Results from an EMSL Arrows Calculation
 |
EMSL Arrows is a revolutionary approach to materials and chemical simulations that uses NWChem and chemical computational databases to make materials and chemical modeling accessible via a broad spectrum of digital communications including posts to web APIs, social networks, and traditional email. |
Molecular modeling software has previously been extremely complex, making it prohibative to all but experts in the field, yet even experts can struggle to perform calculations. This service is designed to be used by experts and non-experts alike. Experts can carry out and keep track of large numbers of complex calculations with diverse levels of theories present in their workflows. Additionally, due to a streamlined and easy-to-use input, non-experts can carry out a wide variety of molecular modeling calculations previously not accessible to them.
Link back to EMSL Arrows API
##################### start nwoutput #######################
nwout file for Id=60671
bylaska@archive.emsl.pnl.gov:chemdb2/30/15/nwchemarrows-2021-4-7-10-2-117150.out-204144-2021-4-7-17:37:2
argument 1 = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-2021-4-7-10-2-117150.nw
============================== echo of input deck ==============================
permanent_dir /home/bylaska/Projects/Work/RUNARROWS0
scratch_dir /home/bylaska/Projects/Work/RUNARROWS0
######################### START NWCHEM INPUT DECK - NWJOB 117150 ########################
#
# NWChemJobId: 602738118f8dc9c7a24fcb6c
#
# NWChem Input Generation (tnt_submit5) - The current time is Fri Feb 12 18:23:08 2021
# - adding tag osmiles:Oc1ccc(c(c1)N(=O)=O)O:osmiles to input deck.
#
# - pubchem_synonyms = ['2-nitrobenzene-1,4-diol', '16090-33-8', '2-Nitrohydroquinone', '1,4-Benzenediol, 2-nitro-', '1,4-dihydroxy-2-nitrobenzene', 'nitrohydrochinon', 'nitrohydroquinone', 'NSC138350', 'NSC 138350', '2,5-dihydroxynitrobenzene', '2-nitro
#
# - queue_number = 117150
# - mformula = C6H5N1O4
# - name = Oc1ccc(c(c1)N(=O)=O)O
# - smiles = Oc1ccc(c(c1)N(=O)=O)O
# - csmiles = Oc1ccc(c(c1)N(=O)=O)O
# - InChI = InChI=1S/C6H5NO4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H
# - InChIKey = VIIYYMZOGKODQG-UHFFFAOYSA-N
# - pubchem_cid = 4313918
# - pubchem_smiles = C1=CC(=C(C=C1O)[N+](=O)[O-])O
# - pubchem_iupac = 2-nitrobenzene-1,4-diol
# - pubchem_synonym0 = 2-nitrobenzene-1,4-diol
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = pbe
# - basis = default
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = pbe
# - basis_property = default
# - basisHZ_property = default
# - type = ovcb
# - solvation_type = COSMO
# - charge = 0
# - mult = 1
# - babel gen. xyz = True
# - cactus gen. xyz = False
# - bonds rotated = False
# - machine = Shirky
# - emailresults =
#
# - twirl webpage = TwirlMol Link
# - image webpage = GIF Image Link
# - nmrdb webpage = 1H NMR prediction
# - nmrdb webpage = 13C NMR prediction
# - nmrdb webpage = COSY prediction
# - nmrdb webpage = HSQC/HMBC prediction
#
#
#
# H
#
# __
# _/
# _/
# O O
#
#
#
#
# | | |
# | | |
# | | |
# |
# |
# H __ N
# _/ \_ _
# __ __/ \__ __ \_
# \__ __/ __ \__ __/ __ \__
# \__ _/ ___/ \_ __/ \___
# \_/ __/ \__/ O
# | _/ |
# | |
# | | |
# | | |
# | | |
# | | |
# | | |
# | | |
# | | |
# | __ |
# |_ \___ _
# __/ \_ \__ _/ \__
# __/ \__ \_ __/ \__
# __/ \__ __/ \__
# \_ _/
# H \__/ H
# |
# |
# |
# |
# |
# |
#
#
#
# O
# _
# _/
# __/
#
# H
#
#
#
#
#
title "swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1"
#machinejob:Shirky
#vtag= osmiles:Oc1ccc(c(c1)N(=O)=O)O:osmiles
echo
start dft-pbe-117150
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym
O -3.161875 0.724623 0.428888
C -1.807011 0.785382 0.249775
C -1.102136 1.983760 0.159187
C 0.272344 1.973960 -0.022789
C 0.985264 0.780759 -0.135427
C 0.255878 -0.412673 -0.045156
C -1.117890 -0.413067 0.159301
N 0.911845 -1.723646 -0.157844
O 1.892010 -1.813170 -0.881557
O 0.412476 -2.652836 0.469463
O 2.333801 0.759406 -0.285285
H -3.529155 1.611569 0.479635
H -1.623131 2.929966 0.233675
H 0.809416 2.912439 -0.079222
H -1.640228 -1.352750 0.243607
H 2.674587 1.657383 -0.228675
end
basis "ao basis" cartesian print
C library "6-311++G(2d,2p)"
H library "6-311++G(2d,2p)"
N library "6-311++G(2d,2p)"
O library "6-311++G(2d,2p)"
end
dft
direct
noio
grid nodisk
mult 1
xc xpbe96 cpbe96
iterations 5001
end
driver; default; maxiter 50; clear; end
task dft optimize ignore
task dft freq numerical
unset scf:converged
cosmo
do_gasphase .true.
rsolv 0.0
ifscrn 2
minbem 3
maxbem 3
radius 1.576000 1.635000 1.635000 1.635000 1.635000 1.635000 1.635000 2.126000 1.576000 1.576000 1.576000 1.172000 1.172000 1.172000 1.172000 1.172000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Orbital
vectors dft-pbe-117150.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
40
gaussian
output homo-restricted.cube
end
task dplot
dplot
TITLE LUMO_Orbital
vectors dft-pbe-117150.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
41
gaussian
output lumo-restricted.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 117150 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 7.0.1
--------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2020
Pacific Northwest National Laboratory
Battelle Memorial Institute
NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file
ACKNOWLEDGMENT
--------------
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = arrow15
program = /home/bylaska/bin/nwchem
date = Wed Apr 7 10:02:11 2021
compiled = Mon_Mar_08_15:47:15_2021
source = /home/bylaska/nwchem-releases/nwchem
nwchem branch = 7.0.0
nwchem revision = nwchem_on_git-2411-gc26e634
ga revision = 5.8.0
use scalapack = F
input = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-2021-4-7-10-2-117150.nw
prefix = dft-pbe-117150.
data base = /home/bylaska/Projects/Work/RUNARROWS0/dft-pbe-117150.db
status = startup
nproc = 32
time left = -1s
Memory information
------------------
heap = 62259198 doubles = 475.0 Mbytes
stack = 62259195 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036793 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /home/bylaska/Projects/Work/RUNARROWS0
0 scratch = /home/bylaska/Projects/Work/RUNARROWS0
NWChem Input Module
-------------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
-------------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -3.15942993 0.72429806 0.43406888
2 C 6.0000 -1.80456593 0.78505706 0.25495588
3 C 6.0000 -1.09969093 1.98343506 0.16436788
4 C 6.0000 0.27478908 1.97363506 -0.01760813
5 C 6.0000 0.98770908 0.78043406 -0.13024613
6 C 6.0000 0.25832308 -0.41299794 -0.03997513
7 C 6.0000 -1.11544493 -0.41339194 0.16448188
8 N 7.0000 0.91429008 -1.72397094 -0.15266313
9 O 8.0000 1.89445508 -1.81349494 -0.87637613
10 O 8.0000 0.41492108 -2.65316094 0.47464388
11 O 8.0000 2.33624608 0.75908106 -0.28010413
12 H 1.0000 -3.52670993 1.61124406 0.48481588
13 H 1.0000 -1.62068593 2.92964106 0.23885588
14 H 1.0000 0.81186108 2.91211406 -0.07404113
15 H 1.0000 -1.63778293 -1.35307494 0.24878788
16 H 1.0000 2.67703208 1.65705806 -0.22349413
Atomic Mass
-----------
O 15.994910
C 12.000000
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 599.9706076576
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 -0.0000000000 0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.36800
2 Stretch 1 12 0.96132
3 Stretch 2 3 1.39326
4 Stretch 2 7 1.38541
5 Stretch 3 4 1.38651
6 Stretch 3 13 1.08272
7 Stretch 4 5 1.39451
8 Stretch 4 14 1.08276
9 Stretch 5 6 1.40158
10 Stretch 5 11 1.35701
11 Stretch 6 7 1.38890
12 Stretch 6 8 1.47025
13 Stretch 7 15 1.07840
14 Stretch 8 9 1.22168
15 Stretch 8 10 1.22730
16 Stretch 11 16 0.96213
17 Bend 1 2 3 123.21451
18 Bend 1 2 7 117.56578
19 Bend 2 1 12 110.14035
20 Bend 2 3 4 120.26392
21 Bend 2 3 13 120.24909
22 Bend 2 7 6 120.09021
23 Bend 2 7 15 120.51361
24 Bend 3 2 7 119.21953
25 Bend 3 4 5 121.56364
26 Bend 3 4 14 119.50051
27 Bend 4 3 13 119.48667
28 Bend 4 5 6 117.21425
29 Bend 4 5 11 122.03416
30 Bend 5 4 14 118.93584
31 Bend 5 6 7 121.63157
32 Bend 5 6 8 121.47488
33 Bend 5 11 16 109.31756
34 Bend 6 5 11 120.72167
35 Bend 6 7 15 119.39594
36 Bend 6 8 9 117.95015
37 Bend 6 8 10 117.02428
38 Bend 7 6 8 116.89319
39 Bend 9 8 10 125.01236
40 Torsion 1 2 3 4 -179.99475
41 Torsion 1 2 3 13 0.20981
42 Torsion 1 2 7 6 178.91865
43 Torsion 1 2 7 15 -0.90399
44 Torsion 2 3 4 5 0.74336
45 Torsion 2 3 4 14 -179.24465
46 Torsion 2 7 6 5 1.43975
47 Torsion 2 7 6 8 -178.77759
48 Torsion 3 2 1 12 -0.01146
49 Torsion 3 2 7 6 -1.23047
50 Torsion 3 2 7 15 178.94689
51 Torsion 3 4 5 6 -0.55202
52 Torsion 3 4 5 11 -178.57485
53 Torsion 4 3 2 7 0.16326
54 Torsion 4 5 6 7 -0.53695
55 Torsion 4 5 6 8 179.69032
56 Torsion 4 5 11 16 4.32642
57 Torsion 5 4 3 13 -179.45964
58 Torsion 5 6 7 15 -178.73563
59 Torsion 5 6 8 9 -32.12978
60 Torsion 5 6 8 10 149.12543
61 Torsion 6 5 4 14 179.43605
62 Torsion 6 5 11 16 -173.62821
63 Torsion 7 2 1 12 179.83297
64 Torsion 7 2 3 13 -179.63218
65 Torsion 7 6 5 11 177.51333
66 Torsion 7 6 8 9 148.08720
67 Torsion 7 6 8 10 -30.65759
68 Torsion 8 6 5 11 -2.25940
69 Torsion 8 6 7 15 1.04703
70 Torsion 11 5 4 14 1.41322
71 Torsion 13 3 4 14 0.55235
XYZ format geometry
-------------------
16
geometry
O -3.15942993 0.72429806 0.43406888
C -1.80456593 0.78505706 0.25495588
C -1.09969093 1.98343506 0.16436788
C 0.27478908 1.97363506 -0.01760813
C 0.98770908 0.78043406 -0.13024613
C 0.25832308 -0.41299794 -0.03997513
C -1.11544493 -0.41339194 0.16448188
N 0.91429008 -1.72397094 -0.15266313
O 1.89445508 -1.81349494 -0.87637613
O 0.41492108 -2.65316094 0.47464388
O 2.33624608 0.75908106 -0.28010413
H -3.52670993 1.61124406 0.48481588
H -1.62068593 2.92964106 0.23885588
H 0.81186108 2.91211406 -0.07404113
H -1.63778293 -1.35307494 0.24878788
H 2.67703208 1.65705806 -0.22349413
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 O | 2.58515 | 1.36800
3 C | 2 C | 2.63287 | 1.39326
4 C | 3 C | 2.62012 | 1.38651
5 C | 4 C | 2.63525 | 1.39451
6 C | 5 C | 2.64861 | 1.40158
7 C | 2 C | 2.61804 | 1.38541
7 C | 6 C | 2.62464 | 1.38890
8 N | 6 C | 2.77837 | 1.47025
9 O | 8 N | 2.30864 | 1.22168
10 O | 8 N | 2.31927 | 1.22730
11 O | 5 C | 2.56437 | 1.35701
12 H | 1 O | 1.81664 | 0.96132
13 H | 3 C | 2.04605 | 1.08272
14 H | 4 C | 2.04612 | 1.08276
15 H | 7 C | 2.03788 | 1.07840
16 H | 11 O | 1.81817 | 0.96213
------------------------------------------------------------------------------
number of included internuclear distances: 16
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 O | 12 H | 110.14
1 O | 2 C | 3 C | 123.21
1 O | 2 C | 7 C | 117.57
3 C | 2 C | 7 C | 119.22
2 C | 3 C | 4 C | 120.26
2 C | 3 C | 13 H | 120.25
4 C | 3 C | 13 H | 119.49
3 C | 4 C | 5 C | 121.56
3 C | 4 C | 14 H | 119.50
5 C | 4 C | 14 H | 118.94
4 C | 5 C | 6 C | 117.21
4 C | 5 C | 11 O | 122.03
6 C | 5 C | 11 O | 120.72
5 C | 6 C | 7 C | 121.63
5 C | 6 C | 8 N | 121.47
7 C | 6 C | 8 N | 116.89
2 C | 7 C | 6 C | 120.09
2 C | 7 C | 15 H | 120.51
6 C | 7 C | 15 H | 119.40
6 C | 8 N | 9 O | 117.95
6 C | 8 N | 10 O | 117.02
9 O | 8 N | 10 O | 125.01
5 C | 11 O | 16 H | 109.32
------------------------------------------------------------------------------
number of included internuclear angles: 23
==============================================================================
library name resolved from: .nwchemrc
library file name is:
Basis "ao basis" -> "" (cartesian)
-----
C (Carbon)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 4.56324000E+03 0.001967
1 S 6.82024000E+02 0.015231
1 S 1.54973000E+02 0.076127
1 S 4.44553000E+01 0.260801
1 S 1.30290000E+01 0.616462
1 S 1.82773000E+00 0.221006
2 S 2.09642000E+01 0.114660
2 S 4.80331000E+00 0.919999
2 S 1.45933000E+00 -0.003031
3 P 2.09642000E+01 0.040249
3 P 4.80331000E+00 0.237594
3 P 1.45933000E+00 0.815854
4 S 4.83456000E-01 1.000000
5 P 4.83456000E-01 1.000000
6 S 1.45585000E-01 1.000000
7 P 1.45585000E-01 1.000000
8 S 4.38000000E-02 1.000000
9 P 4.38000000E-02 1.000000
10 D 1.25200000E+00 1.000000
11 D 3.13000000E-01 1.000000
H (Hydrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 3.38650000E+01 0.025494
1 S 5.09479000E+00 0.190373
1 S 1.15879000E+00 0.852161
2 S 3.25840000E-01 1.000000
3 S 1.02741000E-01 1.000000
4 S 3.60000000E-02 1.000000
5 P 1.50000000E+00 1.000000
6 P 3.75000000E-01 1.000000
N (Nitrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 6.29348000E+03 0.001970
1 S 9.49044000E+02 0.014961
1 S 2.18776000E+02 0.073501
1 S 6.36916000E+01 0.248937
1 S 1.88282000E+01 0.602460
1 S 2.72023000E+00 0.256202
2 S 3.06331000E+01 0.111906
2 S 7.02614000E+00 0.921666
2 S 2.11205000E+00 -0.002569
3 P 3.06331000E+01 0.038312
3 P 7.02614000E+00 0.237403
3 P 2.11205000E+00 0.817592
4 S 6.84009000E-01 1.000000
5 P 6.84009000E-01 1.000000
6 S 2.00878000E-01 1.000000
7 P 2.00878000E-01 1.000000
8 S 6.39000000E-02 1.000000
9 P 6.39000000E-02 1.000000
10 D 1.82600000E+00 1.000000
11 D 4.56500000E-01 1.000000
O (Oxygen)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 8.58850000E+03 0.001895
1 S 1.29723000E+03 0.014386
1 S 2.99296000E+02 0.070732
1 S 8.73771000E+01 0.240001
1 S 2.56789000E+01 0.594797
1 S 3.74004000E+00 0.280802
2 S 4.21175000E+01 0.113889
2 S 9.62837000E+00 0.920811
2 S 2.85332000E+00 -0.003274
3 P 4.21175000E+01 0.036511
3 P 9.62837000E+00 0.237153
3 P 2.85332000E+00 0.819702
4 S 9.05661000E-01 1.000000
5 P 9.05661000E-01 1.000000
6 S 2.55611000E-01 1.000000
7 P 2.55611000E-01 1.000000
8 S 8.45000000E-02 1.000000
9 P 8.45000000E-02 1.000000
10 D 2.58400000E+00 1.000000
11 D 6.46000000E-01 1.000000
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
pbe96 is a nonlocal functional; adding pw91lda local functional.
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
no constraints, skipping 0.0000000000000000
maximum gradient threshold (gmax) = 0.000450
rms gradient threshold (grms) = 0.000300
maximum cartesian step threshold (xmax) = 0.001800
rms cartesian step threshold (xrms) = 0.001200
fixed trust radius (trust) = 0.300000
maximum step size to saddle (sadstp) = 0.100000
energy precision (eprec) = 5.0D-06
maximum number of steps (nptopt) = 50
initial hessian option (inhess) = 0
line search option (linopt) = 1
hessian update option (modupd) = 1
saddle point option (modsad) = 0
initial eigen-mode to follow (moddir) = 0
initial variable to follow (vardir) = 0
follow first negative mode (firstneg) = T
apply conjugacy (opcg) = F
source of zmatrix = autoz
-------------------
Energy Minimization
-------------------
Names of Z-matrix variables
1 2 3 4 5
6 7 8 9 10
11 12 13 14 15
16 17 18 19 20
21 22 23 24 25
26 27 28 29 30
31 32 33 34 35
36 37 38 39 40
41 42 43 44 45
46 47 48 49 50
51 52 53 54 55
56 57 58 59 60
61 62 63 64 65
66 67 68 69 70
71
Variables with the same non-blank name are constrained to be equal
Using diagonal initial Hessian
Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10
--------
Step 0
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -3.15942993 0.72429806 0.43406888
2 C 6.0000 -1.80456593 0.78505706 0.25495588
3 C 6.0000 -1.09969093 1.98343506 0.16436788
4 C 6.0000 0.27478908 1.97363506 -0.01760813
5 C 6.0000 0.98770908 0.78043406 -0.13024613
6 C 6.0000 0.25832308 -0.41299794 -0.03997513
7 C 6.0000 -1.11544493 -0.41339194 0.16448188
8 N 7.0000 0.91429008 -1.72397094 -0.15266313
9 O 8.0000 1.89445508 -1.81349494 -0.87637613
10 O 8.0000 0.41492108 -2.65316094 0.47464388
11 O 8.0000 2.33624608 0.75908106 -0.28010413
12 H 1.0000 -3.52670993 1.61124406 0.48481588
13 H 1.0000 -1.62068593 2.92964106 0.23885588
14 H 1.0000 0.81186108 2.91211406 -0.07404113
15 H 1.0000 -1.63778293 -1.35307494 0.24878788
16 H 1.0000 2.67703208 1.65705806 -0.22349413
Atomic Mass
-----------
O 15.994910
C 12.000000
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 599.9706076576
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 -0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 369
number of shells: 151
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 18.0 434
C 0.70 49 15.0 434
N 0.65 49 16.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 764
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.50114E-07
Largest S eigenvalue : 8.29045E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
6.50D-07 1.79D-06 6.04D-06 8.29D-06
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -581.93290895
Non-variational initial energy
------------------------------
Total energy = -588.334194
1-e energy = -1985.299614
2-e energy = 796.994812
HOMO = -0.238628
LUMO = -0.076957
Time after variat. SCF: 26.2
Time prior to 1st pass: 26.2
Grid integrated density: 79.997256791131
Requested integration accuracy: 0.10E-05
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250574
Stack Space remaining (MW): 62.26 62256852
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -586.0848070231 -1.19D+03 2.89D+01 5.18D+00 55.4
Grid integrated density: 80.000269808557
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 2 -581.6911893664 4.39D+00 3.73D+00 3.01D+01 87.9
Grid integrated density: 80.000320440399
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 3 -583.8732888356 -2.18D+00 2.79D+01 9.81D+00 118.7
d= 0,ls=0.0,diis 4 -586.6701920832 -2.80D+00 1.00D-01 6.90D-01 146.7
d= 0,ls=0.0,diis 5 -586.6793539744 -9.16D-03 3.21D-03 5.43D-01 174.9
Resetting Diis
d= 0,ls=0.0,diis 6 -586.7154642530 -3.61D-02 1.45D-03 3.46D-01 203.6
d= 0,ls=0.0,diis 7 -586.7459939698 -3.05D-02 2.60D-03 8.58D-02 231.7
d= 0,ls=0.0,diis 8 -586.6081774901 1.38D-01 2.05D-03 1.46D+00 260.4
d= 0,ls=0.0,diis 9 -586.7527657126 -1.45D-01 2.89D-04 1.83D-02 289.2
d= 0,ls=0.0,diis 10 -586.7547516805 -1.99D-03 9.43D-05 1.05D-03 317.0
d= 0,ls=0.0,diis 11 -586.7548143114 -6.26D-05 4.37D-05 3.65D-04 345.6
d= 0,ls=0.0,diis 12 -586.7548579662 -4.37D-05 1.56D-05 4.12D-05 373.9
d= 0,ls=0.0,diis 13 -586.7548630422 -5.08D-06 3.77D-06 4.49D-06 407.1
d= 0,ls=0.0,diis 14 -586.7548635477 -5.05D-07 1.50D-06 3.43D-07 435.2
Total DFT energy = -586.754863547691
One electron energy = -1991.044809828246
Coulomb energy = 879.341615869226
Exchange-Corr. energy = -75.022277246230
Nuclear repulsion energy = 599.970607657558
Numeric. integr. density = 79.999997670254
Total iterative time = 409.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.880896D+01
MO Center= 2.3D+00, 7.6D-01, -2.8D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.553296 11 O s 292 0.461778 11 O s
300 0.047887 11 O s 126 0.030240 5 C s
155 -0.027180 6 C s
Vector 2 Occ=2.000000D+00 E=-1.880495D+01
MO Center= -3.2D+00, 7.2D-01, 4.3D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.553288 1 O s 2 0.461838 1 O s
10 0.043433 1 O s
Vector 3 Occ=2.000000D+00 E=-1.878079D+01
MO Center= 1.9D+00, -1.8D+00, -8.8D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.553237 9 O s 234 0.461872 9 O s
246 -0.054572 9 O s 242 0.048359 9 O s
217 0.036660 8 N s
Vector 4 Occ=2.000000D+00 E=-1.877976D+01
MO Center= 4.1D-01, -2.7D+00, 4.7D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.553240 10 O s 263 0.461871 10 O s
275 -0.054309 10 O s 271 0.048217 10 O s
217 0.036369 8 N s 72 0.028548 3 C s
Vector 5 Occ=2.000000D+00 E=-1.420930D+01
MO Center= 9.1D-01, -1.7D+00, -1.5D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.559849 8 N s 205 0.455911 8 N s
213 0.054121 8 N s 209 0.027660 8 N s
Vector 6 Occ=2.000000D+00 E=-9.981274D+00
MO Center= 9.9D-01, 7.8D-01, -1.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565869 5 C s 118 0.450531 5 C s
126 0.057002 5 C s 122 0.041682 5 C s
Vector 7 Occ=2.000000D+00 E=-9.970967D+00
MO Center= -1.8D+00, 7.9D-01, 2.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565860 2 C s 31 0.450578 2 C s
39 0.071593 2 C s 35 0.037818 2 C s
53 -0.025314 2 C dxx
Vector 8 Occ=2.000000D+00 E=-9.956339D+00
MO Center= 2.6D-01, -4.1D-01, -4.0D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565828 6 C s 147 0.450391 6 C s
155 0.060918 6 C s 151 0.038810 6 C s
217 -0.028758 8 N s 172 -0.025708 6 C dyy
Vector 9 Occ=2.000000D+00 E=-9.922055D+00
MO Center= -1.0D+00, 2.0D+00, 1.6D-01, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.554231 3 C s 60 0.441465 3 C s
88 0.113526 4 C s 89 0.090529 4 C s
64 0.044042 3 C s 68 0.042668 3 C s
155 0.028001 6 C s
Vector 10 Occ=2.000000D+00 E=-9.920998D+00
MO Center= 2.2D-01, 2.0D+00, -1.0D-02, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.554248 4 C s 89 0.441450 4 C s
59 -0.113623 3 C s 60 -0.090395 3 C s
97 0.044778 4 C s 93 0.041858 4 C s
184 0.033216 7 C s
Vector 11 Occ=2.000000D+00 E=-9.914876D+00
MO Center= -1.1D+00, -4.1D-01, 1.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565754 7 C s 176 0.450484 7 C s
180 0.047533 7 C s 101 -0.041020 4 C s
43 0.038368 2 C s 97 0.037356 4 C s
184 0.030582 7 C s 68 -0.025691 3 C s
Vector 12 Occ=2.000000D+00 E=-1.137896D+00
MO Center= 1.0D+00, -2.0D+00, -1.9D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.396158 8 N s 238 0.266111 9 O s
267 0.258324 10 O s 242 0.147428 9 O s
213 0.144864 8 N s 271 0.143721 10 O s
205 -0.139589 8 N s 204 -0.093872 8 N s
217 0.092688 8 N s 234 -0.090878 9 O s
Vector 13 Occ=2.000000D+00 E=-1.006690D+00
MO Center= 2.1D+00, 8.7D-01, -2.3D-01, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.497503 11 O s 300 0.336991 11 O s
292 -0.168278 11 O s 126 0.161782 5 C s
122 0.144589 5 C s 155 -0.119236 6 C s
291 -0.110355 11 O s 127 -0.095342 5 C px
97 -0.090675 4 C s 360 0.087159 16 H s
Vector 14 Occ=2.000000D+00 E=-9.989076D-01
MO Center= -2.9D+00, 8.7D-01, 4.0D-01, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.503861 1 O s 10 0.332347 1 O s
2 -0.169915 1 O s 35 0.144385 2 C s
39 0.119070 2 C s 1 -0.111466 1 O s
320 0.088836 12 H s 184 -0.080837 7 C s
36 -0.072528 2 C px 68 -0.069598 3 C s
Vector 15 Occ=2.000000D+00 E=-9.717164D-01
MO Center= 1.1D+00, -2.0D+00, -1.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.352871 9 O s 267 -0.354428 10 O s
271 -0.232846 10 O s 242 0.230144 9 O s
210 0.147040 8 N px 212 -0.133248 8 N pz
263 0.119513 10 O s 234 -0.118848 9 O s
206 0.103572 8 N px 208 -0.093679 8 N pz
Vector 16 Occ=2.000000D+00 E=-8.180038D-01
MO Center= -2.2D-01, 4.4D-01, 3.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.264324 6 C s 180 0.207116 7 C s
122 0.178338 5 C s 93 0.176884 4 C s
64 0.174986 3 C s 35 0.157627 2 C s
296 -0.105776 11 O s 147 -0.095712 6 C s
6 -0.090625 1 O s 184 0.080395 7 C s
Vector 17 Occ=2.000000D+00 E=-7.447737D-01
MO Center= -4.0D-02, 3.2D-01, 6.7D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.258103 6 C s 64 0.244690 3 C s
93 0.222467 4 C s 211 -0.134568 8 N py
209 -0.128379 8 N s 35 0.122972 2 C s
267 0.120400 10 O s 217 0.117571 8 N s
238 0.113351 9 O s 271 0.095913 10 O s
Vector 18 Occ=2.000000D+00 E=-7.036112D-01
MO Center= -5.7D-01, 6.6D-01, 9.0D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.263226 2 C s 180 0.256211 7 C s
122 -0.241339 5 C s 93 -0.204686 4 C s
296 0.113562 11 O s 6 -0.108988 1 O s
184 0.099103 7 C s 176 -0.094722 7 C s
31 -0.090839 2 C s 43 -0.081116 2 C s
Vector 19 Occ=2.000000D+00 E=-6.482090D-01
MO Center= 7.6D-04, 2.4D-01, 3.4D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.264476 3 C s 122 -0.216137 5 C s
209 0.210873 8 N s 180 -0.154677 7 C s
267 -0.140930 10 O s 238 -0.136393 9 O s
153 -0.133462 6 C py 211 0.129857 8 N py
213 0.127083 8 N s 271 -0.124001 10 O s
Vector 20 Occ=2.000000D+00 E=-6.011167D-01
MO Center= 2.7D-01, 8.2D-01, -1.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.216949 4 C s 180 0.180116 7 C s
35 -0.178056 2 C s 122 -0.144645 5 C s
97 0.127793 4 C s 297 0.128402 11 O px
298 0.122137 11 O py 124 0.117729 5 C py
152 -0.108538 6 C px 361 0.101952 16 H s
Vector 21 Occ=2.000000D+00 E=-5.759790D-01
MO Center= -1.2D+00, 5.2D-01, 1.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.175930 1 O px 209 0.170932 8 N s
8 -0.137068 1 O py 151 -0.134273 6 C s
93 0.128683 4 C s 321 -0.123412 12 H s
11 0.122081 1 O px 3 0.120610 1 O px
35 0.119643 2 C s 64 -0.116856 3 C s
Vector 22 Occ=2.000000D+00 E=-5.294359D-01
MO Center= 5.7D-01, 5.7D-01, -6.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.200363 3 C s 297 -0.169908 11 O px
123 0.156994 5 C px 130 -0.154149 5 C s
102 0.150621 4 C px 184 0.139337 7 C s
298 -0.135095 11 O py 180 0.131722 7 C s
301 -0.120033 11 O px 293 -0.116095 11 O px
Vector 23 Occ=2.000000D+00 E=-5.095981D-01
MO Center= 1.8D-01, -6.7D-01, -4.0D-04, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -0.209370 10 O s 209 0.202793 8 N s
267 -0.201863 10 O s 242 -0.178694 9 O s
238 -0.177102 9 O s 151 -0.151759 6 C s
7 -0.134651 1 O px 297 -0.132683 11 O px
101 -0.129796 4 C s 213 0.119613 8 N s
Vector 24 Occ=2.000000D+00 E=-4.914290D-01
MO Center= 4.2D-01, -6.4D-01, -1.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.204685 4 C s 72 0.199117 3 C s
212 0.186447 8 N pz 210 0.185323 8 N px
43 -0.137304 2 C s 241 0.132642 9 O pz
208 0.122011 8 N pz 206 0.120166 8 N px
130 -0.116909 5 C s 216 0.116962 8 N pz
Vector 25 Occ=2.000000D+00 E=-4.769652D-01
MO Center= 3.6D-01, -4.2D-01, -8.6D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.178441 8 N pz 72 0.160569 3 C s
211 0.154183 8 N py 239 0.139595 9 O px
242 0.132779 9 O s 238 0.130846 9 O s
270 0.125221 10 O pz 130 -0.117083 5 C s
208 0.116637 8 N pz 124 0.115812 5 C py
Vector 26 Occ=2.000000D+00 E=-4.649742D-01
MO Center= -2.3D-01, -6.1D-01, 1.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 0.198569 10 O s 267 0.177911 10 O s
212 -0.147765 8 N pz 211 0.131490 8 N py
269 -0.127507 10 O py 36 0.111607 2 C px
7 -0.108954 1 O px 331 -0.106899 13 H s
242 -0.102921 9 O s 268 -0.101749 10 O px
Vector 27 Occ=2.000000D+00 E=-4.532449D-01
MO Center= 5.5D-01, -8.7D-01, -1.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -0.210686 9 O s 210 0.197077 8 N px
238 -0.175867 9 O s 271 0.171888 10 O s
241 0.141437 9 O pz 269 -0.141102 10 O py
267 0.139886 10 O s 239 -0.132731 9 O px
206 0.128631 8 N px 65 -0.115508 3 C px
Vector 28 Occ=2.000000D+00 E=-4.193935D-01
MO Center= -2.4D-01, 1.1D+00, 5.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.206629 4 C py 341 0.184703 14 H s
91 0.144759 4 C py 182 0.144524 7 C py
340 0.142527 14 H s 351 -0.139016 15 H s
122 -0.119138 5 C s 64 -0.114207 3 C s
151 0.113798 6 C s 181 0.113547 7 C px
Vector 29 Occ=2.000000D+00 E=-4.040652D-01
MO Center= -5.0D-01, 5.5D-01, 5.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.178673 7 C px 152 0.165229 6 C px
177 -0.128291 7 C px 37 -0.119857 2 C py
331 0.117174 13 H s 148 0.115861 6 C px
7 -0.111673 1 O px 66 0.111336 3 C py
65 -0.102139 3 C px 122 0.092167 5 C s
Vector 30 Occ=2.000000D+00 E=-4.012125D-01
MO Center= -1.4D-01, 6.9D-01, 2.8D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.173664 5 C pz 299 0.172941 11 O pz
38 0.153130 2 C pz 303 0.144919 11 O pz
9 0.143895 1 O pz 13 0.121641 1 O pz
295 0.117490 11 O pz 96 0.114248 4 C pz
121 0.110522 5 C pz 67 0.109021 3 C pz
Vector 31 Occ=2.000000D+00 E=-3.868519D-01
MO Center= -7.7D-01, 4.5D-01, 1.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.187119 1 O py 10 -0.168429 1 O s
351 0.151562 15 H s 297 0.139610 11 O px
12 0.137818 1 O py 298 -0.138190 11 O py
4 0.130709 1 O py 6 -0.131180 1 O s
182 -0.129875 7 C py 186 -0.129395 7 C py
Vector 32 Occ=2.000000D+00 E=-3.720525D-01
MO Center= -6.0D-01, 7.7D-01, 9.3D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.239516 1 O pz 299 -0.226984 11 O pz
13 0.205656 1 O pz 303 -0.193120 11 O pz
38 0.173015 2 C pz 5 0.163075 1 O pz
295 -0.154480 11 O pz 125 -0.148422 5 C pz
34 0.111683 2 C pz 121 -0.096326 5 C pz
Vector 33 Occ=2.000000D+00 E=-3.447191D-01
MO Center= 6.0D-01, 9.2D-01, -6.0D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 0.236657 11 O py 101 -0.185315 4 C s
302 0.181290 11 O py 300 -0.179971 11 O s
294 0.164873 11 O py 297 -0.157605 11 O px
72 -0.152739 3 C s 94 -0.151306 4 C px
65 0.142850 3 C px 8 0.141999 1 O py
Vector 34 Occ=2.000000D+00 E=-3.371308D-01
MO Center= -1.4D+00, 8.4D-01, 2.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.194935 1 O py 72 -0.187180 3 C s
37 -0.168589 2 C py 10 -0.166806 1 O s
41 -0.157071 2 C py 66 0.153778 3 C py
12 0.151212 1 O py 130 0.139164 5 C s
4 0.136563 1 O py 182 0.132625 7 C py
Vector 35 Occ=2.000000D+00 E=-2.986679D-01
MO Center= -3.6D-01, 6.3D-01, 6.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.243190 1 O pz 299 0.243007 11 O pz
13 0.215455 1 O pz 303 0.214159 11 O pz
5 0.165801 1 O pz 295 0.165540 11 O pz
154 -0.138958 6 C pz 183 -0.121940 7 C pz
96 -0.114984 4 C pz 67 -0.111751 3 C pz
Vector 36 Occ=2.000000D+00 E=-2.766118D-01
MO Center= 1.1D+00, -2.1D+00, -1.9D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.392058 3 C s 130 -0.310301 5 C s
241 0.246925 9 O pz 270 -0.248073 10 O pz
217 0.234252 8 N s 274 -0.217780 10 O pz
159 -0.214752 6 C s 245 0.215453 9 O pz
132 -0.212845 5 C py 239 0.193374 9 O px
Vector 37 Occ=2.000000D+00 E=-2.709709D-01
MO Center= -1.6D-01, 1.8D-01, 1.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.192575 3 C pz 96 0.189453 4 C pz
154 -0.181474 6 C pz 268 0.177468 10 O px
272 0.157884 10 O px 183 -0.150425 7 C pz
71 0.148562 3 C pz 100 0.147096 4 C pz
158 -0.142036 6 C pz 63 0.124671 3 C pz
Vector 38 Occ=2.000000D+00 E=-2.595776D-01
MO Center= 1.0D+00, -1.8D+00, -2.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.277278 9 O py 244 0.248909 9 O py
269 0.233782 10 O py 273 0.200395 10 O py
236 0.193881 9 O py 217 -0.189798 8 N s
265 0.165752 10 O py 153 0.122885 6 C py
268 -0.111628 10 O px 272 -0.110184 10 O px
Vector 39 Occ=2.000000D+00 E=-2.374664D-01
MO Center= 8.7D-01, -1.7D+00, -1.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.289935 9 O py 244 0.266793 9 O py
268 0.207860 10 O px 236 0.199031 9 O py
