5s4p2d
V aug-cc-pVTZ 25 119 8s7p5d3f2g
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 29
Alpha electrons : 16
Beta electrons : 13
Charge : 1
Spin multiplicity: 4
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 148
number of shells: 36
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.
--- ---------- --------- --------- ---------
V 1.35 112 15.0 590
N 0.65 49 12.0 434
Grid pruning is: on
Number of quadrature shells: 161
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 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.62923E-06
Largest S eigenvalue : 2.87915E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
2.63D-06 2.88D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=N1V1 charge=1 mult=4
Time after variat. SCF: 10227.7
Time prior to 1st pass: 10227.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249200
Stack Space remaining (MW): 62.26 62257924
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -998.3816674061 -1.05D+03 2.64D-07 4.70D-08 10234.0
3.42D-07 4.32D-08
d= 0,ls=0.0,diis 2 -998.3816674054 7.48D-10 3.40D-07 4.99D-08 10241.1
1.87D-07 4.47D-08
Total DFT energy = -998.381667405401
One electron energy = -1464.910828273637
Coulomb energy = 467.170876823920
Exchange-Corr. energy = -51.952579674226
Nuclear repulsion energy = 51.310863718541
Numeric. integr. density = 28.999996509075
Total iterative time = 13.4s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.971301D+02
MO Center= -2.8D-01, 5.9D-11, -1.8D-10, r^2= 1.7D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.981033 1 V s 2 -0.201288 1 V s
Vector 2 Occ=1.000000D+00 E=-2.247749D+01
MO Center= -2.8D-01, -1.2D-09, 3.8D-09, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.953611 1 V s 1 0.211365 1 V s
4 -0.157411 1 V s 5 0.154442 1 V s
6 -0.123445 1 V s 36 -0.045209 1 V dxx
3 -0.044827 1 V s 30 -0.044553 1 V dxx
41 -0.038054 1 V dzz 39 -0.037825 1 V dyy
Vector 3 Occ=1.000000D+00 E=-1.898733D+01
MO Center= -2.8D-01, -1.0D-07, 3.2D-07, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.000761 1 V px
Vector 4 Occ=1.000000D+00 E=-1.897897D+01
MO Center= -2.8D-01, 9.6D-08, -3.0D-07, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.951391 1 V pz 10 -0.310183 1 V py
20 0.030626 1 V pz 17 -0.029682 1 V pz
Vector 5 Occ=1.000000D+00 E=-1.897412D+01
MO Center= -2.8D-01, 2.9D-10, -8.2D-10, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.951370 1 V py 11 0.310176 1 V pz
19 0.029939 1 V py 16 -0.029067 1 V py
Vector 6 Occ=1.000000D+00 E=-1.459406D+01
MO Center= 1.4D+00, -8.5D-08, 2.6D-07, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.558925 2 N s 121 0.457992 2 N s
129 0.060183 2 N s
Vector 7 Occ=1.000000D+00 E=-2.905045D+00
MO Center= -2.8D-01, 8.0D-07, -2.5D-06, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.710904 1 V s 4 -0.255241 1 V s
30 0.179512 1 V dxx 35 0.168096 1 V dzz
33 0.164449 1 V dyy 6 -0.137472 1 V s
5 -0.135873 1 V s 36 0.073812 1 V dxx
39 0.063911 1 V dyy 41 0.063639 1 V dzz
Vector 8 Occ=1.000000D+00 E=-1.947683D+00
MO Center= -2.6D-01, -4.0D-05, 1.2D-04, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.005333 1 V px 125 0.042289 2 N s
18 0.033002 1 V px
Vector 9 Occ=1.000000D+00 E=-1.946799D+00
MO Center= -2.8D-01, 4.1D-05, -1.3D-04, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.957305 1 V pz 13 -0.312079 1 V py
17 -0.127215 1 V pz 20 0.107351 1 V pz
16 0.041470 1 V py 19 -0.034995 1 V py
Vector 10 Occ=1.000000D+00 E=-1.937730D+00
MO Center= -2.8D-01, 5.3D-07, -1.6D-06, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.958227 1 V py 14 0.312380 1 V pz
16 -0.135321 1 V py 19 0.114991 1 V py
17 -0.044116 1 V pz 20 0.037489 1 V pz
Vector 11 Occ=1.000000D+00 E=-9.645486D-01
MO Center= 1.2D+00, -2.5D-05, 7.6D-05, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.595074 2 N s 129 0.303295 2 N s
121 -0.194564 2 N s 12 -0.174733 1 V px
30 0.160080 1 V dxx 120 -0.126285 2 N s
3 -0.096398 1 V s 33 -0.085974 1 V dyy
35 -0.086228 1 V dzz 5 0.058131 1 V s
Vector 12 Occ=1.000000D+00 E=-5.753494D-01
MO Center= 9.4D-01, -2.0D-04, 6.3D-04, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.678676 1 V dxz 128 0.357757 2 N pz
132 0.290565 2 N pz 124 0.238651 2 N pz
31 -0.221271 1 V dxy 127 -0.116644 2 N py
131 -0.094737 2 N py 20 0.087357 1 V pz
123 -0.077811 2 N py 107 0.070240 1 V gxxxz
Vector 13 Occ=1.000000D+00 E=-5.448370D-01
MO Center= 8.2D-01, 2.4D-04, -7.4D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.607833 1 V dxx 35 -0.328098 1 V dzz
126 -0.322892 2 N px 129 -0.245751 2 N s
122 -0.230702 2 N px 33 -0.224875 1 V dyy
130 -0.193966 2 N px 125 -0.150931 2 N s
133 -0.143486 2 N s 34 0.075331 1 V dyz
Vector 14 Occ=1.000000D+00 E=-5.350876D-01
MO Center= 7.2D-01, 6.4D-06, -1.9D-05, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.885968 1 V dxy 127 0.306114 2 N py
32 0.288869 1 V dxz 131 0.254423 2 N py
123 0.208220 2 N py 128 0.099804 2 N pz
132 0.082951 2 N pz 106 0.079235 1 V gxxxy
19 0.075137 1 V py 124 0.067887 2 N pz
Vector 15 Occ=1.000000D+00 E=-4.801029D-01
MO Center= -2.9D-01, -1.8D-05, 5.6D-05, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.318279 1 V dyz 33 -0.481067 1 V dyy
35 0.481235 1 V dzz 52 0.074326 1 V dyz
109 0.055609 1 V gxxyz 118 0.047600 1 V gyzzz
116 0.044756 1 V gyyyz 46 0.040749 1 V dyz
51 -0.027120 1 V dyy 53 0.027135 1 V dzz
Vector 16 Occ=1.000000D+00 E=-4.791460D-01
MO Center= -2.6D-01, -1.9D-05, 5.8D-05, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.952764 1 V dyz 35 -0.671262 1 V dzz
33 0.633953 1 V dyy 52 0.054110 1 V dyz
4 -0.046050 1 V s 126 0.045226 2 N px
109 0.041932 1 V gxxyz 53 -0.040935 1 V dzz
118 0.037646 1 V gyzzz 130 0.037517 2 N px
Vector 17 Occ=0.000000D+00 E=-3.566434D-01
MO Center= -2.6D-01, 1.3D-06, -3.8D-06, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.506429 1 V s 30 -0.372580 1 V dxx
33 0.370336 1 V dyy 35 0.220813 1 V dzz
3 -0.177130 1 V s 130 -0.134969 2 N px
126 -0.114397 2 N px 34 0.109117 1 V dyz
6 -0.105109 1 V s 15 -0.084515 1 V px
Vector 18 Occ=0.000000D+00 E=-3.277234D-01
MO Center= -1.0D-01, -1.0D-04, 3.2D-04, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.386063 1 V dxz 31 -0.451838 1 V dxy
132 -0.225039 2 N pz 128 -0.206775 2 N pz
20 -0.160158 1 V pz 124 -0.137764 2 N pz
50 0.124955 1 V dxz 131 0.073355 2 N py
127 0.067401 2 N py 136 -0.064132 2 N pz
Vector 19 Occ=0.000000D+00 E=-3.162675D-01
MO Center= 6.4D-02, 1.0D-05, -3.2D-05, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.251137 1 V dxy 32 0.407836 1 V dxz
131 -0.252170 2 N py 127 -0.234174 2 N py
19 -0.171909 1 V py 123 -0.158880 2 N py
49 0.108885 1 V dxy 16 -0.091362 1 V py
132 -0.082205 2 N pz 135 -0.077072 2 N py
Vector 20 Occ=0.000000D+00 E=-2.726784D-01
MO Center= -7.4D-01, 8.5D-05, -2.6D-04, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.538849 1 V dxx 18 -0.315483 1 V px
15 -0.268600 1 V px 33 -0.218089 1 V dyy
130 0.215997 2 N px 126 0.212651 2 N px
4 0.192866 1 V s 35 -0.179627 1 V dzz
122 0.151333 2 N px 7 0.148261 1 V s
Vector 21 Occ=0.000000D+00 E=-1.888147D-01
MO Center= -3.9D-01, -4.1D-05, 1.3D-04, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.585578 1 V pz 20 -0.747224 1 V pz
16 -0.517572 1 V py 32 0.417372 1 V dxz
26 0.355317 1 V pz 19 0.244123 1 V py
132 -0.187021 2 N pz 128 -0.162806 2 N pz
31 -0.136075 1 V dxy 136 -0.121326 2 N pz
Vector 22 Occ=0.000000D+00 E=-1.773632D-01
MO Center= -4.0D-01, -2.6D-05, 7.9D-05, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.670728 1 V py 19 -0.871648 1 V py
17 0.543833 1 V pz 31 0.443032 1 V dxy
25 0.386912 1 V py 20 -0.283516 1 V pz
131 -0.211693 2 N py 127 -0.173266 2 N py
32 0.144411 1 V dxz 135 -0.144372 2 N py
Vector 23 Occ=0.000000D+00 E=-1.210246D-01
MO Center= 9.6D-01, -1.3D-04, 3.9D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.570410 1 V px 7 0.479288 1 V s
129 -0.322558 2 N s 8 0.285943 1 V s
30 0.279836 1 V dxx 33 -0.167404 1 V dyy
35 -0.160188 1 V dzz 125 -0.158285 2 N s
27 0.153187 1 V px 4 -0.108385 1 V s
Vector 24 Occ=0.000000D+00 E=-9.818546D-02
MO Center= -2.9D+00, -8.2D-05, 2.3D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.070684 1 V s 4 -0.461106 1 V s
27 -0.412895 1 V px 24 -0.309226 1 V px
15 0.204904 1 V px 18 0.197986 1 V px
30 -0.156094 1 V dxx 133 -0.154994 2 N s
5 0.107835 1 V s 129 -0.105350 2 N s
Vector 25 Occ=0.000000D+00 E=-7.813435D-02
MO Center= -2.8D-01, -4.9D-04, 1.4D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.067690 1 V dyz 52 0.485598 1 V dyz
57 -0.366436 1 V dyy 59 0.365462 1 V dzz
34 -0.185704 1 V dyz 51 -0.167484 1 V dyy
53 0.165948 1 V dzz 40 0.097632 1 V dyz
33 0.063616 1 V dyy 35 -0.063925 1 V dzz
Vector 26 Occ=0.000000D+00 E=-7.790715D-02
MO Center= -2.7D-01, -6.2D-04, 2.0D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.732688 1 V dyz 59 -0.568722 1 V dzz
57 0.499429 1 V dyy 52 0.329696 1 V dyz
53 -0.261132 1 V dzz 51 0.220312 1 V dyy
34 -0.126440 1 V dyz 8 0.107830 1 V s
33 -0.093961 1 V dyy 35 0.090720 1 V dzz
Vector 27 Occ=0.000000D+00 E=-7.459263D-02
MO Center= 1.3D+00, 6.3D-04, -1.9D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.829736 1 V dxz 29 0.718761 1 V pz
50 0.372813 1 V dxz 55 -0.270718 1 V dxy
28 -0.234360 1 V py 20 -0.160760 1 V pz
32 -0.159891 1 V dxz 17 -0.153916 1 V pz
49 -0.121600 1 V dxy 82 -0.087875 1 V fxxz
Vector 28 Occ=0.000000D+00 E=-7.340041D-02
MO Center= 1.3D+00, 4.3D-04, -1.4D-03, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.804998 1 V dxy 28 0.757820 1 V py
49 0.363577 1 V dxy 56 0.262179 1 V dxz
29 0.247314 1 V pz 19 -0.220697 1 V py
31 -0.153139 1 V dxy 50 0.118469 1 V dxz
81 -0.101101 1 V fxxy 16 -0.074798 1 V py
Vector 29 Occ=0.000000D+00 E=-7.034979D-02
MO Center= -2.1D+00, -3.5D-04, 1.1D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.239395 1 V pz 56 1.137630 1 V dxz
29 -0.759767 1 V pz 20 -0.737523 1 V pz
50 0.427913 1 V dxz 16 -0.394339 1 V py
55 -0.367721 1 V dxy 26 0.265452 1 V pz
28 0.246308 1 V py 136 -0.246750 2 N pz
Vector 30 Occ=0.000000D+00 E=-6.750900D-02
MO Center= -2.1D+00, 2.7D-05, -6.0D-05, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.194924 1 V dxy 16 1.146840 1 V py
28 -0.771111 1 V py 19 -0.691234 1 V py
49 0.429438 1 V dxy 56 0.386992 1 V dxz
17 0.378069 1 V pz 25 0.361715 1 V py
135 -0.284579 2 N py 29 -0.249253 1 V pz
Vector 31 Occ=0.000000D+00 E=-6.379448D-02
MO Center= 1.0D+00, 3.8D-04, -1.2D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.815489 1 V dxx 57 -0.597535 1 V dyy
8 0.566853 1 V s 59 -0.532526 1 V dzz
133 -0.318607 2 N s 27 0.298087 1 V px
48 0.277595 1 V dxx 129 -0.252760 2 N s
24 0.248754 1 V px 134 -0.217814 2 N px
Vector 32 Occ=0.000000D+00 E=-4.463908D-02
MO Center= 1.8D+00, -1.0D-04, 3.1D-04, r^2= 3.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 5.587710 1 V s 7 -2.128712 1 V s
54 -1.819952 1 V dxx 57 -1.216403 1 V dyy
59 -1.182961 1 V dzz 24 -0.973491 1 V px
27 0.940912 1 V px 53 -0.505356 1 V dzz
51 -0.492165 1 V dyy 48 -0.433342 1 V dxx
Vector 33 Occ=0.000000D+00 E=-3.439462D-02
MO Center= -3.6D+00, -4.1D-05, 1.1D-04, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 7.010889 1 V s 57 -2.286288 1 V dyy
59 -2.294771 1 V dzz 54 -2.024308 1 V dxx
133 -1.953130 2 N s 24 1.928456 1 V px
27 -1.279746 1 V px 4 1.229183 1 V s
7 -0.944252 1 V s 51 -0.745052 1 V dyy
Vector 34 Occ=0.000000D+00 E=-3.345067D-04
MO Center= 1.9D-02, 2.2D-04, -6.9D-04, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 21.351872 1 V pz 20 -16.655420 1 V pz
16 -6.979216 1 V py 19 5.444091 1 V py
26 -3.023774 1 V pz 87 -1.783950 1 V fyyz
82 -1.771209 1 V fxxz 89 -1.777106 1 V fzzz
29 1.548154 1 V pz 23 -1.047956 1 V pz
Vector 35 Occ=0.000000D+00 E= 1.985467D-03
MO Center= 2.8D-02, -1.9D-05, 9.9D-05, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 21.915640 1 V py 19 -17.131266 1 V py
17 7.162506 1 V pz 20 -5.598896 1 V pz
25 -3.039626 1 V py 86 -1.822667 1 V fyyy
81 -1.808653 1 V fxxy 88 -1.815576 1 V fyzz
28 1.528946 1 V py 22 -1.074858 1 V py
Vector 36 Occ=0.000000D+00 E= 1.952495D-02
MO Center= -2.8D-01, 4.1D-05, -8.1D-05, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.953913 1 V dyz 58 -1.561842 1 V dyz
34 -0.838159 1 V dyz 51 -0.589137 1 V dyy
53 0.583384 1 V dzz 57 0.494808 1 V dyy
40 -0.447699 1 V dyz 59 -0.442743 1 V dzz
109 0.281811 1 V gxxyz 118 0.273687 1 V gyzzz
Vector 37 Occ=0.000000D+00 E= 1.962484D-02
MO Center= -2.5D-01, 4.0D-05, -1.7D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.155181 1 V dyz 59 1.077216 1 V dzz
53 -0.998457 1 V dzz 51 0.935275 1 V dyy
58 -0.922766 1 V dyz 8 -0.703714 1 V s
35 0.528020 1 V dzz 34 -0.495440 1 V dyz
57 -0.467943 1 V dyy 24 0.380844 1 V px
Vector 38 Occ=0.000000D+00 E= 2.907668D-02
MO Center= 4.5D-01, -1.9D-05, 5.7D-05, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 4.031923 1 V s 24 -2.250096 1 V px
48 -2.210822 1 V dxx 133 2.026036 2 N s
57 -1.953821 1 V dyy 59 -1.742136 1 V dzz
54 -1.011445 1 V dxx 4 -0.917668 1 V s
33 -0.820937 1 V dyy 27 0.788363 1 V px
Vector 39 Occ=0.000000D+00 E= 3.322498D-02
MO Center= -4.1D-01, 4.8D-05, -1.5D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 6.305332 1 V pz 20 -4.952865 1 V pz
50 2.828816 1 V dxz 16 -2.055664 1 V py
19 1.614812 1 V py 56 -1.445563 1 V dxz
32 -1.065439 1 V dxz 49 -0.922321 1 V dxy
38 -0.726377 1 V dxz 82 -0.661176 1 V fxxz
Vector 40 Occ=0.000000D+00 E= 3.555323D-02
MO Center= -3.6D-01, -1.5D-06, 4.1D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.002519 1 V py 19 -6.345005 1 V py
49 2.997770 1 V dxy 17 2.609432 1 V pz
20 -2.068882 1 V pz 55 -1.327934 1 V dxy
31 -1.124903 1 V dxy 50 0.977728 1 V dxz
135 -0.928448 2 N py 37 -0.803471 1 V dxy
Vector 41 Occ=0.000000D+00 E= 3.702132D-02
MO Center= -2.0D-02, -2.0D-05, 6.7D-05, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 9.617046 1 V s 7 6.549618 1 V s
57 -4.328859 1 V dyy 59 -4.301498 1 V dzz
54 -4.238951 1 V dxx 133 -3.347134 2 N s
129 -2.952761 2 N s 53 -2.272198 1 V dzz
51 -2.236047 1 V dyy 18 1.545349 1 V px
Vector 42 Occ=0.000000D+00 E= 5.456419D-02
MO Center= 1.2D+00, -1.1D-03, 3.2D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 5.832632 1 V pz 20 -4.875148 1 V pz
136 -3.060564 2 N pz 50 1.955739 1 V dxz
16 -1.904339 1 V py 26 1.760869 1 V pz
19 1.591671 1 V py 135 0.999096 2 N py
56 0.971843 1 V dxz 49 -0.638586 1 V dxy
Vector 43 Occ=0.000000D+00 E= 6.011880D-02
MO Center= 1.2D+00, 1.7D-05, 2.9D-06, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 4.864678 1 V py 19 -4.112723 1 V py
135 -3.008453 2 N py 25 1.788717 1 V py
49 1.688529 1 V dxy 17 1.588113 1 V pz
20 -1.342665 1 V pz 55 1.075913 1 V dxy
136 -0.981961 2 N pz 26 0.583968 1 V pz
Vector 44 Occ=0.000000D+00 E= 6.047105D-02
MO Center= 1.1D+00, 9.8D-04, -3.1D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 6.818659 1 V s 7 5.048880 1 V s
54 -3.974441 1 V dxx 133 -3.831165 2 N s
134 3.404747 2 N px 4 3.374383 1 V s
59 -2.932248 1 V dzz 57 -2.917392 1 V dyy
51 -2.199800 1 V dyy 53 -2.174779 1 V dzz
Vector 45 Occ=0.000000D+00 E= 9.008745D-02
MO Center= 1.2D-01, 7.3D-05, -2.2D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 8.422582 2 N s 7 -5.869870 1 V s
24 -3.957846 1 V px 8 -2.768919 1 V s
129 -2.383270 2 N s 59 2.014583 1 V dzz
57 1.997576 1 V dyy 4 -1.295434 1 V s
18 -1.137734 1 V px 27 0.960379 1 V px
Vector 46 Occ=0.000000D+00 E= 1.725426D-01
MO Center= -2.4D-01, 1.2D-05, -3.6D-05, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.082692 1 V fxyz 83 -1.123218 1 V fxyy
85 1.123128 1 V fxzz 147 0.070724 2 N dyz
64 0.050480 1 V fxyz 40 0.041192 1 V dyz
34 0.036821 1 V dyz 52 -0.036531 1 V dyz
74 -0.033397 1 V fxyz 116 -0.030372 1 V gyyyz
Vector 47 Occ=0.000000D+00 E= 1.728913D-01
MO Center= -2.4D-01, 7.4D-06, -2.3D-05, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.244008 1 V fxyz 85 -1.607421 1 V fxzz
83 1.472067 1 V fxyy 133 0.380605 2 N s
129 -0.325109 2 N s 4 -0.148359 1 V s
134 -0.134808 2 N px 7 -0.125791 1 V s
24 -0.118595 1 V px 15 0.098242 1 V px
Vector 48 Occ=0.000000D+00 E= 1.939574D-01
MO Center= -2.9D-01, 1.1D-05, -3.5D-05, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 1.988125 1 V fyzz 17 1.937903 1 V pz
20 -1.608514 1 V pz 87 1.221164 1 V fyyz
16 -0.635027 1 V py 89 -0.633114 1 V fzzz
86 -0.588656 1 V fyyy 19 0.527113 1 V py
82 -0.137711 1 V fxxz 23 -0.095409 1 V pz
Vector 49 Occ=0.000000D+00 E= 1.940254D-01
MO Center= -2.9D-01, 1.1D-05, -3.5D-05, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 1.888050 1 V fyyz 16 1.527286 1 V py
88 -1.527118 1 V fyzz 19 -1.260175 1 V py
89 -0.688926 1 V fzzz 17 0.500488 1 V pz
20 -0.412937 1 V pz 86 0.327300 1 V fyyy
81 -0.097759 1 V fxxy 22 -0.075109 1 V py
Vector 50 Occ=0.000000D+00 E= 2.213193D-01
MO Center= -3.1D-01, -7.1D-03, 2.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 84.571688 1 V pz 20 -70.581236 1 V pz
16 -27.429629 1 V py 19 22.892210 1 V py
82 -7.723044 1 V fxxz 87 -7.491871 1 V fyyz
89 -7.452580 1 V fzzz 23 -4.240814 1 V pz
26 -3.773690 1 V pz 14 2.946327 1 V pz
Vector 51 Occ=0.000000D+00 E= 2.214189D-01
MO Center= -8.5D-01, 7.1D-03, -2.2D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 22.180193 1 V s 8 10.126479 1 V s
51 -8.415393 1 V dyy 53 -8.424934 1 V dzz
48 -6.195369 1 V dxx 54 -5.979817 1 V dxx
57 -5.984920 1 V dyy 59 -5.982560 1 V dzz
133 -5.607905 2 N s 129 -5.570895 2 N s
Vector 52 Occ=0.000000D+00 E= 2.256480D-01
MO Center= -3.3D-01, 1.7D-05, -6.5D-06, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 84.874363 1 V py 19 -70.810350 1 V py
17 27.530964 1 V pz 20 -22.968785 1 V pz
81 -7.741542 1 V fxxy 86 -7.532017 1 V fyyy
88 -7.502684 1 V fyzz 22 -4.259046 1 V py
25 -3.760137 1 V py 13 2.962152 1 V py
Vector 53 Occ=0.000000D+00 E= 2.561287D-01
MO Center= 3.9D-01, -3.5D-07, 5.1D-07, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 8.790528 2 N s 129 -6.413210 2 N s
4 -4.679822 1 V s 83 -3.872811 1 V fxyy
85 -3.816286 1 V fxzz 134 -3.777738 2 N px
15 2.601743 1 V px 36 2.264441 1 V dxx
5 2.202878 1 V s 24 -1.968335 1 V px
Vector 54 Occ=0.000000D+00 E= 3.064259D-01
MO Center= -2.3D-01, -3.0D-06, 9.2D-06, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 13.031307 1 V pz 20 -10.310743 1 V pz
16 -4.249006 1 V py 19 3.361928 1 V py
82 2.926942 1 V fxxz 50 2.905527 1 V dxz
87 -1.769214 1 V fyyz 89 -1.752012 1 V fzzz
136 -1.729577 2 N pz 132 -1.064496 2 N pz
Vector 55 Occ=0.000000D+00 E= 3.102294D-01
MO Center= -2.5D-01, -7.8D-07, 2.1D-06, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.784798 1 V py 19 -10.115213 1 V py
17 4.168845 1 V pz 20 -3.298369 1 V pz
49 3.032929 1 V dxy 81 2.919699 1 V fxxy
86 -1.729761 1 V fyyy 135 -1.727391 2 N py
88 -1.710014 1 V fyzz 131 -1.068935 2 N py
Vector 56 Occ=0.000000D+00 E= 3.227142D-01
MO Center= -9.3D-01, 3.3D-05, -1.0D-04, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 9.040464 2 N s 4 -6.874234 1 V s
48 -3.348802 1 V dxx 5 3.331477 1 V s
24 -2.913322 1 V px 18 -2.638809 1 V px
35 -2.471513 1 V dzz 33 -2.214312 1 V dyy
80 -2.039303 1 V fxxx 36 1.998817 1 V dxx
Vector 57 Occ=0.000000D+00 E= 3.594484D-01
MO Center= -2.8D-01, 3.6D-06, -1.1D-05, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 5.700789 1 V dyz 34 4.485070 1 V dyz
116 -2.346123 1 V gyyyz 118 -2.339784 1 V gyzzz
109 -2.295370 1 V gxxyz 52 -2.185310 1 V dyz
39 -2.068768 1 V dyy 41 2.069211 1 V dzz
33 -1.627367 1 V dyy 35 1.628185 1 V dzz
Vector 58 Occ=0.000000D+00 E= 3.600425D-01
MO Center= -2.8D-01, 1.1D-07, -3.8D-07, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.131535 1 V dyz 34 3.250114 1 V dyz
39 2.942183 1 V dyy 41 -2.749935 1 V dzz
33 2.388029 1 V dyy 35 -2.089754 1 V dzz
116 -1.708561 1 V gyyyz 118 -1.688746 1 V gyzzz
109 -1.663091 1 V gxxyz 52 -1.582775 1 V dyz
Vector 59 Occ=0.000000D+00 E= 3.926853D-01
MO Center= -2.7D-01, -2.9D-05, 8.8D-05, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 7.464087 1 V dxz 32 5.933969 1 V dxz
17 -4.715280 1 V pz 20 4.310926 1 V pz
107 -3.048191 1 V gxxxz 112 -3.038599 1 V gxyyz
114 -3.018815 1 V gxzzz 50 -2.524603 1 V dxz
37 -2.433634 1 V dxy 44 1.951093 1 V dxz
Vector 60 Occ=0.000000D+00 E= 4.011269D-01
MO Center= -2.3D-01, -6.2D-06, 1.9D-05, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 7.502578 1 V dxy 31 5.991334 1 V dxy
16 -5.680458 1 V py 19 5.118054 1 V py
106 -3.045565 1 V gxxxy 111 -3.050653 1 V gxyyy
113 -3.030764 1 V gxyzz 38 2.446171 1 V dxz
49 -2.371190 1 V dxy 32 1.953438 1 V dxz
Vector 61 Occ=0.000000D+00 E= 5.015520D-01
MO Center= 1.3D+00, 3.0D-05, -9.1D-05, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 11.140152 1 V s 5 -6.348658 1 V s
7 6.202057 1 V s 133 -5.875927 2 N s
51 -4.612418 1 V dyy 53 -4.606036 1 V dzz
80 4.514862 1 V fxxx 48 -3.925316 1 V dxx
15 -3.455256 1 V px 83 2.776894 1 V fxyy
Vector 62 Occ=0.000000D+00 E= 5.625253D-01
MO Center= 1.1D+00, -2.0D-04, 6.0D-04, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 7.942075 2 N s 133 -6.092336 2 N s
125 -3.450229 2 N s 18 3.013205 1 V px
4 -2.923791 1 V s 85 -2.367888 1 V fxzz
83 -2.337290 1 V fxyy 51 2.227809 1 V dyy
53 2.231447 1 V dzz 48 2.095822 1 V dxx
Vector 63 Occ=0.000000D+00 E= 5.982360D-01
MO Center= -1.1D+00, -1.4D-04, 4.2D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.726955 1 V s 4 14.916711 1 V s
48 -12.840017 1 V dxx 51 -12.388096 1 V dyy
53 -12.387113 1 V dzz 5 -8.212950 1 V s
8 6.730261 1 V s 18 5.091001 1 V px
57 -4.395889 1 V dyy 59 -4.396432 1 V dzz
Vector 64 Occ=0.000000D+00 E= 6.152423D-01
MO Center= 4.7D-01, 6.9D-05, -2.1D-04, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 67.779614 1 V pz 20 -50.078715 1 V pz
16 -22.079316 1 V py 19 16.313270 1 V py
87 -10.081641 1 V fyyz 89 -10.084051 1 V fzzz
82 -9.611512 1 V fxxz 14 3.831675 1 V pz
23 -3.738756 1 V pz 86 3.283829 1 V fyyy
Vector 65 Occ=0.000000D+00 E= 6.257319D-01
MO Center= 1.6D-01, 1.5D-06, 1.2D-06, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 75.343852 1 V py 19 -55.794877 1 V py
17 24.550835 1 V pz 20 -18.180778 1 V pz
86 -11.143940 1 V fyyy 88 -11.147433 1 V fyzz
81 -10.852187 1 V fxxy 13 4.212577 1 V py
22 -4.149123 1 V py 87 -3.627939 1 V fyyz
Vector 66 Occ=0.000000D+00 E= 6.624204D-01
MO Center= 7.8D-01, 8.3D-05, -2.5D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 52.265510 1 V pz 20 -40.031166 1 V pz
16 -17.045021 1 V py 19 13.055048 1 V py
82 -7.990029 1 V fxxz 87 -7.057087 1 V fyyz
89 -7.062389 1 V fzzz 23 -2.803081 1 V pz
81 2.605612 1 V fxxy 14 2.501974 1 V pz
Vector 67 Occ=0.000000D+00 E= 6.822788D-01
MO Center= 1.1D+00, -2.2D-05, 6.7D-05, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 39.484173 1 V py 19 -30.539043 1 V py
17 12.867946 1 V pz 20 -9.952739 1 V pz
81 -6.127388 1 V fxxy 86 -5.189457 1 V fyyy
88 -5.194283 1 V fyzz 131 2.220430 2 N py
22 -2.101566 1 V py 82 -1.997016 1 V fxxz
Vector 68 Occ=0.000000D+00 E= 7.175310D-01
MO Center= 7.1D-01, 1.3D-04, -3.9D-04, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 10.840876 2 N s 4 -9.168407 1 V s
83 -5.354246 1 V fxyy 85 -5.367594 1 V fxzz
7 -5.079401 1 V s 80 -4.288100 1 V fxxx
5 4.104172 1 V s 15 4.061704 1 V px
129 -3.959062 2 N s 36 3.578598 1 V dxx
Vector 69 Occ=0.000000D+00 E= 8.780040D-01
MO Center= 9.2D-01, 6.5D-05, -2.0D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.566126 1 V fxyz 109 -1.432908 1 V gxxyz
147 -1.265923 2 N dyz 74 -0.873414 1 V fxyz
40 0.744741 1 V dyz 34 0.616513 1 V dyz
83 -0.571296 1 V fxyy 85 0.571284 1 V fxzz
108 0.522702 1 V gxxyy 110 -0.522692 1 V gxxzz
Vector 70 Occ=0.000000D+00 E= 8.782063D-01
MO Center= 9.2D-01, 6.6D-05, -2.0D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.141331 1 V fxyz 109 -1.045852 1 V gxxyz
147 -0.922919 2 N dyz 85 -0.910073 1 V fxzz
4 -0.801827 1 V s 110 0.792228 1 V gxxzz
148 0.665964 2 N dzz 83 0.654344 1 V fxyy
108 -0.641322 1 V gxxyy 74 -0.635657 1 V fxyz
Vector 71 Occ=0.000000D+00 E= 1.000534D+00
MO Center= 3.0D-01, 3.2D-05, -9.7D-05, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 3.896254 1 V dxz 32 3.803710 1 V dxz
17 2.853657 1 V pz 114 -2.169991 1 V gxzzz
112 -2.135661 1 V gxyyz 72 -1.676684 1 V fxxz
89 -1.541401 1 V fzzz 132 -1.540991 2 N pz
87 -1.527637 1 V fyyz 82 1.448791 1 V fxxz
Vector 72 Occ=0.000000D+00 E= 1.021062D+00
MO Center= 2.7D-01, -4.1D-05, 1.3D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.591704 1 V dxy 31 3.506054 1 V dxy
16 2.757117 1 V py 113 -2.057861 1 V gxyzz
111 -2.020468 1 V gxyyy 71 -1.726538 1 V fxxy
88 -1.538401 1 V fyzz 86 -1.516566 1 V fyyy
131 -1.521366 2 N py 81 1.471697 1 V fxxy
Vector 73 Occ=0.000000D+00 E= 1.035795D+00
MO Center= -3.8D-01, -7.1D-05, 2.2D-04, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 17.136495 1 V s 133 -14.457899 2 N s
129 -13.152953 2 N s 5 -7.392670 1 V s
18 7.182403 1 V px 30 4.546739 1 V dxx
53 -4.362089 1 V dzz 80 4.365081 1 V fxxx
51 -4.331812 1 V dyy 6 -3.921303 1 V s
Vector 74 Occ=0.000000D+00 E= 1.088107D+00
MO Center= -3.0D-01, -7.3D-06, 2.2D-05, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.182075 1 V fyzz 77 1.529799 1 V fyyz
88 -1.050277 1 V fyzz 87 -0.856373 1 V fyyz
76 -0.714738 1 V fyyy 79 -0.548399 1 V fzzz
86 0.386576 1 V fyyy 112 -0.330932 1 V gxyyz
38 0.302715 1 V dxz 32 0.300676 1 V dxz
Vector 75 Occ=0.000000D+00 E= 1.088152D+00
MO Center= -3.0D-01, -7.9D-06, 2.4D-05, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.162984 1 V fyyz 78 -1.586808 1 V fyzz
87 -1.110834 1 V fyyz 79 -0.733477 1 V fzzz
88 0.671941 1 V fyzz 76 0.491135 1 V fyyy
86 -0.358753 1 V fyyy 89 0.325859 1 V fzzz
37 0.321463 1 V dxy 31 0.318806 1 V dxy
Vector 76 Occ=0.000000D+00 E= 1.103905D+00
MO Center= -3.8D-01, 2.9D-05, -9.0D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.357768 1 V fxyz 109 -1.895453 1 V gxxyz
40 1.390854 1 V dyz 34 1.378289 1 V dyz
84 -1.363102 1 V fxyz 73 -1.225278 1 V fxyy
75 1.225277 1 V fxzz 116 -0.738304 1 V gyyyz
118 -0.729302 1 V gyzzz 108 0.691883 1 V gxxyy
Vector 77 Occ=0.000000D+00 E= 1.104530D+00
MO Center= -3.8D-01, 2.9D-05, -8.8D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 2.444748 1 V fxyz 75 -1.679498 1 V fxzz
73 1.670191 1 V fxyy 109 -1.377213 1 V gxxyz
40 1.002036 1 V dyz 34 0.993018 1 V dyz
84 -0.992497 1 V fxyz 110 0.961393 1 V gxxzz
4 0.947311 1 V s 108 -0.926227 1 V gxxyy
Vector 78 Occ=0.000000D+00 E= 1.139813D+00
MO Center= -1.9D-01, 1.7D-05, -5.3D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 7.613849 1 V dyz 40 7.509844 1 V dyz
116 -5.267989 1 V gyyyz 118 -5.292103 1 V gyzzz
109 -5.195355 1 V gxxyz 33 -2.810923 1 V dyy
35 2.811138 1 V dzz 39 -2.772187 1 V dyy
41 2.773069 1 V dzz 46 2.146951 1 V dyz
Vector 79 Occ=0.000000D+00 E= 1.140349D+00
MO Center= -1.9D-01, 1.6D-05, -5.0D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 5.622468 1 V dyz 40 5.545268 1 V dyz
118 -3.937149 1 V gyzzz 35 -3.848594 1 V dzz
41 -3.866161 1 V dzz 116 -3.859943 1 V gyyyz
109 -3.839868 1 V gxxyz 33 3.765471 1 V dyy
39 3.643349 1 V dyy 119 2.654855 1 V gzzzz
Vector 80 Occ=0.000000D+00 E= 1.154303D+00
MO Center= -5.6D-01, -3.6D-05, 1.1D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 9.274822 1 V dxz 38 9.251878 1 V dxz
107 -6.723429 1 V gxxxz 17 -6.451163 1 V pz
114 -6.047662 1 V gxzzz 112 -5.995756 1 V gxyyz
20 5.279545 1 V pz 31 -3.023240 1 V dxy
37 -3.015760 1 V dxy 44 2.641491 1 V dxz
Vector 81 Occ=0.000000D+00 E= 1.158093D+00
MO Center= -5.5D-01, -2.5D-05, 7.7D-05, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 9.364728 1 V dxy 37 9.346344 1 V dxy
106 -6.747265 1 V gxxxy 16 -6.691621 1 V py
113 -6.114715 1 V gxyzz 111 -6.061220 1 V gxyyy
19 5.436144 1 V py 32 3.052560 1 V dxz
38 3.046569 1 V dxz 43 2.669301 1 V dxy
Vector 82 Occ=0.000000D+00 E= 1.198970D+00
MO Center= 4.1D-03, 1.7D-05, -5.3D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 12.511910 1 V s 5 -5.693692 1 V s
129 -5.495195 2 N s 30 5.044600 1 V dxx
51 -4.632652 1 V dyy 53 -4.644650 1 V dzz
133 -4.378475 2 N s 7 4.307855 1 V s
48 -4.302737 1 V dxx 39 -4.212111 1 V dyy
Vector 83 Occ=0.000000D+00 E= 1.357757D+00
MO Center= -2.6D-01, 1.3D-05, -4.0D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 5.260694 1 V gxyzz 112 3.753702 1 V gxyyz
111 -1.735679 1 V gxyyy 114 -1.306414 1 V gxzzz
98 -0.393527 1 V gxyzz 97 -0.277064 1 V gxyyz
20 -0.198864 1 V pz 17 0.130804 1 V pz
96 0.128520 1 V gxyyy 99 0.100506 1 V gxzzz
Vector 84 Occ=0.000000D+00 E= 1.357870D+00
MO Center= -2.6D-01, 1.3D-05, -4.1D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 5.241789 1 V gxyyz 113 -3.815160 1 V gxyzz
114 -1.755745 1 V gxzzz 111 1.245800 1 V gxyyy
97 -0.389258 1 V gxyyz 98 0.290278 1 V gxyzz
19 -0.172047 1 V py 99 0.132818 1 V gxzzz
16 0.118181 1 V py 77 0.088001 1 V fyyz
Vector 85 Occ=0.000000D+00 E= 1.363887D+00
MO Center= -2.8D-01, -1.7D-05, 5.3D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 3.063233 1 V gyyyz 118 -2.970556 1 V gyzzz