272 0.181487 10 O px 270 -0.162521 10 O pz
264 0.144292 10 O px 273 -0.141447 10 O py
274 -0.137846 10 O pz 269 -0.133008 10 O py
Vector 40 Occ=2.000000D+00 E=-2.096916D-01
MO Center= -4.4D-01, 7.1D-01, 6.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.205666 1 O pz 299 -0.196630 11 O pz
13 0.193616 1 O pz 303 -0.185308 11 O pz
38 -0.183665 2 C pz 125 0.181332 5 C pz
42 -0.165921 2 C pz 129 0.164609 5 C pz
5 0.140577 1 O pz 183 -0.135187 7 C pz
Vector 41 Occ=0.000000D+00 E=-1.171940D-01
MO Center= 6.0D-01, -1.1D+00, -1.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.347319 3 C s 216 -0.244381 8 N pz
130 -0.229634 5 C s 212 -0.226984 8 N pz
245 0.193847 9 O pz 274 0.187293 10 O pz
214 -0.186291 8 N px 241 0.182196 9 O pz
270 0.174016 10 O pz 210 -0.171785 8 N px
Vector 42 Occ=0.000000D+00 E=-6.173427D-02
MO Center= -5.7D-02, 5.2D-01, 1.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.445403 4 C pz 162 -0.353013 6 C pz
100 0.327952 4 C pz 191 0.328024 7 C pz
75 -0.297065 3 C pz 187 0.279956 7 C pz
220 0.239951 8 N pz 96 0.236284 4 C pz
217 -0.234691 8 N s 246 0.223168 9 O s
Vector 43 Occ=0.000000D+00 E=-3.936532D-02
MO Center= -3.7D-01, 2.2D+00, 2.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.002556 2 C s 343 -0.955999 14 H s
333 -0.950684 13 H s 217 0.773298 8 N s
74 0.663588 3 C py 161 0.643718 6 C py
101 -0.553579 4 C s 103 0.529487 4 C py
45 0.512980 2 C py 188 0.472412 7 C s
Vector 44 Occ=0.000000D+00 E=-3.721932D-02
MO Center= -1.1D+00, 1.2D+00, -4.0D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.997655 2 C s 72 0.834243 3 C s
333 -0.827260 13 H s 102 0.688990 4 C px
74 0.634048 3 C py 343 -0.571699 14 H s
101 -0.424299 4 C s 161 0.415331 6 C py
132 -0.412024 5 C py 323 -0.401580 12 H s
Vector 45 Occ=0.000000D+00 E=-3.306246D-02
MO Center= 1.1D-01, 2.2D+00, 1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.673849 2 C s 101 -1.679323 4 C s
72 1.275195 3 C s 103 -1.185158 4 C py
343 1.154524 14 H s 130 -1.046590 5 C s
74 0.979942 3 C py 73 0.912218 3 C px
102 0.768694 4 C px 333 -0.713677 13 H s
Vector 46 Occ=0.000000D+00 E=-7.700268D-03
MO Center= -3.4D-01, 2.7D+00, 1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.554440 4 C s 72 2.396692 3 C s
333 -1.814991 13 H s 343 -1.718796 14 H s
217 -1.116561 8 N s 43 -1.057133 2 C s
73 -0.948143 3 C px 323 0.869443 12 H s
363 0.803517 16 H s 102 0.789467 4 C px
Vector 47 Occ=0.000000D+00 E= 9.204015D-03
MO Center= -1.2D+00, -1.1D+00, 9.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 -3.683456 15 H s 43 3.445727 2 C s
102 3.205895 4 C px 190 -3.156790 7 C py
101 -2.940914 4 C s 161 2.847966 6 C py
217 2.521658 8 N s 132 -2.136721 5 C py
45 1.774148 2 C py 189 -1.766397 7 C px
Vector 48 Occ=0.000000D+00 E= 2.270732D-02
MO Center= -9.2D-01, 5.7D-01, 1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.967997 3 C s 130 -4.355229 5 C s
217 3.787976 8 N s 333 -3.665135 13 H s
102 3.237792 4 C px 74 2.915137 3 C py
353 2.643511 15 H s 159 -2.378920 6 C s
132 -2.289746 5 C py 161 1.890160 6 C py
Vector 49 Occ=0.000000D+00 E= 3.451280D-02
MO Center= -2.6D-01, 2.1D+00, -1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.972867 14 H s 103 -4.686165 4 C py
333 -3.993103 13 H s 72 3.480455 3 C s
101 -3.092343 4 C s 74 3.076013 3 C py
43 2.683096 2 C s 130 -2.022653 5 C s
363 -1.742015 16 H s 73 1.526805 3 C px
Vector 50 Occ=0.000000D+00 E= 3.877181D-02
MO Center= -5.2D-01, 1.6D+00, 3.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.367067 3 C s 246 1.341771 9 O s
162 -1.045882 6 C pz 343 1.048251 14 H s
220 0.932020 8 N pz 43 0.924273 2 C s
218 -0.886109 8 N px 333 -0.869528 13 H s
103 -0.815809 4 C py 133 0.791097 5 C pz
Vector 51 Occ=0.000000D+00 E= 5.681010D-02
MO Center= -2.0D-01, 9.3D-01, 2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.673382 3 C s 130 -3.241816 5 C s
159 -2.535600 6 C s 101 2.424543 4 C s
160 -2.047597 6 C px 217 2.054645 8 N s
132 -1.961292 5 C py 43 -1.752182 2 C s
44 -1.751045 2 C px 188 -1.718505 7 C s
Vector 52 Occ=0.000000D+00 E= 5.905988D-02
MO Center= -2.6D-01, -2.9D-01, -2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.992994 3 C s 130 -6.155285 5 C s
159 -4.111535 6 C s 102 3.930053 4 C px
132 -3.863273 5 C py 44 -3.789994 2 C px
161 3.685919 6 C py 160 -3.308721 6 C px
73 2.973263 3 C px 333 2.847407 13 H s
Vector 53 Occ=0.000000D+00 E= 6.322571D-02
MO Center= -8.9D-01, 2.1D+00, 1.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.871434 5 C s 43 2.409278 2 C s
159 2.386620 6 C s 73 -2.248859 3 C px
188 2.237629 7 C s 333 -2.069203 13 H s
45 2.035134 2 C py 132 1.990934 5 C py
343 -1.952039 14 H s 323 -1.861877 12 H s
Vector 54 Occ=0.000000D+00 E= 7.054703D-02
MO Center= 6.3D-01, 1.1D+00, -3.8D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.801192 4 C s 43 -4.695712 2 C s
44 -3.922326 2 C px 74 -3.338514 3 C py
102 -3.267670 4 C px 363 3.232177 16 H s
353 -3.061920 15 H s 73 -2.843337 3 C px
190 -2.569749 7 C py 131 -2.465937 5 C px
Vector 55 Occ=0.000000D+00 E= 7.208748D-02
MO Center= -3.2D-01, 4.7D-01, 2.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.794919 3 C s 102 1.818569 4 C px
132 -1.626730 5 C py 130 -1.493395 5 C s
75 -1.163168 3 C pz 343 -0.959361 14 H s
101 0.902333 4 C s 161 0.880820 6 C py
133 0.834923 5 C pz 159 -0.739994 6 C s
Vector 56 Occ=0.000000D+00 E= 8.292314D-02
MO Center= -8.0D-01, 1.5D+00, 1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.078326 3 C s 102 8.977161 4 C px
130 -8.348347 5 C s 132 -6.379509 5 C py
73 5.746678 3 C px 343 -5.563006 14 H s
43 5.403448 2 C s 159 -3.777105 6 C s
161 2.266601 6 C py 323 2.182549 12 H s
Vector 57 Occ=0.000000D+00 E= 9.374588D-02
MO Center= -1.0D+00, 2.4D+00, 6.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 -5.917433 13 H s 101 5.555422 4 C s
161 4.722617 6 C py 73 -4.153449 3 C px
217 4.029827 8 N s 43 -3.573348 2 C s
74 3.451456 3 C py 103 2.785474 4 C py
130 2.462312 5 C s 353 2.413580 15 H s
Vector 58 Occ=0.000000D+00 E= 9.596428D-02
MO Center= -2.0D-01, 6.2D-01, 3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.464452 2 C s 101 -10.521491 4 C s
102 10.536791 4 C px 73 9.334403 3 C px
72 9.101396 3 C s 130 -8.456432 5 C s
132 -5.116346 5 C py 343 -4.392698 14 H s
74 3.528672 3 C py 45 3.439782 2 C py
Vector 59 Occ=0.000000D+00 E= 1.006701D-01
MO Center= -7.0D-01, 6.9D-01, -1.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.979048 2 C pz 217 2.486461 8 N s
133 -2.135039 5 C pz 191 -1.950228 7 C pz
162 1.839454 6 C pz 72 -1.768016 3 C s
43 -1.709236 2 C s 75 -1.713759 3 C pz
102 -1.606676 4 C px 104 1.415894 4 C pz
Vector 60 Occ=0.000000D+00 E= 1.045336D-01
MO Center= 2.6D-01, 8.1D-01, -1.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.766211 4 C s 217 7.472058 8 N s
72 7.192106 3 C s 43 -6.704052 2 C s
131 6.205551 5 C px 74 -5.684471 3 C py
159 -5.673102 6 C s 44 -5.205634 2 C px
130 -5.147604 5 C s 333 4.750826 13 H s
Vector 61 Occ=0.000000D+00 E= 1.077327D-01
MO Center= -4.4D-01, 1.4D-01, 3.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.105864 3 C s 101 8.792811 4 C s
130 -7.507605 5 C s 132 -6.540166 5 C py
159 -4.911277 6 C s 43 -4.856894 2 C s
45 -4.582601 2 C py 74 -4.365662 3 C py
333 4.247746 13 H s 103 -4.028399 4 C py
Vector 62 Occ=0.000000D+00 E= 1.139435D-01
MO Center= -1.7D-02, 4.9D-01, 3.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.729706 3 C s 101 4.531053 4 C s
130 -4.002362 5 C s 45 -3.724955 2 C py
43 -3.572027 2 C s 133 -3.359697 5 C pz
132 -2.723815 5 C py 217 -2.386142 8 N s
102 2.264420 4 C px 161 -2.131619 6 C py
Vector 63 Occ=0.000000D+00 E= 1.158588D-01
MO Center= -3.5D-01, 4.2D-01, 7.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.399486 2 C s 101 -3.895019 4 C s
162 3.175844 6 C pz 73 3.115186 3 C px
75 2.641673 3 C pz 102 2.525225 4 C px
104 -2.288902 4 C pz 45 2.208644 2 C py
130 -2.047011 5 C s 46 -1.998828 2 C pz
Vector 64 Occ=0.000000D+00 E= 1.219543D-01
MO Center= -1.2D+00, 5.9D-01, 1.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -22.109641 4 C s 43 20.725566 2 C s
72 -15.626319 3 C s 45 13.159307 2 C py
73 10.215137 3 C px 103 9.695972 4 C py
130 8.674284 5 C s 188 8.600602 7 C s
190 -7.879294 7 C py 343 -6.852345 14 H s
Vector 65 Occ=0.000000D+00 E= 1.246376D-01
MO Center= -8.0D-01, 4.1D-01, 3.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.570826 2 C s 101 -19.259808 4 C s
73 10.348195 3 C px 74 9.078092 3 C py
103 -8.052155 4 C py 45 7.547836 2 C py
353 -7.006301 15 H s 217 6.955372 8 N s
190 -6.772626 7 C py 343 6.353384 14 H s
Vector 66 Occ=0.000000D+00 E= 1.323533D-01
MO Center= 5.9D-02, 6.5D-01, -5.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.641067 3 C s 101 18.236016 4 C s
130 -13.226891 5 C s 132 -11.965853 5 C py
43 -11.893460 2 C s 159 -9.167143 6 C s
74 -6.882618 3 C py 102 6.355023 4 C px
188 -5.982806 7 C s 246 -4.345882 9 O s
Vector 67 Occ=0.000000D+00 E= 1.444230D-01
MO Center= 2.4D-01, 1.7D-01, 2.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.918456 3 C s 102 16.359677 4 C px
130 -15.330114 5 C s 132 -13.943141 5 C py
131 -7.849786 5 C px 101 7.373368 4 C s
343 -7.221938 14 H s 159 -6.720342 6 C s
275 -5.384539 10 O s 190 -5.203886 7 C py
Vector 68 Occ=0.000000D+00 E= 1.469415D-01
MO Center= 1.4D-01, 4.2D-01, 6.7D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.923435 3 C s 101 8.300117 4 C s
132 -7.821652 5 C py 162 -7.115185 6 C pz
130 -6.945646 5 C s 246 5.768158 9 O s
159 -5.632717 6 C s 43 -5.565586 2 C s
131 5.279323 5 C px 275 -5.206692 10 O s
Vector 69 Occ=0.000000D+00 E= 1.593735D-01
MO Center= -2.0D-01, 1.8D-01, 6.4D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.381121 3 C s 130 -15.858564 5 C s
132 -12.683824 5 C py 102 12.115990 4 C px
159 -8.922272 6 C s 75 -5.745656 3 C pz
46 5.630094 2 C pz 133 -5.466756 5 C pz
73 5.409432 3 C px 191 -5.357997 7 C pz
Vector 70 Occ=0.000000D+00 E= 1.682679D-01
MO Center= -7.7D-01, 6.9D-01, -7.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.867824 3 C s 44 9.190628 2 C px
130 -9.217480 5 C s 102 7.366495 4 C px
333 -7.283083 13 H s 132 -6.316156 5 C py
217 6.268915 8 N s 74 6.001773 3 C py
159 -4.914775 6 C s 73 -4.211334 3 C px
Vector 71 Occ=0.000000D+00 E= 1.697638D-01
MO Center= -1.9D-01, 2.4D-01, 3.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 50.711117 3 C s 130 -37.426761 5 C s
102 27.878931 4 C px 132 -25.374295 5 C py
159 -20.049096 6 C s 73 15.783865 3 C px
103 -12.640930 4 C py 160 -10.610365 6 C px
217 10.644193 8 N s 43 10.234096 2 C s
Vector 72 Occ=0.000000D+00 E= 1.740870D-01
MO Center= 3.2D-02, -1.8D-01, 2.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.314947 2 C s 72 18.837068 3 C s
217 -17.752684 8 N s 73 16.813411 3 C px
130 -15.111525 5 C s 101 -14.365466 4 C s
102 12.623754 4 C px 161 -9.745038 6 C py
103 -8.368599 4 C py 45 6.807798 2 C py
Vector 73 Occ=0.000000D+00 E= 1.823183D-01
MO Center= -8.1D-01, 7.0D-01, 3.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.584663 3 C s 130 -24.650279 5 C s
101 24.048521 4 C s 132 -18.251330 5 C py
159 -16.766691 6 C s 43 -14.929386 2 C s
188 -12.278144 7 C s 217 11.834951 8 N s
44 -10.942532 2 C px 45 -10.282432 2 C py
Vector 74 Occ=0.000000D+00 E= 1.870467D-01
MO Center= -3.7D-01, 3.4D-01, 7.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 63.592774 4 C s 43 -54.095499 2 C s
73 -28.808356 3 C px 45 -25.624870 2 C py
102 -16.961916 4 C px 74 -16.103770 3 C py
72 12.916446 3 C s 161 -9.748884 6 C py
188 -9.435911 7 C s 217 -7.322941 8 N s
Vector 75 Occ=0.000000D+00 E= 1.893303D-01
MO Center= 1.6D-01, 5.3D-01, -7.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.333279 3 C s 130 -13.181263 5 C s
101 11.265357 4 C s 131 10.725715 5 C px
159 -10.686095 6 C s 160 -8.683793 6 C px
132 -8.434675 5 C py 103 -8.171541 4 C py
43 -7.448142 2 C s 45 -7.080814 2 C py
Vector 76 Occ=0.000000D+00 E= 2.002338D-01
MO Center= 2.4D-01, -1.1D-01, -3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.405516 2 C s 102 11.980430 4 C px
101 -10.832784 4 C s 72 10.679985 3 C s
217 -10.207894 8 N s 73 9.530672 3 C px
130 -8.410391 5 C s 74 5.727367 3 C py
161 -5.249459 6 C py 275 3.669694 10 O s
Vector 77 Occ=0.000000D+00 E= 2.086756D-01
MO Center= 5.6D-01, -1.1D+00, 3.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.536313 8 N s 132 4.160537 5 C py
101 4.003468 4 C s 246 -3.970357 9 O s
160 -3.913166 6 C px 43 -3.853909 2 C s
189 3.588069 7 C px 72 -3.465588 3 C s
218 3.393090 8 N px 131 3.191378 5 C px
Vector 78 Occ=0.000000D+00 E= 2.131725D-01
MO Center= -1.1D-02, 6.8D-01, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.693508 4 C s 72 17.142328 3 C s
43 -12.709793 2 C s 217 -11.740015 8 N s
130 -11.060140 5 C s 132 -8.802188 5 C py
45 -7.749583 2 C py 159 -6.540039 6 C s
74 -6.324714 3 C py 188 -6.241550 7 C s
Vector 79 Occ=0.000000D+00 E= 2.195977D-01
MO Center= -6.2D-02, 8.7D-01, 3.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 43.703085 3 C s 130 -32.395596 5 C s
102 26.951392 4 C px 43 20.679070 2 C s
132 -16.930852 5 C py 73 15.634295 3 C px
103 -15.464150 4 C py 74 13.710042 3 C py
159 -13.449825 6 C s 101 -11.824532 4 C s
Vector 80 Occ=0.000000D+00 E= 2.338798D-01
MO Center= -8.4D-01, 1.9D-01, 3.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.836317 4 C s 43 -14.988373 2 C s
72 11.436729 3 C s 132 -9.838261 5 C py
189 8.961043 7 C px 73 -8.695274 3 C px
44 -6.968746 2 C px 160 -6.563158 6 C px
161 6.233244 6 C py 45 -5.803379 2 C py
Vector 81 Occ=0.000000D+00 E= 2.405653D-01
MO Center= -9.6D-01, 3.1D-01, -1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 14.601318 4 C px 43 13.629093 2 C s
72 12.874593 3 C s 73 11.668275 3 C px
130 -11.534319 5 C s 132 -9.303202 5 C py
101 -7.403087 4 C s 343 -5.723970 14 H s
45 4.843853 2 C py 217 -4.152258 8 N s
Vector 82 Occ=0.000000D+00 E= 2.501469D-01
MO Center= -7.1D-02, -6.1D-02, 2.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 15.688135 4 C px 72 13.992211 3 C s
130 -12.650113 5 C s 43 12.510769 2 C s
73 10.837760 3 C px 132 -10.219035 5 C py
160 9.065226 6 C px 218 -8.470770 8 N px
44 8.239267 2 C px 246 7.645286 9 O s
Vector 83 Occ=0.000000D+00 E= 2.531724D-01
MO Center= -8.2D-01, 1.6D-01, 2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 38.848622 3 C s 43 37.971795 2 C s
102 28.797054 4 C px 130 -28.677332 5 C s
101 -27.986139 4 C s 73 27.591324 3 C px
132 -18.964388 5 C py 103 -16.746157 4 C py
74 14.787271 3 C py 190 -13.640403 7 C py
Vector 84 Occ=0.000000D+00 E= 2.562605D-01
MO Center= -1.2D-01, 7.5D-01, -9.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.905394 2 C s 101 -26.653414 4 C s
73 22.970343 3 C px 102 20.296701 4 C px
130 -15.831075 5 C s 72 13.281118 3 C s
45 10.865593 2 C py 74 5.999529 3 C py
126 5.815540 5 C s 103 -5.595645 4 C py
Vector 85 Occ=0.000000D+00 E= 2.646426D-01
MO Center= -4.8D-01, 5.0D-01, -5.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 59.403985 3 C s 130 -39.382720 5 C s
132 -31.254990 5 C py 101 28.812216 4 C s
102 24.149688 4 C px 159 -22.515144 6 C s
188 -14.038408 7 C s 45 -13.905646 2 C py
160 -11.505676 6 C px 189 10.917699 7 C px
Vector 86 Occ=0.000000D+00 E= 2.717012D-01
MO Center= 1.1D+00, 5.4D-01, -3.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.545468 4 C s 133 6.421449 5 C pz
72 6.150899 3 C s 162 -5.322329 6 C pz
132 -5.175304 5 C py 43 -4.859632 2 C s
46 -3.953063 2 C pz 191 3.674522 7 C pz
104 -3.617698 4 C pz 130 -3.486501 5 C s
Vector 87 Occ=0.000000D+00 E= 2.788054D-01
MO Center= 1.0D+00, -6.4D-01, 2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.001664 2 C s 101 -25.769638 4 C s
102 22.063871 4 C px 72 21.653421 3 C s
130 -19.830261 5 C s 73 18.710302 3 C px
74 10.940078 3 C py 217 10.942471 8 N s
103 -8.977519 4 C py 132 -8.410002 5 C py
Vector 88 Occ=0.000000D+00 E= 2.891723D-01
MO Center= 4.5D-01, -7.3D-01, -1.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.875249 4 C s 43 -12.119443 2 C s
72 11.619503 3 C s 74 -9.982173 3 C py
130 -9.995287 5 C s 159 -8.805313 6 C s
217 7.185398 8 N s 162 6.605483 6 C pz
219 6.350616 8 N py 246 -5.754742 9 O s
Vector 89 Occ=0.000000D+00 E= 2.956162D-01
MO Center= 2.8D-01, 5.0D-01, -6.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 11.465348 4 C py 343 -8.509283 14 H s
102 8.285300 4 C px 161 6.740165 6 C py
132 -6.413741 5 C py 162 5.376427 6 C pz
97 4.638913 4 C s 131 -4.543128 5 C px
44 4.333421 2 C px 220 -4.038889 8 N pz
Vector 90 Occ=0.000000D+00 E= 2.990145D-01
MO Center= -6.9D-01, 3.4D-01, 3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.793124 4 C s 43 -25.283989 2 C s
72 23.734931 3 C s 45 -16.962044 2 C py
130 -16.274883 5 C s 159 -12.137278 6 C s
188 -11.694488 7 C s 132 -11.497929 5 C py
103 -8.227889 4 C py 189 7.137975 7 C px
Vector 91 Occ=0.000000D+00 E= 3.008408D-01
MO Center= -1.5D-01, -1.7D-01, -9.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 11.128883 7 C py 45 -9.261216 2 C py
43 -8.120251 2 C s 74 7.623979 3 C py
103 -7.353923 4 C py 73 -7.102471 3 C px
161 -6.855813 6 C py 101 6.172450 4 C s
333 -6.103805 13 H s 132 5.924663 5 C py
Vector 92 Occ=0.000000D+00 E= 3.082122D-01
MO Center= 6.2D-01, -4.3D-01, -3.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.568563 2 C s 101 -20.539151 4 C s
73 14.166300 3 C px 102 12.114119 4 C px
45 8.900658 2 C py 72 8.820773 3 C s
74 7.550582 3 C py 103 -7.341553 4 C py
130 -6.989984 5 C s 190 -6.799690 7 C py
Vector 93 Occ=0.000000D+00 E= 3.156880D-01
MO Center= 3.3D-01, -3.9D-01, -2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 34.399600 3 C s 101 24.860647 4 C s
130 -24.841322 5 C s 132 -18.834350 5 C py
159 -17.202648 6 C s 160 -14.646603 6 C px
43 -12.838474 2 C s 74 -11.230902 3 C py
189 11.210176 7 C px 44 -10.439122 2 C px
Vector 94 Occ=0.000000D+00 E= 3.212079D-01
MO Center= -2.4D-01, -5.1D-02, 7.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.674680 2 C s 101 -11.949298 4 C s
73 9.642340 3 C px 130 -7.471144 5 C s
45 7.213186 2 C py 14 -6.549743 1 O s
102 5.877322 4 C px 131 5.863803 5 C px
189 4.961909 7 C px 353 4.674382 15 H s
Vector 95 Occ=0.000000D+00 E= 3.285415D-01
MO Center= 1.2D+00, -5.5D-01, -5.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.708279 3 C s 132 -20.217521 5 C py
130 -18.898515 5 C s 102 13.943228 4 C px
159 -11.988074 6 C s 161 10.653657 6 C py
73 10.310261 3 C px 131 7.376231 5 C px
190 -6.796377 7 C py 304 -6.385720 11 O s
Vector 96 Occ=0.000000D+00 E= 3.307930D-01
MO Center= -1.2D+00, -3.9D-01, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.541482 1 O s 72 -5.166577 3 C s
73 -5.061366 3 C px 43 -4.995001 2 C s
219 -4.463153 8 N py 44 3.911095 2 C px
304 3.833912 11 O s 155 3.402500 6 C s
353 3.063422 15 H s 218 2.803926 8 N px
Vector 97 Occ=0.000000D+00 E= 3.478316D-01
MO Center= 2.5D-01, -4.1D-01, 4.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -35.486092 4 C s 43 33.951737 2 C s
160 14.235064 6 C px 189 -14.000150 7 C px
45 13.821123 2 C py 102 13.734111 4 C px
73 13.544229 3 C px 131 -12.807913 5 C px
74 8.440271 3 C py 14 -8.246899 1 O s
Vector 98 Occ=0.000000D+00 E= 3.505770D-01
MO Center= 1.7D-01, -7.7D-01, 2.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 38.195767 3 C s 101 28.858617 4 C s
130 -24.770776 5 C s 132 -18.245599 5 C py
43 -17.276852 2 C s 159 -16.042497 6 C s
45 -13.026911 2 C py 188 -10.481027 7 C s
103 -9.940051 4 C py 102 9.472122 4 C px
Vector 99 Occ=0.000000D+00 E= 3.597935D-01
MO Center= 1.2D-01, -4.4D-01, 7.3D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 38.923678 3 C s 130 -27.504883 5 C s
132 -21.795663 5 C py 102 18.941221 4 C px
159 -14.077367 6 C s 101 11.481276 4 C s
189 9.984513 7 C px 160 -8.821001 6 C px
73 8.286793 3 C px 188 -7.822063 7 C s
Vector 100 Occ=0.000000D+00 E= 3.637707D-01
MO Center= 7.5D-01, -9.6D-01, -2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 24.625867 3 C s 130 -17.080200 5 C s
102 13.475401 4 C px 132 -12.533037 5 C py
217 -9.072922 8 N s 73 8.719594 3 C px
159 -8.048728 6 C s 189 6.384089 7 C px
43 5.201518 2 C s 103 -4.966792 4 C py
Vector 101 Occ=0.000000D+00 E= 3.858631D-01
MO Center= 7.0D-01, -6.3D-01, -9.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 25.361450 8 N s 160 -12.428745 6 C px
275 -12.376885 10 O s 161 11.611440 6 C py
131 11.396703 5 C px 101 10.573771 4 C s
304 -10.211810 11 O s 44 -9.653531 2 C px
43 -9.603492 2 C s 189 8.892166 7 C px
Vector 102 Occ=0.000000D+00 E= 3.892105D-01
MO Center= -7.7D-01, 5.8D-01, 1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.635362 3 C s 43 27.780336 2 C s
130 -26.151128 5 C s 73 24.185846 3 C px
102 21.578677 4 C px 101 -20.922358 4 C s
132 -15.339927 5 C py 103 -13.919275 4 C py
44 -11.621073 2 C px 159 -10.902140 6 C s
Vector 103 Occ=0.000000D+00 E= 4.113329D-01
MO Center= -1.8D-01, 1.2D+00, 8.5D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.243460 4 C s 72 17.406536 3 C s
217 16.093219 8 N s 43 -13.142200 2 C s
130 -10.537173 5 C s 132 -9.964674 5 C py
275 -8.590946 10 O s 159 -7.987812 6 C s
45 -7.465329 2 C py 161 6.547843 6 C py
Vector 104 Occ=0.000000D+00 E= 4.287361D-01
MO Center= -2.1D-02, 2.3D-01, -7.8D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 28.491904 8 N s 161 14.358815 6 C py
246 -11.592431 9 O s 160 -11.240287 6 C px
159 -7.397493 6 C s 184 -6.750232 7 C s
132 -6.711595 5 C py 130 -6.648579 5 C s
275 -6.595990 10 O s 155 -5.767609 6 C s
Vector 105 Occ=0.000000D+00 E= 4.362436D-01
MO Center= -8.7D-01, 1.0D+00, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.890646 3 C s 43 -9.543264 2 C s
101 9.102794 4 C s 45 -7.717918 2 C py
73 -7.587978 3 C px 44 7.468442 2 C px
68 -7.335045 3 C s 130 -7.087415 5 C s
14 7.040077 1 O s 103 -6.855638 4 C py
Vector 106 Occ=0.000000D+00 E= 4.415113D-01
MO Center= -3.4D-01, 1.1D+00, 8.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.422215 8 N s 101 6.116799 4 C s
160 -6.062100 6 C px 246 -5.966231 9 O s
161 5.380957 6 C py 44 -4.888577 2 C px
190 -4.722446 7 C py 218 4.445508 8 N px
189 4.185426 7 C px 72 4.150754 3 C s
Vector 107 Occ=0.000000D+00 E= 4.486589D-01
MO Center= -3.3D-01, 7.9D-01, 1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 8.599698 11 O s 101 8.532694 4 C s
246 7.757430 9 O s 184 7.521287 7 C s
43 -7.039690 2 C s 74 -6.852430 3 C py
97 -6.391465 4 C s 275 -6.271112 10 O s
188 -6.041285 7 C s 130 -5.962342 5 C s
Vector 108 Occ=0.000000D+00 E= 4.662605D-01
MO Center= 4.9D-01, 4.8D-01, -3.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.712910 4 C s 72 13.525217 3 C s
43 -13.053592 2 C s 217 8.398519 8 N s
246 -8.291208 9 O s 130 -8.131161 5 C s
132 -7.718326 5 C py 45 -7.180658 2 C py
159 -6.382538 6 C s 97 -4.935769 4 C s
Vector 109 Occ=0.000000D+00 E= 4.682056D-01
MO Center= 5.1D-01, -1.5D+00, -2.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -21.561108 10 O s 246 19.878376 9 O s
72 17.581386 3 C s 218 -12.543595 8 N px
220 12.263776 8 N pz 132 -10.560421 5 C py
130 -8.431966 5 C s 219 -7.628262 8 N py
101 6.705226 4 C s 102 6.683904 4 C px
Vector 110 Occ=0.000000D+00 E= 4.711578D-01
MO Center= -4.4D-01, 1.2D+00, 4.4D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 5.411092 9 O s 275 -4.602556 10 O s
218 -4.293399 8 N px 189 -3.251502 7 C px
220 3.266715 8 N pz 162 -3.104289 6 C pz
160 2.994433 6 C px 44 2.445997 2 C px
219 -2.027147 8 N py 155 1.880828 6 C s
Vector 111 Occ=0.000000D+00 E= 4.908778D-01
MO Center= -1.2D+00, 8.2D-01, 2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.846034 3 C s 130 -22.581792 5 C s
102 17.269246 4 C px 132 -16.198439 5 C py
73 11.539104 3 C px 159 -11.027255 6 C s
14 -7.238275 1 O s 44 -6.982953 2 C px
39 6.247882 2 C s 188 -6.091368 7 C s
Vector 112 Occ=0.000000D+00 E= 5.004862D-01
MO Center= -4.0D-01, 2.2D-01, -1.1D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.263818 4 C s 72 11.665829 3 C s
43 -8.666808 2 C s 130 -7.669025 5 C s
155 -7.197269 6 C s 132 -6.817169 5 C py
159 -5.016209 6 C s 45 -4.516617 2 C py
188 -4.213521 7 C s 189 3.914231 7 C px
Vector 113 Occ=0.000000D+00 E= 5.048846D-01
MO Center= 1.8D-02, 9.8D-01, 5.8D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.586315 4 C s 72 12.739498 3 C s
43 -10.909578 2 C s 217 8.509260 8 N s
132 -8.398562 5 C py 155 -8.249095 6 C s
130 -7.988129 5 C s 159 -7.415165 6 C s
188 -5.802202 7 C s 161 5.531371 6 C py
Vector 114 Occ=0.000000D+00 E= 5.164345D-01
MO Center= -3.5D-01, 8.9D-01, 1.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.623672 2 C s 101 -9.803827 4 C s
39 7.105514 2 C s 126 -5.746537 5 C s
102 5.609668 4 C px 73 5.398058 3 C px
74 5.251500 3 C py 68 -4.854047 3 C s
72 4.708819 3 C s 45 4.585596 2 C py
Vector 115 Occ=0.000000D+00 E= 5.209892D-01
MO Center= 5.0D-01, 1.0D+00, 4.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -30.051867 4 C s 43 28.921050 2 C s
73 13.508968 3 C px 45 12.426261 2 C py
74 11.194657 3 C py 102 10.478189 4 C px
126 -8.276632 5 C s 155 7.031260 6 C s
188 6.843742 7 C s 39 6.327183 2 C s
Vector 116 Occ=0.000000D+00 E= 5.269701D-01
MO Center= -1.4D+00, 7.3D-01, 1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.507076 3 C s 130 -25.543327 5 C s
102 21.376583 4 C px 132 -17.064815 5 C py
73 16.655537 3 C px 43 16.386452 2 C s
159 -11.580869 6 C s 101 -10.073345 4 C s
103 -9.132953 4 C py 126 -8.787475 5 C s
Vector 117 Occ=0.000000D+00 E= 5.451665D-01
MO Center= -6.7D-01, 7.4D-01, 9.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.043843 3 C s 130 -25.112341 5 C s
102 16.781873 4 C px 73 15.371213 3 C px
132 -14.995389 5 C py 159 -12.819519 6 C s
43 11.543304 2 C s 103 -9.188504 4 C py
68 -7.882501 3 C s 126 7.915123 5 C s
Vector 118 Occ=0.000000D+00 E= 5.514822D-01
MO Center= -8.1D-01, 1.1D+00, 1.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 7.516596 4 C px 43 6.724230 2 C s
39 -5.024909 2 C s 161 4.980113 6 C py
101 -4.773241 4 C s 132 -4.769652 5 C py
72 3.801964 3 C s 343 -3.554801 14 H s
103 3.488898 4 C py 130 -3.410803 5 C s
Vector 119 Occ=0.000000D+00 E= 5.585253D-01
MO Center= -3.3D-02, 1.2D+00, -2.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 13.177873 4 C px 43 11.617944 2 C s
72 8.212628 3 C s 132 -8.241655 5 C py
101 -7.935338 4 C s 130 -7.059804 5 C s
161 6.551045 6 C py 217 6.307617 8 N s
39 -6.256929 2 C s 73 5.733455 3 C px
Vector 120 Occ=0.000000D+00 E= 5.710008D-01
MO Center= -4.6D-01, 1.2D+00, 2.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.673704 8 N s 43 5.600870 2 C s
101 -4.867021 4 C s 155 -4.030793 6 C s
97 3.891086 4 C s 161 3.801335 6 C py
102 3.724019 4 C px 45 3.173594 2 C py
73 2.902094 3 C px 104 -2.660440 4 C pz
Vector 121 Occ=0.000000D+00 E= 5.855697D-01
MO Center= -2.0D-01, 3.2D-01, 1.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.468477 8 N s 39 -6.603701 2 C s
68 6.623862 3 C s 161 5.880865 6 C py
246 -5.166342 9 O s 101 -3.580024 4 C s
74 2.900297 3 C py 160 -2.788241 6 C px
213 -2.702475 8 N s 102 2.623608 4 C px
Vector 122 Occ=0.000000D+00 E= 5.948476D-01
MO Center= -1.2D-01, 1.3D+00, 2.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.129261 4 C s 43 -15.904809 2 C s
74 -10.798358 3 C py 103 9.208092 4 C py
73 -8.316853 3 C px 68 -7.453220 3 C s
97 7.402503 4 C s 132 -7.344082 5 C py
126 -7.163132 5 C s 342 -6.081295 14 H s
Vector 123 Occ=0.000000D+00 E= 5.979152D-01
MO Center= -4.6D-01, 8.2D-01, -1.2D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.151231 2 C s 101 -9.722763 4 C s
73 8.992197 3 C px 68 -6.744907 3 C s
45 6.682947 2 C py 190 -6.558577 7 C py
184 4.872160 7 C s 189 -3.821049 7 C px
332 3.812387 13 H s 353 -3.688395 15 H s
Vector 124 Occ=0.000000D+00 E= 6.102223D-01
MO Center= -6.1D-01, 9.9D-01, 2.5D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.017961 2 C s 101 -22.522826 4 C s
73 13.612661 3 C px 45 12.215931 2 C py
97 12.209551 4 C s 102 9.655246 4 C px
184 8.626550 7 C s 68 -7.679759 3 C s
189 -7.067515 7 C px 190 -5.483768 7 C py
Vector 125 Occ=0.000000D+00 E= 6.211919D-01
MO Center= -4.1D-01, 1.0D+00, 2.7D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.292964 3 C s 102 14.436914 4 C px
43 14.215685 2 C s 97 12.748054 4 C s
130 -11.947715 5 C s 101 -10.859921 4 C s
74 8.795513 3 C py 132 -8.077859 5 C py
217 -7.180913 8 N s 39 -7.035162 2 C s
Vector 126 Occ=0.000000D+00 E= 6.261915D-01
MO Center= -3.1D-01, 1.2D+00, -1.6D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 15.472138 5 C s 39 13.067590 2 C s
155 -10.100141 6 C s 217 10.078807 8 N s
72 8.583020 3 C s 43 8.519797 2 C s
68 -7.536739 3 C s 102 7.145340 4 C px
101 -6.822717 4 C s 130 -6.365196 5 C s
Vector 127 Occ=0.000000D+00 E= 6.296947D-01
MO Center= -8.2D-01, 6.1D-01, 9.4D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.366596 3 C s 126 5.885852 5 C s
275 -4.851990 10 O s 39 3.980825 2 C s
246 3.986746 9 O s 130 -3.790555 5 C s
218 -3.739048 8 N px 155 -3.604600 6 C s
68 -3.443654 3 C s 103 -3.357360 4 C py
Vector 128 Occ=0.000000D+00 E= 6.449651D-01
MO Center= -3.4D-01, 6.2D-01, 8.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.905111 2 C s 39 10.664060 2 C s
101 -9.665835 4 C s 45 8.388354 2 C py
103 7.476267 4 C py 190 -6.993965 7 C py
72 -6.505455 3 C s 161 6.357406 6 C py
102 5.917551 4 C px 130 5.637642 5 C s
Vector 129 Occ=0.000000D+00 E= 6.460570D-01
MO Center= -6.5D-01, 3.1D-01, -1.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.913334 6 C s 184 5.691321 7 C s
68 -4.997821 3 C s 97 -4.521785 4 C s
126 4.472540 5 C s 213 -4.379447 8 N s
101 -4.201393 4 C s 43 4.092176 2 C s
128 4.018566 5 C py 217 -3.718299 8 N s
Vector 130 Occ=0.000000D+00 E= 6.718452D-01
MO Center= -5.5D-01, 1.1D-01, 9.7D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -7.817790 8 N s 155 7.750988 6 C s
72 -6.101654 3 C s 39 -5.506047 2 C s
132 4.480953 5 C py 130 4.259468 5 C s
161 -4.129458 6 C py 275 4.066446 10 O s
102 -3.956239 4 C px 97 -3.505902 4 C s
Vector 131 Occ=0.000000D+00 E= 6.888390D-01
MO Center= 1.2D+00, 1.1D-01, -5.0D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.530656 8 N s 101 5.481169 4 C s
126 4.817982 5 C s 97 -4.408951 4 C s
184 -4.123860 7 C s 217 -3.490308 8 N s
43 -3.205722 2 C s 72 3.205463 3 C s
161 -2.570681 6 C py 156 -2.199516 6 C px
Vector 132 Occ=0.000000D+00 E= 6.957289D-01
MO Center= 2.9D-01, 4.9D-01, 5.6D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.024147 3 C s 126 -13.040179 5 C s
68 -11.497678 3 C s 43 11.328201 2 C s
130 -10.834351 5 C s 97 10.564828 4 C s
102 9.695515 4 C px 132 -8.892634 5 C py
101 -8.134653 4 C s 73 8.087323 3 C px
Vector 133 Occ=0.000000D+00 E= 7.098507D-01
MO Center= -4.7D-01, 6.7D-01, 3.3D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -10.246583 4 C s 39 9.620235 2 C s
43 8.134491 2 C s 184 -7.687264 7 C s
97 7.084653 4 C s 155 6.797507 6 C s
72 -6.135497 3 C s 126 -5.968926 5 C s
213 -5.799153 8 N s 130 4.911389 5 C s
Vector 134 Occ=0.000000D+00 E= 7.195963D-01
MO Center= -3.2D-01, -3.1D-01, -1.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.848908 6 C s 184 -11.521413 7 C s
39 9.716887 2 C s 213 5.792185 8 N s
101 4.908775 4 C s 217 -4.563648 8 N s
68 -4.389961 3 C s 130 4.175000 5 C s
73 -3.821955 3 C px 185 -3.801255 7 C px
Vector 135 Occ=0.000000D+00 E= 7.360081D-01
MO Center= -5.7D-01, 5.8D-01, 2.9D-03, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.960828 4 C s 43 -2.377426 2 C s
73 -1.548870 3 C px 246 1.390821 9 O s
187 1.352780 7 C pz 158 -1.336024 6 C pz
45 -1.287274 2 C py 275 -1.280940 10 O s
220 1.154643 8 N pz 39 1.067236 2 C s
Vector 136 Occ=0.000000D+00 E= 7.498266D-01
MO Center= -1.1D+00, 8.4D-01, 3.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.903055 4 C s 184 -7.588121 7 C s
43 -7.137746 2 C s 155 6.419189 6 C s
39 5.484387 2 C s 73 -3.711496 3 C px
45 -3.467980 2 C py 102 -3.287081 4 C px
185 -3.025198 7 C px 74 -2.905138 3 C py
Vector 137 Occ=0.000000D+00 E= 7.681189D-01
MO Center= -5.5D-02, 2.4D-01, 3.6D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.381683 7 C s 39 7.010052 2 C s
155 4.761766 6 C s 213 -4.565860 8 N s
101 3.578165 4 C s 156 -3.532746 6 C px
43 -3.305267 2 C s 128 -3.074928 5 C py
126 -3.054313 5 C s 97 2.833610 4 C s
Vector 138 Occ=0.000000D+00 E= 7.796917D-01
MO Center= -6.4D-01, 1.4D+00, 1.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.827589 2 C py 128 -9.170162 5 C py
69 8.695409 3 C px 184 8.234629 7 C s
98 7.294782 4 C px 68 -6.480512 3 C s
70 6.319639 3 C py 185 -6.329445 7 C px
99 -6.073919 4 C py 43 -6.005906 2 C s
Vector 139 Occ=0.000000D+00 E= 7.919933D-01
MO Center= 1.5D-01, 5.2D-01, -4.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.074403 7 C s 41 7.020070 2 C py
126 6.365813 5 C s 157 -6.167769 6 C py
72 -5.857891 3 C s 155 -5.020653 6 C s
132 4.405639 5 C py 213 -4.209089 8 N s
39 -4.167510 2 C s 217 4.078337 8 N s
Vector 140 Occ=0.000000D+00 E= 8.043915D-01
MO Center= 2.1D-01, 1.7D-01, 2.2D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.607231 3 C s 130 -8.338786 5 C s
68 -6.793713 3 C s 102 6.326344 4 C px
132 -5.996533 5 C py 155 4.670811 6 C s
101 4.442666 4 C s 159 -4.269613 6 C s
40 4.031786 2 C px 14 4.000736 1 O s
Vector 141 Occ=0.000000D+00 E= 8.101479D-01
MO Center= -1.9D-01, -3.9D-02, -9.5D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.445681 3 C s 213 -7.610010 8 N s
126 6.837056 5 C s 130 -5.862252 5 C s
41 4.971919 2 C py 102 4.943468 4 C px
68 -4.897172 3 C s 184 4.641997 7 C s
155 4.549774 6 C s 132 -4.364527 5 C py
Vector 142 Occ=0.000000D+00 E= 8.250880D-01
MO Center= 4.9D-01, -5.7D-01, -2.2D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.262250 3 C s 102 7.076348 4 C px
132 -7.014533 5 C py 126 -6.720975 5 C s
217 -6.500690 8 N s 157 5.913105 6 C py
155 4.942477 6 C s 213 4.884866 8 N s
128 4.804111 5 C py 130 -4.617048 5 C s
Vector 143 Occ=0.000000D+00 E= 8.546888D-01
MO Center= -1.5D-02, 2.2D-01, -1.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.418261 7 C s 156 12.061167 6 C px
128 9.088870 5 C py 97 -7.827810 4 C s
72 -7.643487 3 C s 185 6.700334 7 C px
213 -6.208279 8 N s 101 -5.099613 4 C s
132 5.107494 5 C py 40 -4.844094 2 C px
Vector 144 Occ=0.000000D+00 E= 8.723246D-01
MO Center= -1.8D-01, 4.6D-01, 8.7D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.047803 3 C s 130 -11.596240 5 C s
132 -8.989718 5 C py 159 -6.583580 6 C s
102 6.414434 4 C px 126 5.142906 5 C s
127 -5.002408 5 C px 157 -5.001760 6 C py
101 4.827213 4 C s 160 -4.821743 6 C px
Vector 145 Occ=0.000000D+00 E= 8.776051D-01
MO Center= -2.6D-02, -4.8D-01, 2.4D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.181826 8 N s 189 -5.864762 7 C px
184 -5.805116 7 C s 275 -5.827575 10 O s
73 -5.042003 3 C px 43 -4.843365 2 C s
44 4.545732 2 C px 155 4.062495 6 C s
160 4.079802 6 C px 101 4.003178 4 C s
Vector 146 Occ=0.000000D+00 E= 9.078727D-01
MO Center= -1.1D-01, 3.5D-01, 1.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.750583 7 C s 156 8.161587 6 C px
304 7.817372 11 O s 72 7.706617 3 C s
130 -7.653854 5 C s 97 -7.583038 4 C s
43 6.906697 2 C s 102 6.867944 4 C px
127 -6.412510 5 C px 73 6.320352 3 C px
Vector 147 Occ=0.000000D+00 E= 9.149514D-01
MO Center= -2.3D-01, 5.4D-01, 4.2D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.102877 3 C s 101 16.904662 4 C s
43 -12.827583 2 C s 130 -11.852098 5 C s
132 -8.754800 5 C py 40 8.489481 2 C px
159 -8.466309 6 C s 14 7.897871 1 O s
45 -7.551480 2 C py 188 -6.482866 7 C s
Vector 148 Occ=0.000000D+00 E= 9.301395D-01
MO Center= 1.2D-01, -7.2D-02, 1.5D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.377543 3 C s 155 -6.940268 6 C s
128 -6.349598 5 C py 97 6.127131 4 C s
130 -5.235410 5 C s 68 -5.127377 3 C s
132 -4.960932 5 C py 102 4.259876 4 C px
41 3.609067 2 C py 214 -3.353041 8 N px
Vector 149 Occ=0.000000D+00 E= 9.433949D-01
MO Center= -7.4D-01, 7.2D-01, 7.4D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.570405 2 C s 101 -9.298241 4 C s
45 5.391509 2 C py 73 5.294185 3 C px
213 4.902270 8 N s 184 4.873904 7 C s
14 -4.132974 1 O s 157 3.764256 6 C py
40 -3.566103 2 C px 102 3.083784 4 C px
Vector 150 Occ=0.000000D+00 E= 9.718196D-01
MO Center= -1.2D-01, 6.1D-01, 9.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 5.959241 6 C py 213 5.498582 8 N s
68 4.585563 3 C s 43 3.992733 2 C s
97 -4.001465 4 C s 101 -3.763752 4 C s
304 -3.172553 11 O s 70 -3.155145 3 C py
128 2.945157 5 C py 186 -2.773183 7 C py
Vector 151 Occ=0.000000D+00 E= 1.001040D+00
MO Center= -5.5D-02, 1.6D-02, -1.1D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.323614 3 C s 126 8.138121 5 C s
155 -7.347316 6 C s 157 -6.735240 6 C py
130 -6.441986 5 C s 68 6.374669 3 C s
97 -5.882389 4 C s 39 -4.804004 2 C s
132 -4.401530 5 C py 304 4.386203 11 O s
Vector 152 Occ=0.000000D+00 E= 1.017740D+00
MO Center= 8.8D-01, 3.0D-01, -3.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.257281 6 C s 128 7.298022 5 C py
157 6.448054 6 C py 101 6.012609 4 C s
304 -5.583500 11 O s 131 5.284090 5 C px
97 -4.805510 4 C s 126 -4.806931 5 C s
43 -4.574939 2 C s 156 4.319207 6 C px
Vector 153 Occ=0.000000D+00 E= 1.021420D+00
MO Center= 3.8D-01, -9.6D-01, -4.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.850026 3 C s 155 -9.729152 6 C s
130 -8.945239 5 C s 132 -6.167127 5 C py
97 -5.977540 4 C s 68 5.537862 3 C s
102 5.540999 4 C px 126 5.111667 5 C s
304 4.313493 11 O s 275 4.222580 10 O s
Vector 154 Occ=0.000000D+00 E= 1.022268D+00
MO Center= -1.4D+00, 5.7D-01, 2.9D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.342299 2 C s 68 -5.452349 3 C s
44 -4.660702 2 C px 157 -4.423317 6 C py
184 -4.364168 7 C s 70 4.077533 3 C py
126 4.063609 5 C s 14 -3.914007 1 O s
72 3.503379 3 C s 156 -3.520594 6 C px
Vector 155 Occ=0.000000D+00 E= 1.025175D+00
MO Center= -7.1D-01, -2.2D-02, -6.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -11.736467 4 C s 68 11.347298 3 C s
72 11.160812 3 C s 130 -7.554745 5 C s
184 5.760072 7 C s 14 -5.659408 1 O s
102 5.444650 4 C px 132 -5.353077 5 C py
44 -4.755854 2 C px 128 4.519042 5 C py
Vector 156 Occ=0.000000D+00 E= 1.042798D+00
MO Center= 5.4D-01, 6.4D-02, -1.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.017137 3 C s 101 15.237887 4 C s
130 -13.806232 5 C s 132 -11.055525 5 C py
184 -10.580588 7 C s 159 -9.798061 6 C s
43 -8.931706 2 C s 126 8.851807 5 C s
45 -7.020496 2 C py 39 6.804948 2 C s
Vector 157 Occ=0.000000D+00 E= 1.051084D+00
MO Center= 4.4D-01, 1.4D-01, -2.3D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -26.092867 5 C s 97 24.089926 4 C s
68 -21.469209 3 C s 39 17.889113 2 C s
155 17.085081 6 C s 184 -11.440851 7 C s
99 -10.200601 4 C py 127 9.751027 5 C px
43 9.317927 2 C s 101 -8.979189 4 C s
Vector 158 Occ=0.000000D+00 E= 1.057675D+00
MO Center= 8.7D-01, -2.1D-01, -1.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.838287 3 C s 130 -12.615187 5 C s
132 -10.643599 5 C py 126 -10.096664 5 C s
68 -9.608575 3 C s 102 8.780224 4 C px
159 -8.448979 6 C s 155 8.372264 6 C s
39 7.712626 2 C s 217 6.788253 8 N s
Vector 159 Occ=0.000000D+00 E= 1.063275D+00
MO Center= -2.3D-01, -3.2D-01, 6.1D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.128220 2 C s 155 8.971197 6 C s
97 7.931911 4 C s 184 -7.633759 7 C s
68 -7.296111 3 C s 126 -4.347487 5 C s
70 4.049001 3 C py 99 -3.854425 4 C py
40 3.665755 2 C px 186 -3.357422 7 C py
Vector 160 Occ=0.000000D+00 E= 1.071664D+00
MO Center= -4.9D-01, 1.1D-01, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.431513 3 C s 126 -9.411295 5 C s
39 9.082313 2 C s 97 8.605994 4 C s
68 -8.096309 3 C s 101 7.967199 4 C s
184 -7.788983 7 C s 155 7.508749 6 C s
130 -6.565289 5 C s 132 -6.322313 5 C py
Vector 161 Occ=0.000000D+00 E= 1.072576D+00
MO Center= -6.8D-01, -1.9D-01, 3.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.410763 4 C s 39 8.693656 2 C s
68 -7.973534 3 C s 184 -6.336864 7 C s
126 -5.763420 5 C s 128 -3.568733 5 C py
99 -3.284231 4 C py 130 3.047889 5 C s
70 2.941399 3 C py 72 -2.853201 3 C s
Vector 162 Occ=0.000000D+00 E= 1.084191D+00
MO Center= -2.4D-01, -2.7D-01, -9.4D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -22.259826 6 C s 126 21.985845 5 C s
184 18.488343 7 C s 39 -15.808434 2 C s
68 11.143689 3 C s 157 -10.641439 6 C py
186 8.634064 7 C py 127 -6.264337 5 C px
97 -6.088891 4 C s 40 -5.295673 2 C px
Vector 163 Occ=0.000000D+00 E= 1.093784D+00
MO Center= -8.5D-01, 2.8D-01, 7.1D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.856613 3 C s 97 -7.489835 4 C s
130 -7.511622 5 C s 39 -6.979433 2 C s
132 -5.870854 5 C py 155 5.176286 6 C s
101 4.789104 4 C s 185 -4.554166 7 C px
159 -4.508481 6 C s 68 -4.390097 3 C s
Vector 164 Occ=0.000000D+00 E= 1.101863D+00
MO Center= 1.0D+00, -8.0D-01, -1.1D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.501198 10 O s 72 -6.279712 3 C s
246 -5.575612 9 O s 184 -4.490197 7 C s
220 -4.469396 8 N pz 217 -4.391480 8 N s
132 4.094273 5 C py 214 4.065914 8 N px
155 4.040586 6 C s 219 3.956624 8 N py
Vector 165 Occ=0.000000D+00 E= 1.112466D+00
MO Center= -4.9D-01, 4.1D-01, 2.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 21.233429 7 C s 217 -12.099253 8 N s
72 10.893436 3 C s 97 -10.940813 4 C s
101 9.594385 4 C s 155 -8.666471 6 C s
186 8.562849 7 C py 126 8.512077 5 C s
39 -7.899326 2 C s 157 -7.880919 6 C py
Vector 166 Occ=0.000000D+00 E= 1.119272D+00
MO Center= 2.9D-02, 2.7D-01, 1.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -8.924445 4 C s 43 8.548473 2 C s
126 8.263543 5 C s 155 -5.076486 6 C s
73 4.855435 3 C px 45 4.137869 2 C py
39 -4.092812 2 C s 68 3.583686 3 C s
157 -3.538293 6 C py 128 -3.067820 5 C py
Vector 167 Occ=0.000000D+00 E= 1.130629D+00
MO Center= 7.5D-03, -8.5D-02, -7.7D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 16.831894 7 C s 68 13.825278 3 C s
155 -10.325757 6 C s 39 -9.086902 2 C s
97 -8.014216 4 C s 101 -7.182219 4 C s
127 -6.592376 5 C px 43 6.463839 2 C s
156 6.491729 6 C px 300 6.261945 11 O s
Vector 168 Occ=0.000000D+00 E= 1.134715D+00
MO Center= 3.8D-01, 4.8D-01, -1.5D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -13.054428 4 C s 43 12.739358 2 C s
68 10.242108 3 C s 97 -9.591025 4 C s
217 -8.822393 8 N s 73 7.332496 3 C px
45 5.568867 2 C py 102 5.238687 4 C px
246 5.067710 9 O s 99 5.035419 4 C py
Vector 169 Occ=0.000000D+00 E= 1.153455D+00
MO Center= -3.4D-01, -9.6D-03, -3.3D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.234974 4 C s 184 -10.724228 7 C s
155 7.593348 6 C s 68 -6.468210 3 C s
185 -5.797718 7 C px 39 -5.552597 2 C s
69 -5.368720 3 C px 101 -5.390777 4 C s
43 5.273429 2 C s 275 4.784814 10 O s
Vector 170 Occ=0.000000D+00 E= 1.160278D+00
MO Center= 5.5D-02, -1.4D-01, 2.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 19.780412 7 C s 97 -16.840077 4 C s
126 16.550901 5 C s 39 -15.730391 2 C s
155 -14.823347 6 C s 68 12.270777 3 C s
217 11.216766 8 N s 40 -11.071672 2 C px
72 10.997974 3 C s 246 -9.440772 9 O s
Vector 171 Occ=0.000000D+00 E= 1.166339D+00
MO Center= -3.1D-01, 2.8D-01, 2.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.740435 3 C s 97 -7.927131 4 C s
184 7.762229 7 C s 101 6.080458 4 C s
43 -5.172004 2 C s 246 4.806179 9 O s
40 -4.459624 2 C px 217 -4.212887 8 N s
155 -3.930791 6 C s 70 -3.735243 3 C py
Vector 172 Occ=0.000000D+00 E= 1.185491D+00
MO Center= -5.5D-01, 3.1D-01, 6.0D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 10.497996 2 C px 68 -9.311120 3 C s
10 8.544496 1 O s 101 -7.072253 4 C s
72 -6.978035 3 C s 70 6.147794 3 C py
126 -5.881981 5 C s 300 5.375063 11 O s
97 5.139211 4 C s 127 -5.136174 5 C px
Vector 173 Occ=0.000000D+00 E= 1.194139D+00
MO Center= -1.8D-01, 1.3D+00, -8.0D-04, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 19.032431 3 C s 155 -12.033146 6 C s
97 -8.640603 4 C s 184 7.869062 7 C s
98 6.834762 4 C px 39 -5.912123 2 C s
157 -5.386922 6 C py 69 4.618728 3 C px
127 -4.616194 5 C px 70 -4.337020 3 C py
Vector 174 Occ=0.000000D+00 E= 1.206398D+00
MO Center= 4.1D-01, -5.1D-01, -2.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.626536 5 C s 68 9.765436 3 C s
97 -8.899244 4 C s 275 -8.411763 10 O s
39 -6.873881 2 C s 217 6.348885 8 N s
127 -6.316673 5 C px 99 5.392747 4 C py
155 -4.739289 6 C s 219 -4.270884 8 N py
Vector 175 Occ=0.000000D+00 E= 1.212620D+00
MO Center= 1.9D-02, -2.1D-01, 9.4D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.985342 3 C s 275 -12.021060 10 O s
126 -11.474430 5 C s 217 8.732020 8 N s
130 -8.005201 5 C s 101 7.383735 4 C s
132 -7.370661 5 C py 159 -6.381806 6 C s
246 5.608393 9 O s 156 5.127269 6 C px
Vector 176 Occ=0.000000D+00 E= 1.225527D+00
MO Center= 6.1D-01, 1.2D-01, -1.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.256482 2 C s 217 -10.964348 8 N s
101 7.692728 4 C s 43 -6.071350 2 C s
184 -5.482542 7 C s 213 5.403050 8 N s
242 -5.239537 9 O s 275 5.090032 10 O s
271 -4.582513 10 O s 246 4.091216 9 O s
Vector 177 Occ=0.000000D+00 E= 1.233236D+00
MO Center= 5.5D-01, -7.7D-01, -2.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 16.891080 9 O s 126 14.856340 5 C s
217 -12.954586 8 N s 39 -12.455894 2 C s
184 9.308199 7 C s 218 -8.727943 8 N px
155 -7.890969 6 C s 242 -7.305401 9 O s
157 -6.883749 6 C py 275 -6.891881 10 O s
Vector 178 Occ=0.000000D+00 E= 1.245048D+00
MO Center= -2.4D-01, 4.7D-02, 2.2D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 15.498692 7 C s 39 -10.811531 2 C s
155 -9.161330 6 C s 40 -7.933411 2 C px
68 6.595505 3 C s 72 -6.544639 3 C s
217 -6.569379 8 N s 10 -5.944069 1 O s
126 5.490237 5 C s 102 -5.418450 4 C px
Vector 179 Occ=0.000000D+00 E= 1.267097D+00
MO Center= 1.8D-01, -5.7D-01, -1.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.741195 10 O s 39 10.239162 2 C s
72 -9.445305 3 C s 271 -8.220370 10 O s
68 -7.723407 3 C s 242 6.849200 9 O s
132 6.814661 5 C py 101 -6.635844 4 C s
246 -6.384024 9 O s 217 -6.192034 8 N s
Vector 180 Occ=0.000000D+00 E= 1.275983D+00
MO Center= -3.0D-01, 1.0D+00, 7.6D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 22.511030 3 C s 155 -20.351768 6 C s
97 -17.965109 4 C s 184 15.872885 7 C s
43 -15.318351 2 C s 39 -14.285452 2 C s
98 13.421825 4 C px 72 -13.076960 3 C s
127 -12.850406 5 C px 69 12.518527 3 C px
Vector 181 Occ=0.000000D+00 E= 1.286250D+00
MO Center= 4.4D-01, -3.7D-01, 6.4D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.260022 2 C s 184 -11.102795 7 C s
97 9.793186 4 C s 275 -8.501960 10 O s
271 8.177404 10 O s 99 -7.459088 4 C py
128 -7.250725 5 C py 68 -6.922115 3 C s
127 6.846346 5 C px 186 -6.381009 7 C py
Vector 182 Occ=0.000000D+00 E= 1.300904D+00
MO Center= -2.6D-01, 2.2D-01, 3.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.638225 4 C s 155 -11.716475 6 C s
69 -7.787631 3 C px 41 -5.947222 2 C py
217 5.415513 8 N s 213 -4.662663 8 N s
43 4.591954 2 C s 101 -4.572602 4 C s
74 4.473740 3 C py 102 4.381341 4 C px
Vector 183 Occ=0.000000D+00 E= 1.305733D+00
MO Center= -5.8D-01, 2.0D-01, 5.6D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.887166 6 C s 126 -10.178962 5 C s
72 -9.210428 3 C s 184 8.453438 7 C s
217 -8.186252 8 N s 97 7.847332 4 C s
68 -7.730513 3 C s 41 7.379598 2 C py
127 6.696445 5 C px 39 -6.087719 2 C s
Vector 184 Occ=0.000000D+00 E= 1.323351D+00
MO Center= -6.8D-01, 2.9D-01, 1.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 18.562287 3 C s 39 -14.883565 2 C s
97 -13.184833 4 C s 126 10.337170 5 C s
70 -6.421967 3 C py 99 6.047745 4 C py
127 -5.635237 5 C px 40 -5.408157 2 C px
10 -4.715680 1 O s 155 4.676042 6 C s
Vector 185 Occ=0.000000D+00 E= 1.333050D+00
MO Center= -7.0D-02, 3.6D-01, 4.6D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.256863 6 C s 184 -13.025748 7 C s
68 9.844818 3 C s 97 -8.644572 4 C s
156 -6.334240 6 C px 185 -4.638075 7 C px
72 -4.258209 3 C s 217 -4.230775 8 N s
186 -3.787929 7 C py 130 3.699179 5 C s
Vector 186 Occ=0.000000D+00 E= 1.354245D+00
MO Center= -5.4D-01, 8.8D-01, 8.2D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.846584 6 C s 184 -5.596682 7 C s
126 -4.552649 5 C s 186 -4.446586 7 C py
97 -4.341823 4 C s 128 4.244378 5 C py
72 -3.810094 3 C s 39 3.766806 2 C s
98 -3.685189 4 C px 41 -3.510796 2 C py
Vector 187 Occ=0.000000D+00 E= 1.360615D+00
MO Center= 8.7D-02, 1.1D+00, 2.2D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 22.856967 7 C s 155 -14.264536 6 C s
156 10.470210 6 C px 39 -9.722793 2 C s
127 -9.669308 5 C px 97 -8.971200 4 C s
185 7.438087 7 C px 40 -6.854671 2 C px
157 -6.840500 6 C py 300 6.689939 11 O s
Vector 188 Occ=0.000000D+00 E= 1.373925D+00
MO Center= -4.5D-01, 1.5D+00, 9.1D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 20.240860 5 C s 155 -8.900936 6 C s
68 -7.704031 3 C s 99 6.049204 4 C py
98 -5.881043 4 C px 69 -5.375811 3 C px
74 -5.327398 3 C py 41 -5.206672 2 C py
97 -5.133668 4 C s 128 4.445252 5 C py
Vector 189 Occ=0.000000D+00 E= 1.386183D+00
MO Center= -7.8D-01, 8.9D-01, 9.3D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 14.158167 6 C px 128 12.953863 5 C py
185 9.237738 7 C px 39 -8.264318 2 C s
184 7.395779 7 C s 126 -6.653012 5 C s
157 6.119652 6 C py 41 -5.970510 2 C py
98 -5.985493 4 C px 70 -5.901271 3 C py
Vector 190 Occ=0.000000D+00 E= 1.404896D+00
MO Center= -1.2D-01, 3.7D-01, 3.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 20.084755 5 C s 39 11.570004 2 C s
155 -8.946352 6 C s 97 -8.469173 4 C s
127 -7.330505 5 C px 101 6.719878 4 C s
184 -6.224456 7 C s 72 5.640177 3 C s
300 5.435000 11 O s 157 -4.697710 6 C py
Vector 191 Occ=0.000000D+00 E= 1.407530D+00
MO Center= 3.7D-01, 7.9D-01, -1.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 13.516466 4 C s 126 -12.447843 5 C s
127 10.863277 5 C px 155 10.581945 6 C s
72 -10.372375 3 C s 300 -8.368932 11 O s
130 8.065730 5 C s 157 6.482837 6 C py
102 -5.919736 4 C px 43 -5.143256 2 C s
Vector 192 Occ=0.000000D+00 E= 1.416467D+00
MO Center= -3.2D-01, 5.6D-01, -6.8D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.869460 2 C s 184 -10.570820 7 C s
43 -8.358786 2 C s 101 7.208233 4 C s
97 -6.996157 4 C s 102 -6.952899 4 C px
73 -6.424001 3 C px 130 6.406611 5 C s
126 6.045254 5 C s 72 -5.656829 3 C s
Vector 193 Occ=0.000000D+00 E= 1.429323D+00
MO Center= -1.1D+00, 3.9D-01, 1.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 18.558193 3 C s 41 -11.806093 2 C py
185 10.522982 7 C px 97 -8.218094 4 C s
157 8.089236 6 C py 128 7.603305 5 C py
156 7.401117 6 C px 70 -7.299654 3 C py
10 -6.442525 1 O s 39 -5.915180 2 C s
Vector 194 Occ=0.000000D+00 E= 1.451300D+00
MO Center= -2.1D-01, 6.8D-01, 8.0D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 23.839012 2 C s 97 22.924184 4 C s
184 -22.616413 7 C s 68 -21.536117 3 C s
126 -21.048966 5 C s 155 21.073082 6 C s
72 11.250140 3 C s 43 9.401829 2 C s
102 8.534236 4 C px 130 -8.359046 5 C s
Vector 195 Occ=0.000000D+00 E= 1.466113D+00
MO Center= 8.8D-02, -2.7D-01, 2.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 23.557304 6 C s 39 19.877673 2 C s
184 -17.587348 7 C s 126 -15.643959 5 C s
97 15.522417 4 C s 68 -14.611216 3 C s
186 -7.893104 7 C py 127 7.104956 5 C px
40 6.753044 2 C px 69 -6.019717 3 C px
Vector 196 Occ=0.000000D+00 E= 1.474656D+00
MO Center= -3.0D-01, 4.7D-01, 5.8D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 28.992470 7 C s 155 -22.186176 6 C s
126 19.887856 5 C s 97 -17.792963 4 C s
68 17.551757 3 C s 43 16.574846 2 C s
101 -15.329647 4 C s 39 -14.532308 2 C s
156 12.394648 6 C px 102 11.837896 4 C px
Vector 197 Occ=0.000000D+00 E= 1.495410D+00
MO Center= 5.4D-01, 1.2D+00, -1.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 22.388250 4 C s 68 -16.704260 3 C s
39 14.008879 2 C s 126 -13.062549 5 C s
155 11.691385 6 C s 184 -11.022761 7 C s
156 -6.873035 6 C px 127 5.265947 5 C px
185 -5.266340 7 C px 128 -4.752780 5 C py
Vector 198 Occ=0.000000D+00 E= 1.525646D+00
MO Center= -1.3D-01, 3.6D-01, 3.5D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.872946 5 C s 157 -8.405885 6 C py
213 -6.398482 8 N s 127 -5.393623 5 C px
73 -4.443202 3 C px 41 3.857047 2 C py
130 3.727819 5 C s 186 3.742357 7 C py
72 -3.329287 3 C s 70 3.218248 3 C py
Vector 199 Occ=0.000000D+00 E= 1.552442D+00
MO Center= 6.9D-02, -8.1D-01, -2.4D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.283573 3 C s 97 -6.809705 4 C s
43 -6.548937 2 C s 185 5.521091 7 C px
41 -5.096225 2 C py 73 -4.485798 3 C px
101 4.499329 4 C s 126 4.418706 5 C s
102 -4.247797 4 C px 155 -4.151247 6 C s
Vector 200 Occ=0.000000D+00 E= 1.573547D+00
MO Center= 1.5D-01, -5.4D-01, -4.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -13.130024 8 N s 126 12.871855 5 C s
155 -12.277767 6 C s 157 -11.048160 6 C py
97 -9.853113 4 C s 127 -9.079903 5 C px
184 8.810474 7 C s 156 6.858106 6 C px
68 5.673245 3 C s 186 5.311179 7 C py
Vector 201 Occ=0.000000D+00 E= 1.620569D+00
MO Center= -2.3D-01, -1.4D-01, 5.6D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -5.351445 4 C s 43 5.074344 2 C s
184 4.164590 7 C s 73 3.749977 3 C px
213 -3.266753 8 N s 97 -3.246883 4 C s
156 3.043720 6 C px 186 -2.749528 7 C py
41 -2.692269 2 C py 351 -2.583511 15 H s
Vector 202 Occ=0.000000D+00 E= 1.651728D+00
MO Center= 1.6D-01, 4.7D-02, 9.5D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.099886 3 C s 102 4.396329 4 C px
43 4.003630 2 C s 97 3.909664 4 C s
130 -3.840578 5 C s 132 -3.745422 5 C py
73 3.388901 3 C px 68 -3.145567 3 C s
155 -2.968269 6 C s 184 2.846507 7 C s
Vector 203 Occ=0.000000D+00 E= 1.659481D+00
MO Center= -7.5D-02, -5.7D-01, -1.5D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -6.545155 7 C s 97 6.201979 4 C s
126 -5.803886 5 C s 157 5.392257 6 C py
68 -4.556275 3 C s 39 4.341092 2 C s
213 3.893611 8 N s 127 3.727339 5 C px
69 -3.313611 3 C px 98 -3.000867 4 C px
Vector 204 Occ=0.000000D+00 E= 1.706488D+00
MO Center= 1.1D+00, -3.4D-01, -2.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.533665 6 C s 215 -5.316475 8 N py
68 -4.548297 3 C s 213 -4.438375 8 N s
157 -4.203181 6 C py 97 3.707250 4 C s
39 3.514667 2 C s 214 3.234606 8 N px
40 2.449917 2 C px 184 -2.454085 7 C s
Vector 205 Occ=0.000000D+00 E= 1.743686D+00
MO Center= 5.4D-01, -1.2D+00, -1.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.767076 7 C s 156 5.572252 6 C px
155 -4.493916 6 C s 214 -4.175355 8 N px
39 -3.742495 2 C s 242 3.232576 9 O s
271 -3.043264 10 O s 185 2.865765 7 C px
216 2.843056 8 N pz 40 -2.228432 2 C px
Vector 206 Occ=0.000000D+00 E= 1.761117D+00
MO Center= -9.1D-01, 8.4D-02, 3.3D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -4.920769 7 C s 215 4.586180 8 N py
157 4.561650 6 C py 156 -3.904545 6 C px
213 3.178827 8 N s 72 2.280728 3 C s
127 1.956039 5 C px 101 1.727182 4 C s
271 1.723019 10 O s 170 1.643341 6 C dxy
Vector 207 Occ=0.000000D+00 E= 1.768880D+00
MO Center= -8.6D-02, 1.8D-01, 1.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.839873 5 C s 157 -5.424203 6 C py
97 -4.663187 4 C s 72 -4.117178 3 C s
213 -4.088682 8 N s 127 -4.030242 5 C px
155 -3.372309 6 C s 214 2.869217 8 N px
101 -2.706838 4 C s 132 2.576918 5 C py
Vector 208 Occ=0.000000D+00 E= 1.802370D+00
MO Center= 7.8D-01, -1.0D+00, -1.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 15.669629 8 N s 217 -9.412819 8 N s
157 4.323299 6 C py 209 -3.357442 8 N s
185 3.036830 7 C px 72 3.002026 3 C s
215 3.005195 8 N py 102 2.933167 4 C px
43 2.814504 2 C s 151 -2.776620 6 C s
Vector 209 Occ=0.000000D+00 E= 1.875896D+00
MO Center= -6.5D-02, 1.3D+00, 1.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.072628 3 C s 98 5.509413 4 C px
97 -5.223673 4 C s 69 4.744656 3 C px
83 4.556118 3 C dxy 112 4.554505 4 C dxy
43 -3.999938 2 C s 101 3.898470 4 C s
156 -3.053648 6 C px 128 -2.864053 5 C py
Vector 210 Occ=0.000000D+00 E= 1.879998D+00
MO Center= -2.5D-02, 5.6D-01, -6.1D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.070764 8 N s 68 2.409900 3 C s
112 1.992120 4 C dxy 155 -1.841563 6 C s
144 1.770198 5 C dyz 83 1.731036 3 C dxy
98 1.738465 4 C px 184 1.731509 7 C s
97 -1.506412 4 C s 171 1.492180 6 C dxz
Vector 211 Occ=0.000000D+00 E= 1.897256D+00
MO Center= -2.1D-01, 2.1D-01, 1.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.960125 7 C s 155 -4.028553 6 C s
72 3.901266 3 C s 56 -3.363615 2 C dyy
126 2.984241 5 C s 68 2.863097 3 C s
198 2.639104 7 C dxx 39 -2.551757 2 C s
156 2.369616 6 C px 157 -2.376146 6 C py
Vector 212 Occ=0.000000D+00 E= 1.919631D+00
MO Center= -6.3D-01, 4.1D-01, -3.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.892207 4 C s 68 -3.815970 3 C s
127 3.350004 5 C px 213 -3.337832 8 N s
126 -3.223187 5 C s 143 -2.891426 5 C dyy
155 2.892238 6 C s 69 -2.673702 3 C px
72 2.687043 3 C s 157 2.644791 6 C py
Vector 213 Occ=0.000000D+00 E= 1.928707D+00
MO Center= -5.9D-01, 3.2D-01, 1.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.497999 4 C s 68 -7.953628 3 C s
127 6.970053 5 C px 184 -6.969003 7 C s
155 6.646436 6 C s 126 -6.606987 5 C s
39 6.266143 2 C s 157 5.181532 6 C py
40 4.832650 2 C px 56 4.360986 2 C dyy
Vector 214 Occ=0.000000D+00 E= 1.951600D+00
MO Center= -2.9D-01, 7.2D-02, 7.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -2.248427 7 C dxx 56 2.053274 2 C dyy
128 -1.924743 5 C py 156 -1.916160 6 C px
64 -1.636907 3 C s 142 1.585885 5 C dxz
82 -1.515534 3 C dxx 180 -1.465942 7 C s
199 -1.381832 7 C dxy 98 1.349274 4 C px
Vector 215 Occ=0.000000D+00 E= 1.985963D+00
MO Center= -9.0D-03, -6.2D-01, -6.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.045008 7 C s 97 -7.165203 4 C s
155 -6.861101 6 C s 68 6.796296 3 C s
156 6.385749 6 C px 40 -6.033669 2 C px
185 4.744896 7 C px 39 -4.345107 2 C s
201 3.624035 7 C dyy 127 -3.420897 5 C px
Vector 216 Occ=0.000000D+00 E= 2.040393D+00
MO Center= -7.7D-01, 4.7D-01, 1.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.546426 7 C s 39 -6.542179 2 C s
213 -6.284869 8 N s 156 5.438107 6 C px
101 5.372016 4 C s 43 -5.298839 2 C s
155 -5.120818 6 C s 127 -5.077003 5 C px
53 4.618755 2 C dxx 97 -4.330727 4 C s
Vector 217 Occ=0.000000D+00 E= 2.079034D+00
MO Center= 8.6D-01, -1.2D+00, -1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.511797 3 C s 101 2.440373 4 C s
126 2.422693 5 C s 157 -2.417783 6 C py
213 -2.362005 8 N s 128 -2.047916 5 C py
155 -2.020659 6 C s 156 -1.909949 6 C px
43 -1.812983 2 C s 127 -1.743434 5 C px
Vector 218 Occ=0.000000D+00 E= 2.134612D+00
MO Center= -4.8D-02, 2.5D-01, -7.8D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.979765 3 C s 213 6.152617 8 N s
102 5.701040 4 C px 199 5.497574 7 C dxy
170 5.166242 6 C dxy 130 -5.058931 5 C s
64 -4.728447 3 C s 351 -4.735110 15 H s
85 -4.663143 3 C dyy 331 4.635194 13 H s
Vector 219 Occ=0.000000D+00 E= 2.168822D+00
MO Center= 1.8D-01, -2.4D-01, -2.2D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
341 7.213737 14 H s 112 -7.026086 4 C dxy
331 -6.756980 13 H s 83 -6.537636 3 C dxy
10 5.720845 1 O s 114 -5.544487 4 C dyy
140 5.335770 5 C dxx 85 5.142275 3 C dyy
53 -4.650480 2 C dxx 351 -4.665310 15 H s
Vector 220 Occ=0.000000D+00 E= 2.197310D+00
MO Center= 8.0D-01, -1.2D+00, -1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.974874 8 N s 232 -3.146509 8 N dzz
72 -3.008731 3 C s 43 -2.877231 2 C s
130 2.801982 5 C s 73 -2.598396 3 C px
230 -2.564884 8 N dyy 351 2.563631 15 H s
209 -2.503350 8 N s 102 -2.455109 4 C px
Vector 221 Occ=0.000000D+00 E= 2.257728D+00
MO Center= -1.5D+00, 3.2D-01, 1.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
321 6.091432 12 H s 39 5.513805 2 C s
72 -5.476888 3 C s 10 -5.371370 1 O s
43 -5.338524 2 C s 73 -5.064535 3 C px
130 4.976185 5 C s 101 4.342574 4 C s
12 -4.138563 1 O py 102 -4.067043 4 C px
Vector 222 Occ=0.000000D+00 E= 2.272328D+00