117 -0.723481 1 V gyyzz 103 0.229151 1 V gyzzz
101 -0.212703 1 V gyyyz 115 0.139535 1 V gyyyy
119 0.092909 1 V gzzzz 34 -0.065579 1 V dyz
109 0.064049 1 V gxxyz 40 -0.061839 1 V dyz
Vector 86 Occ=0.000000D+00 E= 1.363894D+00
MO Center= -2.8D-01, -1.8D-05, 5.4D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.527933 1 V gyyzz 115 -0.776012 1 V gyyyy
119 -0.729862 1 V gzzzz 116 0.524245 1 V gyyyz
118 -0.431713 1 V gyzzz 102 -0.328739 1 V gyyzz
34 -0.065655 1 V dyz 109 0.064963 1 V gxxyz
40 -0.061925 1 V dyz 104 0.060660 1 V gzzzz
Vector 87 Occ=0.000000D+00 E= 1.404642D+00
MO Center= -2.1D-01, 1.1D-05, -3.4D-05, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 21.338466 1 V s 7 17.719211 1 V s
48 -14.405847 1 V dxx 51 -14.176583 1 V dyy
53 -14.182891 1 V dzz 39 -10.936724 1 V dyy
41 -10.913741 1 V dzz 6 -10.424712 1 V s
36 -9.583508 1 V dxx 5 -8.247374 1 V s
Vector 88 Occ=0.000000D+00 E= 1.423351D+00
MO Center= 7.4D-02, 1.1D-05, -3.4D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.240883 1 V gxyyz 114 3.086324 1 V gxzzz
20 2.988207 1 V pz 17 -1.686501 1 V pz
38 -1.587513 1 V dxz 32 -1.579056 1 V dxz
82 -1.359193 1 V fxxz 72 1.282649 1 V fxxz
145 1.154033 2 N dxz 111 -1.072349 1 V gxyyy
Vector 89 Occ=0.000000D+00 E= 1.438409D+00
MO Center= 8.9D-02, 6.3D-06, -1.9D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 3.234559 1 V py 111 3.186000 1 V gxyyy
113 3.064224 1 V gxyzz 37 -1.609047 1 V dxy
31 -1.596519 1 V dxy 81 -1.573251 1 V fxxy
16 -1.436366 1 V py 112 1.155503 1 V gxyyz
144 1.149504 2 N dxy 71 1.100421 1 V fxxy
Vector 90 Occ=0.000000D+00 E= 1.443907D+00
MO Center= -7.0D-01, -2.0D-05, 6.2D-05, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 11.550502 1 V px 80 -9.560267 1 V fxxx
83 -8.416851 1 V fxyy 85 -8.407915 1 V fxzz
15 6.389922 1 V px 7 5.677930 1 V s
36 -5.656489 1 V dxx 4 5.372704 1 V s
12 5.113493 1 V px 30 -4.311414 1 V dxx
Vector 91 Occ=0.000000D+00 E= 1.507367D+00
MO Center= -2.9D-01, 2.3D-05, -7.0D-05, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 16.436951 1 V pz 82 -9.916795 1 V fxxz
87 -9.826811 1 V fyyz 89 -9.831447 1 V fzzz
14 5.732493 1 V pz 19 -5.355865 1 V py
72 -4.679731 1 V fxxz 77 -4.548153 1 V fyyz
79 -4.541125 1 V fzzz 17 3.724921 1 V pz
Vector 92 Occ=0.000000D+00 E= 1.515347D+00
MO Center= -2.8D-01, 1.7D-06, -4.8D-06, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 16.531383 1 V py 81 -9.857130 1 V fxxy
86 -9.786464 1 V fyyy 88 -9.791134 1 V fyzz
13 5.714732 1 V py 20 5.387325 1 V pz
71 -4.694845 1 V fxxy 76 -4.534230 1 V fyyy
78 -4.526817 1 V fyzz 16 3.549188 1 V py
Vector 93 Occ=0.000000D+00 E= 1.551934D+00
MO Center= 3.0D-02, -5.7D-06, 1.8D-05, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.697957 1 V gxxyz 108 -2.061494 1 V gxxyy
110 2.061719 1 V gxxzz 116 -1.237630 1 V gyyyz
118 -1.229926 1 V gyzzz 147 -1.022374 2 N dyz
40 0.579840 1 V dyz 74 0.558710 1 V fxyz
84 0.523083 1 V fxyz 34 0.516815 1 V dyz
Vector 94 Occ=0.000000D+00 E= 1.552242D+00
MO Center= 3.0D-02, -5.7D-06, 1.8D-05, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.119706 1 V gxxyz 108 2.874898 1 V gxxyy
110 -2.818352 1 V gxxzz 116 -0.905115 1 V gyyyz
118 -0.881890 1 V gyzzz 147 -0.739427 2 N dyz
129 -0.656622 2 N s 119 0.623575 1 V gzzzz
115 -0.611158 1 V gyyyy 148 0.596243 2 N dzz
Vector 95 Occ=0.000000D+00 E= 1.712272D+00
MO Center= 4.4D-01, 2.6D-06, -7.9D-06, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 11.902911 1 V px 133 -10.438037 2 N s
36 9.655637 1 V dxx 30 8.936498 1 V dxx
4 7.758381 1 V s 83 -6.333458 1 V fxyy
85 -6.347388 1 V fxzz 5 -5.199777 1 V s
12 4.731108 1 V px 15 4.417430 1 V px
Vector 96 Occ=0.000000D+00 E= 1.864736D+00
MO Center= 7.2D-01, -1.1D-05, 3.3D-05, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 21.472592 2 N s 4 -18.417525 1 V s
133 18.393830 2 N s 30 -12.830610 1 V dxx
18 -10.026670 1 V px 36 -9.916450 1 V dxx
130 -8.421265 2 N px 6 6.476292 1 V s
5 5.742776 1 V s 12 -5.372193 1 V px
Vector 97 Occ=0.000000D+00 E= 1.926574D+00
MO Center= 4.8D-01, -2.2D-04, 6.8D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 11.362672 1 V pz 17 -9.206311 1 V pz
107 3.782880 1 V gxxxz 19 -3.704748 1 V py
38 3.240770 1 V dxz 112 -3.079442 1 V gxyyz
114 -3.075586 1 V gxzzz 16 3.001679 1 V py
32 2.906727 1 V dxz 145 2.881466 2 N dxz
Vector 98 Occ=0.000000D+00 E= 1.943040D+00
MO Center= 5.0D-01, -2.9D-06, 8.9D-06, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 11.315413 1 V py 16 -9.168778 1 V py
106 3.793576 1 V gxxxy 20 3.689370 1 V pz
37 3.194754 1 V dxy 111 -3.025833 1 V gxyyy
113 -3.021360 1 V gxyzz 17 -2.989461 1 V pz
144 2.897317 2 N dxy 31 2.861995 1 V dxy
Vector 99 Occ=0.000000D+00 E= 1.948309D+00
MO Center= 1.5D+00, 2.1D-04, -6.5D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 9.617302 2 N s 133 -5.053480 2 N s
143 -4.400038 2 N dxx 125 -4.011238 2 N s
105 3.751606 1 V gxxxx 146 -2.878143 2 N dyy
148 -2.866670 2 N dzz 4 -2.848553 1 V s
5 2.834222 1 V s 36 -2.328377 1 V dxx
Vector 100 Occ=0.000000D+00 E= 2.481074D+00
MO Center= 1.5D-01, -1.2D-06, 3.6D-06, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 33.263369 2 N s 133 27.746172 2 N s
30 -22.772810 1 V dxx 18 -22.478556 1 V px
36 -21.550668 1 V dxx 4 -16.995575 1 V s
12 -10.839045 1 V px 130 -9.794412 2 N px
48 -9.240975 1 V dxx 15 -8.508735 1 V px
Vector 101 Occ=0.000000D+00 E= 2.687247D+00
MO Center= -3.4D-01, 3.9D-06, -1.2D-05, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 38.380259 1 V s 5 -24.226155 1 V s
51 -18.426074 1 V dyy 53 -18.423719 1 V dzz
48 -16.969592 1 V dxx 7 16.579924 1 V s
39 -12.685755 1 V dyy 41 -12.704729 1 V dzz
36 -9.680870 1 V dxx 6 -8.606196 1 V s
Vector 102 Occ=0.000000D+00 E= 3.156985D+00
MO Center= -2.8D-01, 1.9D-06, -5.5D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.776069 1 V dyz 34 3.682678 1 V dyz
109 -3.639427 1 V gxxyz 116 -3.611956 1 V gyyyz
118 -3.612605 1 V gyzzz 39 -1.391083 1 V dyy
41 1.395870 1 V dzz 33 -1.357260 1 V dyy
35 1.360758 1 V dzz 108 1.343944 1 V gxxyy
Vector 103 Occ=0.000000D+00 E= 3.157040D+00
MO Center= -2.8D-01, -4.4D-06, 1.3D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 2.756209 1 V dyz 34 2.687974 1 V dyz
109 -2.656885 1 V gxxyz 116 -2.635573 1 V gyyyz
118 -2.637569 1 V gyzzz 41 -2.306584 1 V dzz
35 -2.115641 1 V dzz 119 2.024718 1 V gzzzz
108 -1.951392 1 V gxxyy 110 1.647468 1 V gxxzz
Vector 104 Occ=0.000000D+00 E= 3.166394D+00
MO Center= -3.0D-01, 2.8D-05, -8.5D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -4.579549 1 V gxxxz 38 4.462173 1 V dxz
32 4.327522 1 V dxz 112 -4.221231 1 V gxyyz
114 -4.221382 1 V gxzzz 106 1.492270 1 V gxxxy
37 -1.454027 1 V dxy 31 -1.410148 1 V dxy
111 1.375499 1 V gxyyy 113 1.375715 1 V gxyzz
Vector 105 Occ=0.000000D+00 E= 3.172010D+00
MO Center= -3.1D-01, 6.5D-07, -1.7D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 -4.597812 1 V gxxxy 37 4.475910 1 V dxy
31 4.345736 1 V dxy 111 -4.227699 1 V gxyyy
113 -4.228451 1 V gxyzz 107 -1.498235 1 V gxxxz
38 1.458508 1 V dxz 32 1.416092 1 V dxz
112 -1.376908 1 V gxyyz 114 -1.377946 1 V gxzzz
Vector 106 Occ=0.000000D+00 E= 3.183364D+00
MO Center= -1.9D-01, -2.3D-05, 6.9D-05, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -6.235490 2 N s 4 5.764142 1 V s
30 4.466770 1 V dxx 36 3.876924 1 V dxx
39 -3.648241 1 V dyy 105 -3.636406 1 V gxxxx
117 3.550659 1 V gyyzz 41 -3.086634 1 V dzz
18 2.789870 1 V px 33 -2.521934 1 V dyy
Vector 107 Occ=0.000000D+00 E= 3.370254D+00
MO Center= -2.7D-01, 2.0D-05, -6.2D-05, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 27.165171 1 V pz 20 -10.412819 1 V pz
16 -8.857382 1 V py 14 7.131765 1 V pz
72 -7.076776 1 V fxxz 77 -6.960830 1 V fyyz
79 -6.961284 1 V fzzz 82 -6.649328 1 V fxxz
87 -6.567468 1 V fyyz 89 -6.567307 1 V fzzz
Vector 108 Occ=0.000000D+00 E= 3.379563D+00
MO Center= -2.6D-01, -2.2D-06, 6.8D-06, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 27.145227 1 V py 19 -10.406504 1 V py
17 8.850687 1 V pz 13 7.127798 1 V py
71 -7.072471 1 V fxxy 76 -6.958895 1 V fyyy
78 -6.959438 1 V fyzz 81 -6.642448 1 V fxxy
86 -6.560542 1 V fyyy 88 -6.560332 1 V fyzz
Vector 109 Occ=0.000000D+00 E= 3.406471D+00
MO Center= -3.1D-01, -2.7D-05, 8.2D-05, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 9.161267 1 V px 70 -8.164602 1 V fxxx
73 -7.571549 1 V fxyy 75 -7.571441 1 V fxzz
12 7.429048 1 V px 15 6.603518 1 V px
83 -5.757197 1 V fxyy 85 -5.755577 1 V fxzz
80 -5.303229 1 V fxxx 21 3.658667 1 V px
Vector 110 Occ=0.000000D+00 E= 3.719749D+00
MO Center= 1.2D+00, 1.1D-05, -3.4D-05, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.967973 1 V pz 107 1.972042 1 V gxxxz
128 -1.677511 2 N pz 124 1.219141 2 N pz
38 -0.957914 1 V dxz 32 -0.825971 1 V dxz
87 -0.792299 1 V fyyz 89 -0.792574 1 V fzzz
132 0.785273 2 N pz 82 -0.733896 1 V fxxz
Vector 111 Occ=0.000000D+00 E= 3.762766D+00
MO Center= 1.2D+00, 7.1D-07, -2.2D-06, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.923310 1 V gxxxy 16 1.866669 1 V py
127 -1.671151 2 N py 123 1.218964 2 N py
37 -0.927969 1 V dxy 31 -0.797244 1 V dxy
131 0.782977 2 N py 86 -0.755004 1 V fyyy
88 -0.755314 1 V fyzz 81 -0.694518 1 V fxxy
Vector 112 Occ=0.000000D+00 E= 4.482223D+00
MO Center= 2.2D-01, -1.6D-06, 4.8D-06, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.768277 1 V s 5 -3.360097 1 V s
95 2.276568 1 V gxxzz 93 2.163734 1 V gxxyy
129 1.836162 2 N s 126 1.444586 2 N px
6 1.301864 1 V s 105 1.285299 1 V gxxxx
51 -1.239501 1 V dyy 53 -1.240556 1 V dzz
Vector 113 Occ=0.000000D+00 E= 4.552943D+00
MO Center= -2.9D-01, 1.1D-06, -3.4D-06, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.219422 1 V fyzz 67 1.225778 1 V fyyz
78 -1.021685 1 V fyzz 66 -0.734076 1 V fyyy
77 -0.569277 1 V fyyz 69 -0.420870 1 V fzzz
88 0.372660 1 V fyzz 76 0.340452 1 V fyyy
87 0.202291 1 V fyyz 79 0.190147 1 V fzzz
Vector 114 Occ=0.000000D+00 E= 4.552945D+00
MO Center= -2.9D-01, 1.1D-06, -3.3D-06, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.210753 1 V fyyz 68 -1.244594 1 V fyzz
77 -1.021652 1 V fyyz 69 -0.742733 1 V fzzz
78 0.569382 1 V fyzz 66 0.402040 1 V fyyy
87 0.368372 1 V fyyz 79 0.340485 1 V fzzz
88 -0.211593 1 V fyzz 76 -0.190042 1 V fyyy
Vector 115 Occ=0.000000D+00 E= 4.561953D+00
MO Center= -1.2D-01, 2.6D-06, -8.0D-06, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.126868 1 V fxyz 74 -1.482909 1 V fxyz
63 -1.161632 1 V fxyy 65 1.161104 1 V fxzz
73 0.550597 1 V fxyy 75 -0.550892 1 V fxzz
94 -0.537554 1 V gxxyz 141 -0.527639 2 N dyz
84 0.353024 1 V fxyz 147 0.350669 2 N dyz
Vector 116 Occ=0.000000D+00 E= 4.562506D+00
MO Center= -1.0D-01, 3.4D-06, -1.0D-05, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.308242 1 V fxyz 63 1.588079 1 V fxyy
65 -1.520718 1 V fxzz 74 -1.095405 1 V fxyz
75 0.756222 1 V fxzz 73 -0.719026 1 V fxyy
141 -0.402831 2 N dyz 94 -0.400161 1 V gxxyz
93 -0.376431 1 V gxxyy 142 0.275149 2 N dzz
Vector 117 Occ=0.000000D+00 E= 4.566047D+00
MO Center= 1.1D+00, 4.1D-06, -1.3D-05, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.140058 1 V s 141 1.069932 2 N dyz
4 -1.001173 1 V s 64 0.857197 1 V fxyz
142 -0.761155 2 N dzz 140 0.713536 2 N dyy
65 -0.663106 1 V fxzz 147 -0.582567 2 N dyz
6 -0.517243 1 V s 63 0.514476 1 V fxyy
Vector 118 Occ=0.000000D+00 E= 4.566317D+00
MO Center= 1.2D+00, 3.6D-06, -1.1D-05, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.494734 2 N dyz 64 1.131528 1 V fxyz
147 -0.814779 2 N dyz 94 0.555579 1 V gxxyz
84 0.549909 1 V fxyz 140 -0.542737 2 N dyy
142 0.542625 2 N dzz 74 -0.431440 1 V fxyz
63 -0.409765 1 V fxyy 65 0.409417 1 V fxzz
Vector 119 Occ=0.000000D+00 E= 4.678368D+00
MO Center= 4.2D-01, -4.8D-06, 1.5D-05, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 3.819321 1 V pz 17 -2.492470 1 V pz
62 -1.690416 1 V fxxz 145 1.496737 2 N dxz
139 -1.268271 2 N dxz 19 -1.245830 1 V py
32 1.144529 1 V dxz 99 -1.142283 1 V gxzzz
72 1.121239 1 V fxxz 97 -1.121688 1 V gxyyz
Vector 120 Occ=0.000000D+00 E= 4.697801D+00
MO Center= 2.1D-01, 1.8D-06, -5.5D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 3.824684 1 V py 16 -2.685066 1 V py
61 -1.895861 1 V fxxy 144 1.386863 2 N dxy
71 1.294709 1 V fxxy 20 1.247572 1 V pz
98 -1.147977 1 V gxyzz 96 -1.120876 1 V gxyyy
91 1.059988 1 V gxxxy 138 -1.058679 2 N dxy
Vector 121 Occ=0.000000D+00 E= 4.774307D+00
MO Center= 8.9D-01, -3.3D-05, 1.0D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -28.324670 1 V s 4 27.912474 1 V s
48 -11.441473 1 V dxx 6 11.309898 1 V s
51 -10.269679 1 V dyy 53 -10.268830 1 V dzz
7 6.705792 1 V s 117 5.921326 1 V gyyzz
110 5.367317 1 V gxxzz 108 5.315993 1 V gxxyy
Vector 122 Occ=0.000000D+00 E= 4.783817D+00
MO Center= 5.9D-01, 3.2D-05, -9.9D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 1.717839 1 V fxxz 17 1.700354 1 V pz
139 -1.375244 2 N dxz 72 -1.316078 1 V fxxz
107 -1.018325 1 V gxxxz 32 0.849488 1 V dxz
38 0.701739 1 V dxz 20 -0.649926 1 V pz
145 0.598116 2 N dxz 61 -0.560155 1 V fxxy
Vector 123 Occ=0.000000D+00 E= 4.812173D+00
MO Center= 7.7D-01, -1.0D-05, 3.1D-05, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -1.515406 2 N dxy 61 1.492440 1 V fxxy
16 1.440331 1 V py 71 -1.176176 1 V fxxy
106 -1.096473 1 V gxxxy 31 0.952080 1 V dxy
37 0.777236 1 V dxy 144 0.751594 2 N dxy
86 -0.518369 1 V fyyy 88 -0.516656 1 V fyzz
Vector 124 Occ=0.000000D+00 E= 4.861960D+00
MO Center= -2.8D-01, 8.6D-06, -2.6D-05, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -3.349365 1 V gyzzz 101 3.299561 1 V gyyyz
118 1.346934 1 V gyzzz 116 -1.333541 1 V gyyyz
102 -0.234587 1 V gyyzz 94 0.146550 1 V gxxyz
117 0.091820 1 V gyyzz 109 -0.073992 1 V gxxyz
95 -0.059173 1 V gxxzz 93 0.058574 1 V gxxyy
Vector 125 Occ=0.000000D+00 E= 4.861980D+00
MO Center= -2.8D-01, 8.7D-06, -2.6D-05, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 4.939678 1 V gyyzz 117 -2.049704 1 V gyyzz
104 -0.867233 1 V gzzzz 100 -0.841648 1 V gyyyy
5 0.347509 1 V s 119 0.318753 1 V gzzzz
115 0.311872 1 V gyyyy 3 0.187415 1 V s
103 -0.175719 1 V gyzzz 101 0.136454 1 V gyyyz
Vector 126 Occ=0.000000D+00 E= 4.864328D+00
MO Center= -2.8D-01, -8.2D-06, 2.5D-05, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 5.827732 1 V gxyzz 97 3.969590 1 V gxyyz
113 -2.346475 1 V gxyzz 96 -1.927851 1 V gxyyy
112 -1.586055 1 V gxyyz 99 -1.365304 1 V gxzzz
111 0.771583 1 V gxyyy 114 0.558786 1 V gxzzz
20 -0.081720 1 V pz 17 0.070259 1 V pz
Vector 127 Occ=0.000000D+00 E= 4.864335D+00
MO Center= -2.8D-01, -8.4D-06, 2.5D-05, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.806454 1 V gxyyz 98 -4.030204 1 V gxyzz
112 -2.330768 1 V gxyyz 99 -1.949130 1 V gxzzz
113 1.630949 1 V gxyzz 96 1.304688 1 V gxyyy
114 0.787345 1 V gxzzz 111 -0.513933 1 V gxyyy
19 -0.084856 1 V py 16 0.069784 1 V py
Vector 128 Occ=0.000000D+00 E= 4.910891D+00
MO Center= -2.4D-01, 4.3D-06, -1.3D-05, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 6.100913 1 V gxxyz 109 -2.798971 1 V gxxyz
93 -2.239819 1 V gxxyy 95 2.242394 1 V gxxzz
101 -1.032605 1 V gyyyz 108 1.028637 1 V gxxyy
110 -1.027721 1 V gxxzz 103 -0.982272 1 V gyzzz
116 0.532943 1 V gyyyz 118 0.512729 1 V gyzzz
Vector 129 Occ=0.000000D+00 E= 4.911269D+00
MO Center= -2.4D-01, 3.6D-06, -1.1D-05, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.480590 1 V gxxyz 95 -3.164682 1 V gxxzz
93 2.933811 1 V gxxyy 109 -2.055529 1 V gxxyz
108 -1.482258 1 V gxxyy 110 1.315510 1 V gxxzz
101 -0.819007 1 V gyyyz 4 -0.731711 1 V s
5 0.675579 1 V s 103 -0.660625 1 V gyzzz
Vector 130 Occ=0.000000D+00 E= 4.999904D+00
MO Center= -1.2D-01, 2.2D-06, -6.8D-06, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 3.508579 1 V pz 92 -3.415337 1 V gxxxz
17 -2.788788 1 V pz 97 2.340188 1 V gxyyz
99 2.255693 1 V gxzzz 112 -1.907401 1 V gxyyz
107 1.891706 1 V gxxxz 114 -1.873768 1 V gxzzz
38 1.323308 1 V dxz 32 1.304318 1 V dxz
Vector 131 Occ=0.000000D+00 E= 5.010148D+00
MO Center= -8.3D-02, -1.9D-06, 5.8D-06, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 3.559897 1 V py 91 -3.390041 1 V gxxxy
16 -2.784829 1 V py 96 2.263533 1 V gxyyy
98 2.179633 1 V gxyzz 111 -1.894937 1 V gxyyy
106 1.853869 1 V gxxxy 113 -1.861541 1 V gxyzz
37 1.362638 1 V dxy 31 1.353572 1 V dxy
Vector 132 Occ=0.000000D+00 E= 5.057379D+00
MO Center= -7.5D-02, -4.0D-06, 1.2D-05, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 6.568949 2 N s 18 -5.079555 1 V px
30 -4.093885 1 V dxx 108 4.023888 1 V gxxyy
36 -4.001881 1 V dxx 110 3.984513 1 V gxxzz
5 -3.208718 1 V s 48 -3.182685 1 V dxx
129 2.941323 2 N s 15 -2.400487 1 V px
Vector 133 Occ=0.000000D+00 E= 5.232741D+00
MO Center= 2.6D-01, 1.9D-06, -5.8D-06, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 44.870565 1 V s 5 -37.710686 1 V s
51 -15.361855 1 V dyy 53 -15.361367 1 V dzz
48 -13.210797 1 V dxx 7 10.254934 1 V s
18 9.806475 1 V px 6 9.210177 1 V s
117 8.539705 1 V gyyzz 108 7.872846 1 V gxxyy
Vector 134 Occ=0.000000D+00 E= 5.793861D+00
MO Center= 5.5D-01, -3.1D-06, 9.6D-06, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 13.972002 1 V s 5 -12.637676 1 V s
129 -5.979424 2 N s 6 4.780829 1 V s
51 -4.475389 1 V dyy 53 -4.475125 1 V dzz
48 -4.192594 1 V dxx 117 3.584759 1 V gyyzz
36 3.532167 1 V dxx 70 -3.532431 1 V fxxx
Vector 135 Occ=0.000000D+00 E= 8.667877D+00
MO Center= -2.8D-01, 1.2D-06, -3.7D-06, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 21.016322 1 V pz 20 -12.213217 1 V pz
14 7.598704 1 V pz 16 -6.850886 1 V py
72 -4.277035 1 V fxxz 77 -4.262731 1 V fyyz
79 -4.263020 1 V fzzz 19 3.981260 1 V py
82 -3.298221 1 V fxxz 87 -3.301533 1 V fyyz
Vector 136 Occ=0.000000D+00 E= 8.676265D+00
MO Center= -2.8D-01, 3.7D-08, -1.1D-07, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 21.019642 1 V py 19 -12.218002 1 V py
13 7.598434 1 V py 17 6.851937 1 V pz
71 -4.277002 1 V fxxy 76 -4.262805 1 V fyyy
78 -4.263115 1 V fyzz 20 -3.982794 1 V pz
81 -3.297281 1 V fxxy 86 -3.300623 1 V fyyy
Vector 137 Occ=0.000000D+00 E= 8.702847D+00
MO Center= -2.5D-01, -1.2D-06, 3.8D-06, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 7.671089 1 V px 70 -4.683994 1 V fxxx
73 -4.684642 1 V fxyy 75 -4.685099 1 V fxzz
18 3.716132 1 V px 15 3.204313 1 V px
21 2.971996 1 V px 60 -2.794025 1 V fxxx
63 -2.786085 1 V fxyy 65 -2.784759 1 V fxzz
Vector 138 Occ=0.000000D+00 E= 1.001163D+01
MO Center= -2.8D-01, 5.8D-07, -1.8D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 13.422752 1 V dyz 94 -9.006901 1 V gxxyz
101 -9.011493 1 V gyyyz 103 -9.011257 1 V gyzzz
46 -8.936161 1 V dyz 109 -6.633130 1 V gxxyz
116 -6.617936 1 V gyyyz 118 -6.618114 1 V gyzzz
33 -4.175661 1 V dyy 35 4.165507 1 V dzz
Vector 139 Occ=0.000000D+00 E= 1.001198D+01
MO Center= -2.8D-01, 5.9D-07, -1.8D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 8.340958 1 V dyz 35 -6.779340 1 V dzz
33 6.643180 1 V dyy 94 -5.596932 1 V gxxyz
101 -5.599989 1 V gyyyz 103 -5.599409 1 V gyzzz
46 -5.552959 1 V dyz 104 4.534714 1 V gzzzz
93 -4.504476 1 V gxxyy 95 4.502272 1 V gxxzz
Vector 140 Occ=0.000000D+00 E= 1.004450D+01
MO Center= -2.9D-01, -8.0D-07, 2.5D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 15.273933 1 V dxz 92 -10.118867 1 V gxxxz
97 -10.145500 1 V gxyyz 99 -10.145069 1 V gxzzz
44 -9.978402 1 V dxz 107 -7.752499 1 V gxxxz
112 -7.535368 1 V gxyyz 114 -7.535705 1 V gxzzz
31 -4.981566 1 V dxy 91 3.300251 1 V gxxxy
Vector 141 Occ=0.000000D+00 E= 1.005263D+01
MO Center= -2.9D-01, -6.5D-07, 2.0D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 15.272050 1 V dxy 91 -10.118667 1 V gxxxy
96 -10.145154 1 V gxyyy 98 -10.144641 1 V gxyzz
43 -9.978531 1 V dxy 106 -7.749483 1 V gxxxy
111 -7.534082 1 V gxyyy 113 -7.534455 1 V gxyzz
32 4.980950 1 V dxz 92 -3.300184 1 V gxxxz
Vector 142 Occ=0.000000D+00 E= 1.052857D+01
MO Center= -2.9D-01, -1.6D-07, 5.0D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 11.305023 1 V dxx 102 7.354816 1 V gyyzz
42 -6.573453 1 V dxx 90 -5.951619 1 V gxxxx
33 -5.806503 1 V dyy 35 -5.727925 1 V dzz
117 5.442458 1 V gyyzz 129 -5.311162 2 N s
105 -4.648634 1 V gxxxx 4 4.029307 1 V s
Vector 143 Occ=0.000000D+00 E= 1.189549D+01
MO Center= -2.9D-01, -1.1D-07, 3.4D-07, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 26.632851 1 V s 5 -21.809517 1 V s
4 20.716220 1 V s 30 17.092701 1 V dxx
33 14.755286 1 V dyy 35 14.728820 1 V dzz
36 11.251647 1 V dxx 39 9.512700 1 V dyy
41 9.510131 1 V dzz 93 -8.574939 1 V gxxyy
Vector 144 Occ=0.000000D+00 E= 1.256859D+01
MO Center= 1.4D+00, 8.0D-10, -2.4D-09, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 8.292538 2 N s 125 6.930325 2 N s
140 -3.226832 2 N dyy 142 -3.224950 2 N dzz
137 -3.204465 2 N dxx 146 -2.604469 2 N dyy
148 -2.605447 2 N dzz 143 -2.329714 2 N dxx
4 -2.249989 1 V s 18 -1.933660 1 V px
Vector 145 Occ=0.000000D+00 E= 5.018926D+01
MO Center= 1.3D+00, 1.8D-09, -5.6D-09, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.234842 1 V s 129 8.942384 2 N s
4 6.747716 1 V s 33 6.676025 1 V dyy
35 6.676079 1 V dzz 3 -5.768515 1 V s
2 -5.472604 1 V s 125 5.225646 2 N s
30 4.580653 1 V dxx 121 -4.308543 2 N s
Vector 146 Occ=0.000000D+00 E= 5.080648D+01
MO Center= -2.0D-01, -1.2D-09, 3.7D-09, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 43.503816 1 V s 4 41.614660 1 V s
30 29.554462 1 V dxx 33 27.844305 1 V dyy
35 27.844464 1 V dzz 2 -21.540480 1 V s
3 -21.384504 1 V s 5 -15.086013 1 V s
93 -10.661864 1 V gxxyy 95 -10.661967 1 V gxxzz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.971305D+02
MO Center= -2.8D-01, 2.5D-11, -7.7D-11, r^2= 1.7D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.981031 1 V s 2 -0.201296 1 V s
Vector 2 Occ=1.000000D+00 E=-2.244721D+01
MO Center= -2.8D-01, -2.2D-08, 6.6D-08, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.956689 1 V s 1 0.212403 1 V s
4 -0.143611 1 V s 5 0.137196 1 V s
6 -0.111049 1 V s 30 -0.041746 1 V dxx
36 -0.040684 1 V dxx 3 -0.040330 1 V s
39 -0.032578 1 V dyy 41 -0.032709 1 V dzz
Vector 3 Occ=1.000000D+00 E=-1.897486D+01
MO Center= -2.8D-01, -5.1D-09, 1.6D-08, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.000606 1 V px
Vector 4 Occ=1.000000D+00 E=-1.894585D+01
MO Center= -2.8D-01, 2.5D-08, -7.5D-08, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.951101 1 V pz 10 -0.310093 1 V py
Vector 5 Occ=1.000000D+00 E=-1.894366D+01
MO Center= -2.8D-01, -2.4D-09, 7.2D-09, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.951084 1 V py 11 0.310087 1 V pz
Vector 6 Occ=1.000000D+00 E=-1.458673D+01
MO Center= 1.4D+00, -4.8D-08, 1.5D-07, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.559156 2 N s 121 0.458266 2 N s
129 0.055770 2 N s
Vector 7 Occ=1.000000D+00 E=-2.811974D+00
MO Center= -2.8D-01, 7.4D-07, -2.3D-06, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.700569 1 V s 4 -0.272025 1 V s
30 0.200040 1 V dxx 6 -0.152328 1 V s
35 0.151682 1 V dzz 33 0.149102 1 V dyy
5 -0.110032 1 V s 36 0.062278 1 V dxx
39 0.056936 1 V dyy 41 0.056927 1 V dzz
Vector 8 Occ=1.000000D+00 E=-1.897514D+00
MO Center= -2.7D-01, 7.7D-07, -2.3D-06, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.009370 1 V px 18 0.041472 1 V px
125 0.041127 2 N s
Vector 9 Occ=1.000000D+00 E=-1.817681D+00
MO Center= -2.8D-01, -7.9D-07, 2.4D-06, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.957139 1 V pz 13 -0.311977 1 V py
17 -0.167875 1 V pz 20 0.141066 1 V pz
16 0.054720 1 V py 19 -0.045982 1 V py
Vector 10 Occ=1.000000D+00 E=-1.816121D+00
MO Center= -2.8D-01, 1.5D-07, -4.7D-07, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.957873 1 V py 14 0.312216 1 V pz
16 -0.158784 1 V py 19 0.134200 1 V py
17 -0.051753 1 V pz 20 0.043740 1 V pz
Vector 11 Occ=1.000000D+00 E=-9.277898D-01
MO Center= 1.2D+00, -1.5D-06, 4.6D-06, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.591962 2 N s 129 0.313995 2 N s
121 -0.194678 2 N s 12 -0.176131 1 V px
30 0.153165 1 V dxx 120 -0.126451 2 N s
3 -0.096687 1 V s 35 -0.080552 1 V dzz
33 -0.075673 1 V dyy 4 0.055151 1 V s
Vector 12 Occ=1.000000D+00 E=-5.276238D-01
MO Center= 1.1D+00, 1.5D-04, -4.5D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.504089 1 V dxx 126 -0.369035 2 N px
122 -0.263955 2 N px 129 -0.264801 2 N s
130 -0.224266 2 N px 35 -0.220841 1 V dzz
33 -0.211813 1 V dyy 133 -0.171814 2 N s
125 -0.128941 2 N s 3 -0.083766 1 V s
Vector 13 Occ=1.000000D+00 E=-5.246488D-01
MO Center= 9.8D-01, -7.2D-07, 2.9D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.649791 1 V dxy 127 0.351827 2 N py
131 0.295590 2 N py 123 0.240096 2 N py
32 0.211863 1 V dxz 128 0.114711 2 N pz
132 0.096376 2 N pz 19 0.082958 1 V py
106 0.077944 1 V gxxxy 124 0.078282 2 N pz
Vector 14 Occ=0.000000D+00 E=-4.155738D-01
MO Center= 8.2D-01, -1.7D-04, 5.4D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.818750 1 V dxz 128 0.302052 2 N pz
132 0.277601 2 N pz 31 -0.266947 1 V dxy
124 0.206245 2 N pz 127 -0.098483 2 N py
131 -0.090510 2 N py 50 0.089808 1 V dxz
107 0.074468 1 V gxxxz 123 -0.067246 2 N py
Vector 15 Occ=0.000000D+00 E=-3.270458D-01
MO Center= -5.2D-01, -6.4D-05, 2.0D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.614961 1 V s 30 -0.303734 1 V dxx
35 0.291102 1 V dzz 33 0.287238 1 V dyy
3 -0.135540 1 V s 15 -0.124731 1 V px
7 0.094397 1 V s 5 -0.085355 1 V s
6 -0.079578 1 V s 129 -0.072588 2 N s
Vector 16 Occ=0.000000D+00 E=-2.773635D-01
MO Center= -2.6D-01, -2.4D-04, 7.4D-04, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.349538 1 V dxy 32 0.439924 1 V dxz
131 -0.189667 2 N py 49 0.176406 1 V dxy
127 -0.172333 2 N py 16 -0.169190 1 V py
19 -0.123325 1 V py 123 -0.116573 2 N py
37 0.089631 1 V dxy 135 -0.089124 2 N py
Vector 17 Occ=0.000000D+00 E=-2.734843D-01
MO Center= -2.9D-01, -1.1D-04, 3.2D-04, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.972732 1 V dyz 35 -0.669884 1 V dzz
33 0.658963 1 V dyy 52 0.148180 1 V dyz
40 0.107550 1 V dyz 53 -0.104426 1 V dzz
51 0.097966 1 V dyy 41 -0.073680 1 V dzz
39 0.073266 1 V dyy 46 0.055731 1 V dyz
Vector 18 Occ=0.000000D+00 E=-2.732954D-01
MO Center= -2.9D-01, 2.5D-04, -7.7D-04, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.329057 1 V dyz 33 -0.486430 1 V dyy
35 0.486495 1 V dzz 52 0.205696 1 V dyz
40 0.148459 1 V dyz 46 0.076543 1 V dyz
51 -0.075284 1 V dyy 53 0.075268 1 V dzz
39 -0.054345 1 V dyy 41 0.054348 1 V dzz
Vector 19 Occ=0.000000D+00 E=-2.614049D-01
MO Center= -2.3D-01, 1.8D-03, -5.5D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.201822 1 V dxz 31 -0.391781 1 V dxy
17 -0.270428 1 V pz 132 -0.194291 2 N pz
50 0.178283 1 V dxz 128 -0.170407 2 N pz
124 -0.115227 2 N pz 20 -0.107861 1 V pz
136 -0.101832 2 N pz 16 0.088492 1 V py
Vector 20 Occ=0.000000D+00 E=-2.570808D-01
MO Center= -8.0D-01, -1.5D-03, 4.7D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.619288 1 V dxx 18 -0.291209 1 V px
33 -0.276410 1 V dyy 15 -0.252706 1 V px
35 -0.241081 1 V dzz 130 0.197117 2 N px
126 0.180183 2 N px 7 0.137054 1 V s
122 0.130144 2 N px 24 -0.122230 1 V px
Vector 21 Occ=0.000000D+00 E=-1.647447D-01
MO Center= -3.4D-01, -4.0D-05, 1.2D-04, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.706754 1 V py 19 -0.967555 1 V py
31 0.610088 1 V dxy 17 0.554696 1 V pz
25 0.448907 1 V py 20 -0.314100 1 V pz
131 -0.232300 2 N py 32 0.198743 1 V dxz
127 -0.173245 2 N py 135 -0.170440 2 N py
Vector 22 Occ=0.000000D+00 E=-1.530560D-01
MO Center= -2.9D-01, -1.4D-04, 4.1D-04, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.678901 1 V pz 20 -0.997965 1 V pz
32 0.717146 1 V dxz 16 -0.548402 1 V py
26 0.465074 1 V pz 19 0.326330 1 V py
132 -0.268400 2 N pz 31 -0.233614 1 V dxy
136 -0.214462 2 N pz 128 -0.195504 2 N pz
Vector 23 Occ=0.000000D+00 E=-1.148784D-01
MO Center= 1.2D+00, 4.7D-05, -1.6D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.581711 1 V px 7 0.572047 1 V s
8 0.394215 1 V s 129 -0.368287 2 N s
30 0.302700 1 V dxx 33 -0.206621 1 V dyy
133 -0.196635 2 N s 35 -0.193515 1 V dzz
27 0.165315 1 V px 4 -0.138309 1 V s
Vector 24 Occ=0.000000D+00 E=-9.442455D-02
MO Center= -3.0D+00, -2.6D-04, 6.7D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.168894 1 V s 27 -0.460521 1 V px
4 -0.390054 1 V s 24 -0.314147 1 V px
18 0.246518 1 V px 15 0.230522 1 V px
133 -0.190942 2 N s 30 -0.185573 1 V dxx
7 0.175801 1 V s 129 -0.162177 2 N s
Vector 25 Occ=0.000000D+00 E=-7.279450D-02
MO Center= 1.2D+00, -1.0D-03, 3.2D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.135362 1 V dxy 49 0.492941 1 V dxy
28 0.478153 1 V py 56 0.365340 1 V dxz
19 -0.302584 1 V py 31 -0.246490 1 V dxy
50 0.158787 1 V dxz 29 0.151992 1 V pz
81 -0.126341 1 V fxxy 16 0.121614 1 V py
Vector 26 Occ=0.000000D+00 E=-7.078944D-02
MO Center= 1.3D+00, -5.2D-03, -1.8D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.055928 1 V dxz 29 0.587011 1 V pz
50 0.436714 1 V dxz 55 -0.337175 1 V dxy
32 -0.232393 1 V dxz 28 -0.190509 1 V py
20 -0.189428 1 V pz 49 -0.139269 1 V dxy