MO Center= 1.4D+00, 2.5D-01, -1.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 10.391345 11 O s 72 -8.099554 3 C s
361 -7.304496 16 H s 68 5.661545 3 C s
130 5.618649 5 C s 302 5.219964 11 O py
132 5.088010 5 C py 102 -4.681147 4 C px
184 4.693980 7 C s 155 -4.561203 6 C s
Vector 223 Occ=0.000000D+00 E= 2.300591D+00
MO Center= 2.6D-01, -1.6D-01, -6.2D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 4.332401 5 C px 300 -4.089959 11 O s
170 3.846451 6 C dxy 155 3.807430 6 C s
72 3.231963 3 C s 199 2.837073 7 C dxy
101 2.700751 4 C s 97 2.272237 4 C s
301 2.257043 11 O px 130 -2.195706 5 C s
Vector 224 Occ=0.000000D+00 E= 2.355136D+00
MO Center= -2.4D-01, 5.6D-01, 4.3D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.036100 1 O s 300 -9.122062 11 O s
97 5.765971 4 C s 155 5.554810 6 C s
127 5.478454 5 C px 140 5.467679 5 C dxx
184 -5.315563 7 C s 53 -4.742710 2 C dxx
68 -4.729799 3 C s 40 4.667750 2 C px
Vector 225 Occ=0.000000D+00 E= 2.405657D+00
MO Center= -7.3D-01, 5.5D-01, 1.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.407647 1 O s 101 -8.058166 4 C s
126 7.470545 5 C s 43 6.419878 2 C s
213 -5.795700 8 N s 72 -5.164854 3 C s
53 -4.898813 2 C dxx 157 -4.817394 6 C py
127 -4.159579 5 C px 140 -4.131942 5 C dxx
Vector 226 Occ=0.000000D+00 E= 2.437917D+00
MO Center= 1.2D+00, -1.5D+00, -4.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.164028 9 O s 217 5.238437 8 N s
155 -4.644433 6 C s 213 -4.514302 8 N s
10 -4.145310 1 O s 68 3.646296 3 C s
271 3.557259 10 O s 43 -3.242466 2 C s
39 -3.122474 2 C s 101 3.125228 4 C s
Vector 227 Occ=0.000000D+00 E= 2.442408D+00
MO Center= -4.3D-01, -3.3D-01, 1.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.276672 3 C s 112 5.276853 4 C dxy
83 5.071530 3 C dxy 331 4.939675 13 H s
341 -4.632628 14 H s 271 4.394748 10 O s
242 -4.185788 9 O s 97 -4.045393 4 C s
85 -3.797152 3 C dyy 54 3.456894 2 C dxy
Vector 228 Occ=0.000000D+00 E= 2.460012D+00
MO Center= 1.9D-01, 2.1D-01, 8.7D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.681482 3 C s 39 -8.293845 2 C s
68 8.235027 3 C s 97 -8.142002 4 C s
83 7.812847 3 C dxy 112 7.419964 4 C dxy
130 -6.812294 5 C s 331 6.634918 13 H s
341 -5.929091 14 H s 126 5.731460 5 C s
Vector 229 Occ=0.000000D+00 E= 2.471434D+00
MO Center= 6.2D-01, 6.2D-01, -7.4D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 8.706342 11 O s 72 -4.519338 3 C s
97 -4.174956 4 C s 43 -4.039890 2 C s
199 4.056118 7 C dxy 361 -4.016643 16 H s
127 -3.956011 5 C px 351 -3.963969 15 H s
130 3.806397 5 C s 101 3.508009 4 C s
Vector 230 Occ=0.000000D+00 E= 2.502663D+00
MO Center= 5.1D-01, -1.1D+00, -2.8D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.880964 4 C s 72 6.402566 3 C s
43 -6.130650 2 C s 271 5.413583 10 O s
242 -4.369745 9 O s 130 -4.311452 5 C s
45 -3.757468 2 C py 199 -3.499901 7 C dxy
132 -3.417681 5 C py 159 -3.383523 6 C s
Vector 231 Occ=0.000000D+00 E= 2.528283D+00
MO Center= -4.9D-01, 8.5D-01, 8.1D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.811678 3 C s 199 -1.403301 7 C dxy
130 -1.297591 5 C s 170 -1.290435 6 C dxy
351 1.231099 15 H s 39 -1.189950 2 C s
242 1.103419 9 O s 132 -1.034773 5 C py
184 0.935135 7 C s 271 -0.854042 10 O s
Vector 232 Occ=0.000000D+00 E= 2.606286D+00
MO Center= 1.1D+00, -1.8D+00, -2.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.620668 8 N s 300 -3.968571 11 O s
155 3.517736 6 C s 157 3.305250 6 C py
126 -3.173149 5 C s 127 3.168551 5 C px
184 -2.919633 7 C s 228 2.601161 8 N dxy
169 -2.580773 6 C dxx 215 2.568992 8 N py
Vector 233 Occ=0.000000D+00 E= 2.671324D+00
MO Center= -2.4D+00, 9.5D-01, 3.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.733691 3 C s 130 -3.224950 5 C s
39 -3.207070 2 C s 68 -3.114988 3 C s
14 3.084540 1 O s 199 2.300430 7 C dxy
101 2.280938 4 C s 351 -2.152730 15 H s
44 2.050303 2 C px 43 -2.033673 2 C s
Vector 234 Occ=0.000000D+00 E= 2.698586D+00
MO Center= 1.2D+00, 9.0D-01, -1.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.127295 5 C s 157 -2.832790 6 C py
185 -2.700628 7 C px 128 -2.659299 5 C py
141 2.479787 5 C dxy 156 -2.360670 6 C px
304 -2.279225 11 O s 131 2.070005 5 C px
41 1.863761 2 C py 39 -1.853245 2 C s
Vector 235 Occ=0.000000D+00 E= 2.715151D+00
MO Center= -7.6D-01, 1.5D+00, 1.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.284668 3 C s 184 1.181745 7 C s
97 -1.118240 4 C s 67 1.108459 3 C pz
155 -0.996780 6 C s 63 -0.813073 3 C pz
96 0.792903 4 C pz 38 -0.707216 2 C pz
39 -0.702884 2 C s 351 0.687739 15 H s
Vector 236 Occ=0.000000D+00 E= 2.745253D+00
MO Center= -7.0D-01, 1.2D+00, 1.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.880072 5 C s 213 -1.523762 8 N s
157 -1.252804 6 C py 185 -1.119784 7 C px
96 1.059357 4 C pz 39 -0.936278 2 C s
156 -0.904914 6 C px 128 -0.882330 5 C py
38 -0.853164 2 C pz 67 -0.827402 3 C pz
Vector 237 Occ=0.000000D+00 E= 2.790272D+00
MO Center= 8.8D-02, 3.5D-01, -9.3D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.905022 8 N s 213 1.683900 8 N s
72 1.581681 3 C s 246 -1.566434 9 O s
125 1.375570 5 C pz 300 -1.204435 11 O s
130 -1.084429 5 C s 160 -1.023990 6 C px
183 -1.024544 7 C pz 97 0.959308 4 C s
Vector 238 Occ=0.000000D+00 E= 2.819755D+00
MO Center= -4.0D-01, 9.8D-01, 7.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.549184 3 C s 101 3.343465 4 C s
331 2.968302 13 H s 341 2.898677 14 H s
130 -2.628296 5 C s 40 -2.358159 2 C px
132 -2.315915 5 C py 300 -2.284770 11 O s
10 -1.954821 1 O s 68 1.882931 3 C s
Vector 239 Occ=0.000000D+00 E= 2.849042D+00
MO Center= -2.3D-01, 1.1D+00, 4.1D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.500100 5 C s 40 3.236170 2 C px
184 -3.231671 7 C s 127 -3.210450 5 C px
341 -3.099997 14 H s 155 -3.004300 6 C s
331 -2.988912 13 H s 128 -2.754197 5 C py
39 2.710270 2 C s 68 -2.317560 3 C s
Vector 240 Occ=0.000000D+00 E= 2.929455D+00
MO Center= -3.8D-01, 9.2D-01, 5.6D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.583994 4 C s 72 2.336203 3 C s
126 -1.887800 5 C s 43 -1.871756 2 C s
130 -1.296136 5 C s 132 -1.299818 5 C py
184 1.285809 7 C s 156 1.228413 6 C px
45 -1.171663 2 C py 73 -1.141381 3 C px
Vector 241 Occ=0.000000D+00 E= 2.948447D+00
MO Center= -8.2D-01, 1.8D-01, 1.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.781712 7 C s 186 5.843439 7 C py
155 -5.315958 6 C s 157 -4.653198 6 C py
97 4.546021 4 C s 351 4.397395 15 H s
68 -3.502443 3 C s 213 -3.512075 8 N s
99 -2.924495 4 C py 331 -2.860409 13 H s
Vector 242 Occ=0.000000D+00 E= 2.996912D+00
MO Center= -4.1D-01, 6.6D-01, 6.8D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.959645 8 N s 246 -2.436347 9 O s
213 2.420930 8 N s 275 -1.927473 10 O s
72 1.557630 3 C s 130 -1.377872 5 C s
39 1.211359 2 C s 184 -1.131086 7 C s
159 -1.108265 6 C s 155 -1.026886 6 C s
Vector 243 Occ=0.000000D+00 E= 3.019561D+00
MO Center= -3.7D-01, 8.5D-01, 5.7D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.071791 4 C s 72 1.030098 3 C s
217 -1.002054 8 N s 126 0.963842 5 C s
275 0.854375 10 O s 155 -0.797860 6 C s
125 -0.786530 5 C pz 213 -0.743014 8 N s
351 0.732943 15 H s 86 0.726935 3 C dyz
Vector 244 Occ=0.000000D+00 E= 3.045211D+00
MO Center= -3.2D-01, 7.9D-01, 4.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.676328 5 C s 72 1.295133 3 C s
213 -1.242475 8 N s 157 -1.186296 6 C py
217 -1.186512 8 N s 127 -1.084098 5 C px
155 -1.071818 6 C s 154 -1.021563 6 C pz
101 0.921915 4 C s 130 -0.866014 5 C s
Vector 245 Occ=0.000000D+00 E= 3.088602D+00
MO Center= -1.1D+00, 7.4D-01, 1.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.580575 1 O s 300 5.994096 11 O s
126 4.752132 5 C s 157 -4.034293 6 C py
14 -3.392877 1 O s 155 -3.330475 6 C s
43 3.279670 2 C s 101 -3.286407 4 C s
127 -3.261099 5 C px 213 -3.090405 8 N s
Vector 246 Occ=0.000000D+00 E= 3.148395D+00
MO Center= 6.9D-01, -1.5D+00, -1.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.021124 8 N s 242 6.913207 9 O s
271 6.605336 10 O s 246 -6.436830 9 O s
275 -5.976534 10 O s 161 3.644426 6 C py
155 3.088067 6 C s 157 2.711666 6 C py
160 -2.620968 6 C px 184 -2.594524 7 C s
Vector 247 Occ=0.000000D+00 E= 3.165265D+00
MO Center= 7.7D-01, -1.4D+00, -1.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -10.922514 10 O s 246 10.775202 9 O s
242 -8.482051 9 O s 271 8.197888 10 O s
218 -5.372210 8 N px 220 5.017020 8 N pz
97 -3.763558 4 C s 219 -3.292468 8 N py
72 2.628941 3 C s 155 -2.508675 6 C s
Vector 248 Occ=0.000000D+00 E= 3.178107D+00
MO Center= -1.8D-01, 1.1D+00, 4.7D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.490966 11 O s 155 -3.377175 6 C s
97 -3.210526 4 C s 127 -2.333544 5 C px
217 2.062253 8 N s 101 1.381998 4 C s
161 1.310137 6 C py 72 1.241908 3 C s
246 -1.239167 9 O s 157 -1.072382 6 C py
Vector 249 Occ=0.000000D+00 E= 3.183973D+00
MO Center= 4.5D-02, 6.0D-01, 4.3D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.071710 7 C s 97 -10.273373 4 C s
68 10.111466 3 C s 300 10.004026 11 O s
155 -8.170024 6 C s 10 -6.428788 1 O s
127 -5.792363 5 C px 126 5.511107 5 C s
40 -4.711693 2 C px 156 4.260607 6 C px
Vector 250 Occ=0.000000D+00 E= 3.213133D+00
MO Center= -7.8D-01, 6.9D-01, 1.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 3.044462 10 O s 101 -1.820576 4 C s
217 -1.797880 8 N s 271 -1.599198 10 O s
155 1.502389 6 C s 97 1.463328 4 C s
72 -1.420490 3 C s 246 -1.374531 9 O s
126 -1.301721 5 C s 43 1.293624 2 C s
Vector 251 Occ=0.000000D+00 E= 3.215982D+00
MO Center= -4.9D-03, 4.1D-01, -7.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.761072 9 O s 242 -5.056132 9 O s
10 4.922230 1 O s 275 -4.790617 10 O s
300 4.068325 11 O s 126 3.209620 5 C s
218 -3.069103 8 N px 271 2.647356 10 O s
220 2.618992 8 N pz 40 2.417410 2 C px
Vector 252 Occ=0.000000D+00 E= 3.242342D+00
MO Center= -3.3D-01, 1.1D+00, 6.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 -2.352887 11 O s 184 -2.179976 7 C s
97 2.153470 4 C s 155 1.699347 6 C s
127 1.481786 5 C px 68 -1.312383 3 C s
156 -1.088576 6 C px 126 -1.062529 5 C s
49 -0.925588 2 C dxz 136 -0.900937 5 C dxz
Vector 253 Occ=0.000000D+00 E= 3.247519D+00
MO Center= -2.6D-01, 1.4D-01, 4.3D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.785098 3 C s 130 -4.626118 5 C s
102 4.000825 4 C px 132 -3.451190 5 C py
68 3.271935 3 C s 73 3.144373 3 C px
155 -3.138535 6 C s 97 -3.062721 4 C s
184 2.894645 7 C s 44 -2.674285 2 C px
Vector 254 Occ=0.000000D+00 E= 3.269672D+00
MO Center= -1.6D-01, 6.2D-01, 2.4D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.695559 6 C s 242 2.250636 9 O s
97 -1.572049 4 C s 217 1.340530 8 N s
72 1.284048 3 C s 246 -1.130467 9 O s
68 -1.083134 3 C s 130 -0.960181 5 C s
184 0.952220 7 C s 271 0.952690 10 O s
Vector 255 Occ=0.000000D+00 E= 3.274553D+00
MO Center= -3.9D-01, 9.5D-01, 7.5D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.177512 3 C s 72 -5.039669 3 C s
10 -4.080006 1 O s 39 -4.007500 2 C s
43 -4.013136 2 C s 155 -3.924042 6 C s
40 -3.894649 2 C px 130 3.639936 5 C s
103 3.521913 4 C py 101 3.364422 4 C s
Vector 256 Occ=0.000000D+00 E= 3.297727D+00
MO Center= -4.7D-01, 8.3D-01, 7.6D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.559558 4 C s 126 -4.048637 5 C s
101 -3.890189 4 C s 10 -3.821587 1 O s
99 -3.484887 4 C py 127 3.270562 5 C px
155 -3.194079 6 C s 40 -2.927356 2 C px
275 -2.681463 10 O s 271 2.645719 10 O s
Vector 257 Occ=0.000000D+00 E= 3.299840D+00
MO Center= -3.8D-01, 1.2D+00, 7.0D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.812145 7 C s 97 -5.820178 4 C s
155 4.692121 6 C s 10 -4.227275 1 O s
217 -4.192377 8 N s 300 -3.788875 11 O s
101 3.462528 4 C s 128 3.244872 5 C py
40 -3.174948 2 C px 39 -2.992892 2 C s
Vector 258 Occ=0.000000D+00 E= 3.313829D+00
MO Center= -6.8D-01, 5.2D-01, 1.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.189759 3 C s 155 3.781952 6 C s
184 -3.362572 7 C s 97 -3.191778 4 C s
99 2.897991 4 C py 101 2.855519 4 C s
132 -2.636508 5 C py 130 -2.547879 5 C s
186 -2.463484 7 C py 126 2.378462 5 C s
Vector 259 Occ=0.000000D+00 E= 3.333420D+00
MO Center= -3.9D-01, 7.2D-01, 5.7D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.558443 2 C s 10 2.406174 1 O s
271 2.295623 10 O s 40 1.940291 2 C px
157 -1.947466 6 C py 216 -1.657484 8 N pz
214 1.644470 8 N px 72 1.604774 3 C s
127 -1.574492 5 C px 331 -1.553830 13 H s
Vector 260 Occ=0.000000D+00 E= 3.366916D+00
MO Center= -9.3D-01, 1.0D+00, 1.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.852580 5 C s 72 5.570547 3 C s
39 -4.605407 2 C s 184 4.432623 7 C s
186 4.357579 7 C py 157 -4.171940 6 C py
10 -3.994138 1 O s 155 -3.925835 6 C s
130 -3.420255 5 C s 351 3.198847 15 H s
Vector 261 Occ=0.000000D+00 E= 3.378060D+00
MO Center= -1.5D-01, 8.1D-01, 4.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.066793 3 C s 101 8.053662 4 C s
43 -5.252487 2 C s 130 -4.914650 5 C s
132 -4.579825 5 C py 159 -3.827201 6 C s
45 -3.468754 2 C py 160 -2.951779 6 C px
188 -2.792291 7 C s 189 2.739874 7 C px
Vector 262 Occ=0.000000D+00 E= 3.396792D+00
MO Center= 7.1D-02, 2.8D-01, -1.6D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.997829 3 C s 126 -6.471381 5 C s
130 -5.113816 5 C s 101 4.380353 4 C s
132 -4.212730 5 C py 159 -3.596956 6 C s
217 3.413812 8 N s 155 -3.383482 6 C s
68 -3.306076 3 C s 39 3.180622 2 C s
Vector 263 Occ=0.000000D+00 E= 3.427092D+00
MO Center= -5.9D-01, 6.3D-01, 7.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.471680 2 C s 127 6.014805 5 C px
68 -5.322085 3 C s 155 4.736804 6 C s
97 4.690771 4 C s 184 -4.178088 7 C s
300 -4.163487 11 O s 126 -4.125220 5 C s
157 4.101024 6 C py 99 -2.613158 4 C py
Vector 264 Occ=0.000000D+00 E= 3.455902D+00
MO Center= -1.4D-01, 1.2D+00, 3.8D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -1.791898 3 C s 97 1.780687 4 C s
39 1.747424 2 C s 184 -1.361989 7 C s
126 -1.171658 5 C s 115 -1.000030 4 C dyz
217 0.979696 8 N s 100 0.903079 4 C pz
202 0.833450 7 C dyz 109 0.827880 4 C dyz
Vector 265 Occ=0.000000D+00 E= 3.474519D+00
MO Center= -6.5D-01, 6.4D-01, 1.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 2.680549 10 O s 184 -2.572994 7 C s
39 2.398644 2 C s 217 2.361224 8 N s
68 -2.252454 3 C s 155 2.258202 6 C s
97 2.191379 4 C s 126 -2.017656 5 C s
127 1.941047 5 C px 99 -1.414684 4 C py
Vector 266 Occ=0.000000D+00 E= 3.485942D+00
MO Center= -1.7D-01, 6.6D-01, 2.5D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.791891 2 C s 184 -4.311450 7 C s
68 -4.234250 3 C s 155 3.258372 6 C s
217 -2.161806 8 N s 40 2.010209 2 C px
70 2.003569 3 C py 186 -1.997286 7 C py
170 -1.728254 6 C dxy 242 -1.615466 9 O s
Vector 267 Occ=0.000000D+00 E= 3.496503D+00
MO Center= -3.9D-01, 6.7D-01, 4.4D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.974425 3 C s 97 -11.799643 4 C s
126 11.607319 5 C s 39 -10.044262 2 C s
155 -8.853047 6 C s 184 6.802042 7 C s
99 4.640971 4 C py 70 -4.600664 3 C py
40 -4.558292 2 C px 43 -3.934879 2 C s
Vector 268 Occ=0.000000D+00 E= 3.501586D+00
MO Center= -5.5D-01, 6.5D-01, 9.7D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -6.742947 3 C s 39 6.657103 2 C s
97 6.312999 4 C s 126 -5.432086 5 C s
184 -5.347426 7 C s 155 4.830692 6 C s
40 3.082863 2 C px 70 2.828841 3 C py
99 -2.513045 4 C py 186 -2.336327 7 C py
Vector 269 Occ=0.000000D+00 E= 3.511990D+00
MO Center= -5.0D-01, 5.9D-01, 6.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.660608 2 C s 68 -14.719377 3 C s
126 -12.571283 5 C s 184 -12.461211 7 C s
97 12.006247 4 C s 155 11.946055 6 C s
186 -6.142668 7 C py 40 5.829596 2 C px
70 5.825271 3 C py 127 5.169516 5 C px
Vector 270 Occ=0.000000D+00 E= 3.572466D+00
MO Center= -2.2D-01, 7.4D-01, 4.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.940488 2 C s 68 -6.369167 3 C s
184 -3.580647 7 C s 40 3.288675 2 C px
70 3.288314 3 C py 72 3.093252 3 C s
128 2.400108 5 C py 186 -2.404499 7 C py
93 -2.278344 4 C s 102 2.103584 4 C px
Vector 271 Occ=0.000000D+00 E= 3.602863D+00
MO Center= -3.2D-01, 6.6D-01, 6.5D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.779813 5 C s 97 -5.193357 4 C s
155 -4.738879 6 C s 68 2.474392 3 C s
157 -2.184982 6 C py 184 2.151575 7 C s
127 -2.099585 5 C px 99 2.016269 4 C py
186 1.966731 7 C py 198 -1.863738 7 C dxx
Vector 272 Occ=0.000000D+00 E= 3.624947D+00
MO Center= -4.6D-01, 1.0D+00, 8.8D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.084277 5 C s 155 -3.832257 6 C s
184 3.738373 7 C s 39 -3.286352 2 C s
97 -3.168760 4 C s 68 2.884356 3 C s
127 -1.984241 5 C px 341 -1.844777 14 H s
99 1.815634 4 C py 70 -1.797011 3 C py
Vector 273 Occ=0.000000D+00 E= 3.635307D+00
MO Center= -4.6D-01, 8.0D-01, 8.9D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 2.952443 2 C px 114 2.361373 4 C dyy
185 2.206153 7 C px 156 2.132316 6 C px
186 -1.965849 7 C py 85 -1.947903 3 C dyy
122 -1.816653 5 C s 198 1.803057 7 C dxx
14 1.792131 1 O s 169 -1.781024 6 C dxx
Vector 274 Occ=0.000000D+00 E= 3.652790D+00
MO Center= -2.6D-01, 1.2D+00, 4.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.747821 6 C s 126 -8.414173 5 C s
184 -8.357506 7 C s 97 7.384239 4 C s
39 5.404018 2 C s 99 -5.052294 4 C py
68 -4.940841 3 C s 127 4.862213 5 C px
70 4.244760 3 C py 331 -4.167623 13 H s
Vector 275 Occ=0.000000D+00 E= 3.690662D+00
MO Center= -7.4D-01, 6.0D-01, 1.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.084549 5 C s 157 -5.221943 6 C py
127 -4.366880 5 C px 97 -3.452974 4 C s
155 -3.167884 6 C s 54 -2.906476 2 C dxy
217 -2.691412 8 N s 300 2.671796 11 O s
180 -2.337893 7 C s 41 -2.310897 2 C py
Vector 276 Occ=0.000000D+00 E= 3.702834D+00
MO Center= -1.1D+00, 1.4D+00, 1.8D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.492130 6 C s 126 -2.093111 5 C s
127 1.830962 5 C px 97 1.425475 4 C s
54 1.220635 2 C dxy 300 -1.217360 11 O s
184 -1.031586 7 C s 157 1.002120 6 C py
68 -0.951051 3 C s 161 0.920036 6 C py
Vector 277 Occ=0.000000D+00 E= 3.751626D+00
MO Center= 3.0D-01, 1.1D+00, 2.7D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.257678 6 C s 184 -1.895278 7 C s
39 1.867315 2 C s 68 -1.581454 3 C s
126 -1.556924 5 C s 57 -1.381035 2 C dyz
144 1.351418 5 C dyz 97 1.277305 4 C s
72 -1.080744 3 C s 173 1.084917 6 C dyz
Vector 278 Occ=0.000000D+00 E= 3.760137D+00
MO Center= 2.5D-01, -1.2D-01, -4.7D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -3.116132 3 C s 102 -3.097001 4 C px
54 2.967344 2 C dxy 69 2.376704 3 C px
132 2.337832 5 C py 43 -2.209358 2 C s
130 2.194029 5 C s 97 -2.157387 4 C s
41 2.012915 2 C py 186 1.988549 7 C py
Vector 279 Occ=0.000000D+00 E= 3.829181D+00
MO Center= -3.0D-01, 5.6D-01, 3.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 19.479409 6 C s 126 -18.995095 5 C s
39 18.400042 2 C s 184 -18.042063 7 C s
97 15.695594 4 C s 68 -15.583027 3 C s
40 6.832558 2 C px 127 6.702040 5 C px
70 6.007398 3 C py 99 -6.007162 4 C py
Vector 280 Occ=0.000000D+00 E= 3.850419D+00
MO Center= -3.8D-01, 2.6D+00, 7.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -1.329945 6 C s 126 1.275565 5 C s
39 -1.142406 2 C s 68 1.048450 3 C s
184 0.977407 7 C s 275 0.853905 10 O s
346 -0.809072 14 H pz 336 -0.778978 13 H pz
97 -0.773213 4 C s 349 0.677409 14 H pz
Vector 281 Occ=0.000000D+00 E= 3.866019D+00
MO Center= 1.0D-01, 3.2D-01, -5.5D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -8.539028 6 C s 126 8.296544 5 C s
39 -7.066980 2 C s 68 6.721415 3 C s
184 6.362163 7 C s 97 -6.069681 4 C s
127 -4.803768 5 C px 112 -4.493438 4 C dxy
72 4.431115 3 C s 157 -4.270744 6 C py
Vector 282 Occ=0.000000D+00 E= 3.898130D+00
MO Center= -7.9D-01, 2.0D+00, 1.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.895487 2 C s 101 -0.848236 4 C s
86 0.798068 3 C dyz 336 0.792947 13 H pz
339 -0.750049 13 H pz 346 -0.642629 14 H pz
349 0.623067 14 H pz 80 -0.603148 3 C dyz
112 -0.586256 4 C dxy 202 0.567431 7 C dyz
Vector 283 Occ=0.000000D+00 E= 3.911972D+00
MO Center= -7.9D-01, -8.1D-02, 1.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.011837 4 C s 83 1.904603 3 C dxy
72 1.876295 3 C s 112 1.844039 4 C dxy
126 -1.630357 5 C s 43 -1.485005 2 C s
199 -1.357725 7 C dxy 130 -1.140129 5 C s
300 -1.125668 11 O s 39 1.075255 2 C s
Vector 284 Occ=0.000000D+00 E= 3.921479D+00
MO Center= 4.6D-01, 1.1D+00, -1.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.278033 4 C s 43 -4.126658 2 C s
72 4.119679 3 C s 83 3.113665 3 C dxy
97 -2.719484 4 C s 199 -2.562521 7 C dxy
130 -2.468138 5 C s 112 2.390832 4 C dxy
45 -2.349137 2 C py 184 1.886128 7 C s
Vector 285 Occ=0.000000D+00 E= 3.932097D+00
MO Center= -1.6D+00, 1.0D+00, 2.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.213023 3 C s 101 5.565037 4 C s
130 -5.024506 5 C s 132 -3.684807 5 C py
159 -3.469835 6 C s 68 -3.290060 3 C s
43 -3.265869 2 C s 112 -2.673234 4 C dxy
184 2.656997 7 C s 126 2.436436 5 C s
Vector 286 Occ=0.000000D+00 E= 3.976757D+00
MO Center= -1.2D+00, 9.4D-01, 1.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.360462 3 C s 184 5.028437 7 C s
39 -4.300160 2 C s 64 -3.906021 3 C s
155 -3.446330 6 C s 331 3.269918 13 H s
97 -3.195486 4 C s 82 -2.782478 3 C dxx
180 -2.536866 7 C s 70 -2.503861 3 C py
Vector 287 Occ=0.000000D+00 E= 3.988599D+00
MO Center= -6.1D-01, 1.0D+00, 9.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.575727 7 C s 97 -3.431934 4 C s
341 -3.371634 14 H s 180 -3.004050 7 C s
112 2.709766 4 C dxy 351 2.696440 15 H s
93 2.503606 4 C s 114 2.509619 4 C dyy
331 -2.499479 13 H s 201 -2.361000 7 C dyy
Vector 288 Occ=0.000000D+00 E= 4.017103D+00
MO Center= 1.9D-01, 9.7D-01, 1.5D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -7.483169 6 C s 126 7.116919 5 C s
97 -3.535435 4 C s 83 2.913146 3 C dxy
68 2.891740 3 C s 157 -2.599328 6 C py
184 2.563086 7 C s 72 2.423071 3 C s
331 2.424451 13 H s 341 -2.331836 14 H s
Vector 289 Occ=0.000000D+00 E= 4.047035D+00
MO Center= -3.1D-01, 6.3D-01, 5.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.887518 4 C s 68 -6.472899 3 C s
126 -5.867588 5 C s 43 4.623061 2 C s
341 4.346419 14 H s 351 4.291287 15 H s
331 -4.165446 13 H s 114 -3.879012 4 C dyy
85 3.705953 3 C dyy 112 -3.673452 4 C dxy
Vector 290 Occ=0.000000D+00 E= 4.081297D+00
MO Center= -1.2D+00, 5.8D-01, 1.8D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.556069 2 C s 101 -4.200524 4 C s
73 3.386700 3 C px 155 2.831640 6 C s
102 2.410756 4 C px 130 -2.155053 5 C s
39 -2.116510 2 C s 45 2.055112 2 C py
170 -1.846000 6 C dxy 72 1.673465 3 C s
Vector 291 Occ=0.000000D+00 E= 4.133652D+00
MO Center= -4.9D-01, 1.2D+00, 8.8D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -8.999785 3 C s 39 8.625392 2 C s
184 -3.528619 7 C s 40 3.204401 2 C px
35 -3.076883 2 C s 97 2.432342 4 C s
83 2.393767 3 C dxy 70 2.370936 3 C py
126 2.220380 5 C s 56 -2.194238 2 C dyy
Vector 292 Occ=0.000000D+00 E= 4.158387D+00
MO Center= -2.8D-01, 8.3D-01, 6.0D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.806693 4 C s 184 -4.771260 7 C s
180 4.320371 7 C s 68 -4.152697 3 C s
64 4.090821 3 C s 93 -3.939623 4 C s
201 3.737710 7 C dyy 85 3.462490 3 C dyy
53 -3.316104 2 C dxx 114 -3.190214 4 C dyy
Vector 293 Occ=0.000000D+00 E= 4.163009D+00
MO Center= 1.3D+00, 1.1D+00, -1.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.525410 3 C s 97 -6.897653 4 C s
43 6.396358 2 C s 72 5.477573 3 C s
101 -5.459819 4 C s 102 5.266909 4 C px
130 -4.939248 5 C s 39 -4.749840 2 C s
73 4.556526 3 C px 126 3.166824 5 C s
Vector 294 Occ=0.000000D+00 E= 4.205805D+00
MO Center= -3.2D-01, 6.3D-01, 6.5D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.401381 4 C s 43 6.513908 2 C s
101 -6.280946 4 C s 112 5.195303 4 C dxy
126 -4.769968 5 C s 73 3.715372 3 C px
83 3.664367 3 C dxy 341 -3.589162 14 H s
102 3.368107 4 C px 184 3.292142 7 C s
Vector 295 Occ=0.000000D+00 E= 4.223970D+00
MO Center= -8.7D-01, 2.2D+00, 1.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.882300 6 C s 98 -6.726865 4 C px
69 -6.196343 3 C px 128 5.007483 5 C py
97 4.702382 4 C s 68 -4.387136 3 C s
41 -3.278964 2 C py 184 -3.243232 7 C s
10 3.004645 1 O s 341 2.617488 14 H s
Vector 296 Occ=0.000000D+00 E= 4.245005D+00
MO Center= -7.1D-01, 1.1D+00, 1.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.420010 7 C s 41 4.545202 2 C py
39 -3.291635 2 C s 69 2.974081 3 C px
300 2.749325 11 O s 127 -2.572966 5 C px
98 2.507761 4 C px 186 2.233933 7 C py
72 -2.201509 3 C s 185 -2.043981 7 C px
Vector 297 Occ=0.000000D+00 E= 4.315036D+00
MO Center= 2.4D-02, -3.2D-01, 1.5D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 3.503767 5 C px 56 3.473742 2 C dyy
97 3.041760 4 C s 156 -2.776963 6 C px
199 2.551569 7 C dxy 126 -2.414898 5 C s
155 2.307134 6 C s 72 -2.171200 3 C s
35 2.101916 2 C s 198 -2.054948 7 C dxx
Vector 298 Occ=0.000000D+00 E= 4.394397D+00
MO Center= -5.2D-01, -6.3D-01, 7.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 8.025154 6 C px 185 7.645246 7 C px
128 6.834140 5 C py 41 -6.471958 2 C py
72 5.308926 3 C s 130 -4.320332 5 C s
155 -4.286583 6 C s 69 -3.936095 3 C px
98 -3.589647 4 C px 102 3.523688 4 C px
Vector 299 Occ=0.000000D+00 E= 4.506713D+00
MO Center= -1.9D-01, 5.9D-01, 3.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 -6.951062 5 C dyy 56 6.733416 2 C dyy
170 6.750614 6 C dxy 93 6.029534 4 C s
199 5.992116 7 C dxy 64 -5.953273 3 C s
126 5.768780 5 C s 169 5.782006 6 C dxx
111 5.550513 4 C dxx 82 -5.431447 3 C dxx
Vector 300 Occ=0.000000D+00 E= 4.567036D+00
MO Center= -3.7D-01, 3.9D-01, 5.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.217659 7 C s 331 4.751912 13 H s
199 4.604588 7 C dxy 351 -4.608701 15 H s
126 3.698301 5 C s 39 -3.638211 2 C s
97 -3.239164 4 C s 170 3.215071 6 C dxy
85 -3.027551 3 C dyy 83 2.921111 3 C dxy
Vector 301 Occ=0.000000D+00 E= 4.637051D+00
MO Center= 4.8D-01, -5.1D-01, -7.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 3.156696 8 N s 112 2.957508 4 C dxy
97 2.756628 4 C s 341 -2.184624 14 H s
180 2.054787 7 C s 169 -2.035667 6 C dxx
143 1.969616 5 C dyy 184 -1.875817 7 C s
198 1.756864 7 C dxx 172 -1.682588 6 C dyy
Vector 302 Occ=0.000000D+00 E= 4.712658D+00
MO Center= -5.0D-02, 4.9D-01, 3.0D-04, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.332497 4 C s 341 -3.506431 14 H s
127 3.394805 5 C px 184 -3.352786 7 C s
112 3.081805 4 C dxy 68 -3.043187 3 C s
331 2.932828 13 H s 114 2.829887 4 C dyy
83 2.622999 3 C dxy 155 2.570339 6 C s
Vector 303 Occ=0.000000D+00 E= 4.762504D+00
MO Center= 4.4D-01, -9.0D-01, -7.3D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.311683 5 C s 213 -4.258529 8 N s
184 3.878321 7 C s 157 -3.397090 6 C py
39 -2.762712 2 C s 97 -2.654723 4 C s
186 2.304468 7 C py 127 -2.021970 5 C px
155 -1.870127 6 C s 68 1.857115 3 C s
Vector 304 Occ=0.000000D+00 E= 4.796596D+00
MO Center= 8.9D-01, -1.7D+00, -1.5D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.927855 7 C s 156 3.640826 6 C px
126 -2.637534 5 C s 128 2.259880 5 C py
39 -2.119302 2 C s 185 2.118284 7 C px
40 -1.597548 2 C px 225 1.535950 8 N dyz
231 -1.523827 8 N dyz 68 1.466982 3 C s
Vector 305 Occ=0.000000D+00 E= 4.836083D+00
MO Center= -1.2D-01, 3.7D-01, 1.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 3.428016 7 C dxy 43 3.162277 2 C s
170 3.009374 6 C dxy 102 2.799235 4 C px
72 2.635680 3 C s 351 -2.296729 15 H s
68 2.074186 3 C s 132 -1.926807 5 C py
73 1.832668 3 C px 101 -1.820646 4 C s
Vector 306 Occ=0.000000D+00 E= 4.881149D+00
MO Center= 5.0D-01, -6.0D-01, -7.9D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.352794 3 C s 126 1.212951 5 C s
155 -1.060936 6 C s 102 1.040156 4 C px
130 -1.015999 5 C s 68 1.004538 3 C s
299 0.842044 11 O pz 132 -0.784611 5 C py
133 -0.752987 5 C pz 9 0.723141 1 O pz
Vector 307 Occ=0.000000D+00 E= 4.914632D+00
MO Center= -2.1D+00, 1.9D-01, 2.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 1.492896 10 O s 246 -1.463798 9 O s
9 1.390642 1 O pz 72 -1.189161 3 C s
218 1.193645 8 N px 5 -1.103616 1 O pz
13 -1.013206 1 O pz 46 -1.004115 2 C pz
132 0.871286 5 C py 220 -0.873799 8 N pz
Vector 308 Occ=0.000000D+00 E= 4.930161D+00
MO Center= 1.6D+00, -9.4D-01, -2.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.712142 8 N px 246 -1.504149 9 O s
275 1.489708 10 O s 184 1.212925 7 C s
162 1.161526 6 C pz 101 1.111760 4 C s
133 -1.078446 5 C pz 160 -1.077505 6 C px
43 -1.029003 2 C s 299 1.011199 11 O pz
Vector 309 Occ=0.000000D+00 E= 4.935735D+00
MO Center= 6.6D-01, -2.2D+00, 2.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.501376 3 C s 217 3.273366 8 N s
130 -3.107242 5 C s 161 2.291006 6 C py
132 -2.251912 5 C py 102 2.065269 4 C px
73 2.019142 3 C px 246 -1.975358 9 O s
160 -1.918626 6 C px 159 -1.906295 6 C s
Vector 310 Occ=0.000000D+00 E= 4.956220D+00
MO Center= 1.7D+00, -1.2D+00, -5.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.442588 3 C s 130 -3.708241 5 C s
101 3.148281 4 C s 132 -2.809568 5 C py
159 -2.751554 6 C s 217 2.625412 8 N s
275 -1.913122 10 O s 160 -1.868689 6 C px
188 -1.701871 7 C s 199 -1.688342 7 C dxy
Vector 311 Occ=0.000000D+00 E= 5.003093D+00
MO Center= -9.6D-01, -2.7D-01, 1.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.225412 2 C s 101 -2.121237 4 C s
54 1.766058 2 C dxy 64 -1.521288 3 C s
97 -1.518329 4 C s 182 1.427001 7 C py
190 -1.420487 7 C py 85 -1.305740 3 C dyy
68 1.293453 3 C s 45 1.252430 2 C py
Vector 312 Occ=0.000000D+00 E= 5.023655D+00
MO Center= 7.9D-01, -1.5D+00, -1.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.817131 8 N s 170 -3.462110 6 C dxy
213 -3.066531 8 N s 157 -2.666677 6 C py
72 -2.553054 3 C s 43 -2.186903 2 C s
246 -2.151080 9 O s 73 -2.051591 3 C px
199 -2.009876 7 C dxy 351 1.984309 15 H s
Vector 313 Occ=0.000000D+00 E= 5.047063D+00
MO Center= -3.6D-01, 1.9D+00, 7.0D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 3.348750 3 C dxy 112 3.150048 4 C dxy
184 -2.543393 7 C s 331 1.983705 13 H s
341 -1.897237 14 H s 114 1.867250 4 C dyy