82 -0.118979 1 V fxxz 31 0.074377 1 V dxy
Vector 27 Occ=0.000000D+00 E=-7.069023D-02
MO Center= -2.8D-01, 5.9D-03, -1.5D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.166596 1 V dyz 57 -0.416136 1 V dyy
59 0.416019 1 V dzz 52 0.343948 1 V dyz
34 -0.314197 1 V dyz 51 -0.123250 1 V dyy
53 0.122223 1 V dzz 35 -0.112372 1 V dzz
33 0.111797 1 V dyy 40 0.025175 1 V dyz
Vector 28 Occ=0.000000D+00 E=-6.922061D-02
MO Center= -2.8D-01, -6.3D-05, 1.0D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.836237 1 V dyz 57 0.642386 1 V dyy
59 -0.529659 1 V dzz 52 0.236643 1 V dyz
34 -0.214766 1 V dyz 51 0.182632 1 V dyy
35 0.153484 1 V dzz 53 -0.149246 1 V dzz
33 -0.147607 1 V dyy 8 -0.115099 1 V s
Vector 29 Occ=0.000000D+00 E=-6.469414D-02
MO Center= -1.9D+00, -3.1D-04, -2.3D-04, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.824731 1 V py 19 -1.176054 1 V py
28 -0.990861 1 V py 55 0.855908 1 V dxy
17 0.601668 1 V pz 20 -0.388279 1 V pz
25 0.365048 1 V py 29 -0.324490 1 V pz
49 0.316112 1 V dxy 56 0.278369 1 V dxz
Vector 30 Occ=0.000000D+00 E=-6.279319D-02
MO Center= -2.0D+00, 1.7D-03, -4.3D-03, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.694491 1 V pz 20 -1.086166 1 V pz
56 1.004044 1 V dxz 29 -0.945886 1 V pz
16 -0.548905 1 V py 26 0.441226 1 V pz
50 0.370022 1 V dxz 19 0.351208 1 V py
136 -0.339587 2 N pz 55 -0.328872 1 V dxy
Vector 31 Occ=0.000000D+00 E=-6.180003D-02
MO Center= 8.4D-01, -9.6D-04, 3.5D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.846702 1 V dxx 59 -0.613493 1 V dzz
57 -0.549424 1 V dyy 8 0.513894 1 V s
133 -0.297836 2 N s 27 0.268990 1 V px
48 0.257284 1 V dxx 24 0.214279 1 V px
129 -0.207127 2 N s 134 -0.199731 2 N px
Vector 32 Occ=0.000000D+00 E=-4.142989D-02
MO Center= 1.9D+00, 2.3D-04, -6.0D-04, r^2= 4.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 6.856584 1 V s 54 -2.182120 1 V dxx
7 -2.022671 1 V s 59 -1.688939 1 V dzz
57 -1.676803 1 V dyy 24 -0.807878 1 V px
27 0.792763 1 V px 51 -0.703595 1 V dyy
53 -0.689000 1 V dzz 48 -0.627707 1 V dxx
Vector 33 Occ=0.000000D+00 E=-3.113045D-02
MO Center= -3.4D+00, -7.8D-05, 2.8D-04, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 6.616802 1 V s 133 -2.339444 2 N s
57 -2.314175 1 V dyy 59 -2.314404 1 V dzz
24 2.237017 1 V px 54 -2.003747 1 V dxx
27 -1.429646 1 V px 4 1.294736 1 V s
53 -0.804541 1 V dzz 51 -0.794232 1 V dyy
Vector 34 Occ=0.000000D+00 E= 7.370681D-03
MO Center= 1.0D-01, -6.5D-05, 1.8D-05, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 23.161024 1 V py 19 -18.150257 1 V py
17 7.384208 1 V pz 20 -5.786697 1 V pz
25 -3.034651 1 V py 86 -1.926315 1 V fyyy
88 -1.926285 1 V fyzz 81 -1.874526 1 V fxxy
28 1.508624 1 V py 22 -1.146861 1 V py
Vector 35 Occ=0.000000D+00 E= 7.995008D-03
MO Center= 8.6D-02, -3.4D-05, 1.4D-04, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 23.664114 1 V pz 20 -18.553399 1 V pz
16 -7.544874 1 V py 19 5.915389 1 V py
26 -3.047081 1 V pz 87 -1.968723 1 V fyyz
89 -1.965676 1 V fzzz 82 -1.929920 1 V fxxz
29 1.510756 1 V pz 23 -1.171928 1 V pz
Vector 36 Occ=0.000000D+00 E= 3.416686D-02
MO Center= -2.6D-01, 2.8D-05, -8.6D-06, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.957712 1 V dyz 58 -1.403740 1 V dyz
34 -1.093511 1 V dyz 53 0.722159 1 V dzz
51 -0.712956 1 V dyy 40 -0.642287 1 V dyz
57 0.542434 1 V dyy 59 -0.486475 1 V dzz
33 0.410337 1 V dyy 35 -0.391427 1 V dzz
Vector 37 Occ=0.000000D+00 E= 3.519477D-02
MO Center= 1.3D-02, 8.9D-06, -1.9D-05, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 4.478548 1 V s 57 -2.619095 1 V dyy
7 1.893112 1 V s 54 -1.604068 1 V dxx
59 -1.485520 1 V dzz 52 1.181285 1 V dyz
53 -1.172168 1 V dzz 48 -1.159854 1 V dxx
33 -1.130844 1 V dyy 24 -0.938634 1 V px
Vector 38 Occ=0.000000D+00 E= 3.592651D-02
MO Center= 1.5D-01, 7.6D-05, -1.9D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.812693 1 V s 59 -2.159265 1 V dzz
48 -1.939662 1 V dxx 24 -1.772279 1 V px
133 1.418126 2 N s 57 -1.387892 1 V dyy
54 -1.106917 1 V dxx 35 -0.999230 1 V dzz
52 -0.766437 1 V dyz 7 0.737791 1 V s
Vector 39 Occ=0.000000D+00 E= 3.690843D-02
MO Center= -3.7D-01, -2.6D-05, -3.1D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 9.752315 1 V py 19 -7.773685 1 V py
17 3.164346 1 V pz 49 3.033976 1 V dxy
20 -2.522409 1 V pz 55 -1.304108 1 V dxy
31 -1.210485 1 V dxy 135 -0.992226 2 N py
50 0.984225 1 V dxz 81 -0.933492 1 V fxxy
Vector 40 Occ=0.000000D+00 E= 3.863840D-02
MO Center= -3.0D-01, 3.4D-04, -1.1D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 8.981542 1 V pz 20 -7.156593 1 V pz
50 3.168607 1 V dxz 16 -2.912840 1 V py
19 2.320904 1 V py 32 -1.274849 1 V dxz
56 -1.223908 1 V dxz 136 -1.195157 2 N pz
49 -1.027884 1 V dxy 38 -0.918008 1 V dxz
Vector 41 Occ=0.000000D+00 E= 3.949918D-02
MO Center= 1.4D-02, -3.8D-04, 1.2D-03, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 8.072545 1 V s 7 6.111068 1 V s
59 -3.805237 1 V dzz 54 -3.646677 1 V dxx
57 -3.533830 1 V dyy 133 -3.337395 2 N s
129 -2.938370 2 N s 51 -2.259015 1 V dyy
53 -1.873291 1 V dzz 18 1.467145 1 V px
Vector 42 Occ=0.000000D+00 E= 5.897727D-02
MO Center= 1.1D+00, 1.5D-05, -9.7D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.529844 1 V py 19 -3.031934 1 V py
135 -2.982660 2 N py 25 1.904062 1 V py
49 1.665557 1 V dxy 17 1.145943 1 V pz
55 1.082486 1 V dxy 20 -0.984353 1 V pz
136 -0.968665 2 N pz 26 0.618357 1 V pz
Vector 43 Occ=0.000000D+00 E= 6.200889D-02
MO Center= 9.8D-01, 1.5D-03, -4.6D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 6.762705 1 V s 7 5.065103 1 V s
54 -4.051978 1 V dxx 133 -3.546862 2 N s
4 3.301877 1 V s 134 3.274166 2 N px
57 -2.862197 1 V dyy 59 -2.862560 1 V dzz
51 -2.293418 1 V dyy 53 -2.297663 1 V dzz
Vector 44 Occ=0.000000D+00 E= 6.439945D-02
MO Center= 1.1D+00, -1.4D-03, 4.4D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.914394 2 N pz 17 -2.501231 1 V pz
20 2.211803 1 V pz 26 -1.921560 1 V pz
50 -1.438709 1 V dxz 56 -1.152992 1 V dxz
135 -0.946679 2 N py 16 0.812977 1 V py
19 -0.718842 1 V py 25 0.624199 1 V py
Vector 45 Occ=0.000000D+00 E= 9.679461D-02
MO Center= 1.7D-01, 3.2D-05, -9.3D-05, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 9.201802 2 N s 7 -6.572785 1 V s
24 -4.055375 1 V px 8 -3.171258 1 V s
129 -2.474271 2 N s 57 2.206482 1 V dyy
59 2.207493 1 V dzz 4 -1.734776 1 V s
18 -1.270839 1 V px 134 -1.230418 2 N px
Vector 46 Occ=0.000000D+00 E= 1.788289D-01
MO Center= -2.7D-01, -9.7D-07, 2.1D-06, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.123851 1 V fxyz 83 -1.127741 1 V fxyy
85 1.128014 1 V fxzz 74 -0.071836 1 V fxyz
34 0.059144 1 V dyz 147 0.056512 2 N dyz
52 -0.055599 1 V dyz 40 0.052166 1 V dyz
64 0.047469 1 V fxyz 116 -0.037311 1 V gyyyz
Vector 47 Occ=0.000000D+00 E= 1.805596D-01
MO Center= -2.6D-01, -1.9D-05, 6.0D-05, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.255213 1 V fxyz 83 1.605245 1 V fxyy
85 -1.517813 1 V fxzz 7 -0.218450 1 V s
129 0.143675 2 N s 8 -0.119434 1 V s
53 0.094741 1 V dzz 57 0.074419 1 V dyy
54 0.065102 1 V dxx 33 0.064070 1 V dyy
Vector 48 Occ=0.000000D+00 E= 2.054668D-01
MO Center= -2.9D-01, 1.3D-05, -4.6D-05, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 1.939604 1 V fyyz 88 -1.414944 1 V fyzz
89 -0.644199 1 V fzzz 86 0.476766 1 V fyyy
16 -0.062671 1 V py 19 0.055349 1 V py
77 -0.052764 1 V fyyz 78 0.037932 1 V fyzz
67 0.028749 1 V fyyz
Vector 49 Occ=0.000000D+00 E= 2.066137D-01
MO Center= -2.9D-01, 1.5D-06, 3.6D-07, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.553287 1 V pz 20 -2.143636 1 V pz
88 2.009014 1 V fyzz 87 1.193236 1 V fyyz
16 -0.826823 1 V py 19 0.694080 1 V py
89 -0.696960 1 V fzzz 86 -0.572703 1 V fyyy
82 -0.193180 1 V fxxz 23 -0.126170 1 V pz
Vector 50 Occ=0.000000D+00 E= 2.304738D-01
MO Center= -9.4D-01, 3.5D-05, 5.0D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 22.308573 1 V s 8 10.129029 1 V s
51 -8.548341 1 V dyy 53 -8.557566 1 V dzz
48 -6.467984 1 V dxx 129 -6.163468 2 N s
54 -5.980473 1 V dxx 57 -6.001278 1 V dyy
59 -5.997567 1 V dzz 4 5.109813 1 V s
Vector 51 Occ=0.000000D+00 E= 2.344853D-01
MO Center= -3.4D-01, -1.8D-04, -5.3D-05, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 86.246133 1 V py 19 -71.944102 1 V py
17 28.220188 1 V pz 20 -23.540596 1 V pz
81 -7.978646 1 V fxxy 86 -7.705549 1 V fyyy
88 -7.707646 1 V fyzz 22 -4.311768 1 V py
25 -3.747247 1 V py 13 3.017325 1 V py
Vector 52 Occ=0.000000D+00 E= 2.352403D-01
MO Center= -3.3D-01, 1.4D-04, -4.1D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 86.399389 1 V pz 20 -72.055458 1 V pz
16 -28.271231 1 V py 19 23.577566 1 V py
82 -7.949228 1 V fxxz 87 -7.774655 1 V fyyz
89 -7.716374 1 V fzzz 23 -4.319853 1 V pz
26 -3.731159 1 V pz 14 3.027563 1 V pz
Vector 53 Occ=0.000000D+00 E= 2.608768D-01
MO Center= 4.3D-01, -3.6D-06, 1.1D-05, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 8.698106 2 N s 129 -5.897552 2 N s
4 -5.013535 1 V s 85 -3.900358 1 V fxzz
83 -3.872396 1 V fxyy 134 -3.761598 2 N px
15 2.486046 1 V px 5 2.303118 1 V s
36 2.209392 1 V dxx 24 -1.803368 1 V px
Vector 54 Occ=0.000000D+00 E= 3.126428D-01
MO Center= -2.4D-01, 8.8D-06, -2.6D-05, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.037863 1 V py 19 -11.182186 1 V py
17 4.536193 1 V pz 20 -3.613412 1 V pz
49 3.012363 1 V dxy 81 2.830890 1 V fxxy
86 -1.843264 1 V fyyy 88 -1.837865 1 V fyzz
135 -1.730570 2 N py 131 -1.068483 2 N py
Vector 55 Occ=0.000000D+00 E= 3.138443D-01
MO Center= -2.6D-01, 3.3D-05, -1.0D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 12.818894 1 V pz 20 -10.171528 1 V pz
16 -4.144702 1 V py 19 3.288743 1 V py
50 3.018187 1 V dxz 82 2.953453 1 V fxxz
87 -1.734327 1 V fyyz 89 -1.720864 1 V fzzz
136 -1.697965 2 N pz 132 -1.095102 2 N pz
Vector 56 Occ=0.000000D+00 E= 3.334310D-01
MO Center= -8.9D-01, -1.7D-06, 6.3D-06, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 9.588627 2 N s 4 -7.612749 1 V s
5 3.679547 1 V s 48 -3.046072 1 V dxx
24 -2.956350 1 V px 18 -2.760056 1 V px
35 -2.349456 1 V dzz 33 -2.325573 1 V dyy
80 -2.178684 1 V fxxx 36 2.035795 1 V dxx
Vector 57 Occ=0.000000D+00 E= 3.909554D-01
MO Center= -2.8D-01, 8.5D-06, -2.2D-05, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 5.898172 1 V dyz 34 4.590018 1 V dyz
116 -2.499946 1 V gyyyz 118 -2.498946 1 V gyzzz
109 -2.422002 1 V gxxyz 39 -2.167993 1 V dyy
41 2.168734 1 V dzz 52 -2.120035 1 V dyz
33 -1.687078 1 V dyy 35 1.687813 1 V dzz
Vector 58 Occ=0.000000D+00 E= 3.919472D-01
MO Center= -2.8D-01, 2.2D-06, -8.5D-06, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.331674 1 V dyz 34 3.370561 1 V dyz
41 -2.957433 1 V dzz 39 2.933902 1 V dyy
33 2.291558 1 V dyy 35 -2.292614 1 V dzz
116 -1.834656 1 V gyyyz 118 -1.832819 1 V gyzzz
109 -1.778842 1 V gxxyz 52 -1.559471 1 V dyz
Vector 59 Occ=0.000000D+00 E= 4.104529D-01
MO Center= -2.2D-01, 4.5D-06, -1.3D-05, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 7.647037 1 V dxy 16 -6.628078 1 V py
31 6.088632 1 V dxy 19 5.854410 1 V py
106 -3.138763 1 V gxxxy 111 -3.153097 1 V gxyyy
113 -3.153972 1 V gxyzz 38 2.488857 1 V dxz
49 -2.393554 1 V dxy 17 -2.157843 1 V pz
Vector 60 Occ=0.000000D+00 E= 4.137518D-01
MO Center= -2.1D-01, -7.1D-06, 2.1D-05, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 7.683048 1 V dxz 17 -6.574692 1 V pz
32 6.122980 1 V dxz 20 5.844191 1 V pz
112 -3.164447 1 V gxyyz 114 -3.168923 1 V gxzzz
107 -3.146915 1 V gxxxz 37 -2.500707 1 V dxy
50 -2.366164 1 V dxz 16 2.139220 1 V py
Vector 61 Occ=0.000000D+00 E= 5.071025D-01
MO Center= 1.3D+00, -3.9D-06, 1.2D-05, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 10.411682 1 V s 5 -5.988248 1 V s
7 5.351277 1 V s 133 -5.273228 2 N s
80 4.581664 1 V fxxx 51 -4.152161 1 V dyy
53 -4.172496 1 V dzz 48 -3.616857 1 V dxx
15 -3.504783 1 V px 85 2.902072 1 V fxzz
Vector 62 Occ=0.000000D+00 E= 5.707534D-01
MO Center= 1.2D+00, 5.4D-06, -1.7D-05, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 8.128645 2 N s 133 -6.747290 2 N s
125 -3.538664 2 N s 18 3.146253 1 V px
83 -2.160121 1 V fxyy 85 -2.164663 1 V fxzz
143 -1.890273 2 N dxx 24 1.833137 1 V px
36 1.773745 1 V dxx 146 -1.728676 2 N dyy
Vector 63 Occ=0.000000D+00 E= 6.084921D-01
MO Center= -1.1D+00, 1.0D-05, 1.1D-06, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.738916 1 V s 4 15.228962 1 V s
48 -13.079548 1 V dxx 51 -12.540955 1 V dyy
53 -12.546098 1 V dzz 5 -8.394340 1 V s
8 6.762584 1 V s 18 4.924584 1 V px
129 -4.431374 2 N s 57 -4.404932 1 V dyy
Vector 64 Occ=0.000000D+00 E= 6.332465D-01
MO Center= 4.1D-01, -7.9D-06, -5.3D-06, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 66.994170 1 V py 19 -49.019939 1 V py
17 21.681175 1 V pz 20 -15.863903 1 V pz
86 -10.219333 1 V fyyy 88 -10.219550 1 V fyzz
81 -9.806158 1 V fxxy 13 3.896739 1 V py
22 -3.750801 1 V py 87 -3.307235 1 V fyyz
Vector 65 Occ=0.000000D+00 E= 6.374199D-01
MO Center= 2.1D-01, 5.4D-05, -1.6D-04, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 72.186685 1 V pz 20 -52.987199 1 V pz
16 -23.395415 1 V py 19 17.173276 1 V py
87 -10.923719 1 V fyyz 89 -10.926236 1 V fzzz
82 -10.629903 1 V fxxz 14 4.146299 1 V pz
23 -4.032464 1 V pz 86 3.539908 1 V fyyy
Vector 66 Occ=0.000000D+00 E= 6.828663D-01
MO Center= 8.3D-01, -7.7D-07, 1.8D-06, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 48.788174 1 V py 19 -37.088801 1 V py
17 15.898923 1 V pz 20 -12.086177 1 V pz
81 -7.665179 1 V fxxy 86 -6.740646 1 V fyyy
88 -6.741421 1 V fyzz 22 -2.658510 1 V py
82 -2.497687 1 V fxxz 13 2.393009 1 V py
Vector 67 Occ=0.000000D+00 E= 6.951933D-01
MO Center= 1.0D+00, 7.0D-05, -2.2D-04, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 40.727890 1 V pz 20 -31.168401 1 V pz
16 -13.251132 1 V py 19 10.141021 1 V py
82 -6.425317 1 V fxxz 87 -5.528209 1 V fyyz
89 -5.531317 1 V fzzz 23 -2.207149 1 V pz
132 2.171120 2 N pz 81 2.090691 1 V fxxy
Vector 68 Occ=0.000000D+00 E= 7.269708D-01
MO Center= 6.5D-01, -8.6D-05, 2.6D-04, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 -10.526119 2 N s 4 9.905807 1 V s
7 5.578578 1 V s 83 5.501299 1 V fxyy
85 5.495342 1 V fxzz 5 -4.496914 1 V s
80 4.508055 1 V fxxx 15 -4.175745 1 V px
51 -3.907131 1 V dyy 53 -3.907479 1 V dzz
Vector 69 Occ=0.000000D+00 E= 9.044750D-01
MO Center= 9.4D-01, -1.8D-05, 5.5D-05, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.507605 1 V fxyz 109 -1.509102 1 V gxxyz
147 -1.276566 2 N dyz 40 0.855616 1 V dyz
74 -0.830009 1 V fxyz 34 0.728551 1 V dyz
83 -0.549366 1 V fxyy 85 0.549402 1 V fxzz
108 0.549942 1 V gxxyy 110 -0.549967 1 V gxxzz
Vector 70 Occ=0.000000D+00 E= 9.076389D-01
MO Center= 9.4D-01, -3.5D-05, 1.1D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.100048 1 V fxyz 109 -1.096974 1 V gxxyz
147 -0.928666 2 N dyz 83 0.801898 1 V fxyy
108 -0.779653 1 V gxxyy 110 0.725581 1 V gxxzz
85 -0.707484 1 V fxzz 148 0.648370 2 N dzz
146 -0.625856 2 N dyy 40 0.610386 1 V dyz
Vector 71 Occ=0.000000D+00 E= 1.033231D+00
MO Center= 3.1D-01, 1.8D-05, -5.4D-05, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.712039 1 V dxy 31 3.631755 1 V dxy
16 3.369321 1 V py 111 -2.080935 1 V gxyyy
113 -2.073125 1 V gxyzz 86 -1.767096 1 V fyyy
88 -1.773742 1 V fyzz 71 -1.712391 1 V fxxy
131 -1.541125 2 N py 144 1.289519 2 N dxy
Vector 72 Occ=0.000000D+00 E= 1.041703D+00
MO Center= 3.0D-01, -1.3D-06, 3.8D-06, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 3.573711 1 V dxz 32 3.493367 1 V dxz
17 3.024147 1 V pz 112 -2.016369 1 V gxyyz
114 -2.008134 1 V gxzzz 72 -1.710947 1 V fxxz
89 -1.700614 1 V fzzz 87 -1.692112 1 V fyyz
132 -1.551413 2 N pz 145 1.290334 2 N dxz
Vector 73 Occ=0.000000D+00 E= 1.054697D+00
MO Center= -3.3D-01, 3.5D-05, -1.1D-04, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 17.910881 1 V s 133 -14.638586 2 N s
129 -13.486008 2 N s 5 -7.752302 1 V s
18 7.506939 1 V px 30 4.813977 1 V dxx
51 -4.697001 1 V dyy 53 -4.705162 1 V dzz
80 4.335833 1 V fxxx 6 -4.095492 1 V s
Vector 74 Occ=0.000000D+00 E= 1.138940D+00
MO Center= -4.3D-01, -5.1D-05, 1.6D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.378433 1 V fxyz 109 -2.201801 1 V gxxyz
34 1.687153 1 V dyz 40 1.680899 1 V dyz
84 -1.379459 1 V fxyz 73 -1.196247 1 V fxyy
75 1.196241 1 V fxzz 116 -0.940671 1 V gyyyz
118 -0.935621 1 V gyzzz 108 0.779358 1 V gxxyy
Vector 75 Occ=0.000000D+00 E= 1.139095D+00
MO Center= -4.3D-01, -5.9D-05, 1.8D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 2.390201 1 V fxyz 73 1.687082 1 V fxyy
75 -1.688346 1 V fxzz 109 -1.566443 1 V gxxyz
34 1.197774 1 V dyz 40 1.193543 1 V dyz
108 -1.110810 1 V gxxyy 110 1.100831 1 V gxxzz
84 -0.975116 1 V fxyz 35 -0.873596 1 V dzz
Vector 76 Occ=0.000000D+00 E= 1.145640D+00
MO Center= -3.1D-01, 8.8D-05, -2.7D-04, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.165491 1 V fyyz 78 -1.587748 1 V fyzz
87 -1.046316 1 V fyyz 88 0.755214 1 V fyzz
79 -0.724663 1 V fzzz 76 0.520512 1 V fyyy
89 0.346222 1 V fzzz 112 -0.301846 1 V gxyyz
86 -0.260590 1 V fyyy 111 -0.174956 1 V gxyyy
Vector 77 Occ=0.000000D+00 E= 1.145897D+00
MO Center= -3.1D-01, 9.1D-05, -2.8D-04, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.170939 1 V fyzz 77 1.571517 1 V fyyz
88 -1.037327 1 V fyzz 87 -0.787858 1 V fyyz
76 -0.719457 1 V fyyy 79 -0.536913 1 V fzzz
86 0.356614 1 V fyyy 112 -0.260985 1 V gxyyz
113 -0.243396 1 V gxyzz 89 0.228966 1 V fzzz
Vector 78 Occ=0.000000D+00 E= 1.172776D+00
MO Center= -5.6D-01, 8.8D-06, -2.9D-05, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 9.229534 1 V dxy 37 9.173614 1 V dxy
106 -6.751424 1 V gxxxy 16 -6.520896 1 V py
111 -5.971091 1 V gxyyy 113 -5.974742 1 V gxyzz
19 5.148972 1 V py 32 3.001168 1 V dxz
38 2.982989 1 V dxz 43 2.611724 1 V dxy
Vector 79 Occ=0.000000D+00 E= 1.174370D+00
MO Center= -5.5D-01, -3.9D-06, 1.6D-05, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 9.289376 1 V dxz 38 9.233522 1 V dxz
107 -6.752499 1 V gxxxz 17 -6.543154 1 V pz
112 -6.013366 1 V gxyyz 114 -6.022717 1 V gxzzz
20 5.263718 1 V pz 31 -3.020616 1 V dxy
37 -3.002449 1 V dxy 44 2.628214 1 V dxz
Vector 80 Occ=0.000000D+00 E= 1.181740D+00
MO Center= -1.7D-01, -3.9D-05, 1.2D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 7.482077 1 V dyz 40 7.307755 1 V dyz
116 -5.212813 1 V gyyyz 118 -5.221132 1 V gyzzz
109 -5.104295 1 V gxxyz 33 -2.746440 1 V dyy
35 2.746439 1 V dzz 39 -2.682529 1 V dyy
41 2.682366 1 V dzz 46 2.073446 1 V dyz
Vector 81 Occ=0.000000D+00 E= 1.182388D+00
MO Center= -1.7D-01, -4.6D-05, 1.4D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 5.495298 1 V dyz 40 5.368687 1 V dyz
118 -3.845859 1 V gyzzz 116 -3.816133 1 V gyyyz
33 3.736758 1 V dyy 35 -3.748595 1 V dzz
109 -3.748129 1 V gxxyz 41 -3.686934 1 V dzz
39 3.625945 1 V dyy 115 -2.608463 1 V gyyyy
Vector 82 Occ=0.000000D+00 E= 1.211970D+00
MO Center= -6.8D-03, 2.2D-05, -6.6D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 11.880341 1 V s 5 -5.446048 1 V s
129 -5.333695 2 N s 30 5.210670 1 V dxx
36 4.420841 1 V dxx 51 -4.276975 1 V dyy
53 -4.271379 1 V dzz 133 -4.233697 2 N s
41 -4.036035 1 V dzz 39 -4.014201 1 V dyy
Vector 83 Occ=0.000000D+00 E= 1.379694D+00
MO Center= -2.5D-01, 2.8D-06, -8.7D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 5.238690 1 V gxyyz 113 -3.835048 1 V gxyzz
114 -1.754695 1 V gxzzz 111 1.252420 1 V gxyyy
97 -0.412492 1 V gxyyz 98 0.299004 1 V gxyzz
99 0.137107 1 V gxzzz 77 0.109059 1 V fyyz
96 -0.100812 1 V gxyyy 78 -0.084006 1 V fyzz
Vector 84 Occ=0.000000D+00 E= 1.380110D+00
MO Center= -2.5D-01, 2.3D-06, -7.1D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 5.246162 1 V gxyzz 112 3.811219 1 V gxyyz
111 -1.747054 1 V gxyyy 114 -1.276117 1 V gxzzz
98 -0.412435 1 V gxyzz 97 -0.297984 1 V gxyyz
96 0.136747 1 V gxyyy 78 0.116553 1 V fyzz
99 0.101528 1 V gxzzz 87 -0.086811 1 V fyyz
Vector 85 Occ=0.000000D+00 E= 1.395892D+00
MO Center= -2.8D-01, -9.4D-06, 2.9D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.357793 1 V gyyzz 116 0.982234 1 V gyyyz
118 -0.955879 1 V gyzzz 115 -0.729598 1 V gyyyy
119 -0.720172 1 V gzzzz 102 -0.338325 1 V gyyzz
103 0.079304 1 V gyzzz 101 -0.072430 1 V gyyyz
104 0.059396 1 V gzzzz 100 0.056949 1 V gyyyy
Vector 86 Occ=0.000000D+00 E= 1.396020D+00
MO Center= -2.8D-01, -8.7D-06, 2.7D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 2.914984 1 V gyyyz 118 -2.892177 1 V gyzzz
117 -1.432690 1 V gyyzz 115 0.260691 1 V gyyyy
119 0.244687 1 V gzzzz 103 0.230270 1 V gyzzz
101 -0.224277 1 V gyyyz 4 0.182785 1 V s
7 0.141530 1 V s 102 0.132942 1 V gyyzz
Vector 87 Occ=0.000000D+00 E= 1.425289D+00
MO Center= -3.0D-01, -2.3D-05, 7.3D-05, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 21.345458 1 V s 7 18.009304 1 V s
48 -14.706122 1 V dxx 51 -14.362178 1 V dyy
53 -14.366478 1 V dzz 39 -11.159822 1 V dyy
41 -11.133848 1 V dzz 6 -10.656934 1 V s
36 -10.150781 1 V dxx 5 -8.224248 1 V s
Vector 88 Occ=0.000000D+00 E= 1.449321D+00
MO Center= 7.0D-02, -1.8D-07, 5.7D-07, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.261452 1 V gxyyy 113 3.238778 1 V gxyzz
19 2.991792 1 V py 31 -1.743545 1 V dxy
37 -1.750438 1 V dxy 16 -1.615882 1 V py
81 -1.394817 1 V fxxy 71 1.229621 1 V fxxy
144 1.137475 2 N dxy 112 1.084718 1 V gxyyz
Vector 89 Occ=0.000000D+00 E= 1.452193D+00
MO Center= 7.5D-02, -4.8D-06, 1.5D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.231927 1 V gxyyz 114 3.214366 1 V gxzzz
20 2.968014 1 V pz 17 -1.697138 1 V pz
32 -1.681295 1 V dxz 38 -1.688341 1 V dxz
82 -1.331793 1 V fxxz 72 1.242230 1 V fxxz
145 1.143633 2 N dxz 111 -1.055034 1 V gxyyy
Vector 90 Occ=0.000000D+00 E= 1.459371D+00
MO Center= -6.2D-01, 9.1D-06, -2.8D-05, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 11.523697 1 V px 80 -9.486805 1 V fxxx
83 -8.327393 1 V fxyy 85 -8.324721 1 V fxzz
15 6.459230 1 V px 12 5.158673 1 V px
36 -4.892323 1 V dxx 7 4.567624 1 V s
4 4.269203 1 V s 73 -4.268971 1 V fxyy
Vector 91 Occ=0.000000D+00 E= 1.540809D+00
MO Center= -2.8D-01, 1.9D-05, -4.2D-05, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 16.177239 1 V pz 82 -9.351067 1 V fxxz
87 -9.226296 1 V fyyz 89 -9.228318 1 V fzzz
19 -7.593699 1 V py 14 5.460252 1 V pz
72 -4.509293 1 V fxxz 77 -4.380915 1 V fyyz
79 -4.377671 1 V fzzz 81 4.389900 1 V fxxy
Vector 92 Occ=0.000000D+00 E= 1.540839D+00
MO Center= -2.8D-01, -4.4D-06, -4.3D-06, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 16.157873 1 V py 81 -9.346622 1 V fxxy
86 -9.216499 1 V fyyy 88 -9.216500 1 V fyzz
20 7.588680 1 V pz 13 5.456541 1 V py
71 -4.518630 1 V fxxy 76 -4.376054 1 V fyyy
78 -4.375728 1 V fyzz 82 -4.389268 1 V fxxz
Vector 93 Occ=0.000000D+00 E= 1.572279D+00
MO Center= 4.3D-02, 1.2D-06, -3.6D-06, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.641599 1 V gxxyz 108 -2.058640 1 V gxxyy
110 2.058586 1 V gxxzz 116 -1.269522 1 V gyyyz
118 -1.260274 1 V gyzzz 147 -1.023472 2 N dyz
40 0.619358 1 V dyz 74 0.612279 1 V fxyz
34 0.557679 1 V dyz 84 0.502307 1 V fxyz
Vector 94 Occ=0.000000D+00 E= 1.572968D+00
MO Center= 4.6D-02, 3.7D-06, -1.1D-05, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.113488 1 V gxxyz 108 2.844984 1 V gxxyy
110 -2.791483 1 V gxxzz 116 -0.941124 1 V gyyyz
118 -0.906915 1 V gyzzz 147 -0.748927 2 N dyz
115 -0.649578 1 V gyyyy 119 0.616556 1 V gzzzz
146 -0.522167 2 N dyy 148 0.504044 2 N dzz
Vector 95 Occ=0.000000D+00 E= 1.723936D+00
MO Center= 4.4D-01, -2.0D-06, 6.4D-06, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 11.493004 1 V px 133 -9.671206 2 N s
36 9.377098 1 V dxx 30 8.521629 1 V dxx
4 6.859705 1 V s 83 -6.330092 1 V fxyy
85 -6.330288 1 V fxzz 5 -4.870389 1 V s
12 4.542653 1 V px 15 4.364834 1 V px
Vector 96 Occ=0.000000D+00 E= 1.879978D+00
MO Center= 7.9D-01, -5.8D-06, 1.8D-05, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 21.366630 2 N s 133 19.352226 2 N s
4 -19.002989 1 V s 30 -13.248673 1 V dxx
18 -10.795060 1 V px 36 -10.242477 1 V dxx
130 -8.619700 2 N px 6 6.657571 1 V s
5 5.931816 1 V s 12 -5.688363 1 V px
Vector 97 Occ=0.000000D+00 E= 1.953390D+00
MO Center= 4.8D-01, 8.4D-07, -8.5D-07, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 11.559326 1 V py 16 -9.235105 1 V py
20 3.767639 1 V pz 106 3.770812 1 V gxxxy
37 3.212115 1 V dxy 111 -3.054012 1 V gxyyy
113 -3.051602 1 V gxyzz 17 -3.010073 1 V pz
31 2.879191 1 V dxy 144 2.870838 2 N dxy
Vector 98 Occ=0.000000D+00 E= 1.954298D+00
MO Center= 1.4D+00, 2.4D-04, -7.5D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 11.036656 2 N s 143 -4.363258 2 N dxx
125 -4.275889 2 N s 4 -3.974112 1 V s
105 3.895287 1 V gxxxx 133 -3.907494 2 N s
5 3.154865 1 V s 146 -3.019398 2 N dyy
148 -3.018502 2 N dzz 36 -2.887871 1 V dxx
Vector 99 Occ=0.000000D+00 E= 1.957281D+00
MO Center= 4.8D-01, -2.3D-04, 7.0D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 11.482043 1 V pz 17 -9.178235 1 V pz
107 3.787338 1 V gxxxz 19 -3.742487 1 V py
38 3.186060 1 V dxz 112 -3.035916 1 V gxyyz
114 -3.032419 1 V gxzzz 16 2.991589 1 V py
145 2.875223 2 N dxz 32 2.852809 1 V dxz
Vector 100 Occ=0.000000D+00 E= 2.497183D+00
MO Center= 1.5D-01, -4.3D-07, 1.2D-06, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 32.764485 2 N s 133 27.377843 2 N s
30 -22.644981 1 V dxx 18 -22.239223 1 V px
36 -21.534646 1 V dxx 4 -16.046315 1 V s
12 -10.749227 1 V px 130 -9.646040 2 N px
48 -9.474387 1 V dxx 15 -8.524067 1 V px
Vector 101 Occ=0.000000D+00 E= 2.709496D+00
MO Center= -3.4D-01, 1.4D-06, -4.2D-06, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 38.565043 1 V s 5 -24.442741 1 V s
51 -18.317381 1 V dyy 53 -18.316358 1 V dzz
48 -16.742853 1 V dxx 7 16.356539 1 V s
39 -12.477042 1 V dyy 41 -12.483083 1 V dzz
36 -9.294031 1 V dxx 6 -8.354611 1 V s
Vector 102 Occ=0.000000D+00 E= 3.210440D+00
MO Center= -3.1D-01, -1.2D-07, 2.5D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 -4.563578 1 V gxxxy 37 4.408374 1 V dxy
31 4.291711 1 V dxy 111 -4.177002 1 V gxyyy
113 -4.177402 1 V gxyzz 107 -1.484403 1 V gxxxz
38 1.433931 1 V dxz 32 1.395985 1 V dxz
112 -1.358291 1 V gxyyz 114 -1.358842 1 V gxzzz
Vector 103 Occ=0.000000D+00 E= 3.211124D+00
MO Center= -3.1D-01, -3.3D-05, 1.0D-04, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -4.572975 1 V gxxxz 38 4.413220 1 V dxz
32 4.295164 1 V dxz 112 -4.177338 1 V gxyyz
114 -4.178467 1 V gxzzz 106 1.487465 1 V gxxxy
37 -1.435490 1 V dxy 31 -1.397088 1 V dxy
111 1.358650 1 V gxyyy 113 1.360212 1 V gxyzz
Vector 104 Occ=0.000000D+00 E= 3.224625D+00
MO Center= -1.9D-01, 3.7D-05, -1.1D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 6.693638 1 V s 129 -6.088426 2 N s
30 4.200965 1 V dxx 41 -3.754301 1 V dzz
117 3.760838 1 V gyyzz 36 3.564360 1 V dxx
105 -3.509859 1 V gxxxx 39 -3.315436 1 V dyy
5 -3.227692 1 V s 18 2.768279 1 V px
Vector 105 Occ=0.000000D+00 E= 3.235611D+00
MO Center= -2.8D-01, 2.4D-06, -5.5D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.538922 1 V dyz 34 3.456661 1 V dyz
109 -3.453078 1 V gxxyz 116 -3.404797 1 V gyyyz
118 -3.404697 1 V gyzzz 39 -1.483897 1 V dyy
33 -1.441546 1 V dyy 41 1.432914 1 V dzz
108 1.420766 1 V gxxyy 110 -1.425299 1 V gxxzz
Vector 106 Occ=0.000000D+00 E= 3.235631D+00
MO Center= -2.8D-01, -9.3D-07, 1.1D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 2.900398 1 V dyz 34 2.832640 1 V dyz
109 -2.829976 1 V gxxyz 116 -2.790005 1 V gyyyz
118 -2.789730 1 V gyzzz 39 2.186614 1 V dyy
33 2.003615 1 V dyy 115 -1.920435 1 V gyyyy
110 1.752501 1 V gxxzz 108 -1.675577 1 V gxxyy
Vector 107 Occ=0.000000D+00 E= 3.424250D+00
MO Center= -2.7D-01, 2.8D-05, -8.6D-05, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 27.364318 1 V pz 20 -10.778448 1 V pz
16 -8.949570 1 V py 14 7.094718 1 V pz
72 -7.043832 1 V fxxz 77 -6.919139 1 V fyyz
79 -6.918589 1 V fzzz 82 -6.571240 1 V fxxz
87 -6.488925 1 V fyyz 89 -6.489044 1 V fzzz
Vector 108 Occ=0.000000D+00 E= 3.425745D+00
MO Center= -2.6D-01, -1.3D-06, 4.2D-06, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 27.367467 1 V py 19 -10.797227 1 V py
17 8.950918 1 V pz 13 7.090501 1 V py
71 -7.042566 1 V fxxy 76 -6.914867 1 V fyyy
78 -6.914359 1 V fyzz 81 -6.566230 1 V fxxy
86 -6.481710 1 V fyyy 88 -6.481837 1 V fyzz
Vector 109 Occ=0.000000D+00 E= 3.431351D+00
MO Center= -3.1D-01, -3.1D-05, 9.4D-05, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 8.989131 1 V px 70 -8.128493 1 V fxxx
73 -7.524633 1 V fxyy 75 -7.525092 1 V fxzz
12 7.366200 1 V px 15 6.571995 1 V px
83 -5.690418 1 V fxyy 85 -5.691026 1 V fxzz
80 -5.254951 1 V fxxx 21 3.669674 1 V px
Vector 110 Occ=0.000000D+00 E= 3.761491D+00
MO Center= 1.2D+00, 2.1D-08, -5.7D-08, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.969059 1 V gxxxy 16 1.817263 1 V py
127 -1.678454 2 N py 123 1.219929 2 N py
37 -0.928759 1 V dxy 31 -0.800035 1 V dxy
131 0.771664 2 N py 86 -0.763251 1 V fyyy
88 -0.763396 1 V fyzz 81 -0.700286 1 V fxxy
Vector 111 Occ=0.000000D+00 E= 3.785721D+00