155 1.818384 6 C s 85 -1.802112 3 C dyy
72 1.742772 3 C s 156 -1.729607 6 C px
Vector 314 Occ=0.000000D+00 E= 5.168772D+00
MO Center= 6.5D-01, -3.3D-01, -1.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.158508 8 N s 126 -4.557419 5 C s
170 -4.391544 6 C dxy 184 -4.331795 7 C s
155 4.207441 6 C s 97 3.045466 4 C s
124 -2.904158 5 C py 217 -2.909618 8 N s
151 -2.778616 6 C s 141 2.525210 5 C dxy
Vector 315 Occ=0.000000D+00 E= 5.189125D+00
MO Center= -4.2D-01, 9.5D-02, 7.4D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 3.803923 8 N s 54 -2.939633 2 C dxy
37 -2.792349 2 C py 169 -2.664910 6 C dxx
181 2.605120 7 C px 217 -2.315522 8 N s
152 2.279662 6 C px 126 -2.111803 5 C s
141 -2.033173 5 C dxy 198 1.982589 7 C dxx
Vector 316 Occ=0.000000D+00 E= 5.347235D+00
MO Center= 1.2D+00, -1.7D+00, -3.5D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.618737 5 C s 228 3.432408 8 N dxy
213 -3.016179 8 N s 157 -2.879368 6 C py
155 -2.325819 6 C s 215 -2.277675 8 N py
172 2.112839 6 C dyy 231 -1.958416 8 N dyz
184 1.860796 7 C s 151 1.710155 6 C s
Vector 317 Occ=0.000000D+00 E= 5.365052D+00
MO Center= 7.0D-01, -1.9D+00, 2.2D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.521526 7 C s 155 -2.426983 6 C s
157 -2.432764 6 C py 169 2.409778 6 C dxx
213 -2.369395 8 N s 170 -2.338430 6 C dxy
127 -2.216729 5 C px 97 -2.047310 4 C s
180 -2.000471 7 C s 230 -1.929515 8 N dyy
Vector 318 Occ=0.000000D+00 E= 5.593591D+00
MO Center= -2.0D+00, 8.5D-01, 2.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.552278 7 C s 40 -2.154449 2 C px
53 -2.016060 2 C dxx 83 -1.618686 3 C dxy
199 1.584113 7 C dxy 8 1.533545 1 O py
331 -1.339561 13 H s 39 -1.310887 2 C s
321 -1.184188 12 H s 68 1.165019 3 C s
Vector 319 Occ=0.000000D+00 E= 5.664941D+00
MO Center= 1.2D+00, 8.4D-01, -1.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.087604 6 C s 184 -5.937220 7 C s
126 -4.442136 5 C s 157 3.894049 6 C py
127 3.791519 5 C px 97 3.508416 4 C s
39 3.193014 2 C s 186 -3.130559 7 C py
68 -2.950463 3 C s 170 -2.719443 6 C dxy
Vector 320 Occ=0.000000D+00 E= 6.050847D+00
MO Center= -9.2D-01, 7.6D-01, 1.4D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.289340 3 C s 101 3.683598 4 C s
130 -2.914219 5 C s 43 -2.638006 2 C s
155 -2.394151 6 C s 132 -2.103933 5 C py
127 -1.982308 5 C px 97 -1.905784 4 C s
45 -1.888291 2 C py 159 -1.780101 6 C s
Vector 321 Occ=0.000000D+00 E= 6.117428D+00
MO Center= 2.3D-02, 7.4D-01, 1.1D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -3.551485 4 C s 68 3.494263 3 C s
112 -3.337990 4 C dxy 83 -3.206948 3 C dxy
184 3.016187 7 C s 199 2.853691 7 C dxy
143 -2.796305 5 C dyy 170 2.732848 6 C dxy
56 2.712247 2 C dyy 155 -2.452857 6 C s
Vector 322 Occ=0.000000D+00 E= 6.142045D+00
MO Center= 1.0D+00, -1.9D+00, -1.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.265025 4 C s 184 -2.207383 7 C s
155 2.128483 6 C s 213 -2.111914 8 N s
126 -2.095774 5 C s 170 -1.941929 6 C dxy
143 1.882722 5 C dyy 39 1.716633 2 C s
209 1.652031 8 N s 169 -1.628541 6 C dxx
Vector 323 Occ=0.000000D+00 E= 6.293464D+00
MO Center= 1.2D+00, -2.1D+00, -2.4D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 1.766094 8 N px 212 -1.633093 8 N pz
258 1.416028 9 O dxz 246 -1.399116 9 O s
275 1.361841 10 O s 239 1.298357 9 O px
289 -1.034270 10 O dyz 231 1.026484 8 N dyz
269 1.015942 10 O py 214 1.009353 8 N px
Vector 324 Occ=0.000000D+00 E= 6.629710D+00
MO Center= 1.0D+00, -2.3D+00, -7.0D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -1.430888 7 C s 39 1.336491 2 C s
126 -1.329501 5 C s 157 1.328232 6 C py
213 1.181746 8 N s 186 -0.885393 7 C py
97 0.824344 4 C s 127 0.809133 5 C px
254 0.782188 9 O dyz 251 0.762235 9 O dxy
Vector 325 Occ=0.000000D+00 E= 6.666987D+00
MO Center= 1.3D+00, -2.1D+00, -3.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.556816 3 C s 130 -1.302650 5 C s
156 1.169576 6 C px 254 -1.162456 9 O dyz
126 -1.016648 5 C s 251 -0.889039 9 O dxy
132 -0.878916 5 C py 184 0.879977 7 C s
102 0.870105 4 C px 170 -0.799409 6 C dxy
Vector 326 Occ=0.000000D+00 E= 6.705880D+00
MO Center= 1.4D+00, -2.0D+00, -4.4D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.829687 8 N s 213 1.330282 8 N s
157 1.203802 6 C py 156 -1.122161 6 C px
72 -1.082616 3 C s 184 -1.076260 7 C s
215 0.800461 8 N py 253 -0.788425 9 O dyy
161 0.767946 6 C py 281 0.709784 10 O dxz
Vector 327 Occ=0.000000D+00 E= 6.712984D+00
MO Center= 9.2D-01, -2.3D+00, 7.7D-03, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.168961 7 C s 39 -1.770536 2 C s
72 -1.207317 3 C s 280 1.129182 10 O dxy
214 -1.106098 8 N px 242 1.058356 9 O s
216 0.977943 8 N pz 186 0.969707 7 C py
126 -0.933026 5 C s 271 -0.920416 10 O s
Vector 328 Occ=0.000000D+00 E= 6.739342D+00
MO Center= -1.4D+00, 6.7D-01, 2.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.604893 1 O dyz 312 1.081749 11 O dyz
28 -0.975975 1 O dyz 318 -0.658384 11 O dyz
72 0.402892 3 C s 57 0.365524 2 C dyz
102 0.315468 4 C px 130 -0.313170 5 C s
217 0.297670 8 N s 132 -0.285816 5 C py
Vector 329 Occ=0.000000D+00 E= 6.761121D+00
MO Center= 5.5D-01, 7.1D-01, -5.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
312 1.590721 11 O dyz 22 -1.112659 1 O dyz
318 -0.994650 11 O dyz 72 0.765008 3 C s
28 0.693366 1 O dyz 130 -0.574422 5 C s
144 0.508724 5 C dyz 132 -0.475165 5 C py
102 0.457933 4 C px 57 -0.393127 2 C dyz
Vector 330 Occ=0.000000D+00 E= 6.805443D+00
MO Center= -2.0D+00, 7.2D-01, 2.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.712743 1 O dxz 26 -1.140943 1 O dxz
310 -0.883548 11 O dxz 55 -0.634054 2 C dxz
316 0.586839 11 O dxz 142 0.328136 5 C dxz
184 0.294253 7 C s 13 -0.266130 1 O pz
86 -0.237990 3 C dyz 18 0.228762 1 O dxx
Vector 331 Occ=0.000000D+00 E= 6.822836D+00
MO Center= 1.2D+00, -1.8D+00, -1.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.954113 2 C s 170 -0.887106 6 C dxy
283 -0.823171 10 O dyz 280 -0.802332 10 O dxy
184 -0.758604 7 C s 213 0.728909 8 N s
310 0.667328 11 O dxz 289 0.630187 10 O dyz
250 -0.607976 9 O dxx 199 -0.595373 7 C dxy
Vector 332 Occ=0.000000D+00 E= 6.828216D+00
MO Center= 1.2D+00, 3.1D-01, -1.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 1.602425 11 O dxz 316 -1.100986 11 O dxz
20 0.824796 1 O dxz 142 -0.769706 5 C dxz
170 0.574046 6 C dxy 26 -0.569659 1 O dxz
199 0.410937 7 C dxy 72 0.407343 3 C s
155 0.395448 6 C s 55 -0.377662 2 C dxz
Vector 333 Occ=0.000000D+00 E= 6.867593D+00
MO Center= 1.1D+00, -2.2D+00, -1.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.419506 5 C s 156 -2.357112 6 C px
184 -2.095939 7 C s 128 -1.546314 5 C py
157 -1.529189 6 C py 185 -1.176407 7 C px
72 1.137729 3 C s 101 0.954038 4 C s
214 0.928456 8 N px 280 0.731979 10 O dxy
Vector 334 Occ=0.000000D+00 E= 6.924335D+00
MO Center= 1.2D+00, -2.2D+00, -2.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.839683 7 C s 156 1.482711 6 C px
251 -0.940127 9 O dxy 126 -0.897993 5 C s
281 -0.875370 10 O dxz 128 0.845259 5 C py
185 0.815771 7 C px 254 0.747936 9 O dyz
101 -0.697541 4 C s 257 0.658350 9 O dxy
Vector 335 Occ=0.000000D+00 E= 7.047635D+00
MO Center= 1.2D+00, -2.2D+00, -2.0D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.298343 8 N s 157 1.850702 6 C py
215 1.822604 8 N py 184 -1.199300 7 C s
251 -1.082516 9 O dxy 126 -1.061113 5 C s
257 1.026911 9 O dxy 156 -1.003383 6 C px
186 -0.941720 7 C py 39 0.888018 2 C s
Vector 336 Occ=0.000000D+00 E= 7.104669D+00
MO Center= -1.5D+00, 7.0D-01, 2.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.219447 1 O s 101 -2.582069 4 C s
72 -2.394286 3 C s 300 2.231115 11 O s
54 1.920304 2 C dxy 43 1.766024 2 C s
12 1.713173 1 O py 184 -1.711625 7 C s
321 -1.435051 12 H s 130 1.421898 5 C s
Vector 337 Occ=0.000000D+00 E= 7.157807D+00
MO Center= 6.9D-01, 6.8D-01, -7.7D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.349799 11 O s 155 -3.572798 6 C s
72 -2.944049 3 C s 184 2.897273 7 C s
10 -2.521355 1 O s 141 -2.238301 5 C dxy
302 2.004120 11 O py 132 1.977662 5 C py
130 1.957966 5 C s 98 1.837232 4 C px
Vector 338 Occ=0.000000D+00 E= 7.256772D+00
MO Center= -9.4D-01, -1.2D-01, 3.4D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.351319 1 O s 72 -3.505792 3 C s
130 2.501288 5 C s 40 2.445120 2 C px
242 2.336111 9 O s 300 2.290523 11 O s
68 -2.079808 3 C s 101 -2.058266 4 C s
213 -1.918559 8 N s 35 -1.906455 2 C s
Vector 339 Occ=0.000000D+00 E= 7.258961D+00
MO Center= 1.0D+00, -1.9D+00, 2.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.116611 10 O s 300 3.055927 11 O s
242 -2.890561 9 O s 97 -2.074279 4 C s
155 -2.078962 6 C s 214 2.078340 8 N px
126 2.009335 5 C s 216 -1.860468 8 N pz
127 -1.773280 5 C px 273 1.502991 10 O py
Vector 340 Occ=0.000000D+00 E= 7.271559D+00
MO Center= -2.3D-01, -1.3D-01, -1.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.931275 1 O s 68 -3.535606 3 C s
155 3.072078 6 C s 184 -3.086490 7 C s
242 -2.818644 9 O s 97 2.663572 4 C s
300 -2.581615 11 O s 35 -2.362157 2 C s
40 2.319956 2 C px 39 2.159270 2 C s
Vector 341 Occ=0.000000D+00 E= 7.285851D+00
MO Center= 1.6D+00, -6.2D-01, -1.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.108344 11 O s 127 -4.725244 5 C px
97 -4.648829 4 C s 126 4.139950 5 C s
184 3.739873 7 C s 157 -3.596567 6 C py
155 -3.027192 6 C s 271 -2.762854 10 O s
156 2.539158 6 C px 215 -2.520602 8 N py
Vector 342 Occ=0.000000D+00 E= 7.364148D+00
MO Center= -1.4D+00, 7.0D-01, 1.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.928714 1 O px 127 -1.767465 5 C px
40 1.609279 2 C px 97 -1.598709 4 C s
68 -1.580272 3 C s 321 1.496091 12 H s
101 1.469475 4 C s 301 -1.465447 11 O px
53 -1.441474 2 C dxx 43 -1.413342 2 C s
Vector 343 Occ=0.000000D+00 E= 7.383717D+00
MO Center= 5.5D-01, 6.1D-01, -7.4D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.639605 3 C s 97 -2.645053 4 C s
68 2.359757 3 C s 43 2.337618 2 C s
130 -2.211450 5 C s 102 2.145630 4 C px
73 1.894984 3 C px 301 -1.827417 11 O px
127 -1.782358 5 C px 40 -1.667439 2 C px
Vector 344 Occ=0.000000D+00 E= 8.467699D+00
MO Center= -4.7D-01, 1.0D+00, 7.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.767742 3 C s 39 3.427835 2 C s
93 3.237740 4 C s 180 2.992418 7 C s
122 2.697756 5 C s 217 -2.571597 8 N s
155 2.430879 6 C s 35 2.403833 2 C s
126 2.393446 5 C s 97 2.349272 4 C s
Vector 345 Occ=0.000000D+00 E= 8.581100D+00
MO Center= -3.7D-01, 8.1D-01, 6.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.287709 2 C s 126 -4.231400 5 C s
122 -3.618656 5 C s 35 3.487852 2 C s
93 -2.957796 4 C s 180 2.739586 7 C s
140 1.929769 5 C dxx 64 1.898762 3 C s
139 1.899432 5 C dzz 134 1.885474 5 C dxx
Vector 346 Occ=0.000000D+00 E= 8.589054D+00
MO Center= -3.7D-01, 5.7D-01, 5.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.016767 6 C s 151 3.773326 6 C s
180 3.537440 7 C s 64 -3.286944 3 C s
68 -2.828730 3 C s 93 -2.834805 4 C s
217 -2.807585 8 N s 184 2.011124 7 C s
97 -1.898998 4 C s 168 -1.898579 6 C dzz
Vector 347 Occ=0.000000D+00 E= 8.799455D+00
MO Center= -4.3D-01, 7.5D-01, 6.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.446802 5 C s 39 5.724161 2 C s
155 -4.389277 6 C s 68 -3.655674 3 C s
35 3.188206 2 C s 122 2.913047 5 C s
97 -2.267832 4 C s 151 -2.228833 6 C s
53 -2.184407 2 C dxx 64 -2.144119 3 C s
Vector 348 Occ=0.000000D+00 E= 8.815796D+00
MO Center= -4.1D-01, 8.6D-01, 6.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.713958 4 C s 184 5.445237 7 C s
68 -4.606542 3 C s 155 -4.134311 6 C s
180 3.131140 7 C s 93 3.095195 4 C s
43 2.753683 2 C s 64 -2.531188 3 C s
101 -2.411944 4 C s 151 -2.350950 6 C s
Vector 349 Occ=0.000000D+00 E= 8.937504D+00
MO Center= -4.5D-01, 6.9D-01, 7.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.900736 7 C s 39 7.685882 2 C s
155 7.719099 6 C s 126 -7.543845 5 C s
97 7.382235 4 C s 68 -7.189610 3 C s
180 -2.218485 7 C s 151 1.974097 6 C s
93 1.889345 4 C s 64 -1.853269 3 C s
Vector 350 Occ=0.000000D+00 E= 1.258167D+01
MO Center= 9.2D-01, -1.7D+00, -1.5D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.905078 8 N s 209 6.870414 8 N s
226 -3.235936 8 N dzz 221 -3.219835 8 N dxx
224 -3.229756 8 N dyy 227 -2.647422 8 N dxx
230 -2.618207 8 N dyy 232 -2.594072 8 N dzz
205 -1.850291 8 N s 217 -1.067207 8 N s
Vector 351 Occ=0.000000D+00 E= 1.760270D+01
MO Center= -1.6D+00, -2.5D-01, 2.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.067852 1 O s 10 5.429213 1 O s
267 -3.192706 10 O s 217 -3.060451 8 N s
238 -2.896880 9 O s 271 -2.860849 10 O s
242 -2.683837 9 O s 18 -2.650742 1 O dxx
21 -2.636494 1 O dyy 23 -2.649274 1 O dzz
Vector 352 Occ=0.000000D+00 E= 1.762852D+01
MO Center= -2.8D-01, -1.2D+00, -1.8D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.832071 8 N s 238 4.513868 9 O s
6 4.463651 1 O s 242 4.205990 9 O s
267 4.177398 10 O s 10 3.984447 1 O s
271 3.915870 10 O s 246 -3.380850 9 O s
275 -3.179980 10 O s 72 3.044352 3 C s
Vector 353 Occ=0.000000D+00 E= 1.766134D+01
MO Center= 2.2D+00, 6.7D-01, -2.5D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 7.340283 11 O s 300 7.255456 11 O s
126 4.048459 5 C s 155 -3.417315 6 C s
308 -3.254279 11 O dxx 313 -3.247145 11 O dzz
311 -3.226500 11 O dyy 97 -3.183062 4 C s
127 -2.846142 5 C px 317 -2.801626 11 O dyy
Vector 354 Occ=0.000000D+00 E= 1.783348D+01
MO Center= 1.2D+00, -2.2D+00, -2.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.508966 9 O s 275 -6.506499 10 O s
242 -5.766131 9 O s 271 5.783757 10 O s
238 -5.245741 9 O s 267 5.243246 10 O s
218 -3.247919 8 N px 220 2.962876 8 N pz
250 2.350518 9 O dxx 253 2.345117 9 O dyy
Vector 355 Occ=0.000000D+00 E= 3.457186D+01
MO Center= -4.4D-01, 1.1D+00, 7.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.524678 4 C s 39 4.177438 2 C s
64 3.459885 3 C s 155 3.475517 6 C s
93 3.311965 4 C s 101 -2.962557 4 C s
180 2.928351 7 C s 43 2.798223 2 C s
217 -2.683164 8 N s 89 -2.507727 4 C s
Vector 356 Occ=0.000000D+00 E= 3.550562D+01
MO Center= -8.6D-01, 1.2D+00, 1.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.731669 3 C s 184 -5.727631 7 C s
97 -4.983610 4 C s 64 4.026182 3 C s
155 3.624304 6 C s 60 -3.314832 3 C s
43 -3.108876 2 C s 180 -2.799272 7 C s
85 -2.752301 3 C dyy 101 2.570909 4 C s
Vector 357 Occ=0.000000D+00 E= 3.566287D+01
MO Center= -7.3D-01, 1.2D+00, 1.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.021486 2 C s 97 -4.076687 4 C s
126 3.731906 5 C s 35 3.595550 2 C s
93 -3.396629 4 C s 68 -3.185628 3 C s
31 -3.122772 2 C s 53 -2.599495 2 C dxx
89 2.566291 4 C s 184 -2.300544 7 C s
Vector 358 Occ=0.000000D+00 E= 3.573929D+01
MO Center= 1.3D-01, 4.2D-01, -1.0D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.855464 5 C s 155 -5.381438 6 C s
180 -4.066634 7 C s 122 3.605002 5 C s
118 -3.141554 5 C s 93 2.724811 4 C s
176 2.565356 7 C s 140 -2.540138 5 C dxx
143 -2.540480 5 C dyy 145 -2.157094 5 C dzz
Vector 359 Occ=0.000000D+00 E= 3.590482D+01
MO Center= -2.8D-01, 2.4D-01, 4.0D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -5.011858 6 C s 39 4.685700 2 C s
151 -4.511880 6 C s 35 3.430603 2 C s
147 3.279925 6 C s 122 -3.013462 5 C s
217 2.734503 8 N s 172 2.592025 6 C dyy
31 -2.518791 2 C s 169 2.107846 6 C dxx
Vector 360 Occ=0.000000D+00 E= 3.639139D+01
MO Center= -3.1D-01, 5.3D-01, 5.0D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.737222 6 C s 126 4.515038 5 C s
184 4.525937 7 C s 39 -3.631946 2 C s
180 3.454177 7 C s 97 -3.356644 4 C s
151 -3.322492 6 C s 122 2.994483 5 C s
93 -2.949319 4 C s 64 2.909090 3 C s
Vector 361 Occ=0.000000D+00 E= 5.067457D+01
MO Center= 9.2D-01, -1.7D+00, -1.5D-01, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.847737 8 N s 209 5.596408 8 N s
205 -4.507285 8 N s 230 -2.737593 8 N dyy
227 -2.711863 8 N dxx 204 2.649210 8 N s
226 -2.657630 8 N dzz 221 -2.634375 8 N dxx
224 -2.635751 8 N dyy 232 -2.639633 8 N dzz
Vector 362 Occ=0.000000D+00 E= 6.693738D+01
MO Center= 8.6D-01, -2.1D+00, -1.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.235722 8 N s 271 4.876301 10 O s
242 4.745650 9 O s 275 -4.029289 10 O s
246 -3.970366 9 O s 267 3.629159 10 O s
238 3.519975 9 O s 263 -3.030026 10 O s
72 2.923516 3 C s 234 -2.936863 9 O s
Vector 363 Occ=0.000000D+00 E= 6.714339D+01
MO Center= -2.5D+00, 5.5D-01, 3.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.424684 1 O s 6 4.900550 1 O s
2 -4.064119 1 O s 14 -3.080055 1 O s
217 2.935180 8 N s 43 2.794080 2 C s
39 2.669453 2 C s 1 2.524342 1 O s
24 -2.428835 1 O dxx 27 -2.382755 1 O dyy
Vector 364 Occ=0.000000D+00 E= 6.739908D+01
MO Center= 2.0D+00, 7.3D-01, -2.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.479886 11 O s 296 4.996739 11 O s
126 4.630687 5 C s 292 -4.231968 11 O s
155 -4.027940 6 C s 97 -3.906510 4 C s
127 -3.317670 5 C px 68 3.169314 3 C s
184 3.101989 7 C s 304 -2.787546 11 O s
Vector 365 Occ=0.000000D+00 E= 6.776498D+01
MO Center= 1.1D+00, -2.2D+00, -1.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -7.417856 10 O s 246 7.297074 9 O s
271 6.043491 10 O s 242 -5.988341 9 O s
218 -3.706505 8 N px 267 3.665271 10 O s
238 -3.630482 9 O s 220 3.383982 8 N pz
263 -3.138054 10 O s 234 3.108822 9 O s
center of mass
--------------
x = 0.03980951 y = -0.09369760 z = -0.00815333
moments of inertia (a.u.)
------------------
1370.457801937684 454.578008099849 259.093319583224
454.578008099849 1603.449997747251 -54.210434768093
259.093319583224 -54.210434768093 2812.865869270398
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 -0.694662 -0.347331 -0.347331 0.000000
1 0 1 0 2.599842 1.299921 1.299921 -0.000000
1 0 0 1 0.171475 0.085737 0.085737 0.000000
2 2 0 0 -43.610730 -425.335404 -425.335404 807.060079
2 1 1 0 2.320604 116.220621 116.220621 -230.120638
2 1 0 1 1.013234 68.109534 68.109534 -135.205833
2 0 2 0 -43.823273 -366.247616 -366.247616 688.671959
2 0 1 1 0.576534 -13.789748 -13.789748 28.156030
2 0 0 2 -48.626403 -44.814343 -44.814343 41.002283
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 369
number of shells: 151
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 18.0 434
C 0.70 49 15.0 434
N 0.65 49 16.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 764
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.970457 1.368725 0.820271 0.001552 0.009622 -0.000148
2 C -3.410135 1.483543 0.481797 0.004107 -0.000886 -0.000486
3 C -2.078115 3.748149 0.310610 -0.001039 -0.001256 0.000075
4 C 0.519276 3.729629 -0.033275 0.001181 -0.000440 -0.000200
5 C 1.866500 1.474807 -0.246129 -0.003202 -0.001782 0.000437
6 C 0.488160 -0.780453 -0.075542 -0.000625 0.002885 0.000366
7 C -2.107885 -0.781197 0.310826 -0.000504 -0.000330 0.000159
8 N 1.727758 -3.257833 -0.288491 0.004430 -0.006658 -0.001530
9 O 3.580001 -3.427009 -1.656111 -0.013729 -0.000462 0.010442
10 O 0.784087 -5.013747 0.896947 0.007520 0.011332 -0.008699
11 O 4.414865 1.434455 -0.529320 -0.002570 0.010076 0.001208
12 H -6.664515 3.044810 0.916169 0.002000 -0.008468 -0.000263
13 H -3.062652 5.536219 0.451372 0.003014 -0.005445 -0.000415
14 H 1.534195 5.503098 -0.139917 -0.003157 -0.005430 0.000282
15 H -3.094961 -2.556941 0.470141 0.002748 0.005938 -0.000654
16 H 5.058857 3.131386 -0.422343 -0.001726 -0.008695 -0.000572
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 70.14 |
----------------------------------------
| WALL | 0.04 | 70.23 |
----------------------------------------
no constraints, skipping 0.0000000000000000
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -586.75486355 0.0D+00 0.01717 0.00407 0.00000 0.00000 531.2
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.36800 -0.00363
2 Stretch 1 12 0.96132 -0.00859
3 Stretch 2 3 1.39326 -0.00756
4 Stretch 2 7 1.38541 -0.00724
5 Stretch 3 4 1.38651 -0.00594
6 Stretch 3 13 1.08272 -0.00624
7 Stretch 4 5 1.39451 -0.00730
8 Stretch 4 14 1.08276 -0.00629
9 Stretch 5 6 1.40158 -0.00745
10 Stretch 5 11 1.35701 -0.00436
11 Stretch 6 7 1.38890 -0.00607
12 Stretch 6 8 1.47025 -0.00456
13 Stretch 7 15 1.07840 -0.00656
14 Stretch 8 9 1.22168 -0.01717
15 Stretch 8 10 1.22730 -0.01608
16 Stretch 11 16 0.96213 -0.00876
17 Bend 1 2 3 123.21451 -0.00008
18 Bend 1 2 7 117.56578 -0.00006
19 Bend 2 1 12 110.14035 0.00135
20 Bend 2 3 4 120.26392 0.00007
21 Bend 2 3 13 120.24909 -0.00002
22 Bend 2 7 6 120.09021 -0.00020
23 Bend 2 7 15 120.51361 -0.00015
24 Bend 3 2 7 119.21953 0.00014
25 Bend 3 4 5 121.56364 -0.00013
26 Bend 3 4 14 119.50051 0.00005
27 Bend 4 3 13 119.48667 -0.00004
28 Bend 4 5 6 117.21425 -0.00004
29 Bend 4 5 11 122.03416 -0.00016
30 Bend 5 4 14 118.93584 0.00008
31 Bend 5 6 7 121.63157 0.00016
32 Bend 5 6 8 121.47488 -0.00010
33 Bend 5 11 16 109.31756 0.00141
34 Bend 6 5 11 120.72167 0.00020
35 Bend 6 7 15 119.39594 0.00035
36 Bend 6 8 9 117.95015 0.00085
37 Bend 6 8 10 117.02428 0.00042
38 Bend 7 6 8 116.89319 -0.00007
39 Bend 9 8 10 125.01236 -0.00127
40 Torsion 1 2 3 4 -179.99475 -0.00000
41 Torsion 1 2 3 13 0.20981 0.00000
42 Torsion 1 2 7 6 178.91865 0.00002
43 Torsion 1 2 7 15 -0.90399 0.00005
44 Torsion 2 3 4 5 0.74336 -0.00000
45 Torsion 2 3 4 14 -179.24465 -0.00000
46 Torsion 2 7 6 5 1.43975 -0.00002
47 Torsion 2 7 6 8 -178.77759 -0.00001
48 Torsion 3 2 1 12 -0.01146 -0.00001
49 Torsion 3 2 7 6 -1.23047 0.00003
50 Torsion 3 2 7 15 178.94689 0.00006
51 Torsion 3 4 5 6 -0.55202 0.00002
52 Torsion 3 4 5 11 -178.57485 0.00003
53 Torsion 4 3 2 7 0.16326 -0.00001
54 Torsion 4 5 6 7 -0.53695 -0.00000
55 Torsion 4 5 6 8 179.69032 -0.00000
56 Torsion 4 5 11 16 4.32642 0.00006
57 Torsion 5 4 3 13 -179.45964 -0.00001
58 Torsion 5 6 7 15 -178.73563 -0.00004
59 Torsion 5 6 8 9 -32.12978 -0.00007
60 Torsion 5 6 8 10 149.12543 -0.00001
61 Torsion 6 5 4 14 179.43605 0.00001
62 Torsion 6 5 11 16 -173.62821 0.00007
63 Torsion 7 2 1 12 179.83297 -0.00001
64 Torsion 7 2 3 13 -179.63218 -0.00000
65 Torsion 7 6 5 11 177.51333 -0.00002
66 Torsion 7 6 8 9 148.08720 -0.00008
67 Torsion 7 6 8 10 -30.65759 -0.00001
68 Torsion 8 6 5 11 -2.25940 -0.00002
69 Torsion 8 6 7 15 1.04703 -0.00004
70 Torsion 11 5 4 14 1.41322 0.00002
71 Torsion 13 3 4 14 0.55235 -0.00001
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 369
number of shells: 151
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 18.0 434
C 0.70 49 15.0 434
N 0.65 49 16.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 764
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.78139E-07
Largest S eigenvalue : 8.59623E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
6.78D-07 1.86D-06 6.24D-06 8.60D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Time after variat. SCF: 534.9
Time prior to 1st pass: 535.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250574
Stack Space remaining (MW): 62.26 62256852
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -586.7549645785 -1.18D+03 4.13D-04 9.22D-03 563.0
d= 0,ls=0.0,diis 2 -586.7556734642 -7.09D-04 1.20D-04 1.22D-03 590.8
d= 0,ls=0.0,diis 3 -586.7555630878 1.10D-04 8.16D-05 2.49D-03 619.2
d= 0,ls=0.0,diis 4 -586.7557667074 -2.04D-04 4.11D-05 2.94D-04 647.2
d= 0,ls=0.0,diis 5 -586.7557810323 -1.43D-05 2.14D-05 1.29D-04 679.2
d= 0,ls=0.0,diis 6 -586.7557930966 -1.21D-05 5.80D-06 8.16D-06 707.8
d= 0,ls=0.0,diis 7 -586.7557937934 -6.97D-07 2.25D-06 1.04D-06 736.9
Total DFT energy = -586.755793793397
One electron energy = -1983.309151277509
Coulomb energy = 875.442146505153
Exchange-Corr. energy = -74.933585405633
Nuclear repulsion energy = 596.044796384591
Numeric. integr. density = 79.999991298297
Total iterative time = 202.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.881124D+01
MO Center= 2.3D+00, 7.6D-01, -2.8D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.553296 11 O s 292 0.461803 11 O s
300 0.047657 11 O s 126 0.029397 5 C s
155 -0.026177 6 C s
Vector 2 Occ=2.000000D+00 E=-1.880720D+01
MO Center= -3.2D+00, 7.2D-01, 4.4D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.553288 1 O s 2 0.461859 1 O s
10 0.043429 1 O s
Vector 3 Occ=2.000000D+00 E=-1.878378D+01
MO Center= 1.9D+00, -1.8D+00, -8.9D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.553239 9 O s 234 0.461904 9 O s
246 -0.053733 9 O s 242 0.047789 9 O s
217 0.035680 8 N s
Vector 4 Occ=2.000000D+00 E=-1.878298D+01
MO Center= 4.1D-01, -2.7D+00, 4.8D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.553242 10 O s 263 0.461900 10 O s
275 -0.053619 10 O s 271 0.047694 10 O s
217 0.035595 8 N s 72 0.027794 3 C s
Vector 5 Occ=2.000000D+00 E=-1.420967D+01
MO Center= 9.2D-01, -1.7D+00, -1.5D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.559858 8 N s 205 0.455994 8 N s
213 0.053695 8 N s 209 0.027126 8 N s
Vector 6 Occ=2.000000D+00 E=-9.984481D+00
MO Center= 9.9D-01, 7.8D-01, -1.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565883 5 C s 118 0.450592 5 C s
126 0.057614 5 C s 122 0.040629 5 C s
Vector 7 Occ=2.000000D+00 E=-9.974074D+00
MO Center= -1.8D+00, 7.9D-01, 2.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565874 2 C s 31 0.450631 2 C s
39 0.071265 2 C s 35 0.037027 2 C s
53 -0.025441 2 C dxx
Vector 8 Occ=2.000000D+00 E=-9.960274D+00
MO Center= 2.6D-01, -4.2D-01, -4.0D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565844 6 C s 147 0.450458 6 C s
155 0.061006 6 C s 151 0.038009 6 C s
217 -0.029066 8 N s 172 -0.025771 6 C dyy
Vector 9 Occ=2.000000D+00 E=-9.925961D+00
MO Center= -1.1D+00, 2.0D+00, 1.6D-01, r^2= 8.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.557140 3 C s 60 0.443825 3 C s
88 0.098364 4 C s 89 0.078456 4 C s
68 0.043701 3 C s 64 0.042932 3 C s
155 0.027438 6 C s
Vector 10 Occ=2.000000D+00 E=-9.924816D+00
MO Center= 2.3D-01, 2.0D+00, -1.2D-02, r^2= 8.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.557155 4 C s 89 0.443811 4 C s
59 -0.098457 3 C s 60 -0.078328 3 C s
97 0.046468 4 C s 93 0.040529 4 C s
184 0.031280 7 C s
Vector 11 Occ=2.000000D+00 E=-9.918580D+00
MO Center= -1.1D+00, -4.2D-01, 1.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565770 7 C s 176 0.450551 7 C s
180 0.045988 7 C s 101 -0.038777 4 C s
43 0.036360 2 C s 97 0.035497 4 C s
184 0.032078 7 C s
Vector 12 Occ=2.000000D+00 E=-1.122997D+00
MO Center= 1.0D+00, -2.0D+00, -1.8D-01, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.398770 8 N s 238 0.266216 9 O s
267 0.260069 10 O s 242 0.147651 9 O s
271 0.145073 10 O s 213 0.142786 8 N s
205 -0.138945 8 N s 204 -0.093224 8 N s
234 -0.090593 9 O s 217 0.089558 8 N s
Vector 13 Occ=2.000000D+00 E=-1.003654D+00
MO Center= 2.1D+00, 8.7D-01, -2.3D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.499277 11 O s 300 0.336874 11 O s
292 -0.168585 11 O s 126 0.158804 5 C s
122 0.145213 5 C s 155 -0.115567 6 C s
291 -0.110544 11 O s 127 -0.092532 5 C px
97 -0.088368 4 C s 360 0.085060 16 H s
Vector 14 Occ=2.000000D+00 E=-9.963572D-01
MO Center= -2.9D+00, 8.7D-01, 4.0D-01, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.504855 1 O s 10 0.331924 1 O s
2 -0.169989 1 O s 35 0.145156 2 C s
39 0.117280 2 C s 1 -0.111502 1 O s
320 0.086546 12 H s 184 -0.079214 7 C s
36 -0.072769 2 C px 68 -0.068026 3 C s
Vector 15 Occ=2.000000D+00 E=-9.623785D-01
MO Center= 1.1D+00, -2.0D+00, -1.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.357218 9 O s 267 -0.357822 10 O s
271 -0.234971 10 O s 242 0.232554 9 O s
210 0.143920 8 N px 212 -0.130388 8 N pz
234 -0.119891 9 O s 263 0.120249 10 O s
206 0.100418 8 N px 208 -0.090771 8 N pz
Vector 16 Occ=2.000000D+00 E=-8.148147D-01
MO Center= -2.2D-01, 4.5D-01, 3.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.264292 6 C s 180 0.207301 7 C s
93 0.178911 4 C s 122 0.178287 5 C s
64 0.176100 3 C s 35 0.158453 2 C s
296 -0.105854 11 O s 147 -0.095230 6 C s
6 -0.090911 1 O s 184 0.080011 7 C s
Vector 17 Occ=2.000000D+00 E=-7.423160D-01
MO Center= -4.1D-02, 3.3D-01, 7.0D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.259367 6 C s 64 0.246560 3 C s
93 0.223124 4 C s 211 -0.130620 8 N py
209 -0.128562 8 N s 267 0.124303 10 O s
35 0.120058 2 C s 238 0.117448 9 O s
217 0.112346 8 N s 271 0.098868 10 O s
Vector 18 Occ=2.000000D+00 E=-7.014691D-01
MO Center= -5.7D-01, 6.5D-01, 9.0D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.264909 2 C s 180 0.255858 7 C s
122 -0.241645 5 C s 93 -0.204425 4 C s
296 0.114256 11 O s 6 -0.110698 1 O s
184 0.101188 7 C s 176 -0.094509 7 C s
31 -0.091074 2 C s 43 -0.082899 2 C s
Vector 19 Occ=2.000000D+00 E=-6.468740D-01
MO Center= 1.8D-02, 2.0D-01, 2.8D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.262495 3 C s 209 0.218637 8 N s
122 -0.215615 5 C s 180 -0.154820 7 C s
267 -0.148868 10 O s 238 -0.145033 9 O s
213 0.133153 8 N s 153 -0.132391 6 C py
271 -0.130592 10 O s 211 0.125747 8 N py
Vector 20 Occ=2.000000D+00 E=-5.987130D-01
MO Center= 2.8D-01, 8.2D-01, -1.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.220841 4 C s 180 0.181464 7 C s
35 -0.175561 2 C s 122 -0.147579 5 C s
97 0.129746 4 C s 297 0.125070 11 O px
298 0.120911 11 O py 124 0.119633 5 C py
152 -0.107455 6 C px 361 0.099888 16 H s
Vector 21 Occ=2.000000D+00 E=-5.741269D-01
MO Center= -1.2D+00, 4.7D-01, 1.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.178782 8 N s 7 0.174140 1 O px
151 -0.138849 6 C s 8 -0.135927 1 O py
35 0.130503 2 C s 11 0.121978 1 O px
321 -0.121815 12 H s 93 0.121198 4 C s
64 -0.120104 3 C s 238 -0.120625 9 O s
Vector 22 Occ=2.000000D+00 E=-5.271204D-01
MO Center= 5.7D-01, 5.5D-01, -6.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.209771 3 C s 297 -0.162703 11 O px
130 -0.158842 5 C s 102 0.152831 4 C px
123 0.151790 5 C px 184 0.135856 7 C s
298 -0.134220 11 O py 180 0.120305 7 C s
301 -0.116787 11 O px 209 -0.116062 8 N s
Vector 23 Occ=2.000000D+00 E=-5.088168D-01
MO Center= 1.4D-01, -5.9D-01, 7.0D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -0.198028 10 O s 209 0.191462 8 N s
267 -0.192047 10 O s 238 -0.165620 9 O s
242 -0.166319 9 O s 151 -0.154107 6 C s
7 -0.141275 1 O px 297 -0.141307 11 O px