MO Center= 1.2D+00, -2.4D-06, 7.2D-06, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.934215 1 V gxxxz 17 1.765385 1 V pz
128 -1.670215 2 N pz 124 1.222318 2 N pz
38 -0.912965 1 V dxz 32 -0.784494 1 V dxz
132 0.770124 2 N pz 87 -0.740625 1 V fyyz
89 -0.740909 1 V fzzz 82 -0.678703 1 V fxxz
Vector 112 Occ=0.000000D+00 E= 4.517734D+00
MO Center= 2.4D-01, 3.1D-06, -9.4D-06, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 4.180575 1 V s 5 -3.622629 1 V s
93 2.283092 1 V gxxyy 95 2.253477 1 V gxxzz
129 1.754500 2 N s 126 1.527508 2 N px
105 1.382007 1 V gxxxx 51 -1.374324 1 V dyy
53 -1.373902 1 V dzz 6 1.277946 1 V s
Vector 113 Occ=0.000000D+00 E= 4.611247D+00
MO Center= 1.3D+00, -2.3D-06, 6.9D-06, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.582082 2 N dyz 147 -0.882275 2 N dyz
94 0.702363 1 V gxxyz 140 -0.576777 2 N dyy
142 0.576793 2 N dzz 84 0.363664 1 V fxyz
40 0.339307 1 V dyz 146 0.321656 2 N dyy
148 -0.321653 2 N dzz 34 0.296584 1 V dyz
Vector 114 Occ=0.000000D+00 E= 4.619233D+00
MO Center= 1.3D+00, -2.9D-06, 8.8D-06, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.143945 1 V s 141 -1.145248 2 N dyz
4 -0.991507 1 V s 140 -0.807938 2 N dyy
142 0.762739 2 N dzz 147 0.638890 2 N dyz
6 -0.539289 1 V s 94 -0.529065 1 V gxxyz
48 0.495845 1 V dxx 148 -0.440633 2 N dzz
Vector 115 Occ=0.000000D+00 E= 4.638534D+00
MO Center= -2.8D-01, 2.4D-06, -7.4D-06, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.434389 1 V fxyz 63 1.663947 1 V fxyy
65 -1.663270 1 V fxzz 74 -1.107513 1 V fxyz
75 0.769652 1 V fxzz 73 -0.744040 1 V fxyy
84 0.397854 1 V fxyz 83 0.295006 1 V fxyy
85 -0.248808 1 V fxzz 94 -0.207019 1 V gxxyz
Vector 116 Occ=0.000000D+00 E= 4.638659D+00
MO Center= -2.9D-01, 2.2D-06, -6.7D-06, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.334357 1 V fxyz 74 -1.519660 1 V fxyz
63 -1.219789 1 V fxyy 65 1.219790 1 V fxzz
73 0.555901 1 V fxyy 75 -0.555952 1 V fxzz
84 0.533459 1 V fxyz 94 -0.305152 1 V gxxyz
83 -0.195215 1 V fxyy 85 0.195119 1 V fxzz
Vector 117 Occ=0.000000D+00 E= 4.672130D+00
MO Center= -2.9D-01, -5.2D-07, 1.6D-06, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.049507 1 V fyyz 68 -1.497686 1 V fyzz
77 -0.924490 1 V fyyz 69 -0.684334 1 V fzzz
78 0.677491 1 V fyzz 66 0.495580 1 V fyyy
87 0.334965 1 V fyyz 79 0.309354 1 V fzzz
88 -0.243372 1 V fyzz 76 -0.222114 1 V fyyy
Vector 118 Occ=0.000000D+00 E= 4.672154D+00
MO Center= -2.9D-01, -5.2D-07, 1.6D-06, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.051889 1 V fyzz 67 1.490119 1 V fyyz
78 -0.926786 1 V fyzz 66 -0.681898 1 V fyyy
77 -0.670483 1 V fyyz 69 -0.503107 1 V fzzz
88 0.334645 1 V fyzz 76 0.307100 1 V fyyy
87 0.244639 1 V fyyz 79 0.229154 1 V fzzz
Vector 119 Occ=0.000000D+00 E= 4.719875D+00
MO Center= 6.8D-01, -8.1D-07, 2.5D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 3.655391 1 V py 16 -2.137946 1 V py
144 1.580390 2 N dxy 138 -1.484571 2 N dxy
61 -1.395589 1 V fxxy 31 1.260091 1 V dxy
20 1.191864 1 V pz 96 -1.129694 1 V gxyyy
98 -1.133121 1 V gxyzz 37 1.078084 1 V dxy
Vector 120 Occ=0.000000D+00 E= 4.730799D+00
MO Center= 5.2D-01, -3.7D-06, 1.1D-05, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 3.709019 1 V pz 17 -2.290952 1 V pz
62 -1.568873 1 V fxxz 145 1.525361 2 N dxz
139 -1.361941 2 N dxz 19 -1.209354 1 V py
32 1.169596 1 V dxz 97 -1.145699 1 V gxyyz
99 -1.150169 1 V gxzzz 92 1.019434 1 V gxxxz
Vector 121 Occ=0.000000D+00 E= 4.792980D+00
MO Center= 9.6D-01, -3.1D-06, 9.4D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -26.737191 1 V s 4 26.040470 1 V s
6 10.927977 1 V s 48 -10.830869 1 V dxx
51 -9.602541 1 V dyy 53 -9.602655 1 V dzz
7 6.258729 1 V s 117 5.554718 1 V gyyzz
108 4.970930 1 V gxxyy 110 4.949585 1 V gxxzz
Vector 122 Occ=0.000000D+00 E= 4.831059D+00
MO Center= 3.4D-01, 6.6D-06, -2.0D-05, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.999396 1 V py 61 1.962205 1 V fxxy
71 -1.446742 1 V fxxy 19 -1.186086 1 V py
138 -1.158941 2 N dxy 106 -0.957684 1 V gxxxy
31 0.693219 1 V dxy 17 0.651900 1 V pz
62 0.639765 1 V fxxz 37 0.571210 1 V dxy
Vector 123 Occ=0.000000D+00 E= 4.839446D+00
MO Center= 4.8D-01, 1.3D-05, -3.8D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.826151 1 V pz 62 1.832713 1 V fxxz
72 -1.369296 1 V fxxz 139 -1.286270 2 N dxz
107 -1.009368 1 V gxxxz 20 -0.898105 1 V pz
32 0.786081 1 V dxz 38 0.644197 1 V dxz
16 -0.595420 1 V py 61 -0.597569 1 V fxxy
Vector 124 Occ=0.000000D+00 E= 4.930154D+00
MO Center= -2.8D-01, -6.9D-08, 2.0D-07, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.717453 1 V gxyyz 98 -4.143265 1 V gxyzz
112 -2.278524 1 V gxyyz 99 -1.907845 1 V gxzzz
113 1.655074 1 V gxyzz 96 1.374693 1 V gxyyy
114 0.761685 1 V gxzzz 111 -0.544936 1 V gxyyy
67 0.025180 1 V fyyz
Vector 125 Occ=0.000000D+00 E= 4.930224D+00
MO Center= -2.8D-01, -6.5D-08, 2.0D-07, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 5.721594 1 V gxyzz 97 4.130431 1 V gxyyz
113 -2.282829 1 V gxyzz 96 -1.903696 1 V gxyyy
112 -1.642832 1 V gxyyz 99 -1.387521 1 V gxzzz
111 0.757743 1 V gxyyy 114 0.557443 1 V gxzzz
17 0.026550 1 V pz 68 0.026497 1 V fyzz
Vector 126 Occ=0.000000D+00 E= 4.952211D+00
MO Center= -2.8D-01, -1.0D-06, 3.3D-06, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 4.108361 1 V gyyzz 103 -1.894108 1 V gyzzz
101 1.845243 1 V gyyyz 117 -1.650066 1 V gyyzz
118 0.758485 1 V gyzzz 116 -0.733051 1 V gyyyz
104 -0.701630 1 V gzzzz 100 -0.694692 1 V gyyyy
119 0.274648 1 V gzzzz 115 0.270929 1 V gyyyy
Vector 127 Occ=0.000000D+00 E= 4.952226D+00
MO Center= -2.8D-01, -1.1D-06, 3.2D-06, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 -2.788015 1 V gyyzz 103 -2.761710 1 V gyzzz
101 2.742851 1 V gyyyz 117 1.124968 1 V gyyzz
118 1.102679 1 V gyzzz 116 -1.093008 1 V gyyyz
104 0.488092 1 V gzzzz 100 0.463316 1 V gyyyy
119 -0.189714 1 V gzzzz 115 -0.176887 1 V gyyyy
Vector 128 Occ=0.000000D+00 E= 4.963958D+00
MO Center= -2.4D-01, -4.7D-06, 1.4D-05, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 6.134436 1 V gxxyz 109 -2.772068 1 V gxxyz
93 -2.220368 1 V gxxyy 95 2.221809 1 V gxxzz
101 -1.031516 1 V gyyyz 108 1.003858 1 V gxxyy
110 -1.003475 1 V gxxzz 103 -0.989099 1 V gyzzz
116 0.550510 1 V gyyyz 118 0.533491 1 V gyzzz
Vector 129 Occ=0.000000D+00 E= 4.964040D+00
MO Center= -2.4D-01, -6.5D-06, 2.0D-05, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.439912 1 V gxxyz 93 3.106245 1 V gxxyy
95 -3.025402 1 V gxxzz 109 -2.007545 1 V gxxyz
110 1.470820 1 V gxxzz 108 -1.301627 1 V gxxyy
101 -0.802503 1 V gyyyz 103 -0.659712 1 V gyzzz
104 0.523675 1 V gzzzz 100 -0.485985 1 V gyyyy
Vector 130 Occ=0.000000D+00 E= 5.050447D+00
MO Center= -1.3D-01, -3.9D-08, 7.9D-08, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 3.478263 1 V py 91 -3.424849 1 V gxxxy
16 -2.788032 1 V py 96 2.292080 1 V gxyyy
98 2.277440 1 V gxyzz 111 -1.891255 1 V gxyyy
113 -1.885474 1 V gxyzz 106 1.875984 1 V gxxxy
37 1.307944 1 V dxy 31 1.296896 1 V dxy
Vector 131 Occ=0.000000D+00 E= 5.051005D+00
MO Center= -1.2D-01, 8.1D-07, -2.5D-06, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 3.503711 1 V pz 92 -3.417099 1 V gxxxz
17 -2.791064 1 V pz 97 2.291247 1 V gxyyz
99 2.269376 1 V gxzzz 112 -1.898814 1 V gxyyz
114 -1.890274 1 V gxzzz 107 1.858051 1 V gxxxz
38 1.327745 1 V dxz 32 1.320889 1 V dxz
Vector 132 Occ=0.000000D+00 E= 5.104823D+00
MO Center= -7.6D-02, -2.0D-06, 6.1D-06, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 6.261138 2 N s 5 -5.343477 1 V s
18 -4.641571 1 V px 108 4.409733 1 V gxxyy
110 4.395525 1 V gxxzz 30 -3.972620 1 V dxx
48 -3.925017 1 V dxx 36 -3.903475 1 V dxx
4 3.063235 1 V s 6 2.751021 1 V s
Vector 133 Occ=0.000000D+00 E= 5.260284D+00
MO Center= 2.0D-01, -9.6D-08, 3.0D-07, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 45.434003 1 V s 5 -38.262742 1 V s
51 -15.528563 1 V dyy 53 -15.528273 1 V dzz
48 -13.362296 1 V dxx 7 10.348311 1 V s
18 9.923905 1 V px 6 9.445344 1 V s
117 8.650765 1 V gyyzz 108 7.867218 1 V gxxyy
Vector 134 Occ=0.000000D+00 E= 5.817600D+00
MO Center= 5.3D-01, 1.1D-06, -3.2D-06, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 14.196809 1 V s 5 -12.857661 1 V s
129 -5.955849 2 N s 6 4.859483 1 V s
51 -4.556795 1 V dyy 53 -4.556799 1 V dzz
48 -4.275750 1 V dxx 117 3.636347 1 V gyyzz
36 3.520592 1 V dxx 70 -3.512700 1 V fxxx
Vector 135 Occ=0.000000D+00 E= 8.733339D+00
MO Center= -2.5D-01, 3.7D-06, -1.1D-05, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 7.659235 1 V px 70 -4.678105 1 V fxxx
73 -4.671016 1 V fxyy 75 -4.671450 1 V fxzz
18 3.695107 1 V px 15 3.194492 1 V px
21 2.969762 1 V px 60 -2.790885 1 V fxxx
63 -2.789515 1 V fxyy 65 -2.788456 1 V fxzz
Vector 136 Occ=0.000000D+00 E= 8.739988D+00
MO Center= -2.8D-01, -3.5D-06, 1.1D-05, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 20.951767 1 V pz 20 -12.197633 1 V pz
14 7.576440 1 V pz 16 -6.830698 1 V py
72 -4.259494 1 V fxxz 77 -4.240571 1 V fyyz
79 -4.240663 1 V fzzz 19 3.976672 1 V py
82 -3.279323 1 V fxxz 87 -3.282959 1 V fyyz
Vector 137 Occ=0.000000D+00 E= 8.743581D+00
MO Center= -2.8D-01, 1.3D-08, -2.8D-08, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 20.946822 1 V py 19 -12.195825 1 V py
13 7.575051 1 V py 17 6.829148 1 V pz
71 -4.257892 1 V fxxy 76 -4.239330 1 V fyyy
78 -4.239398 1 V fyzz 20 -3.976123 1 V pz
81 -3.278158 1 V fxxy 86 -3.281715 1 V fyyy
Vector 138 Occ=0.000000D+00 E= 1.006780D+01
MO Center= -2.8D-01, 1.3D-06, -3.4D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 13.494100 1 V dyz 94 -9.054950 1 V gxxyz
101 -9.061821 1 V gyyyz 103 -9.062212 1 V gyzzz
46 -8.983650 1 V dyz 109 -6.666302 1 V gxxyz
116 -6.650197 1 V gyyyz 118 -6.650349 1 V gyzzz
35 -4.133319 1 V dzz 33 4.084861 1 V dyy
Vector 139 Occ=0.000000D+00 E= 1.006789D+01
MO Center= -2.8D-01, 8.5D-07, -3.2D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 8.217848 1 V dyz 33 -6.737030 1 V dyy
35 6.756971 1 V dzz 94 -5.514614 1 V gxxyz
101 -5.518867 1 V gyyyz 103 -5.518845 1 V gyzzz
46 -5.471182 1 V dyz 93 4.527795 1 V gxxyy
95 -4.527164 1 V gxxzz 100 4.526150 1 V gyyyy
Vector 140 Occ=0.000000D+00 E= 1.007971D+01
MO Center= -2.9D-01, -1.4D-06, 4.3D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 15.267209 1 V dxz 92 -10.115757 1 V gxxxz
97 -10.144673 1 V gxyyz 99 -10.144892 1 V gxzzz
44 -9.975314 1 V dxz 107 -7.745140 1 V gxxxz
112 -7.529069 1 V gxyyz 114 -7.529277 1 V gxzzz
31 -4.987566 1 V dxy 91 3.304666 1 V gxxxy
Vector 141 Occ=0.000000D+00 E= 1.008165D+01
MO Center= -2.9D-01, -1.0D-06, 3.1D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 15.267661 1 V dxy 91 -10.115680 1 V gxxxy
96 -10.144924 1 V gxyyy 98 -10.145244 1 V gxyzz
43 -9.975220 1 V dxy 106 -7.746171 1 V gxxxy
111 -7.528987 1 V gxyyy 113 -7.528959 1 V gxyzz
32 4.987717 1 V dxz 92 -3.304640 1 V gxxxz
Vector 142 Occ=0.000000D+00 E= 1.056448D+01
MO Center= -2.9D-01, 8.9D-08, -2.7D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 11.535992 1 V dxx 102 7.248804 1 V gyyzz
42 -6.562725 1 V dxx 90 -6.012295 1 V gxxxx
33 -5.577479 1 V dyy 35 -5.543657 1 V dzz
117 5.405816 1 V gyyzz 129 -5.334829 2 N s
105 -4.672220 1 V gxxxx 4 4.334065 1 V s
Vector 143 Occ=0.000000D+00 E= 1.194918D+01
MO Center= -2.9D-01, -1.2D-07, 3.5D-07, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 26.692730 1 V s 5 -21.889951 1 V s
4 20.751620 1 V s 30 16.922232 1 V dxx
33 14.814681 1 V dyy 35 14.804262 1 V dzz
36 11.214577 1 V dxx 39 9.536896 1 V dyy
41 9.535712 1 V dzz 93 -8.518158 1 V gxxyy
Vector 144 Occ=0.000000D+00 E= 1.258679D+01
MO Center= 1.4D+00, -1.6D-08, 5.0D-08, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 8.281401 2 N s 125 6.930317 2 N s
140 -3.225730 2 N dyy 142 -3.225755 2 N dzz
137 -3.203294 2 N dxx 146 -2.603146 2 N dyy
148 -2.603276 2 N dzz 143 -2.329025 2 N dxx
4 -2.184546 1 V s 18 -1.920737 1 V px
Vector 145 Occ=0.000000D+00 E= 5.019868D+01
MO Center= 1.3D+00, 6.1D-09, -1.8D-08, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 10.933537 1 V s 129 8.968315 2 N s
4 6.462146 1 V s 33 6.482024 1 V dyy
35 6.482056 1 V dzz 3 -5.618636 1 V s
2 -5.321890 1 V s 125 5.233755 2 N s
30 4.374959 1 V dxx 121 -4.315896 2 N s
Vector 146 Occ=0.000000D+00 E= 5.083373D+01
MO Center= -2.0D-01, -2.2D-09, 6.4D-09, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 43.590071 1 V s 4 41.680871 1 V s
30 29.589149 1 V dxx 33 27.891503 1 V dyy
35 27.891799 1 V dzz 2 -21.577362 1 V s
3 -21.422700 1 V s 5 -15.120834 1 V s
93 -10.679444 1 V gxxyy 95 -10.679657 1 V gxxzz
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 8 9 10
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 14 12 13 18 17 15 19 16 20
overlap 0.999 0.993 0.983 0.984 0.987 0.979 0.973 0.967 0.982 0.978
alpha 21 22 23 24 25 26 27 28 29 30
beta 22 21 23 24 27 28 26 25 30 29
overlap 0.961 0.993 0.991 0.996 0.990 0.983 0.982 0.946 0.975 0.947
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 33 35 34 36 37 38 40 39
overlap 0.991 0.988 0.988 0.995 0.997 0.985 0.711 0.743 0.982 0.998
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 44 42 43 45 46 47 49 48 52
overlap 0.963 0.980 0.999 0.993 0.994 1.000 0.998 1.000 1.000 0.998
alpha 51 52 53 54 55 56 57 58 59 60
beta 50 51 53 55 54 56 57 58 60 59
overlap 0.995 0.999 0.994 0.998 1.000 0.996 0.996 0.994 0.998 0.999
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 65 64 67 66 68 69 70
overlap 0.998 0.997 0.998 0.989 0.989 0.988 0.989 0.998 1.000 0.998
alpha 71 72 73 74 75 76 77 78 79 80
beta 72 71 73 77 76 74 75 80 81 79
overlap 0.999 0.999 0.996 1.000 1.000 0.999 0.996 0.998 0.998 0.999
alpha 81 82 83 84 85 86 87 88 89 90
beta 78 82 84 83 86 85 87 89 88 90
overlap 0.999 0.998 0.999 1.000 0.986 0.986 0.997 0.999 0.999 0.997
alpha 91 92 93 94 95 96 97 98 99 100
beta 91 92 93 94 95 96 99 97 98 100
overlap 0.992 0.992 1.000 0.999 0.999 0.997 1.000 1.000 0.998 1.000
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 105 106 103 102 104 107 108 109 111
overlap 0.999 0.998 0.963 1.000 1.000 0.964 1.000 1.000 1.000 1.000
alpha 111 112 113 114 115 116 117 118 119 120
beta 110 112 118 117 116 115 114 113 120 119
overlap 1.000 0.984 0.993 0.993 0.920 0.903 0.879 0.920 0.997 0.953
alpha 121 122 123 124 125 126 127 128 129 130
beta 121 123 122 127 126 125 124 128 129 131
overlap 0.988 0.997 0.952 0.853 0.853 1.000 1.000 1.000 0.999 1.000
alpha 131 132 133 134 135 136 137 138 139 140
beta 130 132 133 134 136 137 135 139 138 140
overlap 0.998 0.999 0.998 1.000 1.000 1.000 1.000 0.893 0.893 1.000
alpha 141 142 143 144 145 146
beta 141 142 143 144 145 146
overlap 1.000 1.000 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 3.8087 (Exact = 3.7500)
center of mass
--------------
x = 0.14140655 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 108.140865204898 0.000000000000
0.000000000000 0.000000000000 108.140865204898
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -16.000000 -13.000000 30.000000
1 1 0 0 -1.748004 -3.707221 -3.951557 5.910774
1 0 1 0 -0.000244 0.000029 -0.000274 0.000000
1 0 0 1 0.000750 -0.000090 0.000839 0.000000
2 2 0 0 -12.178231 -35.292209 -30.887545 54.001523
2 1 1 0 -0.000897 0.000268 -0.001165 0.000000
2 1 0 1 0.002751 -0.000823 0.003573 0.000000
2 0 2 0 -11.738619 -7.173629 -4.564989 0.000000
2 0 1 1 -0.189598 0.159420 -0.349018 0.000000
2 0 0 2 -11.218868 -7.610540 -3.608328 0.000000
Saving state for dft with suffix hess
/people/bylaska/Work/SNWC/tifany-115026-perm/dft-b3lyp-115026.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 10242.3 date: Wed Dec 30 21:55:22 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=N1V1 charge=1 mult=4
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.59221E-06
Largest S eigenvalue : 2.87621E-06
Time after variat. SCF: 10245.2
Time prior to 1st pass: 10245.2
Total DFT energy = -998.381647394188
One electron energy = -1465.221785554302
Coulomb energy = 467.320035823884
Exchange-Corr. energy = -51.954812459204
Nuclear repulsion energy = 51.474914795435
Numeric. integr. density = 28.999996484889
Total iterative time = 26.1s
--------------------------
Expectation value of S2:
--------------------------
= 3.8070 (Exact = 3.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 V -0.525113 0.000000 0.000000 0.003885 -0.000000 0.000000
2 N 2.602624 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 1(-) wall time: 10290.7 date: Wed Dec 30 21:56:10 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=N1V1 charge=1 mult=4
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.66563E-06
Largest S eigenvalue : 2.88316E-06
Time after variat. SCF: 10293.6
Time prior to 1st pass: 10293.6
Total DFT energy = -998.381647772084
One electron energy = -1464.600892317013
Coulomb energy = 467.021770678035
Exchange-Corr. energy = -51.950381117695
Nuclear repulsion energy = 51.147854984590
Numeric. integr. density = 28.999996652942
Total iterative time = 25.4s
--------------------------
Expectation value of S2:
--------------------------
= 3.8105 (Exact = 3.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 V -0.545113 0.000000 0.000000 -0.003792 0.000000 -0.000000
2 N 2.602624 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 2(+) wall time: 10337.5 date: Wed Dec 30 21:56:57 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=N1V1 charge=1 mult=4
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.62929E-06
Largest S eigenvalue : 2.87916E-06
Time after variat. SCF: 10340.3
Time prior to 1st pass: 10340.4
Total DFT energy = -998.381667238339
One electron energy = -1464.909405237299
Coulomb energy = 467.169687466711
Exchange-Corr. energy = -51.952552605188
Nuclear repulsion energy = 51.310603137437
Numeric. integr. density = 28.999996506434
Total iterative time = 20.4s
--------------------------
Expectation value of S2:
--------------------------
= 3.8087 (Exact = 3.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 V -0.535113 0.010000 0.000000 -0.000029 0.000072 -0.000007
2 N 2.602624 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 2(-) wall time: 10380.3 date: Wed Dec 30 21:57:40 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=N1V1 charge=1 mult=4
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.62929E-06
Largest S eigenvalue : 2.87916E-06
Time after variat. SCF: 10383.1
Time prior to 1st pass: 10383.1
Total DFT energy = -998.381667238138
One electron energy = -1464.909452924735
Coulomb energy = 467.169735931083
Exchange-Corr. energy = -51.952553381923
Nuclear repulsion energy = 51.310603137437
Numeric. integr. density = 28.999996506432
Total iterative time = 20.3s
--------------------------
Expectation value of S2:
--------------------------
= 3.8087 (Exact = 3.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 V -0.535113 -0.010000 0.000000 -0.000027 -0.000072 0.000007
2 N 2.602624 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 3(+) wall time: 10423.5 date: Wed Dec 30 21:58:23 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=N1V1 charge=1 mult=4
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.62929E-06
Largest S eigenvalue : 2.87916E-06
Time after variat. SCF: 10426.2
Time prior to 1st pass: 10426.3
Total DFT energy = -998.381667163225
One electron energy = -1464.909423181342
Coulomb energy = 467.169704127411
Exchange-Corr. energy = -51.952551246730
Nuclear repulsion energy = 51.310603137437
Numeric. integr. density = 28.999996506464
Total iterative time = 21.6s
--------------------------
Expectation value of S2:
--------------------------
= 3.8087 (Exact = 3.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 V -0.535113 0.000000 0.010000 -0.000025 -0.000007 0.000100
2 N 2.602624 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 3(-) wall time: 10468.4 date: Wed Dec 30 21:59:08 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=N1V1 charge=1 mult=4
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.62929E-06
Largest S eigenvalue : 2.87916E-06
Time after variat. SCF: 10471.1
Time prior to 1st pass: 10471.2
Total DFT energy = -998.381667163327
One electron energy = -1464.909277005620
Coulomb energy = 467.169555572239
Exchange-Corr. energy = -51.952548867383
Nuclear repulsion energy = 51.310603137437
Numeric. integr. density = 28.999996506471
Total iterative time = 20.3s
--------------------------
Expectation value of S2:
--------------------------
= 3.8087 (Exact = 3.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 V -0.535113 0.000000 -0.010000 -0.000031 0.000007 -0.000100
2 N 2.602624 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 2 xyz: 1(+) wall time: 10512.4 date: Wed Dec 30 21:59:52 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=N1V1 charge=1 mult=4
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.66563E-06
Largest S eigenvalue : 2.88316E-06
Time after variat. SCF: 10515.1
Time prior to 1st pass: 10515.2
Total DFT energy = -998.381647772067
One electron energy = -1464.600892316891
Coulomb energy = 467.021770677931
Exchange-Corr. energy = -51.950381117696
Nuclear repulsion energy = 51.147854984590
Numeric. integr. density = 28.999996652942
Total iterative time = 26.8s
--------------------------
Expectation value of S2:
--------------------------
= 3.8105 (Exact = 3.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 V -0.535113 0.000000 0.000000 -0.003792 0.000000 -0.000000
2 N 2.612624 0.000000 0.000000 0.003792 -0.000000 0.000000
atom: 2 xyz: 1(-) wall time: 10562.9 date: Wed Dec 30 22:00:43 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=N1V1 charge=1 mult=4
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.59221E-06
Largest S eigenvalue : 2.87621E-06
Time after variat. SCF: 10565.7
Time prior to 1st pass: 10565.7
Total DFT energy = -998.381647394187
One electron energy = -1465.221785554595
Coulomb energy = 467.320035824227
Exchange-Corr. energy = -51.954812459254
Nuclear repulsion energy = 51.474914795435
Numeric. integr. density = 28.999996484889
Total iterative time = 27.9s
--------------------------
Expectation value of S2:
--------------------------
= 3.8070 (Exact = 3.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 V -0.535113 0.000000 0.000000 0.003885 -0.000000 0.000000
2 N 2.592624 0.000000 0.000000 -0.003885 0.000000 -0.000000
atom: 2 xyz: 2(+) wall time: 10614.1 date: Wed Dec 30 22:01:34 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=N1V1 charge=1 mult=4
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.62929E-06
Largest S eigenvalue : 2.87916E-06
Time after variat. SCF: 10616.9
Time prior to 1st pass: 10616.9
Total DFT energy = -998.381667238219
One electron energy = -1464.909452923047
Coulomb energy = 467.169735929116
Exchange-Corr. energy = -51.952553381724
Nuclear repulsion energy = 51.310603137437
Numeric. integr. density = 28.999996506432
Total iterative time = 19.1s
--------------------------
Expectation value of S2:
--------------------------
= 3.8087 (Exact = 3.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 V -0.535113 0.000000 0.000000 -0.000027 -0.000072 0.000007
2 N 2.602624 0.010000 0.000000 0.000027 0.000072 -0.000007
atom: 2 xyz: 2(-) wall time: 10655.9 date: Wed Dec 30 22:02:16 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=N1V1 charge=1 mult=4
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.62929E-06
Largest S eigenvalue : 2.87916E-06
Time after variat. SCF: 10658.7
Time prior to 1st pass: 10658.7
Total DFT energy = -998.381667238287
One electron energy = -1464.909405237205
Coulomb energy = 467.169687466724
Exchange-Corr. energy = -51.952552605242
Nuclear repulsion energy = 51.310603137437
Numeric. integr. density = 28.999996506434
Total iterative time = 21.2s
--------------------------
Expectation value of S2:
--------------------------
= 3.8087 (Exact = 3.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 V -0.535113 0.000000 0.000000 -0.000029 0.000072 -0.000007
2 N 2.602624 -0.010000 0.000000 0.000029 -0.000072 0.000007
atom: 2 xyz: 3(+) wall time: 10699.6 date: Wed Dec 30 22:02:59 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=N1V1 charge=1 mult=4
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.62929E-06
Largest S eigenvalue : 2.87916E-06
Time after variat. SCF: 10702.4
Time prior to 1st pass: 10702.4
Total DFT energy = -998.381667163320
One electron energy = -1464.909277005871
Coulomb energy = 467.169555572503
Exchange-Corr. energy = -51.952548867389
Nuclear repulsion energy = 51.310603137437
Numeric. integr. density = 28.999996506471
Total iterative time = 20.7s
--------------------------
Expectation value of S2:
--------------------------
= 3.8087 (Exact = 3.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 V -0.535113 0.000000 0.000000 -0.000031 0.000007 -0.000100
2 N 2.602624 0.000000 0.010000 0.000031 -0.000007 0.000100
atom: 2 xyz: 3(-) wall time: 10742.5 date: Wed Dec 30 22:03:42 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=N1V1 charge=1 mult=4
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.62929E-06
Largest S eigenvalue : 2.87916E-06
Time after variat. SCF: 10745.2
Time prior to 1st pass: 10745.3
Total DFT energy = -998.381667163237
One electron energy = -1464.909423181613
Coulomb energy = 467.169704127675
Exchange-Corr. energy = -51.952551246736
Nuclear repulsion energy = 51.310603137437
Numeric. integr. density = 28.999996506464
Total iterative time = 19.3s
--------------------------
Expectation value of S2:
--------------------------
= 3.8087 (Exact = 3.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 V -0.535113 0.000000 0.000000 -0.000025 -0.000007 0.000100
2 N 2.602624 0.000000 -0.010000 0.000025 0.000007 -0.000100
finite difference hessian delta = 1.000000000000000E-002
1 2 3 4 5 6
1 0.3839 -0.0001 0.0002 -0.3839 0.0001 -0.0003
2 -0.0001 0.0072 -0.0007 0.0000 -0.0072 0.0007
3 0.0002 -0.0007 0.0100 -0.0000 0.0007 -0.0100
4 -0.3839 0.0000 -0.0000 0.3839 -0.0001 0.0002
5 0.0001 -0.0072 0.0007 -0.0001 0.0072 -0.0007
6 -0.0003 0.0007 -0.0100 0.0002 -0.0007 0.0100
finite difference derivative dipole; delta = 1.000000000000000E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = 1.3067 [ 6.2763]
d_dipole_x/ = 0.0040 [ 0.0194]
d_dipole_x/ = -0.0109 [ -0.0525]
d_dipole_x/ = -0.3067 [ -1.4731]
d_dipole_x/ = -0.0040 [ -0.0194]
d_dipole_x/ = 0.0109 [ 0.0525]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = -0.0005 [ -0.0023]
d_dipole_y/ = 1.3605 [ 6.5349]
d_dipole_y/ = 0.0060 [ 0.0289]
d_dipole_y/ = 0.0005 [ 0.0023]
d_dipole_y/ = -0.3605 [ -1.7317]
d_dipole_y/ = -0.0060 [ -0.0289]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = 0.0015 [ 0.0071]
d_dipole_z/ = 0.0049 [ 0.0234]
d_dipole_z/ = 1.3372 [ 6.4226]
d_dipole_z/ = -0.0015 [ -0.0071]
d_dipole_z/ = -0.0049 [ -0.0234]
d_dipole_z/ = -0.3372 [ -1.6194]
triangle hessian written to
/people/bylaska/Work/SNWC/tifany-115026-perm/dft-b3lyp-115026.hess
derivative dipole written to
/people/bylaska/Work/SNWC/tifany-115026-perm/dft-b3lyp-115026.fd_ddipole
Deleting state for dft with suffix hess
/people/bylaska/Work/SNWC/tifany-115026-perm/dft-b3lyp-115026.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
--------------------------------------------------------------------------
V 1 -5.3511284D-01 2.7755576D-17 0.0000000D+00 5.0944000D+01
N 2 2.6026242D+00 2.7755576D-17 0.0000000D+00 1.4003070D+01
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6
----- ----- ----- ----- -----
1 7.53559D+00
2 -1.17474D-03 1.41803D-01
3 3.23964D-03 -1.41248D-02 1.95749D-01
4 -1.43732D+01 3.46695D-04 -1.06318D-03 2.74149D+01
5 4.13457D-03 -2.70470D-01 2.59328D-02 -4.27371D-03 5.15887D-01
6 -1.12952D-02 2.79498D-02 -3.73366D-01 1.17860D-02 -5.13870D-02 7.12148D-01
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -0.94 -0.25 -0.01 130.21 156.26 961.02
1 0.12202 0.00112 0.02251 0.00012 0.00070 -0.06506
2 -0.02055 -0.04348 0.11439 -0.06313 -0.01567 0.00000
3 -0.00926 0.11621 0.04248 -0.01573 0.06314 -0.00001
4 0.12202 0.00108 0.02251 0.00013 0.00084 0.23668
5 -0.02128 -0.04304 0.11439 0.22987 0.05640 -0.00004
6 -0.00758 0.11638 0.04248 0.05635 -0.22985 0.00012
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -0.941 || 0.586 -0.098 -0.047
2 -0.253 || 0.005 -0.210 0.558
3 -0.014 || 0.108 0.549 0.204
4 130.205 || -0.001 -0.813 -0.199
5 156.260 || 0.014 0.192 -0.776
6 961.017 || -0.757 0.001 -0.002
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -0.941 || 0.015402 0.355 15.015 7.159
2 -0.253 || 0.015398 0.355 15.010 7.157
3 -0.014 || 0.015397 0.355 15.010 7.157
4 130.205 || 0.030346 0.700 29.582 14.105
5 156.260 || 0.027705 0.639 27.008 12.878
6 961.017 || 0.024835 0.573 24.210 11.544
----------------------------------------------------------------------------
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Dependent rotation vector no. 1
found in ECKART; assuming linear geometry
Projected Nuclear Hessian trans-rot subspace norm:6.0437D-36
(should be close to zero!)
--------------------------------------------------------
MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu)
--------------------------------------------------------
1 2 3 4 5 6
----- ----- ----- ----- -----
1 7.53559D+00
2 1.33014D-19 0.00000D+00
3 -2.66028D-19 0.00000D+00 0.00000D+00
4 -1.43732D+01 0.00000D+00 -5.07414D-19 2.74149D+01
5 3.80560D-19 0.00000D+00 -4.05931D-18 2.41956D-19 0.00000D+00
6 1.01483D-18 0.00000D+00 -6.49489D-17 0.00000D+00 0.00000D+00 0.00000D+00
center of mass
--------------
x = 0.14140655 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 108.140865204898 0.000000000000
0.000000000000 0.000000000000 108.140865204898
Rotational Constants
--------------------
A= 0.000000 cm-1 ( 0.000000 K)
B= 0.556683 cm-1 ( 0.800925 K)
C= 0.556683 cm-1 ( 0.800925 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Linear Molecule
Zero-Point correction to Energy = 1.373 kcal/mol ( 0.002188 au)
Thermal correction to Energy = 2.881 kcal/mol ( 0.004590 au)
Thermal correction to Enthalpy = 3.473 kcal/mol ( 0.005534 au)
Total Entropy = 52.268 cal/mol-K
- Translational = 38.414 cal/mol-K (mol. weight = 64.9471)
- Rotational = 13.745 cal/mol-K (symmetry # = 1)
- Vibrational = 0.109 cal/mol-K
Cv (constant volume heat capacity) = 5.387 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 1.986 cal/mol-K
- Vibrational = 0.422 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 0.00 961.02
1 0.12409 0.00006 0.00000 0.00006 0.00014 -0.06506
2 0.00000 0.00000 0.14010 0.00000 0.00000 0.00000
3 0.00007 0.09897 0.00000 0.00001 -0.09917 0.00000
4 0.12409 0.00006 0.00000 0.00006 0.00014 0.23668
5 -0.00015 0.01178 0.00000 0.26671 0.01178 0.00000
6 -0.00029 0.18878 0.00000 -0.01665 0.18841 0.00000
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -0.000 || 0.596 0.000 0.001
2 -0.000 || 0.005 -0.023 0.330
3 0.000 || 0.003 0.916 0.003
4 0.000 || -0.006 -0.461 0.021
5 0.000 || 0.016 -0.029 -0.942
6 961.017 || -0.757 0.001 -0.002
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -0.000 || 0.015396 0.355 15.009 7.157
2 -0.000 || 0.004735 0.109 4.616 2.201
3 0.000 || 0.036336 0.838 35.422 16.890
4 0.000 || 0.009247 0.213 9.015 4.298
5 0.000 || 0.038533 0.889 37.563 17.911
6 961.017 || 0.024835 0.573 24.211 11.544
----------------------------------------------------------------------------
vib:animation F
Task times cpu: 532.6s wall: 558.6s
NWChem Input Module
-------------------
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=N1V1 charge=1 mult=4
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
N 6-311++G(2d,2p) 11 29 5s4p2d
V aug-cc-pVTZ 25 119 8s7p5d3f2g
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 23.000 2.223
2 7.000 2.126
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -0.53511284 0.00000000 0.00000000 2.223
2 2.60262425 0.00000000 0.00000000 2.126
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 92, 0 ) 0
2 ( 92, 0 ) 0
number of -cosmo- surface points = 184
molecular surface = 85.118 angstrom**2
molecular volume = 61.763 angstrom**3
G(cav/disp) = 1.286 kcal/mol
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 29
Alpha electrons : 16
Beta electrons : 13
Charge : 1
Spin multiplicity: 4
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 148
number of shells: 36
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.
--- ---------- --------- --------- ---------
V 1.35 112 15.0 590
N 0.65 49 12.0 434
Grid pruning is: on
Number of quadrature shells: 161
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 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.62923E-06
Largest S eigenvalue : 2.87915E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
2.63D-06 2.88D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=N1V1 charge=1 mult=4
Time after variat. SCF: 10786.1
Time prior to 1st pass: 10786.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62248432
Stack Space remaining (MW): 62.26 62257924
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -998.3816674063 -1.05D+03 2.10D-07 4.69D-08 10793.0
2.47D-07 4.31D-08
d= 0,ls=0.0,diis 2 -998.3816674061 1.45D-10 2.28D-07 4.78D-08 10799.3
1.32D-07 4.35D-08
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247664
Stack Space remaining (MW): 62.26 62257924
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -998.5109612862 -1.29D-01 3.38D-03 6.47D-03 10807.8
1.96D-03 3.93D-03
d= 0,ls=0.0,diis 2 -998.4848623729 2.61D-02 1.37D-03 9.83D-02 10817.7
8.69D-04 6.38D-02
d= 0,ls=0.0,diis 3 -998.5152383559 -3.04D-02 5.27D-04 5.64D-03 10828.1
4.43D-04 3.88D-03
d= 0,ls=0.0,diis 4 -998.5173668364 -2.13D-03 1.12D-04 6.58D-05 10837.0
7.31D-05 5.68D-05
d= 0,ls=0.0,diis 5 -998.5174024092 -3.56D-05 4.67D-05 5.19D-06 10845.9
3.94D-05 6.90D-06
d= 0,ls=0.0,diis 6 -998.5174065295 -4.12D-06 4.42D-05 1.69D-06 10854.2
2.59D-05 1.28D-06
d= 0,ls=0.0,diis 7 -998.5174119487 -5.42D-06 5.72D-05 3.45D-07 10863.2
3.68D-05 7.86D-07
d= 0,ls=0.0,diis 8 -998.5174149104 -2.96D-06 2.25D-05 1.17D-07 10874.4
1.19D-05 8.02D-08
d= 0,ls=0.0,diis 9 -998.5174153159 -4.05D-07 6.30D-06 6.06D-08 10883.1
2.95D-06 5.24D-08
Total DFT energy = -998.517415315863
One electron energy = -1457.749332936165
Coulomb energy = 466.475509536407
Exchange-Corr. energy = -51.946539316639
Nuclear repulsion energy = 51.310863718541
COSMO energy = -6.607916318007
Numeric. integr. density = 28.999996646117
Total iterative time = 97.0s
COSMO solvation results
-----------------------
gas phase energy = -998.381667406135
sol phase energy = -998.517415315863
(electrostatic) solvation energy = 0.135747909728 ( 85.18 kcal/mol)
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.969308D+02
MO Center= -2.8D-01, 5.0D-11, -1.5D-10, r^2= 1.7D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.981047 1 V s 2 -0.201241 1 V s
Vector 2 Occ=1.000000D+00 E=-2.228165D+01
MO Center= -2.8D-01, -1.9D-09, 5.7D-09, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.953378 1 V s 1 0.211291 1 V s
4 -0.157364 1 V s 5 0.154623 1 V s
6 -0.123243 1 V s 3 -0.045096 1 V s
36 -0.045303 1 V dxx 30 -0.044610 1 V dxx
41 -0.038048 1 V dzz 39 -0.037849 1 V dyy
Vector 3 Occ=1.000000D+00 E=-1.879229D+01
MO Center= -2.8D-01, -5.6D-08, 1.7D-07, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.000771 1 V px
Vector 4 Occ=1.000000D+00 E=-1.878191D+01
MO Center= -2.8D-01, 5.1D-08, -1.6D-07, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.951658 1 V pz 10 -0.309382 1 V py
20 0.030753 1 V pz 17 -0.029777 1 V pz
Vector 5 Occ=1.000000D+00 E=-1.877768D+01
MO Center= -2.8D-01, 9.2D-11, -3.5D-10, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.951639 1 V py 11 0.309376 1 V pz
19 0.030061 1 V py 16 -0.029145 1 V py
Vector 6 Occ=1.000000D+00 E=-1.438590D+01
MO Center= 1.4D+00, -5.5D-08, 1.7D-07, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.558904 2 N s 121 0.457903 2 N s
129 0.060818 2 N s
Vector 7 Occ=1.000000D+00 E=-2.705105D+00
MO Center= -2.8D-01, 7.6D-07, -2.3D-06, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.712302 1 V s 4 -0.255904 1 V s
30 0.180655 1 V dxx 35 0.167760 1 V dzz
33 0.164161 1 V dyy 5 -0.137682 1 V s
6 -0.136350 1 V s 36 0.074717 1 V dxx
39 0.065058 1 V dyy 41 0.064759 1 V dzz
Vector 8 Occ=1.000000D+00 E=-1.747130D+00
MO Center= -2.6D-01, -1.3D-05, 4.0D-05, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.006348 1 V px 125 0.041874 2 N s
18 0.034570 1 V px
Vector 9 Occ=1.000000D+00 E=-1.744945D+00
MO Center= -2.8D-01, 1.4D-05, -4.2D-05, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.957878 1 V pz 13 -0.311191 1 V py
17 -0.146453 1 V pz 20 0.123592 1 V pz
16 0.047583 1 V py 19 -0.040155 1 V py
Vector 10 Occ=1.000000D+00 E=-1.736084D+00
MO Center= -2.8D-01, 4.8D-07, -1.5D-06, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.958407 1 V py 14 0.311364 1 V pz
16 -0.155468 1 V py 19 0.132152 1 V py
17 -0.050504 1 V pz 20 0.042930 1 V pz
Vector 11 Occ=1.000000D+00 E=-7.689581D-01
MO Center= 1.2D+00, -1.5D-05, 4.5D-05, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.589134 2 N s 129 0.314638 2 N s
121 -0.194251 2 N s 12 -0.175259 1 V px
30 0.150523 1 V dxx 120 -0.126140 2 N s
3 -0.096515 1 V s 35 -0.085236 1 V dzz
33 -0.084378 1 V dyy 5 0.062795 1 V s
Vector 12 Occ=1.000000D+00 E=-3.777952D-01
MO Center= 9.9D-01, -1.8D-04, 5.4D-04, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.606401 1 V dxz 128 0.359789 2 N pz
132 0.311123 2 N pz 124 0.240890 2 N pz
31 -0.197218 1 V dxy 127 -0.117024 2 N py
131 -0.101222 2 N py 107 0.080004 1 V gxxxz
123 -0.078356 2 N py 14 -0.058731 1 V pz
Vector 13 Occ=1.000000D+00 E=-3.517170D-01
MO Center= 9.3D-01, 2.1D-04, -6.3D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.557655 1 V dxx 126 -0.333229 2 N px
35 -0.294278 1 V dzz 122 -0.238037 2 N px
129 -0.230883 2 N s 130 -0.228326 2 N px
33 -0.222275 1 V dyy 133 -0.165957 2 N s
125 -0.127732 2 N s 12 -0.075426 1 V px
Vector 14 Occ=1.000000D+00 E=-3.374022D-01
MO Center= 8.1D-01, 4.9D-06, -1.6D-05, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.787869 1 V dxy 127 0.314464 2 N py
131 0.279079 2 N py 32 0.256344 1 V dxz
123 0.214921 2 N py 128 0.102303 2 N pz
132 0.090765 2 N pz 106 0.088277 1 V gxxxy
124 0.069915 2 N pz 19 0.056892 1 V py
Vector 15 Occ=1.000000D+00 E=-2.731865D-01
MO Center= -2.8D-01, -1.0D-05, 3.2D-05, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.371239 1 V dyz 33 -0.414356 1 V dyy
35 0.411359 1 V dzz 52 0.078011 1 V dyz
109 0.074698 1 V gxxyz 40 -0.071982 1 V dyz
118 0.063099 1 V gyzzz 116 0.060262 1 V gyyyz
46 0.032704 1 V dyz 103 0.031009 1 V gyzzz
Vector 16 Occ=1.000000D+00 E=-2.726150D-01
MO Center= -2.7D-01, -1.0D-05, 3.0D-05, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.819823 1 V dyz 35 -0.699848 1 V dzz
33 0.662578 1 V dyy 52 0.046785 1 V dyz
109 0.046143 1 V gxxyz 53 -0.044723 1 V dzz
40 -0.042442 1 V dyz 110 -0.042205 1 V gxxzz
118 0.040289 1 V gyzzz 41 0.037464 1 V dzz
Vector 17 Occ=0.000000D+00 E=-1.391292D-01
MO Center= -5.5D-02, 2.3D-05, -7.1D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.467055 1 V dxx 33 -0.362611 1 V dyy
4 -0.324685 1 V s 35 -0.241135 1 V dzz
3 0.192623 1 V s 130 0.170494 2 N px
126 0.135507 2 N px 122 0.099185 2 N px
134 0.092729 2 N px 5 -0.089699 1 V s
Vector 18 Occ=0.000000D+00 E=-1.201579D-01
MO Center= -5.5D-02, -6.1D-05, 1.9D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.412678 1 V dxz 31 -0.459515 1 V dxy
132 -0.236073 2 N pz 128 -0.198116 2 N pz
20 -0.196512 1 V pz 50 0.142343 1 V dxz
124 -0.132981 2 N pz 136 -0.122714 2 N pz
17 0.085289 1 V pz 131 0.076761 2 N py
Vector 19 Occ=0.000000D+00 E=-1.101171D-01
MO Center= 9.3D-02, 8.2D-06, -2.5D-05, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.308683 1 V dxy 32 0.425605 1 V dxz
19 -0.265968 1 V py 131 -0.258800 2 N py
127 -0.219168 2 N py 135 -0.151863 2 N py
123 -0.149945 2 N py 16 0.132470 1 V py
49 0.132178 1 V dxy 20 -0.086607 1 V pz
Vector 20 Occ=0.000000D+00 E=-4.837159D-02
MO Center= -8.7D-01, 8.6D-05, -2.6D-04, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.508218 1 V dxx 8 0.274006 1 V s
7 0.256257 1 V s 4 0.233340 1 V s
18 -0.233847 1 V px 15 -0.216689 1 V px
130 0.197346 2 N px 33 -0.189077 1 V dyy
126 0.165767 2 N px 35 -0.161383 1 V dzz
Vector 21 Occ=0.000000D+00 E= 3.555946D-03
MO Center= 2.7D+00, -4.2D-04, 1.2D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.540080 1 V s 59 -0.818018 1 V dzz
57 -0.807596 1 V dyy 54 -0.722565 1 V dxx
7 -0.639921 1 V s 27 0.634350 1 V px
129 -0.300365 2 N s 53 -0.248207 1 V dzz
48 -0.246393 1 V dxx 51 -0.246842 1 V dyy
Vector 22 Occ=0.000000D+00 E= 6.597070D-03
MO Center= -2.3D-01, 4.9D-04, -1.5D-03, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.613143 1 V pz 20 -1.816772 1 V pz
16 -0.859283 1 V py 29 0.816735 1 V pz
19 0.597731 1 V py 28 -0.268710 1 V py
32 0.268295 1 V dxz 82 -0.257971 1 V fxxz
89 -0.253387 1 V fzzz 87 -0.251700 1 V fyyz
Vector 23 Occ=0.000000D+00 E= 9.607843D-03
MO Center= -1.7D-01, 3.0D-05, -4.0D-05, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.239414 1 V py 19 -2.393285 1 V py
17 1.064463 1 V pz 28 0.934999 1 V py
20 -0.786122 1 V pz 81 -0.309927 1 V fxxy
86 -0.310177 1 V fyyy 29 0.307067 1 V pz
88 -0.305170 1 V fyzz 31 0.274703 1 V dxy
Vector 24 Occ=0.000000D+00 E= 1.651018D-02
MO Center= -3.3D+00, 6.7D-05, -1.7D-04, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 5.607716 1 V s 54 -1.675089 1 V dxx
57 -1.544781 1 V dyy 59 -1.537197 1 V dzz
133 -1.393880 2 N s 27 -1.038592 1 V px
24 0.711619 1 V px 51 -0.645266 1 V dyy
53 -0.646392 1 V dzz 4 0.544743 1 V s
Vector 25 Occ=0.000000D+00 E= 4.001647D-02
MO Center= 2.7D-01, -2.3D-04, 6.6D-04, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 7.844527 1 V pz 20 -6.745009 1 V pz
16 -2.559896 1 V py 19 2.201218 1 V py
26 -1.638657 1 V pz 29 1.290076 1 V pz
82 -0.771641 1 V fxxz 87 -0.732424 1 V fyyz
89 -0.731630 1 V fzzz 25 0.535295 1 V py
Vector 26 Occ=0.000000D+00 E= 4.333604D-02
MO Center= 3.3D-01, 4.9D-06, -3.0D-05, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 7.201431 1 V py 19 -6.204751 1 V py
17 2.359517 1 V pz 20 -2.032729 1 V pz
25 -1.580137 1 V py 28 1.146134 1 V py
81 -0.727285 1 V fxxy 55 0.705073 1 V dxy
88 -0.681983 1 V fyzz 86 -0.672831 1 V fyyy
Vector 27 Occ=0.000000D+00 E= 5.293080D-02
MO Center= 1.5D+00, 2.2D-04, -6.0D-04, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 8.155632 1 V s 57 -3.081766 1 V dyy
59 -2.963766 1 V dzz 54 -2.496083 1 V dxx
48 -1.046139 1 V dxx 24 -0.956126 1 V px
53 -0.946438 1 V dzz 51 -0.929382 1 V dyy
27 0.714161 1 V px 33 -0.497052 1 V dyy
Vector 28 Occ=0.000000D+00 E= 5.412750D-02
MO Center= -8.0D-01, -4.7D-04, 1.2D-03, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.910670 1 V pz 20 -4.014848 1 V pz
16 -1.767134 1 V py 56 -1.709057 1 V dxz
19 1.445346 1 V py 26 -0.819847 1 V pz
55 0.596189 1 V dxy 29 0.534904 1 V pz
87 -0.453016 1 V fyyz 89 -0.451738 1 V fzzz
Vector 29 Occ=0.000000D+00 E= 5.494235D-02
MO Center= -2.7D-01, 7.2D-04, 1.5D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.857038 1 V dyz 40 0.407168 1 V dyz
52 -0.305220 1 V dyz 8 0.256318 1 V s
57 -0.232335 1 V dyy 34 0.230284 1 V dyz
116 -0.185324 1 V gyyyz 118 -0.184665 1 V gyzzz
109 -0.181184 1 V gxxyz 46 0.097802 1 V dyz
Vector 30 Occ=0.000000D+00 E= 5.522593D-02
MO Center= -2.9D-01, -1.1D-02, 1.5D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.133046 1 V dzz 57 -0.714153 1 V dyy
8 -0.360841 1 V s 58 -0.230484 1 V dyz
41 0.222527 1 V dzz 51 0.186630 1 V dyy
39 -0.184142 1 V dyy 133 0.170951 2 N s
35 0.129441 1 V dzz 16 0.126739 1 V py
Vector 31 Occ=0.000000D+00 E= 5.525611D-02
MO Center= -8.9D-01, 1.0D-02, -3.3D-03, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 6.532664 1 V py 19 -5.362804 1 V py
17 2.245150 1 V pz 20 -1.842807 1 V pz
55 -1.627861 1 V dxy 25 -1.122286 1 V py
28 0.707830 1 V py 86 -0.601503 1 V fyyy
88 -0.602942 1 V fyzz 81 -0.578408 1 V fxxy
Vector 32 Occ=0.000000D+00 E= 5.562133D-02
MO Center= -8.3D-01, 1.3D-04, -3.3D-04, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.389902 1 V s 54 -1.945025 1 V dxx
24 -1.005283 1 V px 133 0.907181 2 N s
129 -0.802666 2 N s 27 0.564110 1 V px
51 -0.505646 1 V dyy 53 -0.464317 1 V dzz
59 -0.356980 1 V dzz 7 -0.302942 1 V s
Vector 33 Occ=0.000000D+00 E= 8.033102D-02
MO Center= -1.7D+00, 1.2D-05, -3.6D-05, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 7.200044 1 V s 133 -4.776175 2 N s
7 3.519578 1 V s 54 -3.197619 1 V dxx
57 -3.079322 1 V dyy 59 -3.062448 1 V dzz
24 2.949446 1 V px 4 2.389866 1 V s
51 -1.665997 1 V dyy 53 -1.671364 1 V dzz
Vector 34 Occ=0.000000D+00 E= 1.349357D-01
MO Center= -9.5D-02, -1.7D-05, 4.7D-05, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 33.736605 1 V pz 20 -26.752452 1 V pz
16 -11.212593 1 V py 19 8.891555 1 V py
26 -2.980531 1 V pz 87 -2.892325 1 V fyyz
89 -2.889486 1 V fzzz 82 -2.814124 1 V fxxz
23 -1.661035 1 V pz 14 1.378352 1 V pz
Vector 35 Occ=0.000000D+00 E= 1.374326D-01
MO Center= -8.5D-02, 1.7D-06, 3.5D-06, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 33.865596 1 V py 19 -26.878353 1 V py
17 11.261748 1 V pz 20 -8.937989 1 V pz
25 -2.882575 1 V py 86 -2.888829 1 V fyyy
88 -2.877874 1 V fyzz 81 -2.801413 1 V fxxy
22 -1.665566 1 V py 13 1.377997 1 V py
Vector 36 Occ=0.000000D+00 E= 1.655481D-01
MO Center= -8.1D-02, -7.4D-06, 2.5D-05, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.270647 1 V s 8 8.647251 1 V s
57 -4.597782 1 V dyy 59 -4.589719 1 V dzz
54 -3.949475 1 V dxx 129 -3.023053 2 N s
53 -2.645249 1 V dzz 51 -2.629291 1 V dyy
133 -1.881645 2 N s 33 -1.850873 1 V dyy
Vector 37 Occ=0.000000D+00 E= 1.779516D-01
MO Center= 1.3D+00, -1.8D-04, 5.5D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 5.354882 1 V s 7 4.872717 1 V s
54 -3.396565 1 V dxx 134 3.075747 2 N px
48 -2.944956 1 V dxx 4 2.828850 1 V s
59 -2.379612 1 V dzz 57 -2.356610 1 V dyy
51 -2.194729 1 V dyy 53 -2.156162 1 V dzz
Vector 38 Occ=0.000000D+00 E= 1.858502D-01
MO Center= 1.2D+00, 2.2D-04, -6.4D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.793629 2 N pz 17 2.559003 1 V pz
26 -2.095675 1 V pz 20 -1.881089 1 V pz
50 -1.200156 1 V dxz 56 -1.130053 1 V dxz
135 -0.946299 2 N py 16 -0.903890 1 V py
82 -0.813648 1 V fxxz 25 0.712685 1 V py
Vector 39 Occ=0.000000D+00 E= 1.897978D-01
MO Center= 1.2D+00, 1.2D-05, -5.9D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.498591 1 V py 135 2.858930 2 N py
19 -2.619359 1 V py 25 -2.190811 1 V py
49 -1.375410 1 V dxy 17 1.152644 1 V pz
55 -1.070073 1 V dxy 136 0.968249 2 N pz
81 -0.922042 1 V fxxy 20 -0.861283 1 V pz
Vector 40 Occ=0.000000D+00 E= 1.935380D-01
MO Center= -1.8D-01, -2.0D-05, 4.7D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.569106 1 V dyz 34 -1.603265 1 V dyz
58 -1.307511 1 V dyz 40 -1.195651 1 V dyz
109 0.667283 1 V gxxyz 118 0.646938 1 V gyzzz
116 0.643028 1 V gyyyz 46 -0.330868 1 V dyz
84 0.262401 1 V fxyz 7 0.238103 1 V s
Vector 41 Occ=0.000000D+00 E= 1.947583D-01
MO Center= -1.7D-01, -9.5D-06, 5.0D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.470027 1 V dzz 51 -1.097336 1 V dyy
33 0.806403 1 V dyy 35 -0.802742 1 V dzz
57 0.760906 1 V dyy 39 0.631904 1 V dyy
41 -0.571178 1 V dzz 59 -0.540164 1 V dzz
7 -0.407707 1 V s 108 -0.336357 1 V gxxyy
Vector 42 Occ=0.000000D+00 E= 2.113776D-01
MO Center= -6.7D-01, 2.1D-04, -6.3D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 7.511777 1 V s 133 -7.243816 2 N s
4 3.433273 1 V s 8 3.414456 1 V s
51 -3.209700 1 V dyy 53 -3.063584 1 V dzz
24 2.945751 1 V px 54 -2.371948 1 V dxx
59 -1.914751 1 V dzz 57 -1.848350 1 V dyy
Vector 43 Occ=0.000000D+00 E= 2.182208D-01
MO Center= -4.1D-01, -2.0D-04, -1.5D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.372729 1 V py 19 -10.903601 1 V py
49 3.859282 1 V dxy 31 -1.736163 1 V dxy
17 1.589959 1 V pz 135 -1.590934 2 N py
37 -1.458949 1 V dxy 20 -1.298198 1 V pz
88 -0.987865 1 V fyzz 86 -0.982887 1 V fyyy
Vector 44 Occ=0.000000D+00 E= 2.183203D-01
MO Center= -3.9D-01, -6.8D-05, 8.3D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 12.078090 1 V pz 20 -9.839578 1 V pz
50 3.908936 1 V dxz 32 -1.745433 1 V dxz
136 -1.713135 2 N pz 38 -1.448450 1 V dxz
87 -0.864171 1 V fyyz 89 -0.865385 1 V fzzz
16 -0.843598 1 V py 56 -0.761650 1 V dxz
Vector 45 Occ=0.000000D+00 E= 2.377634D-01
MO Center= 5.7D-01, 7.7D-06, -2.2D-05, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 8.740512 2 N s 7 -6.391935 1 V s
129 -3.688806 2 N s 4 -3.039234 1 V s
24 -2.959516 1 V px 8 -2.675539 1 V s
134 -2.135833 2 N px 57 1.936200 1 V dyy
59 1.936945 1 V dzz 48 1.734339 1 V dxx
Vector 46 Occ=0.000000D+00 E= 3.805502D-01
MO Center= -9.4D-01, 3.8D-04, -1.2D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 21.675224 1 V s 51 -9.039956 1 V dyy
53 -9.059849 1 V dzz 8 8.651493 1 V s
48 -7.550109 1 V dxx 4 6.473824 1 V s
129 -5.506152 2 N s 57 -5.325153 1 V dyy
59 -5.318502 1 V dzz 54 -5.289729 1 V dxx
Vector 47 Occ=0.000000D+00 E= 3.869022D-01
MO Center= -3.2D-01, -3.0D-04, 9.8D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 87.216263 1 V pz 20 -72.171551 1 V pz
16 -28.372054 1 V py 19 23.477494 1 V py
82 -8.234494 1 V fxxz 89 -8.242355 1 V fzzz
87 -8.166996 1 V fyyz 23 -4.430187 1 V pz
26 -3.443236 1 V pz 14 3.205302 1 V pz
Vector 48 Occ=0.000000D+00 E= 3.901976D-01
MO Center= -3.4D-01, 5.6D-05, -5.3D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 87.285043 1 V py 19 -72.215450 1 V py
17 28.350274 1 V pz 20 -23.456116 1 V pz
88 -8.289558 1 V fyzz 81 -8.227765 1 V fxxy
86 -8.250066 1 V fyyy 22 -4.436142 1 V py
25 -3.428688 1 V py 13 3.210966 1 V py
Vector 49 Occ=0.000000D+00 E= 3.922314D-01
MO Center= -3.1D-01, 7.3D-05, 5.0D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.776085 1 V fxyz 40 0.481229 1 V dyz
34 0.431602 1 V dyz 52 -0.335895 1 V dyz
7 0.298658 1 V s 129 -0.263521 2 N s
116 -0.254525 1 V gyyyz 118 -0.251183 1 V gyzzz
83 -0.213575 1 V fxyy 133 0.194656 2 N s
Vector 50 Occ=0.000000D+00 E= 3.934727D-01
MO Center= -3.2D-01, -1.8D-04, 1.6D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.035522 1 V fxzz 83 -1.735211 1 V fxyy
7 -0.459872 1 V s 129 0.416302 2 N s
51 0.373202 1 V dyy 35 0.343198 1 V dzz
41 0.339604 1 V dzz 133 -0.318696 2 N s
84 -0.236493 1 V fxyz 8 -0.195137 1 V s
Vector 51 Occ=0.000000D+00 E= 4.210163D-01
MO Center= -2.8D-01, 2.1D-06, -5.0D-06, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.687643 1 V pz 20 -2.211665 1 V pz
88 -2.110016 1 V fyzz 87 -1.234853 1 V fyyz
86 0.791546 1 V fyyy 16 -0.761307 1 V py
19 0.640546 1 V py 82 -0.291085 1 V fxxz
23 -0.138743 1 V pz 81 0.111165 1 V fxxy
Vector 52 Occ=0.000000D+00 E= 4.210320D-01
MO Center= -2.8D-01, 1.4D-06, -5.1D-06, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 -2.382130 1 V fyyz 16 2.171650 1 V py
17 2.070834 1 V pz 19 -1.800679 1 V py
20 -1.697870 1 V pz 88 0.767676 1 V fyzz
86 -0.529390 1 V fyyy 89 0.518891 1 V fzzz
81 -0.254373 1 V fxxy 82 -0.207240 1 V fxxz
Vector 53 Occ=0.000000D+00 E= 4.407729D-01
MO Center= 1.9D-01, 6.2D-06, -1.9D-05, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 10.821796 2 N s 4 -7.339912 1 V s
129 -4.895043 2 N s 83 -4.270706 1 V fxyy
85 -4.153135 1 V fxzz 134 -4.050675 2 N px
5 3.572012 1 V s 15 2.986965 1 V px
24 -2.353670 1 V px 36 2.142838 1 V dxx
Vector 54 Occ=0.000000D+00 E= 5.272087D-01
MO Center= -5.0D-01, 1.4D-05, -4.1D-05, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 6.777831 1 V pz 20 -5.173591 1 V pz
82 3.470916 1 V fxxz 50 2.453842 1 V dxz
16 -2.249019 1 V py 19 1.716390 1 V py
136 -1.414243 2 N pz 87 -1.213722 1 V fyyz
89 -1.209305 1 V fzzz 81 -1.159140 1 V fxxy
Vector 55 Occ=0.000000D+00 E= 5.288025D-01
MO Center= -5.3D-01, -6.7D-07, -5.2D-08, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 6.361685 1 V py 19 -4.842334 1 V py
81 3.483797 1 V fxxy 49 2.583095 1 V dxy
17 2.134900 1 V pz 20 -1.625363 1 V pz
135 -1.419859 2 N py 82 1.161441 1 V fxxz
86 -1.165753 1 V fyyy 88 -1.134338 1 V fyzz
Vector 56 Occ=0.000000D+00 E= 5.332211D-01
MO Center= -1.1D+00, -1.5D-05, 4.7D-05, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 7.496724 2 N s 4 -5.911351 1 V s
48 -3.033760 1 V dxx 129 2.988741 2 N s
5 2.804926 1 V s 18 -2.741720 1 V px
24 -2.303001 1 V px 80 -2.180354 1 V fxxx
35 -2.014292 1 V dzz 33 -1.790172 1 V dyy
Vector 57 Occ=0.000000D+00 E= 5.607335D-01
MO Center= -2.9D-01, -9.8D-06, 2.7D-05, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 6.954175 1 V dyz 34 5.468451 1 V dyz
116 -2.888909 1 V gyyyz 118 -2.877784 1 V gyzzz
109 -2.821601 1 V gxxyz 52 -2.458814 1 V dyz
46 1.776047 1 V dyz 58 0.749937 1 V dyz
41 0.605304 1 V dzz 94 -0.596127 1 V gxxyz
Vector 58 Occ=0.000000D+00 E= 5.618824D-01
MO Center= -2.9D-01, -8.6D-06, 3.0D-05, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.526145 1 V dyy 41 -3.415731 1 V dzz
33 2.821539 1 V dyy 35 -2.635625 1 V dzz
115 -1.466752 1 V gyyyy 110 1.419125 1 V gxxzz
119 1.410050 1 V gzzzz 108 -1.393952 1 V gxxyy
51 -1.332844 1 V dyy 40 1.146021 1 V dyz
Vector 59 Occ=0.000000D+00 E= 5.961600D-01
MO Center= -2.8D-01, -2.6D-05, 8.0D-05, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 7.484871 1 V dxz 32 5.957999 1 V dxz
17 -4.251280 1 V pz 20 3.846996 1 V pz
107 -3.092427 1 V gxxxz 112 -3.073765 1 V gxyyz
114 -3.059763 1 V gxzzz 37 -2.448974 1 V dxy
50 -2.390851 1 V dxz 31 -1.949470 1 V dxy
Vector 60 Occ=0.000000D+00 E= 6.030923D-01
MO Center= -2.4D-01, -4.2D-06, 1.4D-05, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 7.543502 1 V dxy 31 6.034920 1 V dxy
16 -5.316545 1 V py 19 4.709937 1 V py
106 -3.097389 1 V gxxxy 111 -3.102131 1 V gxyyy
113 -3.084750 1 V gxyzz 38 2.467630 1 V dxz
49 -2.247907 1 V dxy 32 1.974071 1 V dxz
Vector 61 Occ=0.000000D+00 E= 6.722525D-01
MO Center= 1.3D+00, 2.3D-05, -7.0D-05, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 10.703124 1 V s 5 -6.293351 1 V s
7 6.151471 1 V s 51 -5.083970 1 V dyy
53 -5.079115 1 V dzz 48 -4.660174 1 V dxx
80 4.586073 1 V fxxx 15 -3.370644 1 V px
83 2.849527 1 V fxyy 85 2.802903 1 V fxzz
Vector 62 Occ=0.000000D+00 E= 7.313616D-01
MO Center= 1.2D+00, -1.6D-04, 4.8D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 8.706240 2 N s 133 -8.383012 2 N s
125 -3.705914 2 N s 7 2.378328 1 V s
18 2.257839 1 V px 24 2.180120 1 V px
143 -1.994288 2 N dxx 146 -1.823424 2 N dyy
148 -1.815296 2 N dzz 4 1.662717 1 V s
Vector 63 Occ=0.000000D+00 E= 7.912059D-01
MO Center= 9.0D-01, -2.3D-03, 6.9D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 50.270466 1 V pz 20 -36.162953 1 V pz
16 -16.471830 1 V py 19 11.849186 1 V py
87 -8.008505 1 V fyyz 89 -8.012173 1 V fzzz
82 -7.312800 1 V fxxz 14 3.124902 1 V pz
23 -2.822227 1 V pz 86 2.624698 1 V fyyy
Vector 64 Occ=0.000000D+00 E= 7.916062D-01
MO Center= -1.0D+00, 2.3D-03, -7.1D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 19.362670 1 V s 4 16.052716 1 V s
48 -12.740830 1 V dxx 51 -12.330693 1 V dyy
53 -12.334832 1 V dzz 5 -8.880309 1 V s
8 5.973931 1 V s 18 4.787598 1 V px
57 -3.960016 1 V dyy 59 -3.959033 1 V dzz
Vector 65 Occ=0.000000D+00 E= 8.044528D-01
MO Center= 5.7D-01, -9.2D-08, 5.3D-06, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 59.690060 1 V py 19 -43.139049 1 V py
17 19.534997 1 V pz 20 -14.118341 1 V pz
86 -9.411183 1 V fyyy 88 -9.411810 1 V fyzz
81 -8.884412 1 V fxxy 13 3.640102 1 V py
22 -3.340140 1 V py 87 -3.076346 1 V fyyz
Vector 66 Occ=0.000000D+00 E= 8.487535D-01
MO Center= 3.8D-01, 5.0D-05, -1.5D-04, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 60.632340 1 V pz 20 -45.451144 1 V pz
16 -19.797944 1 V py 19 14.840871 1 V py
82 -9.547023 1 V fxxz 87 -8.740131 1 V fyyz
89 -8.749870 1 V fzzz 23 -3.299412 1 V pz
14 3.181398 1 V pz 81 3.117322 1 V fxxy
Vector 67 Occ=0.000000D+00 E= 8.624290D-01
MO Center= 7.0D-01, -7.2D-06, 2.3D-05, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 50.675821 1 V py 19 -38.209004 1 V py
17 16.552246 1 V pz 20 -12.480296 1 V pz
81 -8.048650 1 V fxxy 86 -7.204765 1 V fyyy
88 -7.210086 1 V fyzz 22 -2.745990 1 V py
82 -2.628974 1 V fxxz 13 2.585530 1 V py
Vector 68 Occ=0.000000D+00 E= 9.037152D-01
MO Center= 3.7D-01, 6.0D-06, -1.9D-05, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 10.004718 2 N s 4 -8.953621 1 V s
83 -5.826864 1 V fxyy 85 -5.847184 1 V fxzz
80 -4.804970 1 V fxxx 15 4.135609 1 V px
5 3.899027 1 V s 7 -3.743269 1 V s
36 3.400289 1 V dxx 51 3.060669 1 V dyy
Vector 69 Occ=0.000000D+00 E= 1.075927D+00
MO Center= 9.3D-01, 4.5D-05, -1.3D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.915267 1 V fxyz 109 -1.678174 1 V gxxyz