101 -0.127479 4 C s 180 0.121873 7 C s
Vector 24 Occ=2.000000D+00 E=-4.870562D-01
MO Center= 2.8D-01, -1.8D-01, -8.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.201345 4 C s 210 0.171355 8 N px
72 0.169542 3 C s 43 -0.150690 2 C s
212 0.140097 8 N pz 124 -0.127431 5 C py
241 0.122679 9 O pz 65 0.121543 3 C px
94 -0.119466 4 C px 37 -0.116211 2 C py
Vector 25 Occ=2.000000D+00 E=-4.729311D-01
MO Center= 3.8D-01, -7.3D-01, -8.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.204736 8 N pz 72 0.203032 3 C s
211 0.160285 8 N py 130 -0.143292 5 C s
239 0.141168 9 O px 270 0.135511 10 O pz
208 0.133844 8 N pz 216 0.124792 8 N pz
102 0.117833 4 C px 242 0.111747 9 O s
Vector 26 Occ=2.000000D+00 E=-4.630982D-01
MO Center= -4.9D-02, -8.7D-01, 9.3D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 0.204091 10 O s 267 0.181435 10 O s
212 -0.173226 8 N pz 269 -0.139451 10 O py
211 0.127982 8 N py 242 -0.118059 9 O s
208 -0.112730 8 N pz 239 -0.111498 9 O px
268 -0.108022 10 O px 36 0.103352 2 C px
Vector 27 Occ=2.000000D+00 E=-4.519517D-01
MO Center= 4.8D-01, -7.2D-01, -1.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.203991 8 N px 242 -0.198875 9 O s
238 -0.164635 9 O s 271 0.157268 10 O s
241 0.145513 9 O pz 206 0.133174 8 N px
269 -0.129996 10 O py 267 0.126614 10 O s
239 -0.121582 9 O px 65 -0.119681 3 C px
Vector 28 Occ=2.000000D+00 E=-4.185803D-01
MO Center= -2.4D-01, 1.1D+00, 5.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.206112 4 C py 341 0.187969 14 H s
91 0.144123 4 C py 182 0.142022 7 C py
340 0.142086 14 H s 351 -0.139338 15 H s
122 -0.117952 5 C s 64 -0.113440 3 C s
151 0.112235 6 C s 181 0.112063 7 C px
Vector 29 Occ=2.000000D+00 E=-4.033075D-01
MO Center= -4.9D-01, 5.3D-01, 4.7D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.176792 7 C px 152 0.163790 6 C px
177 -0.126685 7 C px 37 -0.122518 2 C py
331 0.118643 13 H s 148 0.114626 6 C px
7 -0.113954 1 O px 66 0.112444 3 C py
65 -0.098437 3 C px 122 0.090584 5 C s
Vector 30 Occ=2.000000D+00 E=-3.992744D-01
MO Center= -1.5D-01, 6.8D-01, 2.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
299 0.173288 11 O pz 125 0.172151 5 C pz
38 0.153151 2 C pz 9 0.145893 1 O pz
303 0.145463 11 O pz 13 0.123597 1 O pz
295 0.117797 11 O pz 96 0.113711 4 C pz
121 0.109447 5 C pz 67 0.108638 3 C pz
Vector 31 Occ=2.000000D+00 E=-3.871121D-01
MO Center= -7.7D-01, 4.1D-01, 1.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.188387 1 O py 10 -0.167966 1 O s
351 0.152904 15 H s 297 0.142282 11 O px
12 0.139908 1 O py 298 -0.137156 11 O py
6 -0.132788 1 O s 4 0.131419 1 O py
182 -0.127779 7 C py 186 -0.127608 7 C py
Vector 32 Occ=2.000000D+00 E=-3.710539D-01
MO Center= -6.0D-01, 7.7D-01, 9.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.239637 1 O pz 299 -0.227632 11 O pz
13 0.206140 1 O pz 303 -0.194071 11 O pz
38 0.172172 2 C pz 5 0.163257 1 O pz
295 -0.155020 11 O pz 125 -0.148602 5 C pz
34 0.111013 2 C pz 121 -0.096301 5 C pz
Vector 33 Occ=2.000000D+00 E=-3.457936D-01
MO Center= 5.3D-01, 9.3D-01, -5.1D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 0.233430 11 O py 101 -0.188117 4 C s
302 0.179658 11 O py 300 -0.175570 11 O s
72 -0.166626 3 C s 294 0.162372 11 O py
297 -0.156757 11 O px 94 -0.153105 4 C px
8 0.145616 1 O py 65 0.145209 3 C px
Vector 34 Occ=2.000000D+00 E=-3.376947D-01
MO Center= -1.4D+00, 8.5D-01, 2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.187577 1 O py 72 -0.181295 3 C s
37 -0.169095 2 C py 10 -0.160034 1 O s
41 -0.155156 2 C py 66 0.154967 3 C py
12 0.145999 1 O py 130 0.134655 5 C s
182 0.134874 7 C py 4 0.131257 1 O py
Vector 35 Occ=2.000000D+00 E=-2.982599D-01
MO Center= -3.6D-01, 6.4D-01, 6.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.242392 1 O pz 299 0.242409 11 O pz
13 0.215108 1 O pz 303 0.213983 11 O pz
5 0.165369 1 O pz 295 0.165253 11 O pz
154 -0.138088 6 C pz 183 -0.121609 7 C pz
96 -0.116882 4 C pz 67 -0.113812 3 C pz
Vector 36 Occ=2.000000D+00 E=-2.760172D-01
MO Center= 1.1D+00, -2.2D+00, -2.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.378992 3 C s 130 -0.300323 5 C s
241 0.247405 9 O pz 270 -0.247777 10 O pz
217 0.229946 8 N s 274 -0.217938 10 O pz
245 0.216274 9 O pz 132 -0.204097 5 C py
159 -0.201883 6 C s 239 0.192890 9 O px
Vector 37 Occ=2.000000D+00 E=-2.707877D-01
MO Center= -1.6D-01, 1.6D-01, 1.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.192010 3 C pz 96 0.188942 4 C pz
154 -0.182000 6 C pz 268 0.177857 10 O px
272 0.158192 10 O px 183 -0.151082 7 C pz
71 0.148588 3 C pz 100 0.147025 4 C pz
158 -0.143043 6 C pz 63 0.124207 3 C pz
Vector 38 Occ=2.000000D+00 E=-2.589523D-01
MO Center= 1.0D+00, -1.8D+00, -2.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.277621 9 O py 244 0.249768 9 O py
269 0.236890 10 O py 217 -0.202828 8 N s
273 0.203580 10 O py 236 0.193997 9 O py
265 0.167778 10 O py 153 0.120328 6 C py
268 -0.114986 10 O px 272 -0.113405 10 O px
Vector 39 Occ=2.000000D+00 E=-2.386432D-01
MO Center= 8.8D-01, -1.7D+00, -1.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.290731 9 O py 244 0.267124 9 O py
268 0.204104 10 O px 236 0.199933 9 O py
272 0.178087 10 O px 270 -0.161248 10 O pz
264 0.141904 10 O px 273 -0.141201 10 O py
274 -0.136794 10 O pz 269 -0.133569 10 O py
Vector 40 Occ=2.000000D+00 E=-2.101773D-01
MO Center= -4.5D-01, 7.0D-01, 6.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.205304 1 O pz 299 -0.196030 11 O pz
13 0.193391 1 O pz 38 -0.183907 2 C pz
303 -0.184804 11 O pz 125 0.181278 5 C pz
42 -0.166073 2 C pz 129 0.164274 5 C pz
5 0.140411 1 O pz 183 -0.136045 7 C pz
Vector 41 Occ=0.000000D+00 E=-1.223113D-01
MO Center= 6.5D-01, -1.2D+00, -1.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.319634 3 C s 216 -0.245722 8 N pz
212 -0.231675 8 N pz 130 -0.211154 5 C s
245 0.195532 9 O pz 214 -0.188627 8 N px
274 0.189226 10 O pz 241 0.185306 9 O pz
270 0.177300 10 O pz 210 -0.174971 8 N px
Vector 42 Occ=0.000000D+00 E=-6.455617D-02
MO Center= -9.1D-02, 5.5D-01, 2.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.436659 4 C pz 162 -0.337179 6 C pz
100 0.327365 4 C pz 191 0.314715 7 C pz
75 -0.305141 3 C pz 187 0.280416 7 C pz
96 0.237489 4 C pz 220 0.222512 8 N pz
71 -0.217679 3 C pz 217 -0.213586 8 N s
Vector 43 Occ=0.000000D+00 E=-4.171476D-02
MO Center= -1.8D-01, 1.3D+00, 2.1D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.618343 8 N s 343 -0.575875 14 H s
43 0.549077 2 C s 333 -0.537345 13 H s
130 0.405566 5 C s 161 0.384773 6 C py
363 -0.375934 16 H s 74 0.367908 3 C py
103 0.368597 4 C py 101 -0.364303 4 C s
Vector 44 Occ=0.000000D+00 E=-3.961977D-02
MO Center= -1.4D+00, 2.1D+00, 4.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.240546 2 C s 333 -1.074720 13 H s
343 -0.875784 14 H s 74 0.801516 3 C py
102 0.657978 4 C px 72 0.634595 3 C s
101 -0.592035 4 C s 161 0.589731 6 C py
323 -0.541840 12 H s 45 0.474872 2 C py
Vector 45 Occ=0.000000D+00 E=-3.511232D-02
MO Center= 1.8D-01, 2.3D+00, 9.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.680724 2 C s 101 -1.678701 4 C s
72 1.334894 3 C s 103 -1.173678 4 C py
130 -1.096396 5 C s 343 1.100731 14 H s
74 0.972021 3 C py 73 0.950023 3 C px
102 0.834047 4 C px 363 0.701840 16 H s
Vector 46 Occ=0.000000D+00 E=-9.538619D-03
MO Center= -3.4D-01, 2.7D+00, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.396377 3 C s 101 2.397774 4 C s
333 -1.752754 13 H s 343 -1.696319 14 H s
217 -1.011332 8 N s 43 -0.938715 2 C s
73 -0.872579 3 C px 102 0.841402 4 C px
323 0.832993 12 H s 363 0.773383 16 H s
Vector 47 Occ=0.000000D+00 E= 8.451148D-03
MO Center= -1.2D+00, -1.2D+00, 9.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 -3.648819 15 H s 43 3.352929 2 C s
190 -3.109419 7 C py 102 3.025332 4 C px
101 -2.945398 4 C s 161 2.764562 6 C py
217 2.386932 8 N s 132 -2.000128 5 C py
45 1.789113 2 C py 189 -1.734329 7 C px
Vector 48 Occ=0.000000D+00 E= 2.137843D-02
MO Center= -8.4D-01, 6.7D-01, 1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.789284 3 C s 130 -4.159756 5 C s
217 3.703238 8 N s 333 -3.549345 13 H s
102 3.231402 4 C px 74 2.784771 3 C py
353 2.407381 15 H s 132 -2.217616 5 C py
159 -2.170044 6 C s 161 1.894034 6 C py
Vector 49 Occ=0.000000D+00 E= 3.330500D-02
MO Center= -2.8D-01, 2.2D+00, -1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.915676 14 H s 103 -4.628452 4 C py
333 -3.973954 13 H s 72 3.530147 3 C s
74 3.070853 3 C py 101 -3.052911 4 C s
43 2.580227 2 C s 130 -2.088782 5 C s
363 -1.668814 16 H s 73 1.508895 3 C px
Vector 50 Occ=0.000000D+00 E= 3.844728D-02
MO Center= -5.5D-01, 1.6D+00, 3.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 1.301262 9 O s 72 1.130384 3 C s
162 -1.052380 6 C pz 220 0.937243 8 N pz
218 -0.902227 8 N px 275 -0.840180 10 O s
133 0.793957 5 C pz 43 0.697421 2 C s
75 0.700671 3 C pz 343 0.682262 14 H s
Vector 51 Occ=0.000000D+00 E= 5.541178D-02
MO Center= -1.8D-01, 9.8D-01, 1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.289528 3 C s 130 -2.903908 5 C s
159 -2.191307 6 C s 101 2.113784 4 C s
217 1.849887 8 N s 160 -1.788598 6 C px
132 -1.718383 5 C py 43 -1.677392 2 C s
104 -1.622240 4 C pz 188 -1.543580 7 C s
Vector 52 Occ=0.000000D+00 E= 5.754387D-02
MO Center= -2.5D-01, -4.1D-01, -1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.017400 3 C s 130 -6.399381 5 C s
159 -4.117424 6 C s 102 3.949109 4 C px
132 -3.815380 5 C py 161 3.546326 6 C py
44 -3.476925 2 C px 160 -3.206290 6 C px
73 3.139082 3 C px 333 2.779803 13 H s
Vector 53 Occ=0.000000D+00 E= 6.174159D-02
MO Center= -9.0D-01, 2.1D+00, 2.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.314071 5 C s 43 2.145224 2 C s
73 -2.062054 3 C px 323 -2.005867 12 H s
159 1.951023 6 C s 188 1.941823 7 C s
343 -1.923429 14 H s 45 1.808788 2 C py
102 1.770765 4 C px 333 -1.778201 13 H s
Vector 54 Occ=0.000000D+00 E= 6.870548D-02
MO Center= 6.3D-01, 1.1D+00, -7.1D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.692327 4 C s 43 -4.507663 2 C s
44 -3.967633 2 C px 74 -3.488107 3 C py
363 3.208535 16 H s 102 -2.914218 4 C px
353 -2.892258 15 H s 190 -2.638004 7 C py
73 -2.469032 3 C px 323 -2.479640 12 H s
Vector 55 Occ=0.000000D+00 E= 7.194012D-02
MO Center= -3.2D-01, 4.5D-01, 1.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.996876 3 C s 102 1.976430 4 C px
130 -1.714031 5 C s 132 -1.700636 5 C py
75 -1.197115 3 C pz 343 -0.965953 14 H s
161 0.886106 6 C py 133 0.825035 5 C pz
159 -0.821758 6 C s 101 0.723830 4 C s
Vector 56 Occ=0.000000D+00 E= 8.035431D-02
MO Center= -1.0D+00, 1.5D+00, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.966050 3 C s 102 9.089911 4 C px
130 -8.661529 5 C s 73 6.293791 3 C px
132 -6.107537 5 C py 43 5.765303 2 C s
343 -5.068896 14 H s 159 -3.758004 6 C s
323 2.228523 12 H s 44 1.970054 2 C px
Vector 57 Occ=0.000000D+00 E= 9.235182D-02
MO Center= -8.4D-01, 2.5D+00, 4.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 -5.937147 13 H s 101 5.406245 4 C s
161 4.618797 6 C py 73 -3.852596 3 C px
217 3.634706 8 N s 74 3.455724 3 C py
43 -3.216819 2 C s 103 2.902621 4 C py
343 -2.388802 14 H s 130 2.218011 5 C s
Vector 58 Occ=0.000000D+00 E= 9.442286D-02
MO Center= -2.2D-01, 6.1D-01, 3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.066853 2 C s 102 9.635484 4 C px
101 -9.337588 4 C s 72 8.473203 3 C s
73 8.461981 3 C px 130 -7.756562 5 C s
132 -4.837114 5 C py 343 -4.217710 14 H s
74 3.269125 3 C py 45 3.089631 2 C py
Vector 59 Occ=0.000000D+00 E= 9.753217D-02
MO Center= -6.2D-01, 7.2D-01, -1.9D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.675453 2 C pz 217 2.591628 8 N s
133 -2.110048 5 C pz 43 -2.088874 2 C s
162 1.791073 6 C pz 191 -1.754823 7 C pz
102 -1.730644 4 C px 101 1.703045 4 C s
72 -1.611949 3 C s 74 -1.472188 3 C py
Vector 60 Occ=0.000000D+00 E= 1.028181D-01
MO Center= 2.6D-01, 9.6D-01, -8.6D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.613393 4 C s 217 7.411934 8 N s
131 6.271375 5 C px 43 -6.038961 2 C s
72 6.020714 3 C s 74 -5.340440 3 C py
44 -5.198238 2 C px 159 -4.944824 6 C s
333 4.565891 13 H s 130 -4.208290 5 C s
Vector 61 Occ=0.000000D+00 E= 1.066499D-01
MO Center= -4.4D-01, 2.2D-02, 3.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.261313 3 C s 101 8.918429 4 C s
130 -7.554843 5 C s 132 -6.437282 5 C py
43 -5.302004 2 C s 45 -4.876567 2 C py
159 -4.652308 6 C s 74 -4.233921 3 C py
103 -4.157903 4 C py 333 3.936499 13 H s
Vector 62 Occ=0.000000D+00 E= 1.131054D-01
MO Center= -7.4D-02, 5.6D-01, -1.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.976907 3 C s 101 6.353485 4 C s
43 -5.313560 2 C s 130 -4.747953 5 C s
45 -4.569080 2 C py 133 -3.292889 5 C pz
132 -3.002881 5 C py 73 -2.592201 3 C px
103 -2.486709 4 C py 159 -2.358044 6 C s
Vector 63 Occ=0.000000D+00 E= 1.153087D-01
MO Center= -3.8D-01, 4.2D-01, 8.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.746635 2 C s 101 -3.126459 4 C s
162 2.984817 6 C pz 73 2.876466 3 C px
75 2.749893 3 C pz 102 2.483425 4 C px
104 -2.313675 4 C pz 46 -2.158648 2 C pz
130 -2.067287 5 C s 72 1.959983 3 C s
Vector 64 Occ=0.000000D+00 E= 1.205570D-01
MO Center= -1.1D+00, 5.1D-01, 1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -21.118937 4 C s 43 19.894428 2 C s
72 -15.534217 3 C s 45 12.467726 2 C py
73 9.647980 3 C px 103 9.293368 4 C py
130 8.586233 5 C s 188 8.450794 7 C s
190 -7.351207 7 C py 343 -6.637947 14 H s
Vector 65 Occ=0.000000D+00 E= 1.227405D-01
MO Center= -8.5D-01, 4.3D-01, 5.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.815979 2 C s 101 -19.763195 4 C s
73 10.392755 3 C px 74 8.965654 3 C py
45 7.990661 2 C py 103 -7.502818 4 C py
353 -6.902438 15 H s 190 -6.629071 7 C py
217 6.487213 8 N s 343 6.091927 14 H s
Vector 66 Occ=0.000000D+00 E= 1.302450D-01
MO Center= 1.2D-01, 7.4D-01, -7.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.588290 3 C s 101 16.255964 4 C s
130 -12.548246 5 C s 132 -11.546163 5 C py
43 -10.142500 2 C s 159 -8.156872 6 C s
74 -7.056892 3 C py 102 6.782972 4 C px
188 -5.381007 7 C s 161 4.285403 6 C py
Vector 67 Occ=0.000000D+00 E= 1.418673D-01
MO Center= 1.5D-01, -4.1D-02, 1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.880174 3 C s 102 14.127591 4 C px
130 -11.338910 5 C s 132 -10.169496 5 C py
131 -7.931897 5 C px 343 -7.061133 14 H s
353 -5.406988 15 H s 189 -5.179244 7 C px
190 -4.887454 7 C py 73 4.814354 3 C px
Vector 68 Occ=0.000000D+00 E= 1.459457D-01
MO Center= 1.5D-01, 3.1D-01, 7.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.292172 3 C s 101 9.754794 4 C s
132 -9.790474 5 C py 130 -9.160440 5 C s
162 -7.460125 6 C pz 159 -6.380258 6 C s
43 -5.920977 2 C s 275 -5.819132 10 O s
246 5.710901 9 O s 220 5.327679 8 N pz
Vector 69 Occ=0.000000D+00 E= 1.582733D-01
MO Center= -2.3D-01, 2.0D-01, -1.5D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.417763 3 C s 130 -15.811694 5 C s
132 -12.504194 5 C py 102 11.966170 4 C px
159 -8.621158 6 C s 75 -5.597435 3 C pz
46 5.553979 2 C pz 73 5.451064 3 C px
133 -5.347504 5 C pz 191 -5.256651 7 C pz
Vector 70 Occ=0.000000D+00 E= 1.635108D-01
MO Center= -2.3D-01, 4.0D-01, -3.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 37.733940 3 C s 130 -26.502048 5 C s
102 20.237764 4 C px 132 -18.581875 5 C py
159 -13.695412 6 C s 217 10.169052 8 N s
101 8.452800 4 C s 103 -7.767851 4 C py
188 -7.579446 7 C s 161 6.686973 6 C py
Vector 71 Occ=0.000000D+00 E= 1.677661D-01
MO Center= -5.4D-01, 4.7D-01, -6.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.076578 3 C s 130 -22.754710 5 C s
102 16.854922 4 C px 132 -15.168323 5 C py
73 13.660983 3 C px 159 -11.849425 6 C s
44 -10.086049 2 C px 160 -8.804800 6 C px
43 8.421451 2 C s 103 -7.494549 4 C py
Vector 72 Occ=0.000000D+00 E= 1.729301D-01
MO Center= -5.0D-02, -7.0D-02, 7.6D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.507780 3 C s 43 21.300138 2 C s
73 18.360048 3 C px 130 -17.407095 5 C s
101 -15.443331 4 C s 217 -14.815436 8 N s
102 13.982172 4 C px 103 -9.398939 4 C py
132 -7.670604 5 C py 161 -7.680671 6 C py
Vector 73 Occ=0.000000D+00 E= 1.784987D-01
MO Center= -7.8D-01, 8.0D-01, 6.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.955310 3 C s 101 21.082245 4 C s
130 -19.310400 5 C s 132 -14.100760 5 C py
43 -13.281946 2 C s 159 -12.014342 6 C s
44 -10.020737 2 C px 188 -10.060918 7 C s
45 -8.826446 2 C py 102 8.280919 4 C px
Vector 74 Occ=0.000000D+00 E= 1.856557D-01
MO Center= -1.9D-01, 3.8D-01, -2.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -20.315319 4 C s 43 18.905172 2 C s
73 16.989177 3 C px 130 -15.072292 5 C s
217 15.057642 8 N s 72 13.050016 3 C s
102 11.992571 4 C px 161 11.063950 6 C py
132 -9.765215 5 C py 159 -8.321054 6 C s
Vector 75 Occ=0.000000D+00 E= 1.867526D-01
MO Center= 6.5D-02, 3.5D-01, -9.0D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 57.482260 4 C s 43 -48.506669 2 C s
45 -24.802745 2 C py 73 -21.860460 3 C px
72 21.153235 3 C s 74 -15.003953 3 C py
102 -13.334170 4 C px 131 11.489363 5 C px
188 -11.090438 7 C s 159 -10.957574 6 C s
Vector 76 Occ=0.000000D+00 E= 1.984022D-01
MO Center= 2.0D-01, -1.4D-01, -3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.691697 2 C s 101 -14.174816 4 C s
217 -10.330804 8 N s 73 9.221311 3 C px
102 8.864446 4 C px 74 6.249391 3 C py
161 -5.866344 6 C py 72 4.185685 3 C s
130 -3.823208 5 C s 188 3.781028 7 C s
Vector 77 Occ=0.000000D+00 E= 2.052806D-01
MO Center= -5.2D-02, -4.9D-01, 1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.793915 3 C s 101 14.198325 4 C s
130 -12.701727 5 C s 43 -8.359957 2 C s
159 -7.655827 6 C s 132 -6.410834 5 C py
45 -6.205340 2 C py 102 5.654019 4 C px
188 -5.583637 7 C s 189 5.297626 7 C px
Vector 78 Occ=0.000000D+00 E= 2.092815D-01
MO Center= 5.1D-01, 2.7D-01, 2.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.229723 3 C s 130 -14.124942 5 C s
217 -12.193165 8 N s 132 -10.672935 5 C py
101 10.517162 4 C s 103 -8.025396 4 C py
102 6.830238 4 C px 159 -6.613050 6 C s
43 -5.969083 2 C s 45 -5.997647 2 C py
Vector 79 Occ=0.000000D+00 E= 2.161384D-01
MO Center= -5.6D-02, 9.5D-01, -9.9D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 44.587782 3 C s 130 -32.796784 5 C s
102 27.066325 4 C px 43 19.927218 2 C s
132 -17.307769 5 C py 73 15.642036 3 C px
103 -15.496887 4 C py 74 14.132963 3 C py
159 -13.442386 6 C s 101 -11.550926 4 C s
Vector 80 Occ=0.000000D+00 E= 2.281139D-01
MO Center= -7.1D-01, 6.7D-02, 3.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.338483 4 C s 72 15.210166 3 C s
43 -13.775072 2 C s 132 -11.890224 5 C py
189 8.176674 7 C px 130 -7.255919 5 C s
73 -6.910916 3 C px 44 -6.763950 2 C px
161 6.489831 6 C py 160 -6.157207 6 C px
Vector 81 Occ=0.000000D+00 E= 2.390326D-01
MO Center= -9.8D-01, 4.0D-01, -8.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.477439 2 C s 102 18.492717 4 C px
72 17.068337 3 C s 73 15.440990 3 C px
130 -15.260665 5 C s 101 -11.660783 4 C s
132 -11.201226 5 C py 45 6.232732 2 C py
343 -5.839531 14 H s 217 -4.547164 8 N s
Vector 82 Occ=0.000000D+00 E= 2.467509D-01
MO Center= -2.5D-01, -2.9D-01, -2.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 10.020287 6 C px 44 8.899845 2 C px
218 -8.653463 8 N px 246 7.723016 9 O s
189 -6.960831 7 C px 103 6.886601 4 C py
74 -6.496403 3 C py 217 -6.047404 8 N s
190 5.917815 7 C py 161 -5.461676 6 C py
Vector 83 Occ=0.000000D+00 E= 2.479881D-01
MO Center= -7.4D-01, 1.7D-01, 2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 39.503975 2 C s 72 39.568457 3 C s
102 31.086123 4 C px 130 -30.173549 5 C s
101 -29.970756 4 C s 73 29.338495 3 C px
132 -19.863265 5 C py 103 -15.467745 4 C py
74 13.662700 3 C py 190 -12.170890 7 C py
Vector 84 Occ=0.000000D+00 E= 2.541056D-01
MO Center= -3.4D-01, 8.4D-01, -1.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.287935 2 C s 101 -23.480597 4 C s
73 23.191017 3 C px 102 22.516957 4 C px
130 -18.990578 5 C s 72 17.946801 3 C s
45 9.618856 2 C py 132 -7.299023 5 C py
126 5.503714 5 C s 103 -5.275917 4 C py
Vector 85 Occ=0.000000D+00 E= 2.600562D-01
MO Center= -1.7D-01, 4.6D-01, -1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 54.325931 3 C s 130 -35.749369 5 C s
101 29.935709 4 C s 132 -28.934871 5 C py
102 20.926834 4 C px 159 -20.315458 6 C s
45 -14.369924 2 C py 188 -13.731101 7 C s
43 -13.468790 2 C s 160 -10.343620 6 C px
Vector 86 Occ=0.000000D+00 E= 2.706823D-01
MO Center= 1.0D+00, 4.7D-01, -3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 6.344300 5 C pz 162 -5.241756 6 C pz
46 -3.942693 2 C pz 191 3.637071 7 C pz
101 3.598263 4 C s 104 -3.489745 4 C pz
72 3.465986 3 C s 217 3.309576 8 N s
44 3.178604 2 C px 132 -3.167268 5 C py
Vector 87 Occ=0.000000D+00 E= 2.757610D-01
MO Center= 1.1D+00, -8.6D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -23.296448 4 C s 43 22.837225 2 C s
102 16.218942 4 C px 73 15.730404 3 C px
130 -15.100274 5 C s 72 14.563518 3 C s
217 12.519714 8 N s 74 8.981004 3 C py
103 -8.302000 4 C py 45 7.071838 2 C py
Vector 88 Occ=0.000000D+00 E= 2.848218D-01
MO Center= 3.4D-01, -5.5D-01, 8.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.980625 2 C s 101 -15.412324 4 C s
74 12.170523 3 C py 102 9.656502 4 C px
217 -6.850331 8 N s 219 -6.606699 8 N py
73 5.836573 3 C px 246 5.308344 9 O s
162 -5.181688 6 C pz 333 -5.132071 13 H s
Vector 89 Occ=0.000000D+00 E= 2.910903D-01
MO Center= 2.8D-01, 5.4D-01, -1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 12.015354 4 C py 343 -8.723783 14 H s
102 8.363358 4 C px 161 6.535511 6 C py
43 5.612282 2 C s 44 5.512513 2 C px
132 -5.225010 5 C py 162 5.140830 6 C pz
97 4.564933 4 C s 188 4.165723 7 C s
Vector 90 Occ=0.000000D+00 E= 2.969738D-01
MO Center= 2.9D-02, -2.0D-02, -1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.879355 3 C s 103 -9.466442 4 C py
190 8.795795 7 C py 45 -8.119475 2 C py
74 7.139233 3 C py 130 -6.589803 5 C s
131 6.088183 5 C px 161 -5.846942 6 C py
189 5.160291 7 C px 43 -4.993017 2 C s
Vector 91 Occ=0.000000D+00 E= 2.977871D-01
MO Center= -6.4D-01, 2.1D-01, 2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.315450 4 C s 72 25.216790 3 C s
43 -24.315282 2 C s 130 -17.129362 5 C s
45 -16.663829 2 C py 132 -12.691035 5 C py
159 -11.798645 6 C s 188 -11.427537 7 C s
103 -7.105111 4 C py 189 7.076233 7 C px
Vector 92 Occ=0.000000D+00 E= 3.054355D-01
MO Center= 4.2D-01, -6.4D-01, -3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.506333 2 C s 101 -18.762297 4 C s
73 17.193557 3 C px 102 16.578637 4 C px
72 16.410843 3 C s 130 -12.983738 5 C s
132 -10.432866 5 C py 45 9.875340 2 C py
190 -9.878682 7 C py 161 7.123301 6 C py
Vector 93 Occ=0.000000D+00 E= 3.143877D-01
MO Center= 3.3D-01, -3.5D-01, -1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.616215 3 C s 101 25.244429 4 C s
130 -24.148643 5 C s 132 -18.240316 5 C py
159 -16.462243 6 C s 160 -14.464874 6 C px
43 -14.220526 2 C s 74 -12.008348 3 C py
189 10.885841 7 C px 44 -10.164098 2 C px
Vector 94 Occ=0.000000D+00 E= 3.193451D-01
MO Center= -6.4D-02, -1.8D-01, 5.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.602530 2 C s 130 -10.159580 5 C s
73 9.970313 3 C px 101 -8.936190 4 C s
72 8.376731 3 C s 132 -7.182183 5 C py
102 6.957839 4 C px 131 6.764828 5 C px
45 6.618194 2 C py 189 5.269201 7 C px
Vector 95 Occ=0.000000D+00 E= 3.264288D-01
MO Center= 3.8D-01, -6.2D-01, 7.7D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.267942 3 C s 132 -17.840564 5 C py
130 -16.321163 5 C s 102 11.991961 4 C px
159 -10.167862 6 C s 161 9.250019 6 C py
73 6.646063 3 C px 101 6.073652 4 C s
190 -5.993980 7 C py 131 5.519805 5 C px
Vector 96 Occ=0.000000D+00 E= 3.287468D-01
MO Center= -4.6D-01, -2.5D-01, -4.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.178108 3 C s 130 -10.203890 5 C s
132 -9.862086 5 C py 73 8.658348 3 C px
102 7.761839 4 C px 43 6.374979 2 C s
14 -6.190778 1 O s 304 -5.446476 11 O s
159 -5.255462 6 C s 44 -4.531983 2 C px
Vector 97 Occ=0.000000D+00 E= 3.455419D-01
MO Center= 8.4D-01, -2.9D-01, 6.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 43.521123 3 C s 130 -29.695116 5 C s
132 -22.210291 5 C py 101 18.478560 4 C s
102 18.343889 4 C px 159 -15.022648 6 C s
188 -9.584156 7 C s 103 -9.178476 4 C py
45 -8.487419 2 C py 304 7.546764 11 O s
Vector 98 Occ=0.000000D+00 E= 3.463863D-01
MO Center= -1.6D-01, -4.5D-01, 2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 40.973188 4 C s 43 -36.670049 2 C s
45 -17.071722 2 C py 72 17.029699 3 C s
160 -13.851386 6 C px 189 13.008680 7 C px
73 -12.786150 3 C px 131 12.098314 5 C px
159 -11.032024 6 C s 102 -9.897844 4 C px
Vector 99 Occ=0.000000D+00 E= 3.504658D-01
MO Center= -2.5D-01, -6.6D-01, 3.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 24.142584 3 C s 130 -16.704800 5 C s
132 -14.172923 5 C py 101 13.542255 4 C s
189 10.554741 7 C px 102 9.838405 4 C px
160 -9.403598 6 C px 159 -9.194193 6 C s
44 -6.572621 2 C px 43 -5.710708 2 C s
Vector 100 Occ=0.000000D+00 E= 3.613886D-01
MO Center= 6.6D-01, -8.8D-01, -2.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.495419 3 C s 130 -15.879640 5 C s
102 12.974075 4 C px 132 -11.249110 5 C py
217 -9.553785 8 N s 73 9.498120 3 C px
159 -6.817000 6 C s 43 6.780043 2 C s
189 6.752259 7 C px 246 5.333044 9 O s
Vector 101 Occ=0.000000D+00 E= 3.831558D-01
MO Center= 8.2D-01, 9.9D-03, -5.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.345425 2 C s 101 -21.015255 4 C s
72 18.633929 3 C s 73 17.467501 3 C px
102 17.533474 4 C px 130 -17.004941 5 C s
217 -15.769388 8 N s 304 10.421155 11 O s
275 10.043127 10 O s 45 8.768447 2 C py
Vector 102 Occ=0.000000D+00 E= 3.857895D-01
MO Center= -8.1D-01, -1.3D-01, 9.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 27.837525 3 C s 217 21.875574 8 N s
130 -21.445036 5 C s 73 17.514691 3 C px
43 15.961538 2 C s 160 -15.863420 6 C px
44 -15.214957 2 C px 102 14.973028 4 C px
132 -14.318618 5 C py 189 13.645071 7 C px
Vector 103 Occ=0.000000D+00 E= 4.105876D-01
MO Center= -1.9D-01, 1.2D+00, 1.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.860093 3 C s 101 16.600830 4 C s
217 15.321392 8 N s 43 -11.886801 2 C s
130 -11.063866 5 C s 132 -9.877697 5 C py
275 -7.839443 10 O s 159 -7.576943 6 C s
45 -6.959007 2 C py 188 -6.288379 7 C s
Vector 104 Occ=0.000000D+00 E= 4.269634D-01
MO Center= -6.3D-02, 2.8D-01, -1.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 26.905040 8 N s 161 13.737205 6 C py
246 -11.135642 9 O s 160 -10.716000 6 C px
159 -6.448813 6 C s 275 -6.234603 10 O s
184 -6.097910 7 C s 155 -6.002071 6 C s
132 -5.886420 5 C py 130 -5.708519 5 C s
Vector 105 Occ=0.000000D+00 E= 4.333431D-01
MO Center= -8.7D-01, 1.0D+00, 1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.857585 3 C s 43 -9.501163 2 C s
101 8.803218 4 C s 130 -7.906309 5 C s
45 -7.827080 2 C py 44 7.328754 2 C px
73 -7.280122 3 C px 103 -7.314876 4 C py
68 -7.236578 3 C s 14 7.110054 1 O s
Vector 106 Occ=0.000000D+00 E= 4.403241D-01
MO Center= -3.0D-01, 1.1D+00, 7.3D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.686419 8 N s 246 -6.663717 9 O s
160 -5.962293 6 C px 101 5.451156 4 C s
161 5.095171 6 C py 218 4.791915 8 N px
190 -4.427201 7 C py 184 -3.805908 7 C s
72 3.752605 3 C s 162 3.615086 6 C pz
Vector 107 Occ=0.000000D+00 E= 4.453505D-01
MO Center= -3.3D-01, 9.1D-01, 1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.888560 4 C s 304 8.380460 11 O s
43 -7.720622 2 C s 72 7.554897 3 C s
74 -7.277443 3 C py 130 -7.034931 5 C s
184 6.886776 7 C s 97 -6.701811 4 C s
246 6.699463 9 O s 188 -6.332298 7 C s
Vector 108 Occ=0.000000D+00 E= 4.610471D-01
MO Center= 3.3D-01, 3.8D-01, -4.1D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.401831 4 C s 72 15.957864 3 C s
43 -14.278619 2 C s 132 -9.390552 5 C py
217 9.150827 8 N s 45 -8.602692 2 C py
130 -8.061686 5 C s 159 -6.650337 6 C s
275 -6.188676 10 O s 73 -5.714749 3 C px
Vector 109 Occ=0.000000D+00 E= 4.660338D-01
MO Center= 7.9D-01, -1.5D+00, -5.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 21.750202 9 O s 275 -21.187310 10 O s
218 -13.577361 8 N px 220 13.047996 8 N pz
72 11.618392 3 C s 132 -7.225707 5 C py
219 -6.880818 8 N py 162 -5.680339 6 C pz
102 5.246158 4 C px 184 -5.174079 7 C s
Vector 110 Occ=0.000000D+00 E= 4.707011D-01
MO Center= -5.6D-01, 1.4D+00, 6.3D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.160579 3 C s 130 -4.077070 5 C s
160 -3.807876 6 C px 217 3.670779 8 N s
189 3.259753 7 C px 44 -2.969569 2 C px
159 -2.837844 6 C s 132 -2.741286 5 C py
246 -2.441987 9 O s 161 2.388428 6 C py
Vector 111 Occ=0.000000D+00 E= 4.862487D-01
MO Center= -1.2D+00, 8.7D-01, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.015265 3 C s 130 -23.237755 5 C s
102 17.759476 4 C px 132 -16.815709 5 C py
73 11.462487 3 C px 159 -10.946624 6 C s
44 -6.921080 2 C px 14 -6.726176 1 O s
188 -6.349940 7 C s 101 5.929355 4 C s
Vector 112 Occ=0.000000D+00 E= 4.976905D-01
MO Center= -1.1D-01, 3.7D-01, -1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.291972 3 C s 101 16.362426 4 C s
130 -12.272334 5 C s 43 -11.654240 2 C s
132 -10.764005 5 C py 155 -9.854023 6 C s
159 -8.046614 6 C s 188 -6.805044 7 C s
45 -6.428839 2 C py 44 -5.478160 2 C px
Vector 113 Occ=0.000000D+00 E= 5.036681D-01
MO Center= -3.9D-01, 8.8D-01, 1.7D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.240185 3 C s 101 8.559981 4 C s
217 8.366868 8 N s 43 -6.889780 2 C s
132 -6.659065 5 C py 130 -6.570001 5 C s
159 -5.817913 6 C s 155 -5.632886 6 C s
275 -5.290226 10 O s 161 5.029704 6 C py
Vector 114 Occ=0.000000D+00 E= 5.120674D-01
MO Center= 2.1D-01, 1.4D+00, -1.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.222149 2 C s 101 -23.922145 4 C s
73 13.679838 3 C px 102 13.062436 4 C px
74 10.533932 3 C py 45 10.290083 2 C py
39 9.025751 2 C s 126 -8.941400 5 C s