147 -1.549889 2 N dyz 40 1.021464 1 V dyz
74 -0.971225 1 V fxyz 34 0.858818 1 V dyz
4 -0.283428 1 V s 83 -0.278493 1 V fxyy
46 0.276755 1 V dyz 108 0.232716 1 V gxxyy
Vector 70 Occ=0.000000D+00 E= 1.076252D+00
MO Center= 9.3D-01, 4.3D-05, -1.4D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 1.064606 1 V fxzz 110 -0.906130 1 V gxxzz
83 -0.851354 1 V fxyy 148 -0.803107 2 N dzz
108 0.772602 1 V gxxyy 146 0.746606 2 N dyy
4 0.684841 1 V s 39 -0.636784 1 V dyy
73 0.518477 1 V fxyy 33 -0.471129 1 V dyy
Vector 71 Occ=0.000000D+00 E= 1.207408D+00
MO Center= 3.3D-01, 2.7D-05, -8.2D-05, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 4.254974 1 V dxz 32 4.152972 1 V dxz
17 2.616130 1 V pz 114 -2.350945 1 V gxzzz
112 -2.318244 1 V gxyyz 72 -1.628273 1 V fxxz
132 -1.584675 2 N pz 87 -1.576427 1 V fyyz
89 -1.583177 1 V fzzz 107 -1.535944 1 V gxxxz
Vector 72 Occ=0.000000D+00 E= 1.227284D+00
MO Center= 3.1D-01, -3.0D-05, 9.1D-05, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.044982 1 V dxy 31 3.951771 1 V dxy
16 2.419597 1 V py 113 -2.294605 1 V gxyzz
111 -2.261392 1 V gxyyy 71 -1.667854 1 V fxxy
88 -1.560214 1 V fyzz 131 -1.566137 2 N py
86 -1.544241 1 V fyyy 81 1.407342 1 V fxxy
Vector 73 Occ=0.000000D+00 E= 1.243961D+00
MO Center= -2.8D-01, -5.5D-05, 1.7D-04, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 18.436746 1 V s 133 -14.695800 2 N s
129 -14.023739 2 N s 5 -8.030502 1 V s
18 7.297607 1 V px 30 5.357550 1 V dxx
51 -4.859135 1 V dyy 53 -4.868316 1 V dzz
80 4.754224 1 V fxxx 6 -4.134866 1 V s
Vector 74 Occ=0.000000D+00 E= 1.307237D+00
MO Center= -2.9D-01, 3.3D-05, -1.0D-04, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.170432 1 V fyyz 78 1.514939 1 V fyzz
87 -1.165019 1 V fyyz 79 -0.766009 1 V fzzz
88 -0.750045 1 V fyzz 76 -0.506565 1 V fyyy
89 0.285624 1 V fzzz 38 0.262147 1 V dxz
32 0.260615 1 V dxz 112 -0.261352 1 V gxyyz
Vector 75 Occ=0.000000D+00 E= 1.307271D+00
MO Center= -2.9D-01, 3.2D-05, -1.0D-04, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.233118 1 V fyzz 77 -1.516351 1 V fyyz
88 -0.991995 1 V fyzz 87 0.746705 1 V fyyz
76 -0.703226 1 V fyyy 79 0.505003 1 V fzzz
86 0.458663 1 V fyyy 37 -0.273883 1 V dxy
31 -0.271586 1 V dxy 89 -0.251875 1 V fzzz
Vector 76 Occ=0.000000D+00 E= 1.322109D+00
MO Center= -2.5D-01, 1.7D-06, -2.4D-07, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.892828 1 V fxyz 84 -1.553350 1 V fxyz
73 -0.834991 1 V fxyy 75 0.829396 1 V fxzz
109 -0.695803 1 V gxxyz 118 0.402397 1 V gyzzz
147 -0.399601 2 N dyz 116 0.383345 1 V gyyyz
85 -0.366600 1 V fxzz 83 0.297810 1 V fxyy
Vector 77 Occ=0.000000D+00 E= 1.322712D+00
MO Center= -2.5D-01, -1.3D-06, -9.0D-07, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -1.956240 1 V fxzz 73 1.929929 1 V fxyy
74 1.658325 1 V fxyz 83 -0.928549 1 V fxyy
129 -0.799009 2 N s 4 0.746609 1 V s
133 -0.742994 2 N s 84 -0.661769 1 V fxyz
85 0.622866 1 V fxzz 18 0.549196 1 V px
Vector 78 Occ=0.000000D+00 E= 1.355109D+00
MO Center= -3.2D-01, -1.1D-05, 2.9D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 9.430338 1 V dyz 40 9.298890 1 V dyz
109 -6.695956 1 V gxxyz 118 -6.522000 1 V gyzzz
116 -6.476754 1 V gyyyz 46 2.661524 1 V dyz
52 -1.724588 1 V dyz 101 -1.068943 1 V gyyyz
103 -1.065922 1 V gyzzz 94 -1.051739 1 V gxxyz
Vector 79 Occ=0.000000D+00 E= 1.356404D+00
MO Center= -3.2D-01, -8.1D-06, 3.1D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 -4.768287 1 V dzz 41 -4.768862 1 V dzz
33 4.659994 1 V dyy 39 4.529461 1 V dyy
108 -3.360513 1 V gxxyy 110 3.341448 1 V gxxzz
119 3.270197 1 V gzzzz 115 -3.225408 1 V gyyyy
47 -1.396812 1 V dzz 34 1.301962 1 V dyz
Vector 80 Occ=0.000000D+00 E= 1.374766D+00
MO Center= -6.0D-01, -2.1D-05, 6.5D-05, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 9.057620 1 V dxz 38 9.019352 1 V dxz
107 -6.615385 1 V gxxxz 114 -5.982567 1 V gxzzz
112 -5.933633 1 V gxyyz 17 -4.723578 1 V pz
20 3.965434 1 V pz 31 -2.966970 1 V dxy
37 -2.954419 1 V dxy 44 2.580240 1 V dxz
Vector 81 Occ=0.000000D+00 E= 1.377268D+00
MO Center= -6.0D-01, -1.5D-05, 4.5D-05, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 9.115169 1 V dxy 37 9.078569 1 V dxy
106 -6.630802 1 V gxxxy 113 -6.022887 1 V gxyzz
111 -5.978565 1 V gxyyy 16 -4.846219 1 V py
19 4.012440 1 V py 32 2.985307 1 V dxz
38 2.973336 1 V dxz 43 2.596920 1 V dxy
Vector 82 Occ=0.000000D+00 E= 1.411770D+00
MO Center= -7.2D-02, 9.5D-06, -2.9D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 11.494527 1 V s 5 -5.338263 1 V s
48 -5.048178 1 V dxx 7 4.788767 1 V s
51 -4.769029 1 V dyy 53 -4.787297 1 V dzz
39 -4.638742 1 V dyy 41 -4.543626 1 V dzz
30 4.241720 1 V dxx 129 -4.011990 2 N s
Vector 83 Occ=0.000000D+00 E= 1.583859D+00
MO Center= -2.7D-01, -2.6D-06, 8.0D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 5.424059 1 V gxyzz 112 3.539583 1 V gxyyz
111 -1.784994 1 V gxyyy 114 -1.213216 1 V gxzzz
98 -0.397719 1 V gxyzz 97 -0.253928 1 V gxyyz
20 -0.211516 1 V pz 17 0.148483 1 V pz
96 0.129865 1 V gxyyy 99 0.093908 1 V gxzzz
Vector 84 Occ=0.000000D+00 E= 1.583960D+00
MO Center= -2.7D-01, -2.5D-06, 7.9D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 5.411442 1 V gxyyz 113 -3.578557 1 V gxyzz
114 -1.799066 1 V gxzzz 111 1.174460 1 V gxyyy
97 -0.392516 1 V gxyyz 98 0.267798 1 V gxyzz
19 -0.174063 1 V py 16 0.138040 1 V py
99 0.135129 1 V gxzzz 96 -0.080005 1 V gxyyy
Vector 85 Occ=0.000000D+00 E= 1.593057D+00
MO Center= -2.8D-01, -5.5D-06, 1.7D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 3.097072 1 V gyyyz 118 -3.005791 1 V gyzzz
103 0.226664 1 V gyzzz 101 -0.210335 1 V gyyyz
4 -0.173476 1 V s 7 -0.143486 1 V s
117 -0.133955 1 V gyyzz 48 0.120480 1 V dxx
51 0.120818 1 V dyy 41 0.116489 1 V dzz
Vector 86 Occ=0.000000D+00 E= 1.593110D+00
MO Center= -2.8D-01, -5.5D-06, 1.7D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.578050 1 V gyyzz 115 -0.785292 1 V gyyyy
119 -0.739732 1 V gzzzz 102 -0.334005 1 V gyyzz
116 0.113742 1 V gyyyz 39 0.057147 1 V dyy
104 0.055589 1 V gzzzz 4 -0.054677 1 V s
7 -0.051687 1 V s 34 -0.049588 1 V dyz
Vector 87 Occ=0.000000D+00 E= 1.602494D+00
MO Center= -1.2D-01, 3.1D-05, -9.7D-05, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 19.450434 1 V s 7 16.369044 1 V s
48 -13.695947 1 V dxx 51 -13.237589 1 V dyy
53 -13.243886 1 V dzz 39 -10.459771 1 V dyy
41 -10.431943 1 V dzz 6 -9.905996 1 V s
36 -9.815090 1 V dxx 5 -7.548191 1 V s
Vector 88 Occ=0.000000D+00 E= 1.638519D+00
MO Center= 7.9D-02, 7.3D-06, -2.2D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 3.561220 1 V pz 112 2.991954 1 V gxyyz
114 2.861099 1 V gxzzz 17 -2.483166 1 V pz
72 1.466482 1 V fxxz 32 -1.296861 1 V dxz
38 -1.288270 1 V dxz 145 1.230517 2 N dxz
82 -1.173538 1 V fxxz 19 -1.158874 1 V py
Vector 89 Occ=0.000000D+00 E= 1.652195D+00
MO Center= 9.3D-02, 4.4D-06, -1.4D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 3.909693 1 V py 111 2.970994 1 V gxyyy
113 2.845112 1 V gxyzz 16 -2.260823 1 V py
81 -1.425005 1 V fxxy 31 -1.334099 1 V dxy
37 -1.329675 1 V dxy 20 1.270132 1 V pz
71 1.266231 1 V fxxy 144 1.225319 2 N dxy
Vector 90 Occ=0.000000D+00 E= 1.660510D+00
MO Center= -8.2D-01, -1.9D-05, 5.9D-05, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 11.438874 1 V px 80 -9.033625 1 V fxxx
83 -8.017304 1 V fxyy 85 -8.010182 1 V fxzz
4 7.929001 1 V s 7 6.997773 1 V s
36 -6.425952 1 V dxx 15 5.971217 1 V px
51 -5.427630 1 V dyy 53 -5.426501 1 V dzz
Vector 91 Occ=0.000000D+00 E= 1.719472D+00
MO Center= -2.9D-01, -6.2D-06, 1.9D-05, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 17.999136 1 V pz 82 -9.666388 1 V fxxz
87 -9.561508 1 V fyyz 89 -9.566950 1 V fzzz
19 -5.874814 1 V py 14 5.635108 1 V pz
72 -4.658723 1 V fxxz 77 -4.525975 1 V fyyz
79 -4.517212 1 V fzzz 81 3.154771 1 V fxxy
Vector 92 Occ=0.000000D+00 E= 1.725583D+00
MO Center= -2.8D-01, 1.3D-06, -3.3D-06, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 18.038168 1 V py 81 -9.606785 1 V fxxy
86 -9.526038 1 V fyyy 88 -9.530599 1 V fyzz
20 5.887251 1 V pz 13 5.619750 1 V py
71 -4.685524 1 V fxxy 76 -4.510045 1 V fyyy
78 -4.502831 1 V fyzz 82 -3.135710 1 V fxxz
Vector 93 Occ=0.000000D+00 E= 1.770215D+00
MO Center= -1.7D-02, -5.3D-06, 1.7D-05, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.915041 1 V gxxyz 116 -1.513989 1 V gyyyz
118 -1.501294 1 V gyzzz 147 -1.196527 2 N dyz
110 0.743175 1 V gxxzz 108 -0.734323 1 V gxxyy
40 0.703601 1 V dyz 34 0.631072 1 V dyz
84 0.626062 1 V fxyz 74 0.589356 1 V fxyz
Vector 94 Occ=0.000000D+00 E= 1.770690D+00
MO Center= -1.7D-02, -5.8D-06, 1.7D-05, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.466441 1 V gxxyy 110 -3.447517 1 V gxxzz
109 1.473253 1 V gxxyz 119 0.764644 1 V gzzzz
115 -0.742770 1 V gyyyy 148 0.674019 2 N dzz
129 -0.601069 2 N s 146 -0.521751 2 N dyy
85 -0.405038 1 V fxzz 33 0.388764 1 V dyy
Vector 95 Occ=0.000000D+00 E= 1.917543D+00
MO Center= 4.1D-01, 1.7D-06, -5.4D-06, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 11.604780 1 V px 133 -9.595080 2 N s
36 8.790219 1 V dxx 30 8.088793 1 V dxx
4 7.477850 1 V s 83 -6.445044 1 V fxyy
85 -6.457880 1 V fxzz 5 -5.088933 1 V s
12 4.556051 1 V px 15 4.370892 1 V px
Vector 96 Occ=0.000000D+00 E= 2.054368D+00
MO Center= 9.3D-01, -1.4D-05, 4.3D-05, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -19.735968 2 N s 133 -19.522029 2 N s
4 18.063548 1 V s 30 12.878379 1 V dxx
18 10.821398 1 V px 36 9.906758 1 V dxx
130 8.657852 2 N px 6 -6.520495 1 V s
12 5.693395 1 V px 5 -5.365626 1 V s
Vector 97 Occ=0.000000D+00 E= 2.128733D+00
MO Center= 1.2D+00, -1.1D-03, 3.4D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 14.129138 2 N s 4 -6.932231 1 V s
125 -4.833776 2 N s 30 -4.638224 1 V dxx
36 -4.653981 1 V dxx 105 4.460332 1 V gxxxx
143 -4.251805 2 N dxx 5 4.131075 1 V s
146 -3.237451 2 N dyy 148 -3.221629 2 N dzz
Vector 98 Occ=0.000000D+00 E= 2.131207D+00
MO Center= 4.2D-01, 1.1D-03, -3.3D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 11.382879 1 V pz 17 -9.224402 1 V pz
107 3.781166 1 V gxxxz 19 -3.706665 1 V py
38 3.302219 1 V dxz 112 -3.190580 1 V gxyyz
114 -3.188654 1 V gxzzz 16 3.003863 1 V py
32 2.967506 1 V dxz 145 2.831249 2 N dxz
Vector 99 Occ=0.000000D+00 E= 2.146243D+00
MO Center= 4.4D-01, -2.5D-06, 6.5D-06, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 11.329111 1 V py 16 -9.183102 1 V py
106 3.796197 1 V gxxxy 20 3.689179 1 V pz
37 3.253044 1 V dxy 111 -3.136873 1 V gxyyy
113 -3.131894 1 V gxyzz 17 -2.990282 1 V pz
31 2.919465 1 V dxy 144 2.848324 2 N dxy
Vector 100 Occ=0.000000D+00 E= 2.678254D+00
MO Center= 1.2D-01, -7.2D-07, 2.2D-06, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 32.786015 2 N s 133 27.313657 2 N s
30 -22.583114 1 V dxx 18 -22.362821 1 V px
36 -21.422300 1 V dxx 4 -16.711523 1 V s
12 -10.798699 1 V px 130 -9.637853 2 N px
48 -9.054682 1 V dxx 15 -8.532354 1 V px
Vector 101 Occ=0.000000D+00 E= 2.893989D+00
MO Center= -3.2D-01, 5.8D-06, -1.8D-05, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 37.908075 1 V s 5 -24.035596 1 V s
51 -18.099661 1 V dyy 53 -18.096670 1 V dzz
48 -16.647705 1 V dxx 7 16.122233 1 V s
39 -12.498731 1 V dyy 41 -12.519811 1 V dzz
36 -9.565052 1 V dxx 6 -8.449795 1 V s
Vector 102 Occ=0.000000D+00 E= 3.366001D+00
MO Center= -2.8D-01, -2.4D-06, -5.8D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.676939 1 V dyz 34 4.568323 1 V dyz
109 -4.513553 1 V gxxyz 116 -4.479312 1 V gyyyz
118 -4.481489 1 V gyzzz 46 -0.875125 1 V dyz
52 -0.690485 1 V dyz 129 -0.502450 2 N s
30 0.391275 1 V dxx 36 0.353408 1 V dxx
Vector 103 Occ=0.000000D+00 E= 3.366299D+00
MO Center= -2.8D-01, 4.5D-06, -2.9D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.647900 1 V dzz 35 2.492027 1 V dzz
119 -2.407041 1 V gzzzz 108 2.358981 1 V gxxyy
110 -2.144129 1 V gxxzz 33 -2.066038 1 V dyy
115 2.063000 1 V gyyyy 39 -2.018893 1 V dyy
129 0.639747 2 N s 45 0.509695 1 V dyy
Vector 104 Occ=0.000000D+00 E= 3.374170D+00
MO Center= -3.0D-01, 2.0D-05, -6.2D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -4.587704 1 V gxxxz 38 4.459708 1 V dxz
32 4.331619 1 V dxz 112 -4.227018 1 V gxyyz
114 -4.227617 1 V gxzzz 106 1.491623 1 V gxxxy
37 -1.450011 1 V dxy 31 -1.408371 1 V dxy
111 1.374356 1 V gxyyy 113 1.374976 1 V gxyzz
Vector 105 Occ=0.000000D+00 E= 3.379643D+00
MO Center= -3.0D-01, -1.2D-06, 2.4D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 -4.606155 1 V gxxxy 37 4.471604 1 V dxy
31 4.348470 1 V dxy 111 -4.232616 1 V gxyyy
113 -4.233477 1 V gxyzz 107 -1.497674 1 V gxxxz
38 1.453920 1 V dxz 32 1.413878 1 V dxz
112 -1.375234 1 V gxyyz 114 -1.376622 1 V gxzzz
Vector 106 Occ=0.000000D+00 E= 3.391403D+00
MO Center= -2.0D-01, -1.7D-05, 5.4D-05, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -6.224426 2 N s 4 5.838750 1 V s
30 4.453458 1 V dxx 36 3.867751 1 V dxx
39 -3.658226 1 V dyy 105 -3.662387 1 V gxxxx
117 3.598697 1 V gyyzz 41 -3.145884 1 V dzz
18 2.867258 1 V px 33 -2.535672 1 V dyy
Vector 107 Occ=0.000000D+00 E= 3.583255D+00
MO Center= -2.7D-01, 7.9D-06, -2.4D-05, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 26.707931 1 V pz 20 -10.074482 1 V pz
16 -8.689145 1 V py 14 7.101229 1 V pz
72 -7.067187 1 V fxxz 77 -6.950331 1 V fyyz
79 -6.950957 1 V fzzz 82 -6.582318 1 V fxxz
87 -6.500380 1 V fyyz 89 -6.499968 1 V fzzz
Vector 108 Occ=0.000000D+00 E= 3.591271D+00
MO Center= -2.7D-01, -2.3D-06, 7.0D-06, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 26.712366 1 V py 19 -10.088757 1 V py
17 8.690557 1 V pz 13 7.098876 1 V py
71 -7.063332 1 V fxxy 76 -6.949476 1 V fyyy
78 -6.950015 1 V fyzz 81 -6.576992 1 V fxxy
86 -6.495060 1 V fyyy 88 -6.494953 1 V fyzz
Vector 109 Occ=0.000000D+00 E= 3.616873D+00
MO Center= -3.4D-01, -1.8D-05, 5.6D-05, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 9.108029 1 V px 70 -8.130183 1 V fxxx
73 -7.547544 1 V fxyy 75 -7.547559 1 V fxzz
12 7.365924 1 V px 15 6.493641 1 V px
83 -5.698629 1 V fxyy 85 -5.696882 1 V fxzz
80 -5.269179 1 V fxxx 21 3.655806 1 V px
Vector 110 Occ=0.000000D+00 E= 3.919009D+00
MO Center= 1.2D+00, 7.1D-06, -2.2D-05, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.000457 1 V gxxxz 17 1.977179 1 V pz
128 -1.675577 2 N pz 124 1.219131 2 N pz
38 -0.958966 1 V dxz 32 -0.828100 1 V dxz
87 -0.819139 1 V fyyz 89 -0.819424 1 V fzzz
132 0.770649 2 N pz 82 -0.750770 1 V fxxz
Vector 111 Occ=0.000000D+00 E= 3.960888D+00
MO Center= 1.2D+00, 4.8D-07, -1.5D-06, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.951366 1 V gxxxy 16 1.861972 1 V py
127 -1.669474 2 N py 123 1.219059 2 N py
37 -0.928368 1 V dxy 31 -0.798698 1 V dxy
86 -0.777843 1 V fyyy 88 -0.778134 1 V fyzz
131 0.768223 2 N py 81 -0.707613 1 V fxxy
Vector 112 Occ=0.000000D+00 E= 4.685943D+00
MO Center= 2.3D-01, -1.1D-06, 3.5D-06, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.719687 1 V s 5 -3.325056 1 V s
95 2.250059 1 V gxxzz 93 2.138672 1 V gxxyy
129 1.851053 2 N s 126 1.447304 2 N px
6 1.295602 1 V s 105 1.293013 1 V gxxxx
51 -1.222199 1 V dyy 53 -1.223333 1 V dzz
Vector 113 Occ=0.000000D+00 E= 4.756645D+00
MO Center= -2.9D-01, 9.7D-07, -3.0D-06, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.293264 1 V fyzz 67 1.084335 1 V fyyz
78 -1.059460 1 V fyzz 66 -0.758306 1 V fyyy
77 -0.505403 1 V fyyz 88 0.386001 1 V fyzz
69 -0.372496 1 V fzzz 76 0.353139 1 V fyyy
87 0.179187 1 V fyyz 79 0.168977 1 V fzzz
Vector 114 Occ=0.000000D+00 E= 4.756647D+00
MO Center= -2.9D-01, 9.8D-07, -3.0D-06, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.284188 1 V fyyz 68 -1.101111 1 V fyzz
77 -1.059459 1 V fyyz 69 -0.767388 1 V fzzz
78 0.505479 1 V fyzz 87 0.381304 1 V fyyz
66 0.355714 1 V fyyy 79 0.353147 1 V fzzz
88 -0.187820 1 V fyzz 76 -0.168901 1 V fyyy
Vector 115 Occ=0.000000D+00 E= 4.763113D+00
MO Center= 7.5D-01, 3.9D-06, -1.2D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.036504 1 V fxyz 141 -1.287992 2 N dyz
74 -1.026292 1 V fxyz 147 0.755203 2 N dyz
94 -0.720412 1 V gxxyz 63 -0.708142 1 V fxyy
65 0.711281 1 V fxzz 140 0.447476 2 N dyy
142 -0.446759 2 N dzz 73 0.358656 1 V fxyy
Vector 116 Occ=0.000000D+00 E= 4.763265D+00
MO Center= 9.1D-01, 5.2D-06, -1.6D-05, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.190740 1 V fxyz 141 -0.955148 2 N dyz
63 0.937612 1 V fxyy 5 -0.823574 1 V s
65 -0.783761 1 V fxzz 142 0.704123 2 N dzz
140 -0.668436 2 N dyy 4 0.649851 1 V s
74 -0.612425 1 V fxyz 147 0.554434 2 N dyz
Vector 117 Occ=0.000000D+00 E= 4.766304D+00
MO Center= 1.5D-01, 8.7D-07, -1.3D-06, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.877165 1 V fxyz 74 -1.284856 1 V fxyz
65 -1.066960 1 V fxzz 63 0.995003 1 V fxyy
141 0.871546 2 N dyz 5 0.696658 1 V s
84 0.665875 1 V fxyz 4 -0.654440 1 V s
73 -0.500424 1 V fxyy 147 -0.434258 2 N dyz
Vector 118 Occ=0.000000D+00 E= 4.766338D+00
MO Center= 2.8D-01, 3.5D-07, -2.5D-06, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.813295 1 V fxyz 65 1.418030 1 V fxzz
63 -1.392443 1 V fxyy 74 -0.800501 1 V fxyz
141 0.701592 2 N dyz 73 0.638596 1 V fxyy
75 -0.612369 1 V fxzz 142 0.465564 2 N dzz
84 0.457912 1 V fxyz 140 -0.455277 2 N dyy
Vector 119 Occ=0.000000D+00 E= 4.878558D+00
MO Center= 4.5D-01, -4.2D-06, 1.3D-05, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 3.849806 1 V pz 17 -2.482471 1 V pz
62 -1.668781 1 V fxxz 145 1.513225 2 N dxz
139 -1.301137 2 N dxz 19 -1.252104 1 V py
32 1.188492 1 V dxz 99 -1.115500 1 V gxzzz
72 1.095133 1 V fxxz 97 -1.098659 1 V gxyyz
Vector 120 Occ=0.000000D+00 E= 4.898229D+00
MO Center= 2.4D-01, 1.3D-06, -4.0D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 3.860070 1 V py 16 -2.677856 1 V py
61 -1.878056 1 V fxxy 144 1.408371 2 N dxy
71 1.272413 1 V fxxy 20 1.255485 1 V pz
98 -1.122585 1 V gxyzz 96 -1.099300 1 V gxyyy
138 -1.096383 2 N dxy 31 1.028366 1 V dxy
Vector 121 Occ=0.000000D+00 E= 4.971736D+00
MO Center= 9.2D-01, -1.7D-05, 5.1D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -27.604399 1 V s 4 27.026534 1 V s
6 11.191369 1 V s 48 -11.105721 1 V dxx
51 -9.915628 1 V dyy 53 -9.914658 1 V dzz
7 6.417336 1 V s 117 5.765996 1 V gyyzz
110 5.195075 1 V gxxzz 108 5.150275 1 V gxxyy
Vector 122 Occ=0.000000D+00 E= 4.984575D+00
MO Center= 5.6D-01, 1.7D-05, -5.2D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 1.748250 1 V fxxz 17 1.726178 1 V pz
139 -1.352535 2 N dxz 72 -1.342729 1 V fxxz
107 -1.014962 1 V gxxxz 32 0.824500 1 V dxz
20 -0.698935 1 V pz 38 0.682075 1 V dxz
61 -0.568331 1 V fxxy 145 0.568330 2 N dxz
Vector 123 Occ=0.000000D+00 E= 5.011802D+00
MO Center= 7.5D-01, -7.1D-06, 2.2D-05, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 1.524120 1 V fxxy 138 -1.499302 2 N dxy
16 1.460493 1 V py 71 -1.204210 1 V fxxy
106 -1.088138 1 V gxxxy 31 0.937567 1 V dxy
37 0.767715 1 V dxy 144 0.727621 2 N dxy
86 -0.514362 1 V fyyy 88 -0.512695 1 V fyzz
Vector 124 Occ=0.000000D+00 E= 5.072330D+00
MO Center= -2.8D-01, 8.1D-06, -2.5D-05, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -3.349846 1 V gyzzz 101 3.303444 1 V gyyyz
118 1.351509 1 V gyzzz 116 -1.339816 1 V gyyyz
102 -0.170137 1 V gyyzz 94 0.135036 1 V gxxyz
109 -0.068744 1 V gxxyz 117 0.065869 1 V gyyzz
98 0.059837 1 V gxyzz 95 -0.053200 1 V gxxzz
Vector 125 Occ=0.000000D+00 E= 5.072356D+00
MO Center= -2.8D-01, 8.3D-06, -2.5D-05, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 4.950055 1 V gyyzz 117 -2.046435 1 V gyyzz
104 -0.863348 1 V gzzzz 100 -0.839615 1 V gyyyy
119 0.325404 1 V gzzzz 115 0.319410 1 V gyyyy
5 0.291730 1 V s 3 0.191357 1 V s
103 -0.130718 1 V gyzzz 93 -0.111862 1 V gxxyy
Vector 126 Occ=0.000000D+00 E= 5.073355D+00
MO Center= -2.8D-01, -8.6D-06, 2.7D-05, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 6.027083 1 V gxyzz 97 3.668708 1 V gxyyz
113 -2.434069 1 V gxyzz 96 -1.991999 1 V gxyyy
112 -1.470678 1 V gxyyz 99 -1.263766 1 V gxzzz
111 0.799227 1 V gxyyy 114 0.518090 1 V gxzzz
20 -0.073835 1 V pz 17 0.064260 1 V pz
Vector 127 Occ=0.000000D+00 E= 5.073363D+00
MO Center= -2.8D-01, -9.1D-06, 2.7D-05, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.002823 1 V gxyyz 98 -3.728006 1 V gxyzz
112 -2.417016 1 V gxyyz 99 -2.016310 1 V gxzzz
113 1.512335 1 V gxyzz 96 1.204437 1 V gxyyy
114 0.816350 1 V gxzzz 111 -0.476464 1 V gxyyy
19 -0.075802 1 V py 16 0.063932 1 V py
Vector 128 Occ=0.000000D+00 E= 5.119263D+00
MO Center= -2.5D-01, 2.5D-06, -8.1D-06, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 6.711253 1 V gxxyz 109 -3.083105 1 V gxxyz
93 -1.773899 1 V gxxyy 95 1.744823 1 V gxxzz
101 -1.142139 1 V gyyyz 103 -1.074783 1 V gyzzz
110 -0.817985 1 V gxxzz 108 0.798694 1 V gxxyy
116 0.590512 1 V gyyyz 118 0.563414 1 V gyzzz
Vector 129 Occ=0.000000D+00 E= 5.119580D+00
MO Center= -2.5D-01, 2.4D-06, -7.0D-06, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.517017 1 V gxxyz 95 -3.458916 1 V gxxzz
93 3.250509 1 V gxxyy 109 -1.615658 1 V gxxyz
108 -1.606515 1 V gxxyy 110 1.476052 1 V gxxzz
101 -0.648544 1 V gyyyz 4 -0.633744 1 V s
100 -0.598920 1 V gyyyy 5 0.583045 1 V s
Vector 130 Occ=0.000000D+00 E= 5.206882D+00
MO Center= -1.3D-01, 1.5D-06, -4.8D-06, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 3.475888 1 V pz 92 -3.431937 1 V gxxxz
17 -2.772026 1 V pz 97 2.352694 1 V gxyyz
99 2.273208 1 V gxzzz 112 -1.913579 1 V gxyyz
107 1.899769 1 V gxxxz 114 -1.882118 1 V gxzzz
38 1.313472 1 V dxz 32 1.293017 1 V dxz
Vector 131 Occ=0.000000D+00 E= 5.216541D+00
MO Center= -1.0D-01, -1.4D-06, 4.1D-06, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 3.524056 1 V py 91 -3.410041 1 V gxxxy
16 -2.769504 1 V py 96 2.282884 1 V gxyyy
98 2.201199 1 V gxyzz 111 -1.901885 1 V gxyyy
106 1.865771 1 V gxxxy 113 -1.869293 1 V gxyzz
37 1.348929 1 V dxy 31 1.337717 1 V dxy
Vector 132 Occ=0.000000D+00 E= 5.261321D+00
MO Center= -8.1D-02, -3.2D-06, 1.0D-05, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 6.595636 2 N s 18 -5.114889 1 V px
30 -4.097463 1 V dxx 108 4.044061 1 V gxxyy
36 -3.987707 1 V dxx 110 4.004398 1 V gxxzz
5 -3.270716 1 V s 48 -3.191891 1 V dxx
129 2.961403 2 N s 15 -2.426591 1 V px
Vector 133 Occ=0.000000D+00 E= 5.434812D+00
MO Center= 2.4D-01, 1.3D-06, -4.1D-06, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 45.104547 1 V s 5 -38.078131 1 V s
51 -15.427737 1 V dyy 53 -15.427137 1 V dzz
48 -13.327808 1 V dxx 7 10.253693 1 V s
18 9.671747 1 V px 6 9.471663 1 V s
117 8.613571 1 V gyyzz 108 7.961233 1 V gxxyy
Vector 134 Occ=0.000000D+00 E= 5.996035D+00
MO Center= 5.5D-01, -2.4D-06, 7.5D-06, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 14.101101 1 V s 5 -12.760359 1 V s
129 -5.986296 2 N s 6 4.829556 1 V s
51 -4.511997 1 V dyy 53 -4.511713 1 V dzz
48 -4.221937 1 V dxx 117 3.611205 1 V gyyzz
36 3.545222 1 V dxx 70 -3.528238 1 V fxxx
Vector 135 Occ=0.000000D+00 E= 8.872237D+00
MO Center= -2.8D-01, 6.6D-07, -2.0D-06, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 20.989964 1 V pz 20 -12.195076 1 V pz
14 7.601243 1 V pz 16 -6.823307 1 V py
72 -4.281839 1 V fxxz 77 -4.267309 1 V fyyz
79 -4.267627 1 V fzzz 19 3.964322 1 V py
82 -3.291268 1 V fxxz 87 -3.294274 1 V fyyz
Vector 136 Occ=0.000000D+00 E= 8.879954D+00
MO Center= -2.8D-01, 3.0D-08, -9.4D-08, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 20.993606 1 V py 19 -12.201156 1 V py
13 7.600480 1 V py 17 6.824486 1 V pz
71 -4.281283 1 V fxxy 76 -4.266846 1 V fyyy
78 -4.267140 1 V fyzz 20 -3.966274 1 V pz
81 -3.290010 1 V fxxy 86 -3.293022 1 V fyyy
Vector 137 Occ=0.000000D+00 E= 8.903810D+00
MO Center= -2.5D-01, -8.2D-07, 2.5D-06, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 7.668981 1 V px 70 -4.686511 1 V fxxx
73 -4.686364 1 V fxyy 75 -4.686815 1 V fxzz
18 3.712061 1 V px 15 3.192041 1 V px
21 2.978549 1 V px 60 -2.793891 1 V fxxx
63 -2.786667 1 V fxyy 65 -2.785384 1 V fxzz
Vector 138 Occ=0.000000D+00 E= 1.022182D+01
MO Center= -2.8D-01, 2.8D-07, -8.3D-07, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 15.449122 1 V dyz 94 -10.371946 1 V gxxyz
101 -10.377175 1 V gyyyz 103 -10.376692 1 V gyzzz
46 -10.293753 1 V dyz 109 -7.633203 1 V gxxyz
116 -7.615845 1 V gyyyz 118 -7.616208 1 V gyzzz
33 -1.665562 1 V dyy 35 1.616939 1 V dzz
Vector 139 Occ=0.000000D+00 E= 1.022234D+01
MO Center= -2.8D-01, 2.7D-07, -8.8D-07, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 -7.779226 1 V dzz 33 7.669997 1 V dyy
93 -5.185824 1 V gxxyy 95 5.186089 1 V gxxzz
104 5.211425 1 V gzzzz 100 -5.165432 1 V gyyyy
45 -5.138268 1 V dyy 47 5.155399 1 V dzz
108 -3.825149 1 V gxxyy 110 3.808172 1 V gxxzz
Vector 140 Occ=0.000000D+00 E= 1.025276D+01
MO Center= -2.9D-01, -6.7D-07, 2.1D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 15.267568 1 V dxz 92 -10.119625 1 V gxxxz
97 -10.146670 1 V gxyyz 99 -10.146150 1 V gxzzz
44 -9.982808 1 V dxz 107 -7.749207 1 V gxxxz
112 -7.530808 1 V gxyyz 114 -7.531228 1 V gxzzz
31 -4.969868 1 V dxy 91 3.294125 1 V gxxxy
Vector 141 Occ=0.000000D+00 E= 1.026021D+01
MO Center= -2.9D-01, -4.2D-07, 1.3D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 15.265353 1 V dxy 91 -10.119358 1 V gxxxy
96 -10.146287 1 V gxyyy 98 -10.145749 1 V gxyzz
43 -9.982953 1 V dxy 106 -7.745969 1 V gxxxy
111 -7.529257 1 V gxyyy 113 -7.529643 1 V gxyzz
32 4.969161 1 V dxz 92 -3.294038 1 V gxxxz
Vector 142 Occ=0.000000D+00 E= 1.073594D+01
MO Center= -2.9D-01, -1.3D-07, 4.1D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 11.315812 1 V dxx 102 7.347561 1 V gyyzz
42 -6.568884 1 V dxx 90 -5.955961 1 V gxxxx
33 -5.787292 1 V dyy 35 -5.720703 1 V dzz
117 5.439355 1 V gyyzz 129 -5.309201 2 N s
105 -4.653758 1 V gxxxx 4 4.029189 1 V s
Vector 143 Occ=0.000000D+00 E= 1.209769D+01
MO Center= -2.9D-01, -1.0D-07, 3.1D-07, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 26.612427 1 V s 5 -21.795761 1 V s
4 20.711080 1 V s 30 17.072542 1 V dxx
33 14.745407 1 V dyy 35 14.721118 1 V dzz
36 11.236114 1 V dxx 39 9.499219 1 V dyy
41 9.496964 1 V dzz 93 -8.573079 1 V gxxyy
Vector 144 Occ=0.000000D+00 E= 1.276746D+01
MO Center= 1.4D+00, 1.1D-09, -3.3D-09, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 8.291005 2 N s 125 6.933550 2 N s
140 -3.227278 2 N dyy 142 -3.225381 2 N dzz
137 -3.204594 2 N dxx 146 -2.603766 2 N dyy
148 -2.604767 2 N dzz 143 -2.328041 2 N dxx
4 -2.249440 1 V s 18 -1.934220 1 V px
Vector 145 Occ=0.000000D+00 E= 5.039178D+01
MO Center= 1.3D+00, 3.9D-10, -1.1D-09, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.315093 1 V s 129 8.931956 2 N s
4 6.826816 1 V s 33 6.727009 1 V dyy
35 6.727083 1 V dzz 3 -5.807663 1 V s
2 -5.512154 1 V s 125 5.223693 2 N s
30 4.635513 1 V dxx 121 -4.306318 2 N s
Vector 146 Occ=0.000000D+00 E= 5.100474D+01
MO Center= -2.0D-01, -1.4D-09, 4.3D-09, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 43.482866 1 V s 4 41.609441 1 V s
30 29.545233 1 V dxx 33 27.830820 1 V dyy
35 27.830979 1 V dzz 2 -21.530642 1 V s
3 -21.374305 1 V s 5 -15.085903 1 V s
93 -10.657184 1 V gxxyy 95 -10.657281 1 V gxxzz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.969312D+02
MO Center= -2.8D-01, 2.2D-11, -6.9D-11, r^2= 1.7D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.981044 1 V s 2 -0.201250 1 V s
Vector 2 Occ=1.000000D+00 E=-2.225161D+01
MO Center= -2.8D-01, -1.6D-08, 5.0D-08, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.956424 1 V s 1 0.212319 1 V s
4 -0.143669 1 V s 5 0.137509 1 V s
6 -0.110918 1 V s 30 -0.041879 1 V dxx
3 -0.040631 1 V s 36 -0.040828 1 V dxx
39 -0.032607 1 V dyy 41 -0.032702 1 V dzz
Vector 3 Occ=1.000000D+00 E=-1.878093D+01
MO Center= -2.8D-01, 3.2D-09, -9.9D-09, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.000628 1 V px
Vector 4 Occ=1.000000D+00 E=-1.874848D+01