72 8.264903 3 C s 130 -7.566686 5 C s
Vector 115 Occ=0.000000D+00 E= 5.175199D-01
MO Center= -1.4D-02, 5.9D-01, 2.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -20.357111 4 C s 43 19.739101 2 C s
73 9.848940 3 C px 45 8.197991 2 C py
102 7.801383 4 C px 74 7.241085 3 C py
155 6.145804 6 C s 126 -4.685463 5 C s
188 4.565034 7 C s 246 -3.862901 9 O s
Vector 116 Occ=0.000000D+00 E= 5.226276D-01
MO Center= -1.5D+00, 6.4D-01, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.709908 3 C s 130 -24.834810 5 C s
102 19.795474 4 C px 132 -16.321906 5 C py
73 15.567329 3 C px 43 13.611265 2 C s
159 -11.134921 6 C s 103 -8.977623 4 C py
101 -8.100328 4 C s 126 -7.163830 5 C s
Vector 117 Occ=0.000000D+00 E= 5.382744D-01
MO Center= -5.1D-01, 7.2D-01, 6.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.265886 3 C s 130 -24.552434 5 C s
102 16.929037 4 C px 73 15.099973 3 C px
132 -14.684847 5 C py 159 -12.032622 6 C s
43 11.490646 2 C s 126 8.529524 5 C s
103 -8.350857 4 C py 68 -7.061705 3 C s
Vector 118 Occ=0.000000D+00 E= 5.479284D-01
MO Center= -7.6D-01, 1.1D+00, 1.6D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 10.985200 4 C px 43 9.814674 2 C s
101 -7.125268 4 C s 132 -6.941819 5 C py
161 6.590346 6 C py 72 6.273629 3 C s
39 -6.158913 2 C s 130 -5.513512 5 C s
73 4.830163 3 C px 343 -4.630394 14 H s
Vector 119 Occ=0.000000D+00 E= 5.541512D-01
MO Center= -1.9D-01, 1.1D+00, -2.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 10.451272 4 C px 43 9.435431 2 C s
217 7.601407 8 N s 101 -7.159335 4 C s
132 -6.144513 5 C py 161 5.979921 6 C py
39 -5.418257 2 C s 72 5.237006 3 C s
155 -4.960947 6 C s 130 -4.757624 5 C s
Vector 120 Occ=0.000000D+00 E= 5.690622D-01
MO Center= -4.5D-01, 1.2D+00, 2.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.277099 8 N s 43 4.557554 2 C s
101 -3.959484 4 C s 155 -3.733592 6 C s
97 3.638501 4 C s 161 3.560918 6 C py
102 3.018062 4 C px 45 2.732080 2 C py
104 -2.610625 4 C pz 73 2.443963 3 C px
Vector 121 Occ=0.000000D+00 E= 5.816210D-01
MO Center= -2.8D-01, 4.6D-01, 2.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.797625 8 N s 68 8.417914 3 C s
39 -7.352682 2 C s 246 -5.392591 9 O s
161 5.346616 6 C py 74 3.781116 3 C py
101 -3.116333 4 C s 185 -2.724906 7 C px
160 -2.696048 6 C px 213 -2.417361 8 N s
Vector 122 Occ=0.000000D+00 E= 5.908785D-01
MO Center= -6.3D-02, 1.2D+00, 8.2D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.447180 4 C s 43 -15.557857 2 C s
74 -10.393621 3 C py 103 9.465134 4 C py
73 -8.345356 3 C px 97 7.491623 4 C s
132 -7.462034 5 C py 126 -7.317215 5 C s
342 -6.229467 14 H s 68 -6.100863 3 C s
Vector 123 Occ=0.000000D+00 E= 5.945707D-01
MO Center= -5.5D-01, 7.6D-01, 1.8D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.324819 2 C s 101 -10.564745 4 C s
73 9.778304 3 C px 45 7.471373 2 C py
68 -7.198267 3 C s 190 -7.056227 7 C py
184 5.434035 7 C s 189 -4.090583 7 C px
332 3.991018 13 H s 353 -3.766748 15 H s
Vector 124 Occ=0.000000D+00 E= 6.062895D-01
MO Center= -5.8D-01, 1.1D+00, 2.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.160157 2 C s 101 -22.283774 4 C s
73 13.609201 3 C px 97 13.140601 4 C s
45 11.760976 2 C py 102 10.983130 4 C px
184 8.532682 7 C s 68 -6.856980 3 C s
189 -6.615089 7 C px 39 -5.706008 2 C s
Vector 125 Occ=0.000000D+00 E= 6.172239D-01
MO Center= -4.6D-01, 1.1D+00, 4.4D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.924597 3 C s 102 13.481377 4 C px
130 -12.069484 5 C s 43 11.853976 2 C s
97 11.397703 4 C s 74 9.041922 3 C py
101 -8.826126 4 C s 132 -7.353449 5 C py
217 -6.525789 8 N s 190 6.013732 7 C py
Vector 126 Occ=0.000000D+00 E= 6.229362D-01
MO Center= -2.8D-01, 1.1D+00, -4.6D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 15.052806 5 C s 39 13.228192 2 C s
217 11.104028 8 N s 155 -10.236177 6 C s
72 7.979766 3 C s 68 -7.285472 3 C s
43 7.181751 2 C s 102 6.286308 4 C px
130 -5.822489 5 C s 101 -5.719350 4 C s
Vector 127 Occ=0.000000D+00 E= 6.266459D-01
MO Center= -8.2D-01, 5.5D-01, 9.1D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.301597 5 C s 72 5.161213 3 C s
275 -4.948791 10 O s 39 4.280366 2 C s
246 3.876529 9 O s 218 -3.701873 8 N px
155 -3.573640 6 C s 220 3.415978 8 N pz
68 -3.328683 3 C s 103 -3.046106 4 C py
Vector 128 Occ=0.000000D+00 E= 6.415424D-01
MO Center= -6.3D-01, 3.6D-01, -1.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.969356 6 C s 184 5.616561 7 C s
68 -5.165521 3 C s 126 4.561583 5 C s
97 -4.445402 4 C s 101 -4.127950 4 C s
128 4.055301 5 C py 43 3.988342 2 C s
213 -3.966429 8 N s 217 -3.976261 8 N s
Vector 129 Occ=0.000000D+00 E= 6.419599D-01
MO Center= -2.8D-01, 6.6D-01, 8.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.075620 2 C s 39 9.968653 2 C s
101 -9.713143 4 C s 45 8.292484 2 C py
103 7.355383 4 C py 190 -6.510497 7 C py
102 6.335065 4 C px 161 6.201468 6 C py
72 -6.042424 3 C s 126 5.919448 5 C s
Vector 130 Occ=0.000000D+00 E= 6.678450D-01
MO Center= -5.8D-01, 1.2D-01, 1.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.780508 8 N s 155 -7.054145 6 C s
72 6.228780 3 C s 39 5.317409 2 C s
132 -4.445857 5 C py 130 -4.339901 5 C s
161 4.132853 6 C py 275 -4.005111 10 O s
102 3.962965 4 C px 97 3.057951 4 C s
Vector 131 Occ=0.000000D+00 E= 6.855847D-01
MO Center= 1.1D+00, 3.6D-01, -1.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.216896 5 C s 101 7.598077 4 C s
97 -7.286585 4 C s 43 -6.170078 2 C s
213 5.003585 8 N s 184 -4.630979 7 C s
68 4.373968 3 C s 74 -3.615002 3 C py
217 -3.615121 8 N s 161 -3.107363 6 C py
Vector 132 Occ=0.000000D+00 E= 6.897176D-01
MO Center= 3.9D-01, 4.3D-01, 1.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.817003 3 C s 126 -12.166680 5 C s
43 11.248156 2 C s 68 -10.936651 3 C s
97 10.181863 4 C s 130 -9.606670 5 C s
102 8.902322 4 C px 101 -8.181423 4 C s
132 -7.913009 5 C py 73 7.746038 3 C px
Vector 133 Occ=0.000000D+00 E= 7.037475D-01
MO Center= -3.5D-01, 6.0D-01, 2.2D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -9.648137 7 C s 39 9.524169 2 C s
72 -8.516819 3 C s 101 -7.913513 4 C s
155 7.776175 6 C s 130 6.948086 5 C s
43 5.741784 2 C s 213 -5.429730 8 N s
132 5.317225 5 C py 97 5.058520 4 C s
Vector 134 Occ=0.000000D+00 E= 7.173358D-01
MO Center= -4.2D-01, -3.8D-01, -1.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.496468 6 C s 184 -11.102361 7 C s
39 8.939075 2 C s 213 6.652873 8 N s
101 6.243047 4 C s 217 -4.984707 8 N s
43 -4.470198 2 C s 73 -3.913861 3 C px
185 -3.926654 7 C px 68 -3.737867 3 C s
Vector 135 Occ=0.000000D+00 E= 7.324229D-01
MO Center= -5.8D-01, 5.8D-01, -1.1D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.353079 4 C s 43 -2.740848 2 C s
73 -1.803151 3 C px 39 1.540188 2 C s
45 -1.470330 2 C py 246 1.410537 9 O s
275 -1.373891 10 O s 187 1.359121 7 C pz
158 -1.276337 6 C pz 220 1.245428 8 N pz
Vector 136 Occ=0.000000D+00 E= 7.447255D-01
MO Center= -1.1D+00, 8.4D-01, 3.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.413351 7 C s 101 -7.374635 4 C s
43 6.717647 2 C s 155 -6.119343 6 C s
39 -5.275436 2 C s 73 3.524379 3 C px
45 3.271378 2 C py 102 3.103215 4 C px
185 2.835179 7 C px 74 2.810843 3 C py
Vector 137 Occ=0.000000D+00 E= 7.644890D-01
MO Center= 3.2D-02, 1.7D-01, 3.6D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -6.995293 7 C s 39 6.363181 2 C s
213 -5.279385 8 N s 155 4.126631 6 C s
156 -3.060118 6 C px 43 -2.961229 2 C s
101 2.888319 4 C s 128 -2.723226 5 C py
74 -2.577767 3 C py 126 -2.559017 5 C s
Vector 138 Occ=0.000000D+00 E= 7.761616D-01
MO Center= -6.7D-01, 1.4D+00, 1.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.404592 2 C py 128 -9.001920 5 C py
69 8.495125 3 C px 184 7.446354 7 C s
98 7.123902 4 C px 185 -6.336993 7 C px
68 -6.272054 3 C s 43 -6.157852 2 C s
70 6.104931 3 C py 99 -5.949438 4 C py
Vector 139 Occ=0.000000D+00 E= 7.881748D-01
MO Center= 1.4D-01, 5.2D-01, -4.4D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.685298 7 C s 41 6.743195 2 C py
72 -5.898305 3 C s 157 -5.713976 6 C py
126 5.661967 5 C s 155 -4.799783 6 C s
132 4.271170 5 C py 39 -3.786977 2 C s
69 3.730396 3 C px 217 3.737068 8 N s
Vector 140 Occ=0.000000D+00 E= 8.023926D-01
MO Center= 2.3D-01, 3.2D-01, 2.1D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.955932 3 C s 130 -9.207660 5 C s
68 -7.209810 3 C s 102 7.078098 4 C px
132 -6.803088 5 C py 155 5.341259 6 C s
101 4.690535 4 C s 217 -4.475584 8 N s
159 -4.430714 6 C s 14 3.815958 1 O s
Vector 141 Occ=0.000000D+00 E= 8.077941D-01
MO Center= -2.2D-01, -1.6D-01, -9.2D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 8.047574 8 N s 126 -7.097152 5 C s
72 -6.263761 3 C s 184 -5.398577 7 C s
41 -4.939859 2 C py 157 4.877267 6 C py
130 4.586149 5 C s 68 4.210054 3 C s
39 3.997668 2 C s 102 -3.788746 4 C px
Vector 142 Occ=0.000000D+00 E= 8.232884D-01
MO Center= 5.8D-01, -7.5D-01, -2.9D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.181588 3 C s 102 7.070355 4 C px
132 -7.090189 5 C py 126 -6.480981 5 C s
217 -6.434963 8 N s 157 5.581844 6 C py
213 4.713255 8 N s 130 -4.632412 5 C s
155 4.490616 6 C s 128 4.458853 5 C py
Vector 143 Occ=0.000000D+00 E= 8.521665D-01
MO Center= -8.1D-02, 2.4D-01, -8.6D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 11.752840 6 C px 184 11.675630 7 C s
128 8.824346 5 C py 72 -8.229487 3 C s
97 -7.523359 4 C s 185 6.498050 7 C px
213 -5.796672 8 N s 132 5.340604 5 C py
130 4.978294 5 C s 101 -4.898541 4 C s
Vector 144 Occ=0.000000D+00 E= 8.714829D-01
MO Center= -9.2D-02, 4.5D-01, -1.1D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.047927 3 C s 130 -10.867729 5 C s
132 -8.362227 5 C py 102 6.086208 4 C px
159 -5.890674 6 C s 157 -4.840775 6 C py
127 -4.717842 5 C px 73 4.526198 3 C px
160 -4.491678 6 C px 126 4.273313 5 C s
Vector 145 Occ=0.000000D+00 E= 8.763080D-01
MO Center= 3.3D-02, -4.9D-01, 1.2D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.003291 8 N s 189 -5.812847 7 C px
275 -5.702485 10 O s 184 -5.576294 7 C s
73 -4.639505 3 C px 44 4.389614 2 C px
155 4.114122 6 C s 160 4.093468 6 C px
43 -4.012863 2 C s 156 -3.351198 6 C px
Vector 146 Occ=0.000000D+00 E= 9.044882D-01
MO Center= -1.9D-01, 3.6D-01, 1.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.461929 7 C s 43 8.336500 2 C s
156 7.481231 6 C px 97 -7.066472 4 C s
101 -6.904192 4 C s 304 6.928446 11 O s
73 6.528421 3 C px 102 6.357293 4 C px
130 -6.040007 5 C s 127 -5.620190 5 C px
Vector 147 Occ=0.000000D+00 E= 9.132216D-01
MO Center= -2.2D-01, 5.3D-01, 2.4D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.409246 3 C s 101 15.205403 4 C s
130 -12.347209 5 C s 43 -11.406915 2 C s
132 -9.020752 5 C py 159 -8.057962 6 C s
40 7.814205 2 C px 14 7.235137 1 O s
45 -6.740899 2 C py 188 -6.355083 7 C s
Vector 148 Occ=0.000000D+00 E= 9.287827D-01
MO Center= 1.3D-01, 5.8D-03, 7.1D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.332945 3 C s 155 -7.085732 6 C s
128 -6.091714 5 C py 97 5.439222 4 C s
130 -5.313174 5 C s 68 -4.812599 3 C s
132 -4.820000 5 C py 102 4.255788 4 C px
41 3.312942 2 C py 214 -3.261358 8 N px
Vector 149 Occ=0.000000D+00 E= 9.396159D-01
MO Center= -7.9D-01, 7.5D-01, 8.9D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.054835 2 C s 101 -9.763195 4 C s
45 5.675906 2 C py 73 5.443188 3 C px
184 5.099479 7 C s 213 4.884455 8 N s
14 -4.432184 1 O s 40 -3.939859 2 C px
157 3.396903 6 C py 102 3.227511 4 C px
Vector 150 Occ=0.000000D+00 E= 9.685550D-01
MO Center= -1.1D-01, 6.4D-01, 1.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 5.917831 6 C py 213 5.360078 8 N s
68 4.896887 3 C s 97 -4.158535 4 C s
43 4.088636 2 C s 101 -4.095138 4 C s
304 -3.332512 11 O s 70 -3.259376 3 C py
128 3.125652 5 C py 14 -2.633651 1 O s
Vector 151 Occ=0.000000D+00 E= 9.977013D-01
MO Center= -1.6D-01, 6.9D-02, -7.7D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.222587 3 C s 126 7.182468 5 C s
130 -6.169649 5 C s 157 -6.009080 6 C py
155 -5.483120 6 C s 68 5.375371 3 C s
97 -5.393709 4 C s 101 4.453548 4 C s
132 -4.130775 5 C py 39 -3.769014 2 C s
Vector 152 Occ=0.000000D+00 E= 1.015182D+00
MO Center= 8.8D-01, 1.0D-01, -3.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.507731 6 C s 128 6.651873 5 C py
157 6.653188 6 C py 304 -5.508116 11 O s
101 5.452995 4 C s 131 5.124839 5 C px
126 -4.944033 5 C s 97 -4.468720 4 C s
43 -4.366372 2 C s 214 -3.764685 8 N px
Vector 153 Occ=0.000000D+00 E= 1.020558D+00
MO Center= 2.8D-01, -8.7D-01, -3.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.668921 6 C s 72 -7.218256 3 C s
156 6.183234 6 C px 126 -5.962247 5 C s
128 5.842045 5 C py 130 5.599552 5 C s
275 -5.080810 10 O s 157 4.172730 6 C py
213 4.185399 8 N s 304 -3.877951 11 O s
Vector 154 Occ=0.000000D+00 E= 1.021536D+00
MO Center= -2.9D-01, 3.6D-01, 9.5D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.244496 2 C s 68 -10.113866 3 C s
155 8.349888 6 C s 97 7.837711 4 C s
184 -5.346835 7 C s 70 5.225105 3 C py
72 -5.178549 3 C s 130 4.520573 5 C s
40 3.939316 2 C px 132 3.955368 5 C py
Vector 155 Occ=0.000000D+00 E= 1.024678D+00
MO Center= -1.6D+00, 2.9D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.895599 3 C s 97 -11.240527 4 C s
68 9.911684 3 C s 130 -9.449854 5 C s
14 -7.073001 1 O s 44 -6.442613 2 C px
132 -6.315589 5 C py 102 6.273626 4 C px
73 4.630932 3 C px 126 4.405949 5 C s
Vector 156 Occ=0.000000D+00 E= 1.039958D+00
MO Center= 5.2D-01, 4.7D-02, -1.1D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.990041 3 C s 101 14.272576 4 C s
130 -13.047129 5 C s 184 -10.508443 7 C s
132 -10.315238 5 C py 159 -8.923818 6 C s
43 -8.717759 2 C s 126 8.534628 5 C s
39 6.777610 2 C s 45 -6.797520 2 C py
Vector 157 Occ=0.000000D+00 E= 1.049106D+00
MO Center= 4.1D-01, 1.3D-01, -2.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -24.955652 5 C s 97 23.201601 4 C s
68 -20.446405 3 C s 39 16.255028 2 C s
155 15.449107 6 C s 184 -10.006319 7 C s
99 -9.705373 4 C py 127 9.262788 5 C px
43 9.085474 2 C s 101 -8.622332 4 C s
Vector 158 Occ=0.000000D+00 E= 1.053633D+00
MO Center= 6.3D-01, -7.1D-02, -8.5D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.585535 3 C s 130 -10.902641 5 C s
132 -9.386082 5 C py 102 7.761693 4 C px
159 -6.534791 6 C s 217 6.028692 8 N s
213 5.606893 8 N s 68 -4.890420 3 C s
246 -4.688828 9 O s 126 -4.544623 5 C s
Vector 159 Occ=0.000000D+00 E= 1.059823D+00
MO Center= 1.5D-01, -5.9D-01, -3.5D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.552399 2 C s 155 14.436127 6 C s
68 -12.848914 3 C s 184 -12.137972 7 C s
97 11.348544 4 C s 126 -11.351030 5 C s
72 7.801046 3 C s 186 -5.845601 7 C py
40 5.712745 2 C px 70 5.688947 3 C py
Vector 160 Occ=0.000000D+00 E= 1.069753D+00
MO Center= -1.4D+00, 8.4D-02, 3.2D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.122908 3 C s 155 7.467579 6 C s
130 -7.284957 5 C s 132 -6.389435 5 C py
126 -5.627118 5 C s 101 4.719394 4 C s
159 -4.678978 6 C s 102 3.989022 4 C px
217 3.205862 8 N s 157 2.996315 6 C py
Vector 161 Occ=0.000000D+00 E= 1.072174D+00
MO Center= -7.3D-02, -3.4D-03, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.660574 4 C s 39 9.953449 2 C s
68 -9.007040 3 C s 184 -8.316596 7 C s
126 -7.998418 5 C s 101 6.718545 4 C s
72 4.980283 3 C s 45 -4.289572 2 C py
99 -4.221557 4 C py 43 -4.172455 2 C s
Vector 162 Occ=0.000000D+00 E= 1.080879D+00
MO Center= -1.1D-01, -3.1D-01, 5.4D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 20.317327 5 C s 155 -20.175051 6 C s
184 17.485947 7 C s 39 -13.809544 2 C s
68 10.428440 3 C s 157 -10.062468 6 C py
186 7.871167 7 C py 127 -5.428729 5 C px
40 -4.931351 2 C px 97 -4.945065 4 C s
Vector 163 Occ=0.000000D+00 E= 1.092211D+00
MO Center= -8.6D-01, 2.4D-01, 1.2D-03, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.198556 3 C s 39 -8.062063 2 C s
97 -7.890658 4 C s 130 -7.175630 5 C s
132 -5.527813 5 C py 126 5.444304 5 C s
101 4.239612 4 C s 185 -4.196671 7 C px
159 -3.987918 6 C s 102 3.782543 4 C px
Vector 164 Occ=0.000000D+00 E= 1.097424D+00
MO Center= 1.1D+00, -8.1D-01, -1.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.777201 10 O s 72 -7.407445 3 C s
246 -5.026938 9 O s 130 4.634726 5 C s
132 4.609521 5 C py 184 -4.438671 7 C s
39 4.304465 2 C s 217 -4.190139 8 N s
220 -4.149807 8 N pz 155 3.954839 6 C s
Vector 165 Occ=0.000000D+00 E= 1.108032D+00
MO Center= -6.1D-01, 5.0D-01, 2.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 18.906778 7 C s 72 11.406980 3 C s
217 -10.928789 8 N s 101 10.841662 4 C s
97 -9.621420 4 C s 186 8.091392 7 C py
43 -7.819429 2 C s 130 -7.597929 5 C s
126 7.513950 5 C s 157 -7.485613 6 C py
Vector 166 Occ=0.000000D+00 E= 1.114833D+00
MO Center= 1.4D-01, 1.6D-01, 1.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.289737 5 C s 43 7.502648 2 C s
101 -7.436925 4 C s 155 -5.832809 6 C s
73 4.579300 3 C px 39 -4.551998 2 C s
157 -4.126949 6 C py 45 3.557872 2 C py
128 -2.898280 5 C py 68 2.869807 3 C s
Vector 167 Occ=0.000000D+00 E= 1.128056D+00
MO Center= -6.9D-02, -5.3D-02, -5.5D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 16.891804 7 C s 68 13.560392 3 C s
155 -9.833947 6 C s 39 -9.201501 2 C s
97 -7.997968 4 C s 101 -7.799449 4 C s
43 7.227097 2 C s 156 6.504903 6 C px
127 -6.307447 5 C px 300 5.924637 11 O s
Vector 168 Occ=0.000000D+00 E= 1.131675D+00
MO Center= 4.8D-01, 4.8D-01, -1.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -11.848461 4 C s 43 11.687656 2 C s
97 -10.462217 4 C s 68 9.670391 3 C s
217 -8.587210 8 N s 73 6.808009 3 C px
99 5.320044 4 C py 45 5.153921 2 C py
102 5.135930 4 C px 128 4.985588 5 C py
Vector 169 Occ=0.000000D+00 E= 1.149479D+00
MO Center= -3.2D-01, 8.4D-02, -4.3D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.755924 4 C s 184 -8.603733 7 C s
39 -7.055232 2 C s 101 -5.813834 4 C s
43 5.647269 2 C s 155 5.481166 6 C s
69 -5.160425 3 C px 185 -5.001978 7 C px
10 4.327862 1 O s 275 4.066576 10 O s
Vector 170 Occ=0.000000D+00 E= 1.157618D+00
MO Center= 1.9D-01, -1.8D-01, -1.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 19.036302 7 C s 97 -15.879231 4 C s
126 15.807045 5 C s 39 -14.738296 2 C s
155 -14.326174 6 C s 217 11.265981 8 N s
68 10.461533 3 C s 72 10.430717 3 C s
40 -10.176633 2 C px 246 -9.637126 9 O s
Vector 171 Occ=0.000000D+00 E= 1.163301D+00
MO Center= -4.4D-01, 2.6D-01, 2.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.027274 3 C s 97 -11.293626 4 C s
184 11.148632 7 C s 101 7.333614 4 C s
155 -6.675879 6 C s 43 -6.149929 2 C s
40 -5.767785 2 C px 70 -4.408267 3 C py
156 4.157291 6 C px 44 -3.680234 2 C px
Vector 172 Occ=0.000000D+00 E= 1.183235D+00
MO Center= -5.2D-01, 6.4D-01, 4.0D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 9.048657 2 C px 10 8.055916 1 O s
72 -8.032248 3 C s 101 -7.012763 4 C s
126 -6.579289 5 C s 127 -5.863342 5 C px
300 5.883328 11 O s 155 -5.688887 6 C s
70 4.823086 3 C py 130 4.817923 5 C s
Vector 173 Occ=0.000000D+00 E= 1.189324D+00
MO Center= -1.9D-01, 9.8D-01, 1.6D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 20.100205 3 C s 155 -10.993107 6 C s
184 9.409194 7 C s 97 -9.004569 4 C s
98 6.390152 4 C px 39 -6.308881 2 C s
40 -5.929441 2 C px 70 -5.512987 3 C py
69 5.280147 3 C px 44 -4.766698 2 C px
Vector 174 Occ=0.000000D+00 E= 1.201923D+00
MO Center= 3.7D-01, -4.9D-01, -2.3D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.248902 5 C s 68 11.032980 3 C s
97 -9.868510 4 C s 39 -6.912301 2 C s
127 -6.696834 5 C px 275 -6.583894 10 O s
155 -6.049649 6 C s 217 5.495453 8 N s
99 5.459942 4 C py 70 -4.445256 3 C py
Vector 175 Occ=0.000000D+00 E= 1.208449D+00
MO Center= 1.0D-01, -2.2D-01, 8.5D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -11.893927 10 O s 72 11.523749 3 C s
126 -9.855059 5 C s 217 8.210840 8 N s
130 -7.578533 5 C s 101 7.529663 4 C s
132 -7.059846 5 C py 159 -5.861006 6 C s
246 5.817053 9 O s 43 -4.734355 2 C s
Vector 176 Occ=0.000000D+00 E= 1.220226D+00
MO Center= 5.3D-01, 1.1D-01, -1.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.325027 2 C s 217 -10.916074 8 N s
101 7.306561 4 C s 275 6.508404 10 O s
43 -5.968992 2 C s 184 -5.395661 7 C s
213 5.216100 8 N s 242 -4.750299 9 O s
271 -4.760199 10 O s 73 -4.099490 3 C px
Vector 177 Occ=0.000000D+00 E= 1.230219D+00
MO Center= 6.3D-01, -8.9D-01, -2.2D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 17.134228 9 O s 126 14.316119 5 C s
217 -13.163716 8 N s 39 -10.986842 2 C s
218 -8.905501 8 N px 184 7.715151 7 C s
242 -7.493941 9 O s 155 -6.931446 6 C s
220 6.839792 8 N pz 275 -6.833218 10 O s
Vector 178 Occ=0.000000D+00 E= 1.240478D+00
MO Center= -2.6D-01, 6.2D-02, 2.8D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 14.522079 7 C s 39 -10.297521 2 C s
155 -8.621730 6 C s 40 -7.741444 2 C px
217 -6.637246 8 N s 126 6.098125 5 C s
10 -5.996303 1 O s 68 5.904658 3 C s
72 -5.535237 3 C s 102 -5.123082 4 C px
Vector 179 Occ=0.000000D+00 E= 1.260454D+00
MO Center= 1.7D-01, -6.5D-01, -1.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.579631 10 O s 72 -10.017264 3 C s
39 8.483510 2 C s 271 -8.484440 10 O s
132 7.162381 5 C py 217 -6.734603 8 N s
246 -6.734552 9 O s 242 6.587771 9 O s
68 -6.175555 3 C s 130 6.161652 5 C s
Vector 180 Occ=0.000000D+00 E= 1.271042D+00
MO Center= -3.3D-01, 9.6D-01, 7.7D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 22.405094 3 C s 155 -20.203461 6 C s
97 -16.942102 4 C s 184 15.817033 7 C s
39 -15.229887 2 C s 43 -14.554575 2 C s
127 -12.739807 5 C px 72 -12.617090 3 C s
98 12.592187 4 C px 101 11.839625 4 C s
Vector 181 Occ=0.000000D+00 E= 1.281536D+00
MO Center= 4.7D-01, -3.4D-01, 5.1D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.584310 2 C s 184 -11.015743 7 C s
97 10.798250 4 C s 275 -8.339748 10 O s
99 -7.714138 4 C py 271 7.648079 10 O s
68 -7.586843 3 C s 128 -7.323185 5 C py
127 7.109888 5 C px 186 -6.417463 7 C py
Vector 182 Occ=0.000000D+00 E= 1.293774D+00
MO Center= -3.3D-01, 1.8D-01, 4.5D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.926643 4 C s 155 -9.444099 6 C s
69 -8.139329 3 C px 41 -5.950693 2 C py
101 -5.237591 4 C s 43 4.949714 2 C s
39 -4.812109 2 C s 98 -4.691982 4 C px
74 4.591429 3 C py 213 -4.239469 8 N s
Vector 183 Occ=0.000000D+00 E= 1.300365D+00
MO Center= -5.8D-01, 2.6D-01, 5.7D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 17.471212 6 C s 126 -9.257730 5 C s
72 -8.897397 3 C s 68 -8.825777 3 C s
217 -8.688455 8 N s 184 7.762698 7 C s
41 7.588688 2 C py 97 7.320059 4 C s
127 6.981847 5 C px 130 5.815201 5 C s
Vector 184 Occ=0.000000D+00 E= 1.317809D+00
MO Center= -6.2D-01, 3.5D-01, 1.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.415157 3 C s 39 -13.980869 2 C s
97 -11.940538 4 C s 126 10.113406 5 C s
70 -5.622987 3 C py 40 -5.511423 2 C px
99 5.526728 4 C py 127 -5.223864 5 C px
10 -4.818212 1 O s 98 4.100463 4 C px
Vector 185 Occ=0.000000D+00 E= 1.328881D+00
MO Center= -7.8D-02, 3.4D-01, 4.9D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.441308 6 C s 184 -13.263600 7 C s
68 12.074895 3 C s 97 -10.049981 4 C s
156 -6.452842 6 C px 185 -4.621934 7 C px
98 4.321545 4 C px 72 -4.225035 3 C s
217 -4.029625 8 N s 151 -3.704218 6 C s
Vector 186 Occ=0.000000D+00 E= 1.348407D+00
MO Center= -5.3D-01, 9.6D-01, 1.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.627817 6 C s 97 -5.829927 4 C s
128 4.431334 5 C py 126 -3.787475 5 C s
186 -3.738605 7 C py 41 -3.630885 2 C py
72 -3.637884 3 C s 98 -3.164628 4 C px
190 -3.119087 7 C py 69 -2.986590 3 C px
Vector 187 Occ=0.000000D+00 E= 1.353427D+00
MO Center= 1.3D-01, 1.1D+00, -1.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 22.209030 7 C s 155 -14.347691 6 C s
39 -9.395860 2 C s 156 9.252634 6 C px
127 -9.200002 5 C px 97 -7.882394 4 C s
157 -7.333653 6 C py 185 6.893187 7 C px
40 -6.700738 2 C px 300 6.357007 11 O s
Vector 188 Occ=0.000000D+00 E= 1.366171D+00
MO Center= -4.4D-01, 1.5D+00, 8.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.088852 5 C s 68 -8.258923 3 C s
155 -7.583875 6 C s 98 -5.913455 4 C px
69 -5.618726 3 C px 99 5.391163 4 C py
41 -5.262982 2 C py 74 -5.118488 3 C py
184 -3.978238 7 C s 70 -3.704610 3 C py
Vector 189 Occ=0.000000D+00 E= 1.379196D+00
MO Center= -8.8D-01, 8.9D-01, 1.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 14.262123 6 C px 128 12.911121 5 C py
185 9.201378 7 C px 39 -8.302231 2 C s
184 8.095149 7 C s 98 -6.109050 4 C px
99 6.039672 4 C py 70 -5.840385 3 C py
41 -5.726004 2 C py 157 5.432571 6 C py
Vector 190 Occ=0.000000D+00 E= 1.400084D+00
MO Center= 2.2D-01, 3.1D-01, -4.2D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 24.165567 5 C s 97 -15.201783 4 C s
155 -14.541739 6 C s 127 -12.264566 5 C px
72 10.518940 3 C s 39 9.170245 2 C s
300 9.214786 11 O s 157 -7.560573 6 C py
130 -6.651616 5 C s 99 5.469538 4 C py
Vector 191 Occ=0.000000D+00 E= 1.400273D+00
MO Center= 9.4D-02, 8.9D-01, -3.9D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.317663 2 C s 101 -7.570625 4 C s
39 -7.248859 2 C s 184 6.628909 7 C s
40 -6.472589 2 C px 72 6.440843 3 C s
73 6.447190 3 C px 130 -6.389228 5 C s
68 6.059853 3 C s 102 5.779174 4 C px
Vector 192 Occ=0.000000D+00 E= 1.409897D+00
MO Center= -3.0D-01, 5.4D-01, -1.3D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.666178 2 C s 184 -10.334012 7 C s
97 -9.304384 4 C s 43 -7.667782 2 C s
126 6.983106 5 C s 101 6.672399 4 C s
102 -6.516083 4 C px 73 -5.747727 3 C px
130 5.758066 5 C s 155 5.007697 6 C s
Vector 193 Occ=0.000000D+00 E= 1.419019D+00
MO Center= -1.0D+00, 3.6D-01, 1.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 18.341003 3 C s 41 -11.712908 2 C py
185 10.615224 7 C px 157 8.264644 6 C py
128 7.708038 5 C py 156 7.676190 6 C px
70 -7.520710 3 C py 39 -7.129321 2 C s
97 -7.037722 4 C s 10 -6.530829 1 O s
Vector 194 Occ=0.000000D+00 E= 1.443860D+00
MO Center= -2.0D-01, 6.8D-01, 8.2D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 22.102097 2 C s 184 -20.025303 7 C s
97 19.746506 4 C s 68 -19.190490 3 C s
155 18.194262 6 C s 126 -17.852234 5 C s
72 11.934415 3 C s 43 9.730499 2 C s
102 9.069123 4 C px 130 -8.896988 5 C s
Vector 195 Occ=0.000000D+00 E= 1.460157D+00
MO Center= 3.5D-02, -2.8D-01, 3.5D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 21.816485 6 C s 39 18.238572 2 C s
184 -15.373198 7 C s 126 -13.661422 5 C s
97 13.304448 4 C s 68 -12.252899 3 C s
186 -7.735583 7 C py 127 6.345497 5 C px
40 6.093442 2 C px 43 6.016383 2 C s
Vector 196 Occ=0.000000D+00 E= 1.467086D+00
MO Center= -2.6D-01, 4.8D-01, 5.7D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 29.835348 7 C s 155 -23.489640 6 C s
126 20.814854 5 C s 68 17.903444 3 C s
97 -17.694520 4 C s 39 -15.680634 2 C s
43 15.472665 2 C s 101 -14.389175 4 C s
156 11.455179 6 C px 102 11.189453 4 C px
Vector 197 Occ=0.000000D+00 E= 1.485397D+00
MO Center= 4.8D-01, 1.2D+00, -1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 24.431331 4 C s 68 -18.760289 3 C s
39 16.297621 2 C s 126 -15.365109 5 C s
155 14.135160 6 C s 184 -13.459581 7 C s
156 -6.950882 6 C px 127 5.945713 5 C px
185 -5.406982 7 C px 40 4.915896 2 C px
Vector 198 Occ=0.000000D+00 E= 1.515018D+00
MO Center= -1.9D-01, 5.7D-01, 5.2D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.634870 5 C s 157 -7.516479 6 C py
213 -5.569778 8 N s 127 -4.961977 5 C px
73 -4.898966 3 C px 130 4.311656 5 C s
72 -4.081846 3 C s 41 3.461075 2 C py
186 3.468086 7 C py 332 -3.350510 13 H s
Vector 199 Occ=0.000000D+00 E= 1.542140D+00
MO Center= 8.9D-02, -9.1D-01, -1.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.114915 3 C s 97 -7.832116 4 C s
43 -6.281760 2 C s 185 6.024958 7 C px
155 -5.270853 6 C s 41 -5.205457 2 C py
126 4.593161 5 C s 39 -4.394732 2 C s
101 4.303915 4 C s 156 4.170666 6 C px
Vector 200 Occ=0.000000D+00 E= 1.564263D+00
MO Center= 2.0D-01, -5.8D-01, -5.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.597604 5 C s 213 -12.647889 8 N s
155 -11.657082 6 C s 157 -10.824844 6 C py
97 -9.111750 4 C s 127 -8.905459 5 C px
184 8.259907 7 C s 156 6.490941 6 C px
186 5.267574 7 C py 68 5.221216 3 C s
Vector 201 Occ=0.000000D+00 E= 1.609610D+00
MO Center= -2.9D-01, -1.3D-01, 6.0D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -5.181471 4 C s 184 5.187791 7 C s
43 4.990949 2 C s 97 -3.982889 4 C s
73 3.792089 3 C px 213 -3.662923 8 N s
156 3.286163 6 C px 45 2.552192 2 C py
41 -2.512770 2 C py 351 -2.501264 15 H s
Vector 202 Occ=0.000000D+00 E= 1.640291D+00
MO Center= 1.6D-01, -2.3D-02, 1.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.772899 3 C s 102 4.123517 4 C px
43 3.716185 2 C s 97 3.667300 4 C s
132 -3.605939 5 C py 130 -3.572001 5 C s
73 3.240023 3 C px 184 3.217796 7 C s
68 -2.989926 3 C s 155 -2.852381 6 C s
Vector 203 Occ=0.000000D+00 E= 1.650375D+00
MO Center= -2.5D-02, -5.9D-01, -2.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.390830 4 C s 184 -6.364008 7 C s
126 -5.927232 5 C s 157 5.514604 6 C py
68 -4.753702 3 C s 39 4.220961 2 C s
213 3.823263 8 N s 127 3.772535 5 C px
69 -3.647563 3 C px 98 -3.361572 4 C px
Vector 204 Occ=0.000000D+00 E= 1.698117D+00
MO Center= 1.1D+00, -3.4D-01, -2.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.504168 6 C s 215 -5.283839 8 N py
213 -4.679196 8 N s 68 -4.378682 3 C s
157 -4.143526 6 C py 97 3.514242 4 C s
39 3.339092 2 C s 214 2.964612 8 N px
40 2.262333 2 C px 156 2.217308 6 C px
Vector 205 Occ=0.000000D+00 E= 1.723165D+00
MO Center= 9.1D-01, -1.7D+00, -1.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.731910 7 C s 156 5.394512 6 C px
214 -4.504743 8 N px 155 -3.887145 6 C s
242 3.749959 9 O s 39 -3.708157 2 C s
271 -3.634510 10 O s 216 3.198008 8 N pz
185 2.552724 7 C px 215 -2.242785 8 N py
Vector 206 Occ=0.000000D+00 E= 1.751458D+00
MO Center= -1.1D+00, 2.3D-01, 9.7D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 4.392364 6 C py 215 3.995431 8 N py