MO Center= -2.8D-01, 1.2D-08, -3.6D-08, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.950971 1 V pz 10 -0.310496 1 V py
Vector 5 Occ=1.000000D+00 E=-1.874695D+01
MO Center= -2.8D-01, -1.7D-09, 5.1D-09, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.950959 1 V py 11 0.310493 1 V pz
Vector 6 Occ=1.000000D+00 E=-1.437675D+01
MO Center= 1.4D+00, -3.0D-08, 9.3D-08, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.559185 2 N s 121 0.458237 2 N s
129 0.055816 2 N s
Vector 7 Occ=1.000000D+00 E=-2.613662D+00
MO Center= -2.8D-01, 8.1D-07, -2.5D-06, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.701884 1 V s 4 -0.272331 1 V s
30 0.202987 1 V dxx 6 -0.150973 1 V s
35 0.150000 1 V dzz 33 0.148254 1 V dyy
5 -0.112169 1 V s 36 0.062714 1 V dxx
39 0.058155 1 V dyy 41 0.058134 1 V dzz
Vector 8 Occ=1.000000D+00 E=-1.701916D+00
MO Center= -2.7D-01, 8.7D-07, -2.7D-06, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.010317 1 V px 18 0.043164 1 V px
125 0.039967 2 N s 30 0.026047 1 V dxx
133 -0.026036 2 N s
Vector 9 Occ=1.000000D+00 E=-1.615367D+00
MO Center= -2.8D-01, -7.5D-07, 2.2D-06, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.954210 1 V pz 13 -0.320621 1 V py
17 -0.183071 1 V pz 20 0.153441 1 V pz
16 0.061459 1 V py 19 -0.051523 1 V py
Vector 10 Occ=1.000000D+00 E=-1.614893D+00
MO Center= -2.8D-01, 2.7D-07, -7.4D-07, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.954803 1 V py 14 0.320808 1 V pz
16 -0.178260 1 V py 19 0.150411 1 V py
17 -0.059949 1 V pz 20 0.050571 1 V pz
Vector 11 Occ=1.000000D+00 E=-7.275193D-01
MO Center= 1.2D+00, 6.7D-07, -2.1D-06, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.582585 2 N s 129 0.325214 2 N s
121 -0.193678 2 N s 12 -0.174712 1 V px
30 0.146742 1 V dxx 120 -0.125883 2 N s
3 -0.096950 1 V s 35 -0.080166 1 V dzz
33 -0.075509 1 V dyy 5 0.058669 1 V s
Vector 12 Occ=1.000000D+00 E=-3.325412D-01
MO Center= 1.1D+00, 1.1D-04, -3.3D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.474302 1 V dxx 126 -0.366181 2 N px
122 -0.262415 2 N px 130 -0.252612 2 N px
129 -0.247772 2 N s 35 -0.217290 1 V dzz
33 -0.209893 1 V dyy 133 -0.192888 2 N s
125 -0.104038 2 N s 3 -0.092338 1 V s
Vector 13 Occ=1.000000D+00 E=-3.251571D-01
MO Center= 1.0D+00, 2.5D-08, -1.8D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.595263 1 V dxy 127 0.346962 2 N py
131 0.312449 2 N py 123 0.238265 2 N py
32 0.193346 1 V dxz 128 0.112694 2 N pz
132 0.101457 2 N pz 106 0.088674 1 V gxxxy
124 0.077385 2 N pz 13 -0.065666 1 V py
Vector 14 Occ=0.000000D+00 E=-2.164981D-01
MO Center= 8.7D-01, -1.3D-04, 3.9D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.743608 1 V dxz 128 0.300492 2 N pz
132 0.295018 2 N pz 31 -0.241439 1 V dxy
124 0.206430 2 N pz 20 0.109165 1 V pz
127 -0.097567 2 N py 131 -0.095813 2 N py
107 0.090159 1 V gxxxz 136 0.072049 2 N pz
Vector 15 Occ=0.000000D+00 E=-1.072894D-01
MO Center= -2.5D-01, -4.1D-05, 1.2D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.405593 1 V s 30 -0.405397 1 V dxx
35 0.297723 1 V dzz 33 0.293204 1 V dyy
7 0.167149 1 V s 3 -0.155242 1 V s
129 -0.116598 2 N s 130 -0.101199 2 N px
134 -0.094682 2 N px 126 -0.079155 2 N px
Vector 16 Occ=0.000000D+00 E=-6.937437D-02
MO Center= -1.4D-01, -6.5D-05, 2.2D-04, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.373459 1 V dxy 32 0.445531 1 V dxz
19 -0.397673 1 V py 16 0.273488 1 V py
131 -0.205139 2 N py 49 0.190014 1 V dxy
135 -0.174425 2 N py 127 -0.166001 2 N py
20 -0.128767 1 V pz 123 -0.113606 2 N py
Vector 17 Occ=0.000000D+00 E=-6.340499D-02
MO Center= -2.8D-01, -1.9D-04, -1.3D-04, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.566724 1 V dyz 52 0.246284 1 V dyz
35 -0.119410 1 V dzz 33 0.115760 1 V dyy
109 0.100724 1 V gxxyz 40 0.086702 1 V dyz
46 0.070750 1 V dyz 118 0.059360 1 V gyzzz
116 0.057871 1 V gyyyz 94 0.049576 1 V gxxyz
Vector 18 Occ=0.000000D+00 E=-6.313458D-02
MO Center= -2.7D-01, 2.2D-04, 1.6D-05, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 -0.784739 1 V dzz 33 0.780816 1 V dyy
34 -0.234257 1 V dyz 53 -0.123964 1 V dzz
51 0.119731 1 V dyy 108 0.052381 1 V gxxyy
110 -0.050296 1 V gxxzz 41 -0.042337 1 V dzz
39 0.041262 1 V dyy 52 -0.038705 1 V dyz
Vector 19 Occ=0.000000D+00 E=-5.277162D-02
MO Center= -9.2D-02, 5.6D-04, -1.7D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.247055 1 V dxz 20 -0.560882 1 V pz
31 -0.404514 1 V dxy 17 0.396372 1 V pz
132 -0.209232 2 N pz 136 -0.199825 2 N pz
50 0.196243 1 V dxz 19 0.182273 1 V py
128 -0.162949 2 N pz 16 -0.128996 1 V py
Vector 20 Occ=0.000000D+00 E=-3.408268D-02
MO Center= -1.0D+00, -5.0D-04, 1.5D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.570214 1 V dxx 8 0.439247 1 V s
7 0.242552 1 V s 33 -0.233156 1 V dyy
35 -0.218236 1 V dzz 4 0.216873 1 V s
15 -0.211422 1 V px 18 -0.211958 1 V px
130 0.195994 2 N px 134 0.175328 2 N px
Vector 21 Occ=0.000000D+00 E= 4.300599D-03
MO Center= 2.8D+00, -1.6D-03, -9.0D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.646607 1 V s 59 -0.895547 1 V dzz
57 -0.868274 1 V dyy 54 -0.759999 1 V dxx
27 0.650406 1 V px 7 -0.488114 1 V s
129 -0.315340 2 N s 48 -0.299237 1 V dxx
51 -0.300055 1 V dyy 53 -0.299271 1 V dzz
Vector 22 Occ=0.000000D+00 E= 1.291351D-02
MO Center= -2.2D-02, 1.1D-03, 8.7D-04, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.247929 1 V py 19 -2.463285 1 V py
17 1.053145 1 V pz 28 1.002695 1 V py
20 -0.798854 1 V pz 31 0.361217 1 V dxy
29 0.324162 1 V pz 86 -0.312112 1 V fyyy
88 -0.311218 1 V fyzz 81 -0.294757 1 V fxxy
Vector 23 Occ=0.000000D+00 E= 1.787848D-02
MO Center= -3.3D+00, 1.4D-02, -4.3D-02, r^2= 3.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 6.098375 1 V s 54 -1.876042 1 V dxx
57 -1.744008 1 V dyy 59 -1.750541 1 V dzz
133 -1.608261 2 N s 27 -1.064775 1 V px
24 0.823054 1 V px 51 -0.770829 1 V dyy
53 -0.767437 1 V dzz 4 0.653715 1 V s
Vector 24 Occ=0.000000D+00 E= 1.805695D-02
MO Center= -1.4D-01, -1.5D-02, 4.3D-02, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.385418 1 V pz 20 -3.443627 1 V pz
16 -1.413120 1 V py 29 1.150717 1 V pz
19 1.109563 1 V py 26 -0.481187 1 V pz
82 -0.413968 1 V fxxz 89 -0.415417 1 V fzzz
87 -0.410093 1 V fyyz 32 0.392628 1 V dxz
Vector 25 Occ=0.000000D+00 E= 4.957193D-02
MO Center= 3.3D-01, 8.0D-05, 5.3D-04, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 5.723245 1 V py 19 -4.949228 1 V py
17 1.862402 1 V pz 20 -1.610139 1 V pz
25 -1.314055 1 V py 55 1.151205 1 V dxy
28 0.867031 1 V py 81 -0.626448 1 V fxxy
88 -0.531116 1 V fyzz 86 -0.527955 1 V fyyy
Vector 26 Occ=0.000000D+00 E= 5.222019D-02
MO Center= 1.5D-01, -3.7D-04, -2.0D-05, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.650125 1 V pz 20 -3.211729 1 V pz
56 1.449096 1 V dxz 16 -1.165982 1 V py
19 1.027103 1 V py 26 -0.897564 1 V pz
29 0.560277 1 V pz 55 -0.471715 1 V dxy
50 -0.430144 1 V dxz 82 -0.424242 1 V fxxz
Vector 27 Occ=0.000000D+00 E= 5.387687D-02
MO Center= 1.4D+00, 1.1D-03, -1.1D-03, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 8.339492 1 V s 57 -3.253378 1 V dyy
59 -2.909836 1 V dzz 54 -2.696383 1 V dxx
48 -1.088595 1 V dxx 53 -1.025019 1 V dzz
24 -0.974659 1 V px 51 -0.967620 1 V dyy
27 0.723009 1 V px 129 -0.517020 2 N s
Vector 28 Occ=0.000000D+00 E= 5.603753D-02
MO Center= -9.9D-01, 8.4D-04, 2.1D-04, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.648135 1 V py 19 -7.152021 1 V py
17 2.784303 1 V pz 20 -2.302577 1 V pz
25 -1.599517 1 V py 55 -1.356804 1 V dxy
28 1.014327 1 V py 81 -0.804924 1 V fxxy
86 -0.792430 1 V fyyy 88 -0.792450 1 V fyzz
Vector 29 Occ=0.000000D+00 E= 5.695485D-02
MO Center= -8.2D-01, -8.6D-04, -1.4D-03, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.978393 1 V s 54 -1.777899 1 V dxx
24 -1.008664 1 V px 133 0.995936 2 N s
129 -0.773156 2 N s 27 0.557990 1 V px
51 -0.490625 1 V dyy 53 -0.414867 1 V dzz
7 -0.288494 1 V s 59 -0.280254 1 V dzz
Vector 30 Occ=0.000000D+00 E= 5.779635D-02
MO Center= -2.8D-01, 1.2D-03, -5.6D-04, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.599740 1 V dyz 57 -0.550249 1 V dyy
59 0.490071 1 V dzz 40 0.330344 1 V dyz
52 -0.322904 1 V dyz 116 -0.165588 1 V gyyyz
118 -0.165701 1 V gyzzz 109 -0.164668 1 V gxxyz
39 -0.109663 1 V dyy 51 0.106995 1 V dyy
Vector 31 Occ=0.000000D+00 E= 5.945024D-02
MO Center= -2.6D-01, -2.4D-04, -5.3D-05, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 -1.447112 1 V dzz 8 1.407249 1 V s
58 0.976935 1 V dyz 51 -0.274932 1 V dyy
41 -0.239275 1 V dzz 133 -0.220497 2 N s
40 0.208802 1 V dyz 52 -0.204059 1 V dyz
48 -0.191806 1 V dxx 54 -0.188893 1 V dxx
Vector 32 Occ=0.000000D+00 E= 6.285767D-02
MO Center= -6.9D-01, -4.6D-04, 1.6D-03, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 10.241891 1 V pz 20 -8.513637 1 V pz
16 -3.322138 1 V py 19 2.761373 1 V py
26 -1.951386 1 V pz 29 1.100410 1 V pz
56 -1.085457 1 V dxz 82 -0.967637 1 V fxxz
87 -0.950515 1 V fyyz 89 -0.938945 1 V fzzz
Vector 33 Occ=0.000000D+00 E= 8.379642D-02
MO Center= -1.5D+00, -8.6D-05, 2.3D-04, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 6.876658 1 V s 133 -4.952448 2 N s
7 3.717491 1 V s 54 -3.155483 1 V dxx
24 3.020733 1 V px 57 -2.981595 1 V dyy
59 -2.975314 1 V dzz 4 2.446799 1 V s
53 -1.671315 1 V dzz 51 -1.652878 1 V dyy
Vector 34 Occ=0.000000D+00 E= 1.445387D-01
MO Center= -1.0D-02, -6.4D-05, 1.9D-05, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 35.302010 1 V py 19 -28.042910 1 V py
17 11.144249 1 V pz 20 -8.852793 1 V pz
86 -3.013083 1 V fyyy 88 -3.008635 1 V fyzz
81 -2.860233 1 V fxxy 25 -2.758022 1 V py
22 -1.749441 1 V py 13 1.430664 1 V py
Vector 35 Occ=0.000000D+00 E= 1.464304D-01
MO Center= 5.4D-04, -1.3D-04, 3.3D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 35.450368 1 V pz 20 -28.153656 1 V pz
16 -11.182161 1 V py 19 8.880473 1 V py
87 -3.028143 1 V fyyz 89 -3.034047 1 V fzzz
82 -2.890417 1 V fxxz 26 -2.744938 1 V pz
23 -1.758461 1 V pz 14 1.438792 1 V pz
Vector 36 Occ=0.000000D+00 E= 1.687891D-01
MO Center= 2.1D-01, 6.3D-05, -8.6D-05, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 9.758480 1 V s 8 7.785634 1 V s
57 -4.257362 1 V dyy 59 -4.202989 1 V dzz
54 -3.483230 1 V dxx 129 -3.036221 2 N s
53 -2.428525 1 V dzz 51 -2.327762 1 V dyy
133 -1.956494 2 N s 4 -1.818050 1 V s
Vector 37 Occ=0.000000D+00 E= 1.794566D-01
MO Center= 9.2D-01, 1.3D-04, -4.9D-04, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 6.248848 1 V s 7 5.996486 1 V s
54 -3.803338 1 V dxx 48 -3.132295 1 V dxx
57 -2.850155 1 V dyy 59 -2.857831 1 V dzz
134 2.812144 2 N px 4 2.467920 1 V s
51 -2.448753 1 V dyy 53 -2.441629 1 V dzz
Vector 38 Occ=0.000000D+00 E= 1.894371D-01
MO Center= 1.1D+00, 1.3D-04, 2.4D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 6.156678 1 V py 19 -4.760274 1 V py
135 2.809787 2 N py 25 -2.362863 1 V py
17 1.953207 1 V pz 20 -1.509869 1 V pz
49 -1.347074 1 V dxy 81 -1.137459 1 V fxxy
55 -1.051242 1 V dxy 136 0.896379 2 N pz
Vector 39 Occ=0.000000D+00 E= 1.987540D-01
MO Center= 1.2D+00, -1.1D-04, 1.9D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.532916 1 V pz 20 -3.420865 1 V pz
136 2.966227 2 N pz 26 -2.301292 1 V pz
50 -1.763542 1 V dxz 16 -1.452743 1 V py
19 1.096614 1 V py 82 -1.067238 1 V fxxz
135 -0.946730 2 N py 56 -0.925485 1 V dxz
Vector 40 Occ=0.000000D+00 E= 2.089040D-01
MO Center= -1.7D-01, 1.0D-04, -2.5D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.412334 1 V dyz 34 -1.792984 1 V dyz
40 -1.315941 1 V dyz 58 -1.167721 1 V dyz
109 0.670484 1 V gxxyz 116 0.647479 1 V gyyyz
118 0.647189 1 V gyzzz 53 0.629077 1 V dzz
51 -0.478287 1 V dyy 33 0.426967 1 V dyy
Vector 41 Occ=0.000000D+00 E= 2.114141D-01
MO Center= -1.8D-01, -7.4D-06, -1.0D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.652661 1 V dyy 7 -1.347941 1 V s
52 1.095976 1 V dyz 59 0.987336 1 V dzz
133 0.970337 2 N s 35 0.958384 1 V dzz
33 -0.828250 1 V dyy 34 -0.812187 1 V dyz
53 -0.749178 1 V dzz 41 0.734798 1 V dzz
Vector 42 Occ=0.000000D+00 E= 2.182541D-01
MO Center= -4.2D-01, -9.1D-05, -7.9D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.381141 1 V py 19 -10.948755 1 V py
17 4.279425 1 V pz 49 3.703421 1 V dxy
20 -3.501472 1 V pz 31 -1.752607 1 V dxy
135 -1.525473 2 N py 37 -1.447852 1 V dxy
50 1.186583 1 V dxz 88 -0.989356 1 V fyzz
Vector 43 Occ=0.000000D+00 E= 2.208242D-01
MO Center= -7.2D-01, 5.5D-04, -1.3D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 6.891217 1 V s 133 -6.542941 2 N s
4 3.404444 1 V s 53 -3.192691 1 V dzz
8 3.035579 1 V s 51 -3.001741 1 V dyy
24 2.593521 1 V px 54 -2.234187 1 V dxx
129 -1.792885 2 N s 57 -1.683539 1 V dyy
Vector 44 Occ=0.000000D+00 E= 2.225213D-01
MO Center= -4.5D-01, -3.5D-04, 1.2D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 13.141690 1 V pz 20 -10.683575 1 V pz
16 -4.217434 1 V py 50 3.529651 1 V dxz
19 3.428600 1 V py 32 -1.732489 1 V dxz
38 -1.455224 1 V dxz 136 -1.189578 2 N pz
49 -1.130511 1 V dxy 89 -1.000611 1 V fzzz
Vector 45 Occ=0.000000D+00 E= 2.430549D-01
MO Center= 6.8D-01, -1.5D-04, 3.5D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 9.592882 2 N s 7 -7.429864 1 V s
129 -3.584517 2 N s 4 -3.543649 1 V s
24 -3.161201 1 V px 8 -3.137776 1 V s
134 -2.341441 2 N px 57 2.211293 1 V dyy
59 2.181246 1 V dzz 48 1.798034 1 V dxx
Vector 46 Occ=0.000000D+00 E= 3.897186D-01
MO Center= -1.0D+00, 8.9D-05, -1.2D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 21.670029 1 V s 51 -9.073173 1 V dyy
53 -9.102695 1 V dzz 8 8.641960 1 V s
48 -7.808829 1 V dxx 4 6.110434 1 V s
129 -5.861172 2 N s 57 -5.328547 1 V dyy
59 -5.317401 1 V dzz 54 -5.264927 1 V dxx
Vector 47 Occ=0.000000D+00 E= 3.991388D-01
MO Center= -3.4D-01, -8.8D-05, 7.4D-05, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.547053 1 V fxyz 85 0.718996 1 V fxzz
83 -0.707341 1 V fxyy 40 0.446198 1 V dyz
34 0.412665 1 V dyz 7 0.402808 1 V s
52 -0.317507 1 V dyz 53 -0.246513 1 V dzz
116 -0.237784 1 V gyyyz 118 -0.238846 1 V gyzzz
Vector 48 Occ=0.000000D+00 E= 4.002542D-01
MO Center= -3.5D-01, -4.7D-05, -7.6D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 88.324311 1 V py 19 -73.070426 1 V py
17 28.413392 1 V pz 20 -23.506735 1 V pz
81 -8.417461 1 V fxxy 86 -8.408755 1 V fyyy
88 -8.419953 1 V fyzz 22 -4.472354 1 V py
25 -3.409414 1 V py 13 3.257022 1 V py
Vector 49 Occ=0.000000D+00 E= 4.014705D-01
MO Center= -3.4D-01, 2.2D-04, 7.2D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.802461 1 V fxyy 85 -1.738088 1 V fxzz
84 1.422245 1 V fxyz 7 1.407913 1 V s
51 -0.779333 1 V dyy 4 0.635426 1 V s
17 0.576769 1 V pz 8 0.541251 1 V s
48 -0.529172 1 V dxx 20 -0.477135 1 V pz
Vector 50 Occ=0.000000D+00 E= 4.019285D-01
MO Center= -3.4D-01, -2.2D-04, -4.2D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 88.228366 1 V pz 20 -72.979470 1 V pz
16 -28.420096 1 V py 19 23.507394 1 V py
89 -8.431745 1 V fzzz 82 -8.381634 1 V fxxz
87 -8.334959 1 V fyyz 23 -4.467262 1 V pz
26 -3.388687 1 V pz 14 3.257786 1 V pz
Vector 51 Occ=0.000000D+00 E= 4.312280D-01
MO Center= -2.8D-01, 2.3D-06, -2.9D-06, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.035199 1 V fyyz 88 -1.335231 1 V fyzz
16 -0.971243 1 V py 17 -0.964909 1 V pz
19 0.801941 1 V py 20 0.783055 1 V pz
86 0.565886 1 V fyyy 89 -0.544748 1 V fzzz
81 0.128739 1 V fxxy 82 0.087760 1 V fxxz
Vector 52 Occ=0.000000D+00 E= 4.325147D-01
MO Center= -2.8D-01, -1.1D-05, 3.0D-05, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.438975 1 V pz 20 -3.633642 1 V pz
87 -1.861766 1 V fyyz 88 -1.857950 1 V fyzz
16 -0.832032 1 V py 86 0.719202 1 V fyyy
19 0.690796 1 V py 82 -0.465575 1 V fxxz
23 -0.227491 1 V pz 14 0.170649 1 V pz
Vector 53 Occ=0.000000D+00 E= 4.473754D-01
MO Center= 2.6D-01, -1.8D-05, 3.2D-05, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 10.500435 2 N s 4 -7.736894 1 V s
129 -4.490411 2 N s 85 -4.264932 1 V fxzz
83 -4.205726 1 V fxyy 134 -3.989578 2 N px
5 3.733798 1 V s 15 2.891009 1 V px
24 -2.166301 1 V px 36 2.135180 1 V dxx
Vector 54 Occ=0.000000D+00 E= 5.306594D-01
MO Center= -5.1D-01, 5.4D-06, -1.4D-05, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 7.070656 1 V py 19 -5.443118 1 V py
81 3.459826 1 V fxxy 49 2.586267 1 V dxy
17 2.253479 1 V pz 20 -1.734985 1 V pz
135 -1.429436 2 N py 86 -1.237610 1 V fyyy
88 -1.214389 1 V fyzz 82 1.098887 1 V fxxz
Vector 55 Occ=0.000000D+00 E= 5.336373D-01
MO Center= -5.2D-01, 4.5D-05, -1.4D-04, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 6.582699 1 V pz 20 -5.035587 1 V pz
82 3.505463 1 V fxxz 50 2.606337 1 V dxz
16 -2.080382 1 V py 19 1.591047 1 V py
136 -1.404802 2 N pz 87 -1.182937 1 V fyyz
89 -1.180404 1 V fzzz 81 -1.115228 1 V fxxy
Vector 56 Occ=0.000000D+00 E= 5.423325D-01
MO Center= -1.1D+00, -4.1D-05, 1.4D-04, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 8.023222 2 N s 4 -6.722683 1 V s
5 3.207953 1 V s 129 3.027614 2 N s
18 -2.840928 1 V px 48 -2.751186 1 V dxx
24 -2.368060 1 V px 80 -2.347606 1 V fxxx
35 -1.912955 1 V dzz 33 -1.885069 1 V dyy
Vector 57 Occ=0.000000D+00 E= 5.930012D-01
MO Center= -2.9D-01, -4.0D-06, -1.8D-06, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 6.943263 1 V dyz 34 5.395682 1 V dyz
116 -2.963403 1 V gyyyz 118 -2.962032 1 V gyzzz
109 -2.868880 1 V gxxyz 52 -2.315024 1 V dyz
46 1.784716 1 V dyz 39 -1.131126 1 V dyy
41 1.113217 1 V dzz 33 -0.877694 1 V dyy
Vector 58 Occ=0.000000D+00 E= 5.945360D-01
MO Center= -2.9D-01, 2.9D-06, 1.7D-05, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -3.495087 1 V dzz 39 3.436307 1 V dyy
35 -2.712283 1 V dzz 33 2.672537 1 V dyy
40 2.241902 1 V dyz 34 1.741992 1 V dyz
115 -1.479304 1 V gyyyy 119 1.475074 1 V gzzzz
108 -1.450703 1 V gxxyy 110 1.410108 1 V gxxzz
Vector 59 Occ=0.000000D+00 E= 6.119300D-01
MO Center= -2.4D-01, 4.0D-06, -7.1D-06, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 7.683400 1 V dxy 31 6.130624 1 V dxy
16 -5.954560 1 V py 19 5.170955 1 V py
106 -3.184224 1 V gxxxy 111 -3.199160 1 V gxyyy
113 -3.199263 1 V gxyzz 38 2.478612 1 V dxz
49 -2.269510 1 V dxy 43 2.004621 1 V dxy
Vector 60 Occ=0.000000D+00 E= 6.165553D-01
MO Center= -2.2D-01, -2.6D-06, 9.0D-06, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 7.705175 1 V dxz 32 6.150327 1 V dxz
17 -5.820729 1 V pz 20 5.120522 1 V pz
112 -3.198873 1 V gxyyz 114 -3.205430 1 V gxzzz
107 -3.180524 1 V gxxxz 37 -2.485773 1 V dxy
50 -2.230747 1 V dxz 44 2.012114 1 V dxz
Vector 61 Occ=0.000000D+00 E= 6.781015D-01
MO Center= 1.3D+00, 5.8D-06, -1.5D-05, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 9.725333 1 V s 5 -5.801851 1 V s
7 5.233641 1 V s 53 -4.552788 1 V dzz
80 4.564805 1 V fxxx 51 -4.526776 1 V dyy
48 -4.292682 1 V dxx 15 -3.349285 1 V px
18 -2.912546 1 V px 85 2.897914 1 V fxzz
Vector 62 Occ=0.000000D+00 E= 7.394123D-01
MO Center= 1.2D+00, 4.4D-05, -1.3D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 8.818241 2 N s 133 -8.715955 2 N s
125 -3.735693 2 N s 7 2.815700 1 V s
4 2.387497 1 V s 24 2.234588 1 V px
18 2.165841 1 V px 143 -2.022311 2 N dxx
146 -1.839204 2 N dyy 148 -1.841318 2 N dzz
Vector 63 Occ=0.000000D+00 E= 8.027313D-01
MO Center= -1.1D+00, 2.9D-04, -5.4D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 19.338896 1 V s 4 16.140249 1 V s
48 -12.916274 1 V dxx 51 -12.391671 1 V dyy
53 -12.399956 1 V dzz 5 -8.941668 1 V s
8 5.989620 1 V s 18 4.680981 1 V px
57 -3.964519 1 V dyy 59 -3.962338 1 V dzz
Vector 64 Occ=0.000000D+00 E= 8.100696D-01
MO Center= 8.2D-01, -1.1D-04, -4.1D-05, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 50.964253 1 V py 19 -36.290405 1 V py
17 16.359854 1 V pz 20 -11.649132 1 V pz
86 -8.316191 1 V fyyy 88 -8.315164 1 V fyzz
81 -7.689181 1 V fxxy 13 3.250411 1 V py
22 -2.904246 1 V py 87 -2.667870 1 V fyyz
Vector 65 Occ=0.000000D+00 E= 8.189550D-01
MO Center= 5.8D-01, -1.3D-04, 4.2D-04, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 57.917237 1 V pz 20 -41.499552 1 V pz
16 -18.619764 1 V py 19 13.341954 1 V py
87 -9.315050 1 V fyyz 89 -9.320864 1 V fzzz
82 -8.834988 1 V fxxz 14 3.613211 1 V pz
23 -3.286556 1 V pz 86 2.994953 1 V fyyy
Vector 66 Occ=0.000000D+00 E= 8.683505D-01
MO Center= 4.5D-01, 1.2D-05, -2.0D-06, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 56.755496 1 V py 19 -42.186610 1 V py
17 18.334033 1 V pz 20 -13.627793 1 V pz
81 -9.181124 1 V fxxy 86 -8.377438 1 V fyyy
88 -8.378282 1 V fyzz 22 -3.140287 1 V py
13 3.053249 1 V py 82 -2.965970 1 V fxxz
Vector 67 Occ=0.000000D+00 E= 8.799357D-01
MO Center= 6.7D-01, -5.2D-05, 1.6D-04, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 49.661416 1 V pz 20 -37.112434 1 V pz
16 -16.041410 1 V py 19 11.987829 1 V py
82 -8.046027 1 V fxxz 87 -7.234660 1 V fyyz
89 -7.242005 1 V fzzz 23 -2.735590 1 V pz
14 2.607946 1 V pz 81 2.598861 1 V fxxy
Vector 68 Occ=0.000000D+00 E= 9.149587D-01
MO Center= 3.7D-01, -2.4D-05, 6.3D-05, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 -9.686154 2 N s 4 9.628785 1 V s
83 5.885167 1 V fxyy 85 5.880931 1 V fxzz
80 4.944117 1 V fxxx 5 -4.260544 1 V s
7 4.257440 1 V s 15 -4.195727 1 V px
51 -3.520249 1 V dyy 53 -3.518671 1 V dzz
Vector 69 Occ=0.000000D+00 E= 1.103995D+00
MO Center= 9.5D-01, -1.5D-05, 4.3D-05, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.572074 1 V fxyz 109 -1.502850 1 V gxxyz
147 -1.326087 2 N dyz 40 0.962719 1 V dyz
34 0.827364 1 V dyz 74 -0.801016 1 V fxyz
83 -0.534691 1 V fxyy 85 0.536312 1 V fxzz
108 0.510931 1 V gxxyy 110 -0.512558 1 V gxxzz
Vector 70 Occ=0.000000D+00 E= 1.107333D+00
MO Center= 9.5D-01, -2.6D-05, 8.2D-05, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.071161 1 V fxyz 109 -1.021243 1 V gxxyz
147 -0.901117 2 N dyz 83 0.824775 1 V fxyy
108 -0.779771 1 V gxxyy 85 -0.749849 1 V fxzz
110 0.721024 1 V gxxzz 148 0.672214 2 N dzz
146 -0.651932 2 N dyy 40 0.643791 1 V dyz
Vector 71 Occ=0.000000D+00 E= 1.239932D+00
MO Center= 3.3D-01, 1.3D-05, -3.6D-05, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.088674 1 V dxy 31 4.002117 1 V dxy
16 3.008014 1 V py 111 -2.280328 1 V gxyyy
113 -2.273106 1 V gxyzz 86 -1.792366 1 V fyyy
88 -1.800347 1 V fyzz 71 -1.665931 1 V fxxy
131 -1.581224 2 N py 106 -1.366271 1 V gxxxy
Vector 72 Occ=0.000000D+00 E= 1.248560D+00
MO Center= 3.3D-01, 2.6D-06, -7.1D-06, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 3.966461 1 V dxz 32 3.879516 1 V dxz
17 2.603054 1 V pz 112 -2.221849 1 V gxyyz
114 -2.215264 1 V gxzzz 87 -1.707293 1 V fyyz
89 -1.713899 1 V fzzz 72 -1.661995 1 V fxxz
132 -1.594408 2 N pz 145 1.316230 2 N dxz
Vector 73 Occ=0.000000D+00 E= 1.261543D+00
MO Center= -2.5D-01, 1.9D-05, -6.4D-05, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 19.101370 1 V s 133 -14.817845 2 N s
129 -14.313540 2 N s 5 -8.338874 1 V s
18 7.595475 1 V px 30 5.585370 1 V dxx
51 -5.173500 1 V dyy 53 -5.179279 1 V dzz
80 4.700300 1 V fxxx 6 -4.292649 1 V s
Vector 74 Occ=0.000000D+00 E= 1.356791D+00
MO Center= -3.2D-01, 6.7D-06, -4.6D-05, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.138178 1 V fxyz 84 -1.655263 1 V fxyz
109 -1.379189 1 V gxxyz 40 0.502570 1 V dyz
34 0.474590 1 V dyz 73 -0.474139 1 V fxyy
75 0.468775 1 V fxzz 147 -0.392274 2 N dyz
83 0.201959 1 V fxyy 85 -0.175463 1 V fxzz
Vector 75 Occ=0.000000D+00 E= 1.357200D+00
MO Center= -3.2D-01, 2.1D-05, -3.6D-05, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -2.075312 1 V fxzz 73 2.062501 1 V fxyy
74 0.939828 1 V fxyz 85 0.857849 1 V fxzz
83 -0.797671 1 V fxyy 110 0.673607 1 V gxxzz
108 -0.669206 1 V gxxyy 84 -0.375791 1 V fxyz
109 -0.328419 1 V gxxyz 39 0.240564 1 V dyy
Vector 76 Occ=0.000000D+00 E= 1.363744D+00
MO Center= -3.0D-01, 3.9D-05, -1.1D-04, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.196194 1 V fyyz 78 -1.546463 1 V fyzz
87 -1.059276 1 V fyyz 79 -0.737750 1 V fzzz
88 0.714348 1 V fyzz 76 0.502440 1 V fyyy
89 0.349877 1 V fzzz 86 -0.269698 1 V fyyy
112 -0.186032 1 V gxyyz 31 0.115344 1 V dxy
Vector 77 Occ=0.000000D+00 E= 1.364000D+00
MO Center= -3.0D-01, 2.8D-05, -1.0D-04, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.204453 1 V fyzz 77 1.523154 1 V fyyz
88 -1.040341 1 V fyzz 87 -0.771630 1 V fyyz
76 -0.729622 1 V fyyy 79 -0.525816 1 V fzzz
86 0.370227 1 V fyyy 89 0.213448 1 V fzzz
112 -0.151802 1 V gxyyz 113 -0.144741 1 V gxyzz
Vector 78 Occ=0.000000D+00 E= 1.391121D+00
MO Center= -6.0D-01, -5.7D-06, -7.3D-07, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 9.025671 1 V dxy 37 8.956454 1 V dxy
106 -6.654488 1 V gxxxy 111 -5.915347 1 V gxyyy
113 -5.919449 1 V gxyzz 16 -4.718010 1 V py
19 3.760025 1 V py 32 2.907895 1 V dxz
38 2.885598 1 V dxz 43 2.554286 1 V dxy
Vector 79 Occ=0.000000D+00 E= 1.393325D+00
MO Center= -5.9D-01, 6.1D-06, 2.3D-05, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 9.086338 1 V dxz 38 9.018765 1 V dxz
107 -6.661897 1 V gxxxz 112 -5.947128 1 V gxyyz
114 -5.963828 1 V gxzzz 17 -4.870047 1 V pz
20 3.975748 1 V pz 31 -2.928056 1 V dxy
37 -2.906279 1 V dxy 44 2.571966 1 V dxz
Vector 80 Occ=0.000000D+00 E= 1.395697D+00
MO Center= -2.7D-01, -6.7D-05, 1.4D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 9.191819 1 V dyz 40 8.974957 1 V dyz
109 -6.521811 1 V gxxyz 116 -6.361444 1 V gyyyz
118 -6.381908 1 V gyzzz 46 2.549449 1 V dyz
52 -1.650496 1 V dyz 33 -1.031747 1 V dyy
39 -1.022661 1 V dyy 101 -1.025407 1 V gyyyz
Vector 81 Occ=0.000000D+00 E= 1.397054D+00
MO Center= -2.7D-01, -3.7D-05, 1.6D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 -4.653022 1 V dzz 41 -4.581718 1 V dzz
33 4.545007 1 V dyy 39 4.402053 1 V dyy
108 -3.284924 1 V gxxyy 110 3.246893 1 V gxxzz
119 3.207555 1 V gzzzz 115 -3.165843 1 V gyyyy
34 2.021258 1 V dyz 40 1.974603 1 V dyz
Vector 82 Occ=0.000000D+00 E= 1.424820D+00
MO Center= -8.6D-02, 1.3D-05, -4.1D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 10.738387 1 V s 5 -5.029674 1 V s
48 -4.658260 1 V dxx 30 4.419604 1 V dxx
39 -4.402398 1 V dyy 53 -4.341147 1 V dzz
41 -4.315871 1 V dzz 51 -4.327470 1 V dyy
7 4.249971 1 V s 105 -4.015704 1 V gxxxx
Vector 83 Occ=0.000000D+00 E= 1.603882D+00
MO Center= -2.7D-01, -2.5D-06, 7.5D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 5.252911 1 V gxyyz 113 -3.830796 1 V gxyzz
114 -1.748683 1 V gxzzz 111 1.249957 1 V gxyyy
97 -0.404690 1 V gxyyz 98 0.294256 1 V gxyzz
99 0.135730 1 V gxzzz 96 -0.097901 1 V gxyyy
77 0.061407 1 V fyyz 78 -0.056869 1 V fyzz
Vector 84 Occ=0.000000D+00 E= 1.604246D+00
MO Center= -2.7D-01, -2.0D-06, 6.8D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 5.258887 1 V gxyzz 112 3.813981 1 V gxyyz
111 -1.742418 1 V gxyyy 114 -1.266812 1 V gxzzz
98 -0.405491 1 V gxyzz 97 -0.290575 1 V gxyyz
96 0.134539 1 V gxyyy 99 0.101323 1 V gxzzz
87 -0.088876 1 V fyyz 17 0.080516 1 V pz
Vector 85 Occ=0.000000D+00 E= 1.622889D+00
MO Center= -2.3D-01, -3.8D-07, 4.9D-06, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 12.279010 1 V s 7 10.485905 1 V s
48 -8.824014 1 V dxx 51 -8.455886 1 V dyy
53 -8.463631 1 V dzz 39 -6.754720 1 V dyy
41 -6.709535 1 V dzz 36 -6.484649 1 V dxx
6 -6.375542 1 V s 5 -4.760361 1 V s
Vector 86 Occ=0.000000D+00 E= 1.623041D+00
MO Center= -2.8D-01, -6.4D-06, 2.1D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.111812 1 V gyyzz 116 1.358350 1 V gyyyz
118 -1.325013 1 V gyzzz 115 -0.697723 1 V gyyyy
119 -0.689030 1 V gzzzz 102 -0.340141 1 V gyyzz
4 -0.218960 1 V s 7 -0.190485 1 V s
48 0.156625 1 V dxx 53 0.154586 1 V dzz
Vector 87 Occ=0.000000D+00 E= 1.623496D+00
MO Center= -2.1D-01, 3.3D-06, -8.4D-06, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 15.090606 1 V s 7 12.894931 1 V s
48 -10.846304 1 V dxx 51 -10.399799 1 V dyy
53 -10.399220 1 V dzz 39 -8.277715 1 V dyy
41 -8.275559 1 V dzz 36 -7.993386 1 V dxx
6 -7.844935 1 V s 5 -5.840322 1 V s
Vector 88 Occ=0.000000D+00 E= 1.663516D+00
MO Center= 7.5D-02, -5.3D-07, 3.2D-07, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 3.543727 1 V py 111 3.050552 1 V gxyyy
113 3.005701 1 V gxyzz 16 -2.386693 1 V py
31 -1.473221 1 V dxy 37 -1.465326 1 V dxy
71 1.402145 1 V fxxy 81 -1.212761 1 V fxxy
144 1.211282 2 N dxy 20 1.139592 1 V pz
Vector 89 Occ=0.000000D+00 E= 1.666479D+00
MO Center= 7.9D-02, -5.1D-06, 1.6D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 3.429548 1 V pz 112 3.024748 1 V gxyyz
114 3.010973 1 V gxzzz 17 -2.434957 1 V pz
32 -1.428193 1 V dxz 38 -1.420999 1 V dxz
72 1.427854 1 V fxxz 145 1.215245 2 N dxz
82 -1.127418 1 V fxxz 19 -1.104443 1 V py
Vector 90 Occ=0.000000D+00 E= 1.675179D+00
MO Center= -7.9D-01, 6.5D-06, -2.1D-05, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 11.472035 1 V px 80 -9.013338 1 V fxxx
83 -7.985882 1 V fxyy 85 -7.984515 1 V fxzz
4 7.370486 1 V s 7 6.409472 1 V s
15 6.032888 1 V px 36 -5.943906 1 V dxx
12 5.048252 1 V px 51 -4.980660 1 V dyy
Vector 91 Occ=0.000000D+00 E= 1.750927D+00
MO Center= -2.8D-01, -1.0D-06, -2.0D-06, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 18.474178 1 V py 81 -9.612888 1 V fxxy
86 -9.461540 1 V fyyy 88 -9.462790 1 V fyzz
20 5.820491 1 V pz 13 5.658269 1 V py
71 -4.741616 1 V fxxy 76 -4.589743 1 V fyyy
78 -4.587867 1 V fyzz 82 -3.028788 1 V fxxz
Vector 92 Occ=0.000000D+00 E= 1.751841D+00
MO Center= -2.8D-01, -1.5D-05, 4.8D-05, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 18.503257 1 V pz 82 -9.623586 1 V fxxz
87 -9.474374 1 V fyyz 89 -9.478045 1 V fzzz
19 -5.830102 1 V py 14 5.663076 1 V pz
72 -4.726686 1 V fxxz 77 -4.597384 1 V fyyz
79 -4.591583 1 V fzzz 81 3.032101 1 V fxxy
Vector 93 Occ=0.000000D+00 E= 1.789586D+00
MO Center= -3.3D-04, 1.2D-07, 1.4D-06, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.378645 1 V gxxyz 108 -1.455556 1 V gxxyy
110 1.462487 1 V gxxzz 116 -1.456664 1 V gyyyz
118 -1.437884 1 V gyzzz 147 -1.121398 2 N dyz
40 0.710387 1 V dyz 34 0.643907 1 V dyz
74 0.611336 1 V fxyz 84 0.563337 1 V fxyz
Vector 94 Occ=0.000000D+00 E= 1.790427D+00
MO Center= 1.7D-03, 7.8D-07, -4.1D-06, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.204005 1 V gxxyy 110 -3.171337 1 V gxxzz
109 2.912953 1 V gxxyz 115 -0.737491 1 V gyyyy
119 0.710702 1 V gzzzz 116 -0.680888 1 V gyyyz
118 -0.644597 1 V gyzzz 146 -0.573077 2 N dyy
148 0.550133 2 N dzz 147 -0.514440 2 N dyz
Vector 95 Occ=0.000000D+00 E= 1.929571D+00
MO Center= 4.1D-01, -2.6D-06, 7.9D-06, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 11.138950 1 V px 133 -8.785111 2 N s
36 8.510983 1 V dxx 30 7.668173 1 V dxx
4 6.599361 1 V s 83 -6.408420 1 V fxyy
85 -6.406880 1 V fxzz 5 -4.780742 1 V s
12 4.339560 1 V px 15 4.288913 1 V px
Vector 96 Occ=0.000000D+00 E= 2.068331D+00
MO Center= 1.0D+00, -3.6D-06, 1.1D-05, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 20.169722 2 N s 129 19.124405 2 N s
4 -18.320377 1 V s 30 -13.034526 1 V dxx
18 -11.445366 1 V px 36 -10.017545 1 V dxx
130 -8.699118 2 N px 6 6.599307 1 V s
12 -5.927043 1 V px 5 5.447709 1 V s
Vector 97 Occ=0.000000D+00 E= 2.138974D+00
MO Center= 1.1D+00, 3.3D-05, -1.0D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 15.640364 2 N s 4 -8.276728 1 V s
30 -5.535463 1 V dxx 36 -5.305794 1 V dxx
125 -5.080765 2 N s 105 4.597985 1 V gxxxx
5 4.512514 1 V s 143 -4.153829 2 N dxx
146 -3.352161 2 N dyy 148 -3.354452 2 N dzz
Vector 98 Occ=0.000000D+00 E= 2.157440D+00
MO Center= 4.3D-01, -2.0D-07, -2.6D-07, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 11.591072 1 V py 16 -9.258393 1 V py
106 3.774000 1 V gxxxy 20 3.733468 1 V pz
37 3.270995 1 V dxy 111 -3.162702 1 V gxyyy
113 -3.157716 1 V gxyzz 17 -2.982075 1 V pz
31 2.937006 1 V dxy 144 2.828768 2 N dxy
Vector 99 Occ=0.000000D+00 E= 2.161506D+00
MO Center= 4.4D-01, -2.4D-05, 7.5D-05, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 11.520496 1 V pz 17 -9.213221 1 V pz
107 3.788547 1 V gxxxz 19 -3.710515 1 V py
38 3.249083 1 V dxz 112 -3.144554 1 V gxyyz
114 -3.141041 1 V gxzzz 16 2.967428 1 V py
32 2.914376 1 V dxz 145 2.834483 2 N dxz
Vector 100 Occ=0.000000D+00 E= 2.694730D+00
MO Center= 1.3D-01, -8.6D-08, 1.6D-06, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 32.302851 2 N s 133 26.931891 2 N s
30 -22.436879 1 V dxx 18 -22.108878 1 V px
36 -21.382496 1 V dxx 4 -15.786730 1 V s
12 -10.702069 1 V px 130 -9.490652 2 N px
48 -9.269463 1 V dxx 15 -8.538605 1 V px
Vector 101 Occ=0.000000D+00 E= 2.915686D+00
MO Center= -3.2D-01, 3.3D-06, -9.8D-06, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 38.060717 1 V s 5 -24.234237 1 V s
51 -17.994150 1 V dyy 53 -17.992663 1 V dzz
48 -16.435165 1 V dxx 7 15.915897 1 V s
39 -12.289055 1 V dyy 41 -12.296107 1 V dzz
36 -9.216667 1 V dxx 6 -8.198352 1 V s
Vector 102 Occ=0.000000D+00 E= 3.415846D+00
MO Center= -3.0D-01, 2.2D-07, -8.4D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 -4.582219 1 V gxxxy 37 4.412903 1 V dxy
31 4.302810 1 V dxy 111 -4.187868 1 V gxyyy
113 -4.188226 1 V gxyzz 107 -1.468712 1 V gxxxz
38 1.414450 1 V dxz 32 1.379172 1 V dxz
112 -1.341881 1 V gxyyz 114 -1.342523 1 V gxzzz
Vector 103 Occ=0.000000D+00 E= 3.417079D+00
MO Center= -3.0D-01, -1.9D-05, 5.8D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -4.591335 1 V gxxxz 38 4.418423 1 V dxz
32 4.305909 1 V dxz 112 -4.188190 1 V gxyyz
114 -4.189282 1 V gxzzz 106 1.471672 1 V gxxxy
37 -1.416240 1 V dxy 31 -1.380165 1 V dxy
111 1.342354 1 V gxyyy 113 1.343703 1 V gxyzz
Vector 104 Occ=0.000000D+00 E= 3.431466D+00
MO Center= -2.0D-01, 2.3D-05, -7.1D-05, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 6.862078 1 V s 129 -6.110351 2 N s
30 4.203147 1 V dxx 117 3.830950 1 V gyyzz
41 -3.742410 1 V dzz 36 3.561820 1 V dxx
105 -3.530266 1 V gxxxx 39 -3.430400 1 V dyy
5 -3.378906 1 V s 18 2.868195 1 V px
Vector 105 Occ=0.000000D+00 E= 3.444380D+00
MO Center= -2.8D-01, -3.1D-07, -4.7D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.574194 1 V dyz 34 4.473442 1 V dyz
109 -4.470592 1 V gxxyz 116 -4.405996 1 V gyyyz
118 -4.405829 1 V gyzzz 46 -0.926703 1 V dyz
52 -0.674310 1 V dyz 4 -0.353020 1 V s
41 0.324680 1 V dzz 129 0.294320 2 N s
Vector 106 Occ=0.000000D+00 E= 3.444708D+00
MO Center= -2.8D-01, 2.6D-06, -1.8D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.550609 1 V dyy 33 2.413068 1 V dyy
115 -2.342698 1 V gyyyy 110 2.251408 1 V gxxzz
108 -2.215099 1 V gxxyy 35 -2.056571 1 V dzz
119 2.059059 1 V gzzzz 41 -2.020165 1 V dzz
4 -0.547197 1 V s 53 0.548783 1 V dzz
Vector 107 Occ=0.000000D+00 E= 3.636064D+00
MO Center= -2.7D-01, 2.2D-05, -6.5D-05, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 26.895339 1 V pz 20 -10.444554 1 V pz
16 -8.922041 1 V py 14 7.056148 1 V pz
72 -7.024450 1 V fxxz 77 -6.899378 1 V fyyz
79 -6.898980 1 V fzzz 82 -6.498572 1 V fxxz
87 -6.416833 1 V fyyz 89 -6.416780 1 V fzzz
Vector 108 Occ=0.000000D+00 E= 3.637022D+00
MO Center= -2.7D-01, -9.9D-07, 5.9D-06, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 26.908435 1 V py 19 -10.474579 1 V py
17 8.926178 1 V pz 13 7.051563 1 V py
71 -7.023369 1 V fxxy 76 -6.894775 1 V fyyy
78 -6.894307 1 V fyzz 81 -6.492953 1 V fxxy
86 -6.408800 1 V fyyy 88 -6.409054 1 V fyzz
Vector 109 Occ=0.000000D+00 E= 3.639913D+00
MO Center= -3.4D-01, -3.0D-05, 8.7D-05, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 8.947864 1 V px 70 -8.098620 1 V fxxx
73 -7.503722 1 V fxyy 75 -7.504155 1 V fxzz
12 7.310402 1 V px 15 6.472217 1 V px
83 -5.638698 1 V fxyy 85 -5.639269 1 V fxzz
80 -5.224404 1 V fxxx 21 3.665737 1 V px
Vector 110 Occ=0.000000D+00 E= 3.963709D+00
MO Center= 1.2D+00, 4.0D-08, -7.7D-08, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.990372 1 V gxxxy 16 1.817218 1 V py
127 -1.675815 2 N py 123 1.220262 2 N py
37 -0.926985 1 V dxy 31 -0.799198 1 V dxy
86 -0.784227 1 V fyyy 88 -0.784389 1 V fyzz
131 0.757555 2 N py 81 -0.711709 1 V fxxy
Vector 111 Occ=0.000000D+00 E= 3.987186D+00
MO Center= 1.2D+00, -2.3D-06, 7.1D-06, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.955168 1 V gxxxz 17 1.763773 1 V pz
128 -1.668044 2 N pz 124 1.222659 2 N pz
38 -0.911386 1 V dxz 32 -0.783714 1 V dxz
87 -0.760981 1 V fyyz 89 -0.761287 1 V fzzz
132 0.756944 2 N pz 82 -0.689960 1 V fxxz
Vector 112 Occ=0.000000D+00 E= 4.721740D+00
MO Center= 2.4D-01, 2.3D-06, -7.0D-06, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 4.128733 1 V s 5 -3.585165 1 V s
93 2.259647 1 V gxxyy 95 2.230283 1 V gxxzz
129 1.754827 2 N s 126 1.526247 2 N px
105 1.382760 1 V gxxxx 51 -1.355174 1 V dyy
53 -1.354727 1 V dzz 6 1.273327 1 V s
Vector 113 Occ=0.000000D+00 E= 4.814771D+00
MO Center= 1.3D+00, -1.8D-06, 5.6D-06, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.583742 2 N dyz 147 -0.881570 2 N dyz
94 0.693109 1 V gxxyz 140 -0.574628 2 N dyy
142 0.574650 2 N dzz 84 0.357851 1 V fxyz
40 0.342359 1 V dyz 146 0.319878 2 N dyy
148 -0.319862 2 N dzz 34 0.299365 1 V dyz
Vector 114 Occ=0.000000D+00 E= 4.822764D+00
MO Center= 1.3D+00, -2.3D-06, 7.2D-06, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.136936 1 V s 141 -1.139481 2 N dyz
4 -0.981792 1 V s 140 -0.807868 2 N dyy
142 0.762430 2 N dzz 147 0.634963 2 N dyz
6 -0.541117 1 V s 94 -0.519997 1 V gxxyz
48 0.489143 1 V dxx 146 0.436705 2 N dyy
Vector 115 Occ=0.000000D+00 E= 4.839549D+00
MO Center= -2.8D-01, 2.3D-06, -5.3D-06, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.118326 1 V fxyz 74 -1.880096 1 V fxyz
84 0.672672 1 V fxyz 94 -0.296730 1 V gxxyz
141 0.171551 2 N dyz 63 0.103529 1 V fxyy
65 -0.102012 1 V fxzz 5 -0.061201 1 V s
75 0.053120 1 V fxzz 103 0.047868 1 V gyzzz
Vector 116 Occ=0.000000D+00 E= 4.839610D+00
MO Center= -2.8D-01, 1.3D-06, -5.8D-06, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.058204 1 V fxyy 65 -2.056338 1 V fxzz
75 0.947687 1 V fxzz 73 -0.929651 1 V fxyy
83 0.356326 1 V fxyy 85 -0.320738 1 V fxzz
64 -0.219739 1 V fxyz 93 -0.150519 1 V gxxyy
95 0.136847 1 V gxxzz 74 0.102445 1 V fxyz
Vector 117 Occ=0.000000D+00 E= 4.876925D+00
MO Center= -2.8D-01, -6.1D-08, 1.9D-07, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.052497 1 V fyyz 68 -1.493707 1 V fyzz
77 -0.929173 1 V fyyz 69 -0.685107 1 V fzzz
78 0.676594 1 V fyzz 66 0.494382 1 V fyyy
87 0.335605 1 V fyyz 79 0.310254 1 V fzzz
88 -0.244226 1 V fyzz 76 -0.223497 1 V fyyy
Vector 118 Occ=0.000000D+00 E= 4.876951D+00
MO Center= -2.8D-01, -6.5D-08, 2.0D-07, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.054611 1 V fyzz 67 1.487086 1 V fyyz
78 -0.930449 1 V fyzz 66 -0.682957 1 V fyyy
77 -0.672829 1 V fyyz 69 -0.500987 1 V fzzz
88 0.336045 1 V fyzz 76 0.309030 1 V fyyy
87 0.243135 1 V fyyz 79 0.227304 1 V fzzz
Vector 119 Occ=0.000000D+00 E= 4.921258D+00
MO Center= 6.6D-01, -3.8D-07, 1.2D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 3.702456 1 V py 16 -2.185061 1 V py
144 1.574432 2 N dxy 138 -1.469977 2 N dxy
61 -1.436395 1 V fxxy 31 1.267021 1 V dxy
20 1.201481 1 V pz 96 -1.109527 1 V gxyyy
98 -1.113644 1 V gxyzz 37 1.087153 1 V dxy
Vector 120 Occ=0.000000D+00 E= 4.931866D+00
MO Center= 5.1D-01, -2.6D-06, 8.0D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 3.752088 1 V pz 17 -2.327884 1 V pz
62 -1.595760 1 V fxxz 145 1.522661 2 N dxz
139 -1.354878 2 N dxz 19 -1.217584 1 V py
32 1.183324 1 V dxz 97 -1.123064 1 V gxyyz
99 -1.126586 1 V gxzzz 38 1.013433 1 V dxz
Vector 121 Occ=0.000000D+00 E= 4.992876D+00
MO Center= 9.7D-01, -2.3D-06, 7.0D-06, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -26.255543 1 V s 4 25.439218 1 V s
6 10.863476 1 V s 48 -10.587376 1 V dxx
51 -9.351300 1 V dyy 53 -9.351370 1 V dzz
7 6.042109 1 V s 117 5.450452 1 V gyyzz
15 -4.852966 1 V px 108 4.859545 1 V gxxyy
Vector 122 Occ=0.000000D+00 E= 5.032555D+00
MO Center= 3.7D-01, 5.0D-06, -1.5D-05, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.969248 1 V py 61 1.944909 1 V fxxy
71 -1.443289 1 V fxxy 138 -1.180309 2 N dxy
19 -1.141566 1 V py 106 -0.975102 1 V gxxxy
31 0.696988 1 V dxy 17 0.639161 1 V pz
62 0.631244 1 V fxxz 37 0.573230 1 V dxy
Vector 123 Occ=0.000000D+00 E= 5.041205D+00
MO Center= 5.0D-01, 9.5D-06, -2.9D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 1.821204 1 V fxxz 17 1.804762 1 V pz
72 -1.369689 1 V fxxz 139 -1.297540 2 N dxz
107 -1.021036 1 V gxxxz 20 -0.869373 1 V pz
32 0.784584 1 V dxz 38 0.642623 1 V dxz
61 -0.590995 1 V fxxy 16 -0.585650 1 V py
Vector 124 Occ=0.000000D+00 E= 5.137841D+00
MO Center= -2.8D-01, -1.1D-06, 3.3D-06, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.737045 1 V gxyyz 98 -4.119488 1 V gxyzz
112 -2.293196 1 V gxyyz 99 -1.914365 1 V gxzzz
113 1.650448 1 V gxyzz 96 1.364580 1 V gxyyy
114 0.766115 1 V gxzzz 111 -0.542280 1 V gxyyy
Vector 125 Occ=0.000000D+00 E= 5.137905D+00
MO Center= -2.8D-01, -1.1D-06, 3.3D-06, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 5.741798 1 V gxyzz 97 4.105059 1 V gxyyz
113 -2.297579 1 V gxyzz 96 -1.909607 1 V gxyyy
112 -1.638100 1 V gxyyz 99 -1.379029 1 V gxzzz
111 0.762065 1 V gxyyy 114 0.554878 1 V gxzzz
Vector 126 Occ=0.000000D+00 E= 5.162492D+00
MO Center= -2.8D-01, -7.1D-07, 2.3D-06, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 3.036761 1 V gyyzz 103 -2.682855 1 V gyzzz
101 2.581356 1 V gyyyz 117 -1.218241 1 V gyyzz
118 1.079279 1 V gyzzz 116 -1.026930 1 V gyyyz
100 -0.514641 1 V gyyyy 104 -0.513932 1 V gzzzz
94 0.310025 1 V gxxyz 115 0.204267 1 V gyyyy
Vector 127 Occ=0.000000D+00 E= 5.162505D+00
MO Center= -2.8D-01, -7.4D-07, 2.3D-06, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 3.927843 1 V gyyzz 101 -2.030477 1 V gyyyz
103 2.034630 1 V gyzzz 117 -1.584864 1 V gyyzz
116 0.812225 1 V gyyyz 118 -0.814258 1 V gyzzz
104 -0.693155 1 V gzzzz 100 -0.643694 1 V gyyyy
119 0.273510 1 V gzzzz 115 0.248030 1 V gyyyy
Vector 128 Occ=0.000000D+00 E= 5.170333D+00
MO Center= -2.5D-01, -4.9D-06, 1.1D-05, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 7.087746 1 V gxxyz 109 -3.207523 1 V gxxyz
95 1.346459 1 V gxxzz 93 -1.324936 1 V gxxyy
101 -1.242228 1 V gyyyz 103 -1.092233 1 V gyzzz
116 0.660474 1 V gyyyz 108 0.624747 1 V gxxyy
118 0.600254 1 V gyzzz 110 -0.583777 1 V gxxzz
Vector 129 Occ=0.000000D+00 E= 5.170530D+00
MO Center= -2.5D-01, -3.7D-06, 1.5D-05, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.578250 1 V gxxyy 95 -3.507675 1 V gxxzz
94 2.668226 1 V gxxyz 110 1.679687 1 V gxxzz
108 -1.528478 1 V gxxyy 109 -1.208440 1 V gxxyz
104 0.587170 1 V gzzzz 100 -0.579670 1 V gyyyy
101 -0.555846 1 V gyyyz 115 0.356536 1 V gyyyy
Vector 130 Occ=0.000000D+00 E= 5.255430D+00
MO Center= -1.4D-01, -2.0D-09, -4.2D-09, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 3.457366 1 V py 91 -3.443029 1 V gxxxy
16 -2.769416 1 V py 96 2.306523 1 V gxyyy
98 2.286717 1 V gxyzz 111 -1.904594 1 V gxyyy
113 -1.896617 1 V gxyzz 106 1.877038 1 V gxxxy
37 1.309232 1 V dxy 31 1.299591 1 V dxy
Vector 131 Occ=0.000000D+00 E= 5.256116D+00
MO Center= -1.3D-01, 4.0D-07, -1.3D-06, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 3.483331 1 V pz 92 -3.435111 1 V gxxxz
17 -2.775737 1 V pz 97 2.303027 1 V gxyyz
99 2.283895 1 V gxzzz 112 -1.910435 1 V gxyyz
114 -1.903038 1 V gxzzz 107 1.860750 1 V gxxxz
32 1.322005 1 V dxz 38 1.328128 1 V dxz
Vector 132 Occ=0.000000D+00 E= 5.306568D+00
MO Center= -8.2D-02, -1.6D-06, 5.1D-06, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 6.339644 2 N s 5 -5.020670 1 V s
18 -4.756026 1 V px 108 4.354268 1 V gxxyy
110 4.340572 1 V gxxzz 30 -3.996931 1 V dxx
36 -3.902991 1 V dxx 48 -3.794441 1 V dxx
129 2.741870 2 N s 6 2.703720 1 V s
Vector 133 Occ=0.000000D+00 E= 5.462977D+00
MO Center= 1.9D-01, -2.0D-08, 8.7D-08, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 45.505057 1 V s 5 -38.484003 1 V s
51 -15.544714 1 V dyy 53 -15.544314 1 V dzz
48 -13.434741 1 V dxx 7 10.318288 1 V s
18 9.760883 1 V px 6 9.654143 1 V s
117 8.687932 1 V gyyzz 108 7.952787 1 V gxxyy
Vector 134 Occ=0.000000D+00 E= 6.021307D+00
MO Center= 5.3D-01, 6.8D-07, -2.1D-06, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 14.337787 1 V s 5 -12.987289 1 V s
129 -5.973863 2 N s 6 4.905392 1 V s
51 -4.598208 1 V dyy 53 -4.598186 1 V dzz
48 -4.308340 1 V dxx 117 3.664433 1 V gyyzz
36 3.533159 1 V dxx 70 -3.507250 1 V fxxx
Vector 135 Occ=0.000000D+00 E= 8.931754D+00
MO Center= -2.5D-01, 9.4D-07, -2.9D-06, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 7.657790 1 V px 70 -4.681538 1 V fxxx
73 -4.673601 1 V fxyy 75 -4.673990 1 V fxzz
18 3.691366 1 V px 15 3.183180 1 V px
21 2.976798 1 V px 60 -2.790659 1 V fxxx
63 -2.790271 1 V fxyy 65 -2.789382 1 V fxzz
Vector 136 Occ=0.000000D+00 E= 8.944331D+00
MO Center= -2.8D-01, -9.3D-07, 2.8D-06, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 20.913815 1 V pz 20 -12.172264 1 V pz
14 7.575237 1 V pz 16 -6.829272 1 V py
72 -4.262017 1 V fxxz 77 -4.242641 1 V fyyz
79 -4.242737 1 V fzzz 19 3.974792 1 V py
82 -3.270849 1 V fxxz 87 -3.274266 1 V fyyz
Vector 137 Occ=0.000000D+00 E= 8.947023D+00
MO Center= -2.8D-01, 1.5D-08, -5.2D-08, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 20.912943 1 V py 19 -12.174442 1 V py
13 7.573949 1 V py 17 6.828981 1 V pz
71 -4.260568 1 V fxxy 76 -4.241475 1 V fyyy
78 -4.241526 1 V fyzz 20 -3.975465 1 V pz
81 -3.269711 1 V fxxy 86 -3.273003 1 V fyyy
Vector 138 Occ=0.000000D+00 E= 1.027759D+01
MO Center= -2.8D-01, 7.1D-07, -1.9D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 15.788902 1 V dyz 94 -10.599871 1 V gxxyz
101 -10.608042 1 V gyyyz 103 -10.608178 1 V gyzzz
46 -10.519713 1 V dyz 109 -7.798783 1 V gxxyz
116 -7.780070 1 V gyyyz 118 -7.780286 1 V gyzzz
40 1.612431 1 V dyz 52 -0.827642 1 V dyz
Vector 139 Occ=0.000000D+00 E= 1.027801D+01
MO Center= -2.8D-01, 5.7D-07, -2.0D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 7.876797 1 V dyy 35 -7.912407 1 V dzz
93 -5.300863 1 V gxxyy 95 5.299003 1 V gxxzz
100 -5.295412 1 V gyyyy 104 5.312714 1 V gzzzz
45 -5.255908 1 V dyy 47 5.263779 1 V dzz
108 -3.903070 1 V gxxyy 110 3.896030 1 V gxxzz
Vector 140 Occ=0.000000D+00 E= 1.028653D+01
MO Center= -2.9D-01, -1.0D-06, 3.3D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 15.243670 1 V dxz 92 -10.104692 1 V gxxxz
97 -10.134082 1 V gxyyz 99 -10.134149 1 V gxzzz
44 -9.967951 1 V dxz 107 -7.733265 1 V gxxxz
112 -7.516228 1 V gxyyz 114 -7.516548 1 V gxzzz
31 -5.030556 1 V dxy 91 3.334647 1 V gxxxy
Vector 141 Occ=0.000000D+00 E= 1.028778D+01
MO Center= -2.9D-01, -7.4D-07, 2.2D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 15.243336 1 V dxy 91 -10.104477 1 V gxxxy
96 -10.134243 1 V gxyyy 98 -10.134443 1 V gxyzz
43 -9.967974 1 V dxy 106 -7.733731 1 V gxxxy
111 -7.515603 1 V gxyyy 113 -7.515640 1 V gxyzz
32 5.030455 1 V dxz 92 -3.334577 1 V gxxxz
Vector 142 Occ=0.000000D+00 E= 1.077050D+01
MO Center= -2.9D-01, 5.5D-08, -1.6D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 11.559693 1 V dxx 102 7.235163 1 V gyyzz
42 -6.557716 1 V dxx 90 -6.020109 1 V gxxxx
33 -5.551064 1 V dyy 35 -5.521656 1 V dzz
117 5.400289 1 V gyyzz 129 -5.335186 2 N s
105 -4.679102 1 V gxxxx 4 4.349143 1 V s
Vector 143 Occ=0.000000D+00 E= 1.215043D+01
MO Center= -2.9D-01, -1.1D-07, 3.5D-07, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 26.675291 1 V s 5 -21.875308 1 V s
4 20.742710 1 V s 30 16.893664 1 V dxx
33 14.809871 1 V dyy 35 14.801394 1 V dzz
36 11.197937 1 V dxx 39 9.525648 1 V dyy
41 9.524888 1 V dzz 93 -8.514417 1 V gxxyy
Vector 144 Occ=0.000000D+00 E= 1.278924D+01
MO Center= 1.4D+00, -1.2D-08, 3.8D-08, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 8.280029 2 N s 125 6.933595 2 N s
140 -3.226172 2 N dyy 142 -3.226165 2 N dzz
137 -3.203358 2 N dxx 146 -2.602336 2 N dyy
148 -2.602492 2 N dzz 143 -2.327120 2 N dxx
4 -2.185935 1 V s 18 -1.922086 1 V px
Vector 145 Occ=0.000000D+00 E= 5.040276D+01
MO Center= 1.3D+00, 3.4D-09, -9.8D-09, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.040481 1 V s 129 8.955855 2 N s
4 6.566602 1 V s 33 6.550078 1 V dyy
35 6.550114 1 V dzz 3 -5.670896 1 V s
2 -5.374644 1 V s 125 5.231359 2 N s
30 4.447934 1 V dxx 121 -4.313138 2 N s
Vector 146 Occ=0.000000D+00 E= 5.103175D+01
MO Center= -2.0D-01, -2.2D-09, 7.0D-09, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 43.562754 1 V s 4 41.671830 1 V s
30 29.577736 1 V dxx 33 27.874311 1 V dyy
35 27.874535 1 V dzz 2 -21.564531 1 V s
3 -21.409331 1 V s 5 -15.119113 1 V s
93 -10.673430 1 V gxxyy 95 -10.673583 1 V gxxzz
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 8 9 10
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 14 12 13 17 18 15 19 16 20
overlap 0.999 0.992 0.990 0.990 0.760 0.757 0.979 0.967 0.987 0.982
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 24 22 23 26 25 27 32 30 31
overlap 0.999 0.932 0.993 0.997 0.751 0.954 0.984 0.768 0.898 0.884
alpha 31 32 33 34 35 36 37 38 39 40
beta 28 29 33 35 34 36 37 39 38 40
overlap 0.960 0.991 0.995 0.989 0.996 0.989 0.990 0.976 0.998 0.934
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 43 42 44 45 46 50 48 47 49
overlap 0.924 0.980 0.976 0.964 0.994 0.995 0.998 0.999 0.949 0.947
alpha 51 52 53 54 55 56 57 58 59 60
beta 52 51 53 55 54 56 57 58 60 59
overlap 0.977 0.977 0.994 0.998 1.000 0.997 0.985 0.984 0.997 0.999
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 65 63 64 67 66 68 69 70
overlap 0.998 0.999 0.984 0.999 0.991 0.984 0.990 0.999 0.936 0.934
alpha 71 72 73 74 75 76 77 78 79 80
beta 72 71 73 77 76 74 75 80 81 79
overlap 0.999 0.999 0.996 0.936 0.936 0.980 0.978 0.992 0.992 0.999
alpha 81 82 83 84 85 86 87 88 89 90
beta 78 82 84 83 85 86 87 89 88 90
overlap 1.000 0.999 0.999 0.999 0.702 0.910 0.769 0.999 0.999 0.999
alpha 91 92 93 94 95 96 97 98 99 100
beta 92 91 93 94 95 96 97 99 98 100
overlap 0.999 0.999 0.976 0.975 0.999 0.996 0.997 1.000 1.000 1.000
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 105 106 103 102 104 107 108 109 111
overlap 0.999 0.986 0.978 1.000 1.000 0.975 1.000 1.000 1.000 1.000
alpha 111 112 113 114 115 116 117 118 119 120
beta 110 112 118 117 113 114 115 116 120 119
overlap 1.000 0.984 0.983 0.983 0.841 0.888 0.760 0.738 0.999 0.964
alpha 121 122 123 124 125 126 127 128 129 130
beta 121 123 122 126 127 125 124 128 129 131
overlap 0.989 0.999 0.963 0.770 0.770 0.997 0.997 0.992 0.992 1.000
alpha 131 132 133 134 135 136 137 138 139 140
beta 130 132 133 134 136 137 135 138 139 140
overlap 0.998 0.999 0.999 1.000 1.000 1.000 1.000 0.975 0.975 1.000
alpha 141 142 143 144 145 146
beta 141 142 143 144 145 146
overlap 1.000 1.000 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 3.7881 (Exact = 3.7500)
center of mass
--------------
x = 0.14140655 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 108.140865204898 0.000000000000
0.000000000000 0.000000000000 108.140865204898
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -16.000000 -13.000000 30.000000
1 1 0 0 -2.440406 -4.207867 -4.143313 5.910774
1 0 1 0 -0.000211 -0.000002 -0.000209 0.000000
1 0 0 1 0.000648 0.000006 0.000642 0.000000
2 2 0 0 -13.842368 -36.385592 -31.458299 54.001523
2 1 1 0 -0.000828 0.000126 -0.000954 0.000000
2 1 0 1 0.002548 -0.000388 0.002936 0.000000
2 0 2 0 -11.896668 -7.224049 -4.672618 0.000000
2 0 1 1 -0.250235 0.113476 -0.363711 0.000000
2 0 0 2 -11.206113 -7.535584 -3.670529 0.000000
Task times cpu: 98.3s wall: 100.7s
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-115026.movecs
Output is written to : homo-alpha.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 16 is plotted
max element 0.561412463191114
Task times cpu: 0.8s wall: 1.1s
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-115026.movecs
Output is written to : lumo-alpha.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 17 is plotted
max element 0.539175566418697
Task times cpu: 0.8s wall: 1.1s
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-115026.movecs
Output is written to : homo-beta.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : BETA
The orbital 13 is plotted
max element 0.397644276080328
Task times cpu: 0.8s wall: 1.1s
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-115026.movecs
Output is written to : lumo-beta.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : BETA
The orbital 14 is plotted
max element 0.351836282198789
Task times cpu: 0.8s wall: 1.1s
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: 4.04e+04 4.04e+04 7.38e+05 1.91e+05 4.54e+04 0 0 8.06e+04
number of processes/call 4.66e+12 5.76e+12 9.10e+13 0.00e+00 0.00e+00
bytes total: 1.62e+10 5.26e+09 5.84e+09 0.00e+00 0.00e+00 6.45e+05
bytes remote: 5.54e+09 8.78e+08 3.23e+09 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 7137144 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 94224 110203464
maximum total K-bytes 95 110204
maximum total M-bytes 1 111
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
E. Aprà, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
J. Boschen, J. Brabec, A. Bruner, E. Cauët, Y. Chen, G. N. Chuev,
C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Früchtl, L. Gagliardi,
J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Götz, J. Hammond,
V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
B. G. Johnson, H. Jónsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
Á. Vázquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Woliński,
A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
and R. J. Harrison
"NWChem: Past, present, and future
J. Chem. Phys. 152, 184102 (2020)
doi:10.1063/5.0004997
AUTHORS
-------
E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong,
T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman,
A. Panyala, 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,
Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, 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, 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: 10570.1s wall: 10891.1s
# MYMACHINENAME: Eric Bylaska - constance.pnl.gov :MYMACHINENAME
##################### end nwoutput #######################
All requests to Arrows were successful.
KEYWORDs -
reaction: :reaction
chinese_room: :chinese_room
molecule: :molecule
nmr: :nmr
predict: :predict
submitesmiles: :submitesmiles
nosubmitmissingesmiles
resubmitmissingesmiles
submitmachines: :submitmachines
useallentries
nomodelcorrect
eigenvalues: :eigenvalues
frequencies: :frequencies
nwoutput: :nwoutput
xyzfile: :xyzfile
alleigs: :alleigs
allfreqs: :allfreqs
reactionenumerate:
energytype:[erxn(gas) hrxn(gas) grxn(gas) delta_solvation grxn(aq)] :energytype
energytype:[kcal/mol kj/mol ev cm-1 ry hartree au] :energytype
tablereactions:
reaction: ... :reaction
reaction: ... :reaction
...
:tablereactions
tablemethods:
method: ... :method
method: ... :method
...
:tablemethods
:reactionenumerate
rotatebonds
xyzinput:
label: :label
xyzdata:
... xyz data ...
:xyzdata
:xyzinput
submitHf: :submitHf
nmrexp: :nmrexp
findreplace: old text | new text :findreplace
listnwjobs
fetchnwjob: :fetchnwjob
pushnwjob: :pushnwjob
printcsv: :printcsv
printeig: :printeig
printfreq: :printfreq
printxyz: :printxyz
printjobinfo: :printjobinfo
printnwout: :printnwout
badids: :badids
hup_string:
database:
table:
request_table:
listallesmiles
queuecheck
This software service and its documentation were developed at the Environmental Molecular Sciences Laboratory (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, and Department of Defense environmental science and technology program (SERDP). THE SOFTWARE SERVICE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE SERVICE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE SERVICE.