184 -3.016791 7 C s 213 2.690310 8 N s
156 -2.635685 6 C px 72 2.091684 3 C s
126 -1.636997 5 C s 101 1.623107 4 C s
127 1.620954 5 C px 217 1.561711 8 N s
Vector 207 Occ=0.000000D+00 E= 1.754591D+00
MO Center= -1.5D-01, 3.5D-01, 1.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 -5.597262 6 C py 126 5.491179 5 C s
213 -4.675494 8 N s 97 -4.466363 4 C s
72 -4.110328 3 C s 127 -4.123537 5 C px
155 -3.844191 6 C s 184 3.623882 7 C s
156 2.978773 6 C px 132 2.581257 5 C py
Vector 208 Occ=0.000000D+00 E= 1.793418D+00
MO Center= 7.7D-01, -1.0D+00, -1.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 15.438798 8 N s 217 -9.559603 8 N s
157 4.457871 6 C py 209 -3.328340 8 N s
215 3.057286 8 N py 72 3.013168 3 C s
126 -2.969281 5 C s 185 2.885765 7 C px
102 2.838550 4 C px 151 -2.759447 6 C s
Vector 209 Occ=0.000000D+00 E= 1.863471D+00
MO Center= -8.6D-02, 1.5D+00, 4.5D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.049844 3 C s 98 5.572388 4 C px
97 -5.075970 4 C s 69 4.764018 3 C px
112 4.735354 4 C dxy 83 4.651160 3 C dxy
43 -3.623212 2 C s 101 3.631648 4 C s
156 -3.023836 6 C px 128 -2.970455 5 C py
Vector 210 Occ=0.000000D+00 E= 1.871076D+00
MO Center= -3.7D-03, 4.6D-01, 7.7D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.986668 8 N s 144 1.828022 5 C dyz
171 1.613550 6 C dxz 57 -1.548077 2 C dyz
209 -1.417474 8 N s 84 -1.374415 3 C dxz
217 -1.374742 8 N s 43 1.290537 2 C s
113 -1.192748 4 C dxz 227 -1.155219 8 N dxx
Vector 211 Occ=0.000000D+00 E= 1.885044D+00
MO Center= -1.5D-01, 2.2D-01, 1.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.807950 7 C s 72 4.301547 3 C s
155 -3.605908 6 C s 56 -3.279609 2 C dyy
156 2.647580 6 C px 130 -2.539511 5 C s
198 2.503745 7 C dxx 126 2.423580 5 C s
132 -2.402604 5 C py 68 2.364204 3 C s
Vector 212 Occ=0.000000D+00 E= 1.908566D+00
MO Center= -2.5D-01, 3.7D-01, -7.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.331710 4 C s 68 -5.186177 3 C s
127 4.600048 5 C px 126 -4.481690 5 C s
155 4.097548 6 C s 157 3.761581 6 C py
39 3.597460 2 C s 213 -3.302066 8 N s
143 -3.248306 5 C dyy 69 -3.152188 3 C px
Vector 213 Occ=0.000000D+00 E= 1.916297D+00
MO Center= -9.6D-01, 3.5D-01, 1.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.334885 4 C s 68 -7.105536 3 C s
184 -6.195782 7 C s 127 6.110346 5 C px
126 -5.724048 5 C s 155 5.673229 6 C s
39 5.492828 2 C s 157 4.519925 6 C py
56 4.474595 2 C dyy 40 4.418680 2 C px
Vector 214 Occ=0.000000D+00 E= 1.939141D+00
MO Center= -4.1D-01, 3.5D-02, 1.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.292881 6 C s 68 -1.863233 3 C s
128 1.704267 5 C py 69 -1.686229 3 C px
98 -1.677993 4 C px 198 1.648160 7 C dxx
56 -1.529250 2 C dyy 199 1.520451 7 C dxy
97 1.456153 4 C s 184 -1.413904 7 C s
Vector 215 Occ=0.000000D+00 E= 1.971442D+00
MO Center= 1.0D-02, -6.1D-01, -7.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.299360 7 C s 97 -7.259864 4 C s
68 6.857893 3 C s 155 -6.836337 6 C s
156 6.650259 6 C px 40 -6.025378 2 C px
185 4.794843 7 C px 39 -4.679563 2 C s
127 -3.637897 5 C px 201 3.506985 7 C dyy
Vector 216 Occ=0.000000D+00 E= 2.029295D+00
MO Center= -6.4D-01, 3.5D-01, 8.6D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.019441 7 C s 39 -6.311091 2 C s
213 -5.970407 8 N s 156 5.223700 6 C px
43 -4.964320 2 C s 101 4.978921 4 C s
127 -4.543605 5 C px 155 -4.409810 6 C s
53 4.341581 2 C dxx 97 -3.760414 4 C s
Vector 217 Occ=0.000000D+00 E= 2.060717D+00
MO Center= 7.9D-01, -9.3D-01, -9.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.946781 3 C s 101 2.870137 4 C s
213 -2.714119 8 N s 157 -2.582753 6 C py
155 -2.421421 6 C s 126 2.266810 5 C s
43 -2.214018 2 C s 127 -2.104026 5 C px
130 -1.908347 5 C s 142 -1.725445 5 C dxz
Vector 218 Occ=0.000000D+00 E= 2.119796D+00
MO Center= -1.1D-01, 3.2D-01, -2.9D-03, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.492101 3 C s 213 6.403658 8 N s
102 5.501633 4 C px 199 5.291759 7 C dxy
170 4.910482 6 C dxy 130 -4.701793 5 C s
351 -4.613397 15 H s 85 -4.570904 3 C dyy
331 4.585646 13 H s 64 -4.489734 3 C s
Vector 219 Occ=0.000000D+00 E= 2.163918D+00
MO Center= 2.2D-01, -3.9D-01, -3.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 6.590464 4 C dxy 341 -6.613614 14 H s
331 6.306840 13 H s 83 6.201689 3 C dxy
10 -5.180259 1 O s 114 5.068663 4 C dyy
85 -4.803798 3 C dyy 140 -4.801597 5 C dxx
53 4.295224 2 C dxx 199 -4.222397 7 C dxy
Vector 220 Occ=0.000000D+00 E= 2.189914D+00
MO Center= 8.5D-01, -1.4D+00, -1.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.360743 8 N s 232 -3.359023 8 N dzz
72 -3.278211 3 C s 130 3.125300 5 C s
230 -2.949359 8 N dyy 351 2.934673 15 H s
43 -2.858065 2 C s 209 -2.805890 8 N s
73 -2.723030 3 C px 201 -2.688279 7 C dyy
Vector 221 Occ=0.000000D+00 E= 2.251649D+00
MO Center= -1.5D+00, 2.1D-01, 1.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.497458 3 C s 321 -5.815831 12 H s
130 -5.639470 5 C s 43 5.449074 2 C s
10 5.305475 1 O s 73 5.298979 3 C px
102 4.719328 4 C px 39 -4.344571 2 C s
101 -4.112762 4 C s 12 4.074288 1 O py
Vector 222 Occ=0.000000D+00 E= 2.267232D+00
MO Center= 1.2D+00, 4.5D-01, -1.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 10.846559 11 O s 72 -7.542646 3 C s
361 -7.053519 16 H s 68 5.885225 3 C s
302 5.204323 11 O py 130 5.029267 5 C s
39 -4.824892 2 C s 132 4.779156 5 C py
155 -4.641991 6 C s 184 4.578857 7 C s
Vector 223 Occ=0.000000D+00 E= 2.288921D+00
MO Center= 3.1D-01, -2.4D-01, -6.4D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 4.175922 5 C px 170 3.762457 6 C dxy
300 -3.606348 11 O s 155 3.451574 6 C s
199 2.861104 7 C dxy 72 2.423202 3 C s
101 2.175285 4 C s 301 2.137379 11 O px
157 2.087996 6 C py 97 2.068740 4 C s
Vector 224 Occ=0.000000D+00 E= 2.348449D+00
MO Center= -2.9D-01, 5.8D-01, 4.9D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.275924 1 O s 300 -9.166325 11 O s
97 5.575033 4 C s 140 5.343495 5 C dxx
127 5.266005 5 C px 155 5.148540 6 C s
184 -4.994457 7 C s 53 -4.871159 2 C dxx
68 -4.699115 3 C s 40 4.562525 2 C px
Vector 225 Occ=0.000000D+00 E= 2.395601D+00
MO Center= -5.3D-01, 4.3D-01, 1.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.660385 1 O s 101 -8.047817 4 C s
126 7.334826 5 C s 43 6.658486 2 C s
213 -5.376434 8 N s 72 -5.058556 3 C s
157 -4.743672 6 C py 53 -4.646911 2 C dxx
127 -4.292864 5 C px 140 -4.260783 5 C dxx
Vector 226 Occ=0.000000D+00 E= 2.424069D+00
MO Center= 1.5D+00, -1.4D+00, -6.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.133638 9 O s 217 5.311315 8 N s
213 -4.805664 8 N s 155 -4.375876 6 C s
214 -3.513509 8 N px 243 -3.422876 9 O px
245 2.576470 9 O pz 39 -2.514379 2 C s
184 2.263096 7 C s 216 2.233860 8 N pz
Vector 227 Occ=0.000000D+00 E= 2.428857D+00
MO Center= -6.7D-01, -6.0D-01, 3.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.782718 10 O s 68 5.095111 3 C s
10 -5.058290 1 O s 83 4.831626 3 C dxy
331 4.847291 13 H s 112 4.676378 4 C dxy
341 -4.068607 14 H s 85 -3.998914 3 C dyy
97 -3.423188 4 C s 54 3.405712 2 C dxy
Vector 228 Occ=0.000000D+00 E= 2.454504D+00
MO Center= -4.5D-02, 3.3D-01, 8.9D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.637446 3 C s 39 -8.642712 2 C s
83 7.699441 3 C dxy 68 7.571691 3 C s
112 7.448065 4 C dxy 97 -7.274404 4 C s
130 -6.977458 5 C s 126 6.406332 5 C s
331 6.307012 13 H s 199 -5.777985 7 C dxy
Vector 229 Occ=0.000000D+00 E= 2.465195D+00
MO Center= 6.1D-01, 6.7D-01, -5.7D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.289324 11 O s 97 -5.500358 4 C s
68 4.245138 3 C s 127 -3.998938 5 C px
43 -3.855599 2 C s 101 3.863020 4 C s
141 3.847966 5 C dxy 341 -3.467031 14 H s
114 3.394498 4 C dyy 361 -3.367779 16 H s
Vector 230 Occ=0.000000D+00 E= 2.492812D+00
MO Center= 4.8D-01, -9.6D-01, -2.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.028716 4 C s 72 6.741051 3 C s
43 -6.373173 2 C s 271 4.758438 10 O s
130 -4.502183 5 C s 45 -3.894089 2 C py
242 -3.809286 9 O s 199 -3.638732 7 C dxy
132 -3.580029 5 C py 159 -3.315581 6 C s
Vector 231 Occ=0.000000D+00 E= 2.523244D+00
MO Center= -5.0D-01, 8.6D-01, 8.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.971659 3 C s 199 -1.437571 7 C dxy
130 -1.396006 5 C s 170 -1.299925 6 C dxy
351 1.245087 15 H s 39 -1.209623 2 C s
132 -1.105311 5 C py 101 0.954084 4 C s
184 0.895491 7 C s 242 0.835927 9 O s
Vector 232 Occ=0.000000D+00 E= 2.584150D+00
MO Center= 1.1D+00, -1.8D+00, -2.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.198644 8 N s 300 -3.837563 11 O s
155 3.254141 6 C s 157 3.068719 6 C py
127 2.971134 5 C px 126 -2.723497 5 C s
184 -2.657307 7 C s 169 -2.581348 6 C dxx
228 2.500917 8 N dxy 242 2.453633 9 O s
Vector 233 Occ=0.000000D+00 E= 2.655414D+00
MO Center= -2.2D+00, 9.7D-01, 3.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.836305 3 C s 68 -3.414963 3 C s
130 -3.248202 5 C s 14 2.910890 1 O s
39 -2.905522 2 C s 199 2.312243 7 C dxy
101 2.261766 4 C s 126 -2.132193 5 C s
351 -2.074479 15 H s 43 -1.995243 2 C s
Vector 234 Occ=0.000000D+00 E= 2.680276D+00
MO Center= 1.1D+00, 9.2D-01, -1.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.599459 5 C s 185 -2.858795 7 C px
128 -2.648676 5 C py 156 -2.568418 6 C px
157 -2.580178 6 C py 304 -2.255457 11 O s
141 2.207937 5 C dxy 97 2.168437 4 C s
68 -2.106759 3 C s 131 2.084568 5 C px
Vector 235 Occ=0.000000D+00 E= 2.710299D+00
MO Center= -7.9D-01, 1.5D+00, 1.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.250747 3 C s 67 1.115409 3 C pz
184 1.053107 7 C s 97 -1.031787 4 C s
155 -0.987522 6 C s 63 -0.822741 3 C pz
96 0.776023 4 C pz 39 -0.763902 2 C s
38 -0.698971 2 C pz 183 -0.640734 7 C pz
Vector 236 Occ=0.000000D+00 E= 2.740391D+00
MO Center= -7.0D-01, 1.2D+00, 1.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.596907 5 C s 213 -1.370730 8 N s
157 -1.094598 6 C py 96 1.070757 4 C pz
185 -1.010537 7 C px 38 -0.861141 2 C pz
156 -0.842963 6 C px 67 -0.820873 3 C pz
39 -0.809319 2 C s 128 -0.790625 5 C py
Vector 237 Occ=0.000000D+00 E= 2.783426D+00
MO Center= 1.1D-01, 3.4D-01, -1.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.969406 8 N s 213 1.709402 8 N s
246 -1.575256 9 O s 72 1.504276 3 C s
125 1.379845 5 C pz 300 -1.165702 11 O s
130 -1.045616 5 C s 183 -1.024118 7 C pz
160 -1.009317 6 C px 121 -0.952706 5 C pz
Vector 238 Occ=0.000000D+00 E= 2.811654D+00
MO Center= -3.9D-01, 8.7D-01, 7.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.657303 3 C s 101 3.265804 4 C s
331 2.775603 13 H s 130 -2.714450 5 C s
341 2.651346 14 H s 132 -2.356657 5 C py
40 -2.104386 2 C px 300 -2.080302 11 O s
10 -1.763497 1 O s 68 1.752706 3 C s
Vector 239 Occ=0.000000D+00 E= 2.838457D+00
MO Center= -2.5D-01, 1.3D+00, 4.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.196682 5 C s 184 -3.218288 7 C s
341 -3.202220 14 H s 40 3.180991 2 C px
331 -3.076028 13 H s 127 -3.043900 5 C px
155 -2.787321 6 C s 39 2.710100 2 C s
128 -2.569837 5 C py 68 -2.315714 3 C s
Vector 240 Occ=0.000000D+00 E= 2.915976D+00
MO Center= -4.2D-01, 9.2D-01, 6.4D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.499182 4 C s 72 2.256937 3 C s
184 1.945720 7 C s 126 -1.813076 5 C s
43 -1.802965 2 C s 156 1.434625 6 C px
39 -1.227374 2 C s 130 -1.223511 5 C s
132 -1.210555 5 C py 45 -1.109452 2 C py
Vector 241 Occ=0.000000D+00 E= 2.935591D+00
MO Center= -7.9D-01, 1.6D-01, 1.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.216062 7 C s 186 5.570220 7 C py
155 -5.064969 6 C s 157 -4.540396 6 C py
97 4.499786 4 C s 351 4.445074 15 H s
68 -3.588232 3 C s 213 -3.461105 8 N s
331 -2.886059 13 H s 99 -2.771431 4 C py
Vector 242 Occ=0.000000D+00 E= 3.003936D+00
MO Center= -4.5D-01, 7.1D-01, 7.7D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.636366 8 N s 213 2.184209 8 N s
246 -2.175817 9 O s 275 -1.826746 10 O s
72 1.614718 3 C s 130 -1.394121 5 C s
184 -1.137659 7 C s 39 1.127150 2 C s
159 -1.062641 6 C s 300 -1.014724 11 O s
Vector 243 Occ=0.000000D+00 E= 3.014278D+00
MO Center= -4.0D-01, 8.4D-01, 6.4D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.970786 8 N s 125 0.852982 5 C pz
96 -0.776320 4 C pz 86 -0.772143 3 C dyz
67 0.691391 3 C pz 101 -0.694700 4 C s
183 0.675929 7 C pz 46 -0.641058 2 C pz
202 0.642661 7 C dyz 275 -0.644230 10 O s
Vector 244 Occ=0.000000D+00 E= 3.040292D+00
MO Center= -2.8D-01, 8.0D-01, 3.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.827734 5 C s 217 -1.539465 8 N s
72 1.426038 3 C s 213 -1.407635 8 N s
157 -1.224143 6 C py 155 -1.106645 6 C s
101 1.100067 4 C s 246 1.100969 9 O s
127 -1.070928 5 C px 130 -0.928120 5 C s
Vector 245 Occ=0.000000D+00 E= 3.087663D+00
MO Center= -1.1D+00, 7.4D-01, 1.5D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.880830 1 O s 300 5.916410 11 O s
126 4.441616 5 C s 157 -3.601696 6 C py
14 -3.538232 1 O s 43 3.483304 2 C s
101 -3.495483 4 C s 127 -3.000125 5 C px
213 -2.944559 8 N s 155 -2.694314 6 C s
Vector 246 Occ=0.000000D+00 E= 3.141574D+00
MO Center= 7.1D-01, -1.4D+00, -1.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.381850 8 N s 242 6.852142 9 O s
246 -6.355770 9 O s 271 6.187309 10 O s
275 -5.536197 10 O s 161 3.394152 6 C py
155 2.842704 6 C s 160 -2.477978 6 C px
157 2.432791 6 C py 351 -2.218432 15 H s
Vector 247 Occ=0.000000D+00 E= 3.164716D+00
MO Center= -3.2D-01, 7.3D-01, 6.9D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 5.334140 9 O s 242 -4.048857 9 O s
275 -4.062595 10 O s 271 3.219918 10 O s
68 2.550133 3 C s 218 -2.516496 8 N px
220 2.265936 8 N pz 217 -2.194201 8 N s
10 -2.135333 1 O s 184 1.818421 7 C s
Vector 248 Occ=0.000000D+00 E= 3.165633D+00
MO Center= 6.7D-01, -9.7D-01, -8.8D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.176569 10 O s 246 -8.837622 9 O s
271 -7.755862 10 O s 242 7.055878 9 O s
218 4.651492 8 N px 220 -4.420016 8 N pz
97 3.927920 4 C s 300 -3.391603 11 O s
219 3.092567 8 N py 155 3.013351 6 C s
Vector 249 Occ=0.000000D+00 E= 3.176474D+00
MO Center= 2.9D-01, 5.1D-01, 2.0D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 10.793205 11 O s 184 10.719085 7 C s
97 -10.476803 4 C s 68 9.606633 3 C s
155 -8.596546 6 C s 127 -6.117112 5 C px
10 -6.034400 1 O s 126 5.768080 5 C s
40 -4.292845 2 C px 39 -4.048650 2 C s
Vector 250 Occ=0.000000D+00 E= 3.209818D+00
MO Center= -4.1D-02, 4.0D-01, -8.5D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 7.121796 9 O s 242 -5.431407 9 O s
10 5.139710 1 O s 275 -4.814426 10 O s
300 3.473662 11 O s 126 3.235709 5 C s
218 -3.222367 8 N px 220 2.773253 8 N pz
271 2.760063 10 O s 40 2.642371 2 C px
Vector 251 Occ=0.000000D+00 E= 3.216552D+00
MO Center= -7.8D-01, 7.2D-01, 1.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 2.635583 10 O s 101 -1.745072 4 C s
126 -1.478383 5 C s 217 -1.463269 8 N s
43 1.421192 2 C s 155 1.344824 6 C s
300 -1.342086 11 O s 246 -1.320037 9 O s
97 1.263699 4 C s 271 -1.245705 10 O s
Vector 252 Occ=0.000000D+00 E= 3.237753D+00
MO Center= -4.7D-01, 2.1D-01, 6.8D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.861575 3 C s 130 -5.505073 5 C s
102 4.723772 4 C px 73 3.871444 3 C px
132 -3.744775 5 C py 43 3.431433 2 C s
103 -2.778955 4 C py 44 -2.746173 2 C px
155 -2.424891 6 C s 184 2.308750 7 C s
Vector 253 Occ=0.000000D+00 E= 3.244394D+00
MO Center= -3.3D-01, 1.0D+00, 6.0D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.458811 7 C s 97 -1.278552 4 C s
300 1.075380 11 O s 101 -1.027717 4 C s
49 0.930836 2 C dxz 136 0.907301 5 C dxz
109 0.804604 4 C dyz 157 -0.787736 6 C py
141 0.766078 5 C dxy 115 -0.740871 4 C dyz
Vector 254 Occ=0.000000D+00 E= 3.255113D+00
MO Center= 5.7D-02, 9.3D-01, 2.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.871192 3 C s 300 4.374017 11 O s
101 3.788566 4 C s 43 -3.659068 2 C s
155 -3.640921 6 C s 97 -3.085119 4 C s
103 2.960315 4 C py 40 -2.880105 2 C px
72 -2.844220 3 C s 10 -2.671536 1 O s
Vector 255 Occ=0.000000D+00 E= 3.270518D+00
MO Center= -2.0D-01, 6.6D-01, 2.8D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.212429 6 C s 97 -2.407639 4 C s
242 1.970012 9 O s 184 1.944593 7 C s
68 -1.441574 3 C s 128 1.273242 5 C py
72 1.242685 3 C s 41 1.136551 2 C py
213 -1.016207 8 N s 246 -1.009990 9 O s
Vector 256 Occ=0.000000D+00 E= 3.291435D+00
MO Center= -4.1D-01, 6.2D-01, 8.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.951741 4 C s 155 -4.780346 6 C s
184 -4.599724 7 C s 101 -4.501992 4 C s
217 4.377212 8 N s 43 3.277205 2 C s
275 -3.119725 10 O s 68 2.891528 3 C s
72 -2.900478 3 C s 271 2.642981 10 O s
Vector 257 Occ=0.000000D+00 E= 3.294922D+00
MO Center= -5.0D-01, 1.3D+00, 7.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.860703 1 O s 184 -5.735406 7 C s
40 4.384559 2 C px 39 4.138750 2 C s
300 2.888837 11 O s 127 -2.640456 5 C px
331 -2.572047 13 H s 126 2.395905 5 C s
246 -2.391366 9 O s 341 -2.328276 14 H s
Vector 258 Occ=0.000000D+00 E= 3.311542D+00
MO Center= -7.1D-01, 4.7D-01, 1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.436522 3 C s 97 -4.616995 4 C s
101 4.269572 4 C s 155 4.056195 6 C s
126 3.828919 5 C s 184 -3.715333 7 C s
99 3.622121 4 C py 132 -3.307408 5 C py
130 -3.288307 5 C s 300 2.591876 11 O s
Vector 259 Occ=0.000000D+00 E= 3.331607D+00
MO Center= -4.2D-01, 7.6D-01, 6.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.282722 3 C s 271 2.023375 10 O s
157 -1.969668 6 C py 127 -1.775390 5 C px
130 -1.783374 5 C s 214 1.660225 8 N px
39 1.608500 2 C s 216 -1.601882 8 N pz
126 1.588579 5 C s 40 1.551152 2 C px
Vector 260 Occ=0.000000D+00 E= 3.354290D+00
MO Center= -1.0D+00, 1.1D+00, 1.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.294037 2 C s 184 -5.314986 7 C s
126 -4.752689 5 C s 10 4.423918 1 O s
186 -3.896851 7 C py 72 -3.876596 3 C s
155 3.830672 6 C s 351 -3.302123 15 H s
157 3.091414 6 C py 103 2.685787 4 C py
Vector 261 Occ=0.000000D+00 E= 3.379303D+00
MO Center= -1.6D-01, 7.3D-01, 4.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.603426 3 C s 101 8.046066 4 C s
130 -5.966441 5 C s 43 -5.282294 2 C s
132 -4.887210 5 C py 159 -4.206162 6 C s
45 -3.868172 2 C py 188 -3.204690 7 C s
160 -3.175028 6 C px 189 3.150873 7 C px
Vector 262 Occ=0.000000D+00 E= 3.394162D+00
MO Center= 1.3D-01, 2.5D-01, -9.2D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.733091 5 C s 72 -4.977298 3 C s
39 -4.792366 2 C s 68 3.925744 3 C s
130 3.744997 5 C s 97 -3.633609 4 C s
217 -3.581689 8 N s 132 3.440543 5 C py
186 3.102787 7 C py 101 -2.866767 4 C s
Vector 263 Occ=0.000000D+00 E= 3.426929D+00
MO Center= -6.7D-01, 6.7D-01, 8.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.482048 2 C s 127 6.162829 5 C px
155 5.666653 6 C s 68 -5.319959 3 C s
184 -4.700324 7 C s 97 4.489998 4 C s
157 4.344253 6 C py 300 -3.792730 11 O s
126 -3.580198 5 C s 156 -2.988624 6 C px
Vector 264 Occ=0.000000D+00 E= 3.451733D+00
MO Center= -1.5D-01, 1.1D+00, 4.3D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -1.687985 4 C s 68 1.640232 3 C s
39 -1.408158 2 C s 126 1.097864 5 C s
184 0.966629 7 C s 115 0.953926 4 C dyz
100 -0.833697 4 C pz 144 0.831567 5 C dyz
84 0.818387 3 C dxz 40 -0.801133 2 C px
Vector 265 Occ=0.000000D+00 E= 3.469670D+00
MO Center= -6.7D-01, 6.2D-01, 1.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.182798 2 C s 184 -3.139647 7 C s
68 -2.916329 3 C s 155 2.804205 6 C s
271 2.715867 10 O s 97 2.541763 4 C s
217 2.394547 8 N s 126 -2.358774 5 C s
127 2.266658 5 C px 99 -1.617934 4 C py
Vector 266 Occ=0.000000D+00 E= 3.474288D+00
MO Center= -3.0D-01, 7.0D-01, 5.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.093202 4 C s 126 -2.900904 5 C s
101 -2.442162 4 C s 10 2.302265 1 O s
43 1.872902 2 C s 72 -1.551505 3 C s
300 1.484140 11 O s 39 -1.435589 2 C s
184 1.310001 7 C s 170 1.281438 6 C dxy
Vector 267 Occ=0.000000D+00 E= 3.482534D+00
MO Center= -1.8D-01, 6.3D-01, 1.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -14.038281 3 C s 39 13.059795 2 C s
97 12.252397 4 C s 126 -11.463165 5 C s
155 10.365563 6 C s 184 -9.353693 7 C s
40 5.861151 2 C px 70 5.815070 3 C py
99 -4.884415 4 C py 186 -4.867899 7 C py
Vector 268 Occ=0.000000D+00 E= 3.493097D+00
MO Center= -5.5D-01, 6.2D-01, 8.4D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.322406 2 C s 68 -4.662825 3 C s
184 -4.652418 7 C s 97 3.815225 4 C s
155 3.445569 6 C s 126 -3.097763 5 C s
40 2.352414 2 C px 70 2.096906 3 C py
186 -1.884642 7 C py 99 -1.604450 4 C py
Vector 269 Occ=0.000000D+00 E= 3.500026D+00
MO Center= -5.0D-01, 6.6D-01, 7.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.233413 2 C s 68 -12.957019 3 C s
126 -11.574127 5 C s 97 10.873127 4 C s
184 -10.528193 7 C s 155 10.387113 6 C s
186 -5.433034 7 C py 40 5.159850 2 C px
70 5.137682 3 C py 127 4.697260 5 C px
Vector 270 Occ=0.000000D+00 E= 3.563545D+00
MO Center= -2.2D-01, 8.0D-01, 4.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.897818 2 C s 68 -5.071513 3 C s
184 -3.072373 7 C s 40 2.896858 2 C px
70 2.904923 3 C py 72 2.508445 3 C s
128 2.298170 5 C py 93 -2.155168 4 C s
141 -2.093097 5 C dxy 186 -1.891970 7 C py
Vector 271 Occ=0.000000D+00 E= 3.598507D+00
MO Center= -3.1D-01, 6.2D-01, 6.4D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.380788 5 C s 97 -4.832831 4 C s
155 -4.291065 6 C s 68 2.657116 3 C s
157 -2.364274 6 C py 127 -2.093829 5 C px
186 2.043585 7 C py 184 1.969947 7 C s
99 1.796441 4 C py 198 -1.784418 7 C dxx
Vector 272 Occ=0.000000D+00 E= 3.613682D+00
MO Center= -4.1D-01, 1.0D+00, 7.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -5.017885 6 C s 126 4.874134 5 C s
184 4.798507 7 C s 97 -3.866990 4 C s
39 -3.576550 2 C s 68 3.077973 3 C s
331 2.545715 13 H s 127 -2.492451 5 C px
341 -2.498548 14 H s 99 2.384165 4 C py
Vector 273 Occ=0.000000D+00 E= 3.629542D+00
MO Center= -4.0D-01, 6.8D-01, 8.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.234354 6 C s 184 -3.574479 7 C s
126 -3.454474 5 C s 156 -3.365434 6 C px
185 -3.284702 7 C px 331 -3.076890 13 H s
114 -2.990991 4 C dyy 85 2.861657 3 C dyy
341 2.695274 14 H s 97 2.448645 4 C s
Vector 274 Occ=0.000000D+00 E= 3.638893D+00
MO Center= -3.6D-01, 1.3D+00, 6.0D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.415557 6 C s 184 -6.194898 7 C s
126 -6.142204 5 C s 97 5.877196 4 C s
99 -4.628844 4 C py 39 4.396215 2 C s
40 4.283147 2 C px 68 -4.270867 3 C s
127 4.119253 5 C px 70 3.897837 3 C py
Vector 275 Occ=0.000000D+00 E= 3.682317D+00
MO Center= -6.8D-01, 5.8D-01, 1.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.111682 5 C s 157 -5.194406 6 C py
127 -4.398862 5 C px 97 -3.565777 4 C s
155 -3.127679 6 C s 54 -2.920486 2 C dxy
300 2.749941 11 O s 217 -2.733133 8 N s
141 2.372844 5 C dxy 180 -2.205306 7 C s
Vector 276 Occ=0.000000D+00 E= 3.698083D+00
MO Center= -1.3D+00, 1.4D+00, 2.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.240184 6 C s 126 -1.856108 5 C s
127 1.662674 5 C px 97 1.277097 4 C s
54 1.150945 2 C dxy 300 -1.094084 11 O s
184 -0.945937 7 C s 326 0.922719 12 H pz
157 0.872573 6 C py 161 0.864410 6 C py
Vector 277 Occ=0.000000D+00 E= 3.742880D+00
MO Center= 3.9D-01, 1.1D+00, 1.8D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.143517 6 C s 184 -1.733889 7 C s
39 1.666853 2 C s 126 -1.467638 5 C s
68 -1.444330 3 C s 57 -1.302721 2 C dyz
144 1.280291 5 C dyz 97 1.218573 4 C s
127 1.053891 5 C px 72 -1.042671 3 C s
Vector 278 Occ=0.000000D+00 E= 3.750785D+00
MO Center= 2.3D-01, -9.5D-02, -4.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -3.174626 3 C s 54 2.976501 2 C dxy
102 -2.978172 4 C px 132 2.330356 5 C py
130 2.219563 5 C s 69 2.198305 3 C px
41 1.952621 2 C py 43 -1.851013 2 C s
111 -1.830532 4 C dxx 186 1.773458 7 C py
Vector 279 Occ=0.000000D+00 E= 3.828408D+00
MO Center= -2.4D-01, 4.6D-01, 2.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 18.188794 6 C s 126 -17.799759 5 C s
39 17.360126 2 C s 184 -17.020379 7 C s
97 14.903760 4 C s 68 -14.729537 3 C s
40 6.441786 2 C px 127 6.074834 5 C px
70 5.717405 3 C py 99 -5.720282 4 C py
Vector 280 Occ=0.000000D+00 E= 3.840335D+00
MO Center= -3.6D-01, 2.6D+00, 7.5D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.765573 6 C s 126 -1.733169 5 C s
39 1.595302 2 C s 184 -1.424936 7 C s
68 -1.394043 3 C s 97 1.157494 4 C s
275 -0.847070 10 O s 346 0.814647 14 H pz
336 0.780083 13 H pz 349 -0.678287 14 H pz
Vector 281 Occ=0.000000D+00 E= 3.855748D+00
MO Center= 6.2D-02, 3.8D-01, 1.5D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -10.243039 6 C s 126 10.110435 5 C s
39 -8.744507 2 C s 68 7.980266 3 C s
184 7.863855 7 C s 97 -7.387305 4 C s
127 -5.367704 5 C px 112 -4.772478 4 C dxy
157 -4.730032 6 C py 72 4.604866 3 C s
Vector 282 Occ=0.000000D+00 E= 3.886507D+00
MO Center= -7.8D-01, 2.0D+00, 1.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.945634 2 C s 101 -0.912461 4 C s
336 0.789833 13 H pz 86 0.765920 3 C dyz
339 -0.737843 13 H pz 346 -0.643777 14 H pz
349 0.614227 14 H pz 112 -0.603604 4 C dxy
155 -0.596483 6 C s 80 -0.581166 3 C dyz
Vector 283 Occ=0.000000D+00 E= 3.900298D+00
MO Center= -5.2D-01, 1.1D-01, 9.3D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -2.499018 5 C s 101 2.455926 4 C s
83 2.280063 3 C dxy 72 2.109541 3 C s
112 2.111977 4 C dxy 43 -1.903048 2 C s
39 1.718601 2 C s 155 1.637411 6 C s
199 -1.640299 7 C dxy 300 -1.476932 11 O s
Vector 284 Occ=0.000000D+00 E= 3.909183D+00
MO Center= 2.4D-01, 9.2D-01, 1.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.114120 4 C s 43 -3.359923 2 C s
72 2.962464 3 C s 83 2.752008 3 C dxy
199 -2.186073 7 C dxy 112 2.120564 4 C dxy
45 -1.899470 2 C py 126 -1.885690 5 C s
97 -1.756156 4 C s 300 -1.741322 11 O s
Vector 285 Occ=0.000000D+00 E= 3.918520D+00
MO Center= -1.7D+00, 1.1D+00, 2.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.593703 3 C s 101 5.920937 4 C s
130 -5.267070 5 C s 132 -3.788851 5 C py
43 -3.690058 2 C s 159 -3.464118 6 C s
184 3.291636 7 C s 68 -2.580112 3 C s
10 -2.559107 1 O s 188 -2.443359 7 C s
Vector 286 Occ=0.000000D+00 E= 3.960440D+00
MO Center= -1.1D+00, 9.3D-01, 1.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.505279 3 C s 184 5.102963 7 C s
39 -4.596683 2 C s 97 -4.118872 4 C s
64 -4.057028 3 C s 155 -4.009921 6 C s
331 3.436511 13 H s 82 -2.797623 3 C dxx
70 -2.691787 3 C py 85 -2.624666 3 C dyy
Vector 287 Occ=0.000000D+00 E= 3.974718D+00
MO Center= -4.8D-01, 9.5D-01, 8.0D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.896032 7 C s 97 -4.089078 4 C s
341 -3.391795 14 H s 180 -3.161836 7 C s
351 2.913497 15 H s 112 2.757632 4 C dxy
93 2.680752 4 C s 114 2.569786 4 C dyy
201 -2.526533 7 C dyy 199 -2.425080 7 C dxy
Vector 288 Occ=0.000000D+00 E= 4.007118D+00
MO Center= -1.7D-01, 9.1D-01, 5.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.745120 5 C s 155 -6.719310 6 C s
97 -3.261474 4 C s 83 3.159729 3 C dxy
72 3.117201 3 C s 68 2.877745 3 C s
331 2.612911 13 H s 157 -2.536452 6 C py
127 -2.213686 5 C px 53 2.161050 2 C dxx
Vector 289 Occ=0.000000D+00 E= 4.034763D+00
MO Center= -2.4D-01, 6.5D-01, 4.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.483113 4 C s 68 -6.026098 3 C s
126 -5.290906 5 C s 43 4.525586 2 C s
341 3.932653 14 H s 351 3.902176 15 H s
331 -3.590704 13 H s 114 -3.568371 4 C dyy
101 -3.519620 4 C s 112 -3.514133 4 C dxy
Vector 290 Occ=0.000000D+00 E= 4.066741D+00
MO Center= -1.2D+00, 6.4D-01, 1.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.630995 2 C s 101 -4.549429 4 C s
73 3.367546 3 C px 155 3.094062 6 C s
39 -2.528238 2 C s 45 2.227350 2 C py
102 2.091199 4 C px 130 -1.696762 5 C s
170 -1.682083 6 C dxy 184 1.689997 7 C s
Vector 291 Occ=0.000000D+00 E= 4.117012D+00
MO Center= -2.9D-01, 1.2D+00, 6.4D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -8.740953 3 C s 39 8.255839 2 C s
184 -3.601706 7 C s 35 -3.061720 2 C s
72 2.966713 3 C s 40 2.804462 2 C px
97 2.438794 4 C s 83 2.260260 3 C dxy
56 -2.107886 2 C dyy 70 2.073701 3 C py
Vector 292 Occ=0.000000D+00 E= 4.140956D+00
MO Center= 8.7D-01, 9.3D-01, -6.7D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.621709 3 C s 68 5.135248 3 C s
130 -4.914632 5 C s 102 4.829933 4 C px
43 4.746724 2 C s 73 3.815661 3 C px
97 -3.770003 4 C s 101 -3.394796 4 C s
39 -3.261411 2 C s 70 -2.936148 3 C py
Vector 293 Occ=0.000000D+00 E= 4.142691D+00
MO Center= 3.5D-02, 9.6D-01, 2.4D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -7.146745 4 C s 68 6.736956 3 C s
101 -5.394035 4 C s 184 4.865758 7 C s
43 4.756281 2 C s 39 -4.580382 2 C s
64 -4.491009 3 C s 93 3.985052 4 C s
126 3.954071 5 C s 180 -3.922597 7 C s
Vector 294 Occ=0.000000D+00 E= 4.188006D+00
MO Center= -2.6D-01, 5.2D-01, 6.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.749353 4 C s 43 6.000834 2 C s
101 -5.730171 4 C s 112 5.004785 4 C dxy
126 -4.640997 5 C s 155 -3.953206 6 C s
341 -3.827017 14 H s 184 3.773366 7 C s
83 3.577219 3 C dxy 73 3.529741 3 C px
Vector 295 Occ=0.000000D+00 E= 4.208325D+00
MO Center= -9.1D-01, 2.0D+00, 1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 6.172384 4 C px 155 -6.089562 6 C s
69 5.595069 3 C px 97 -5.141212 4 C s
128 -4.697119 5 C py 68 4.272768 3 C s
10 -3.325083 1 O s 101 3.067993 4 C s
126 2.907924 5 C s 93 2.646443 4 C s
Vector 296 Occ=0.000000D+00 E= 4.225071D+00
MO Center= -6.4D-01, 1.3D+00, 9.4D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.654210 7 C s 41 5.056810 2 C py
69 4.111127 3 C px 98 3.711829 4 C px
300 3.027885 11 O s 39 -2.907675 2 C s
127 -2.717000 5 C px 186 2.431691 7 C py
155 -2.260724 6 C s 185 -2.075260 7 C px
Vector 297 Occ=0.000000D+00 E= 4.292716D+00
MO Center= 6.4D-02, -2.3D-01, -4.6D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.404962 2 C dyy 127 3.364747 5 C px
97 2.861634 4 C s 199 2.670029 7 C dxy
126 -2.261410 5 C s 39 -2.178065 2 C s
156 -2.168722 6 C px 35 2.139462 2 C s
198 -1.998804 7 C dxx 155 1.815223 6 C s
Vector 298 Occ=0.000000D+00 E= 4.377919D+00
MO Center= -6.3D-01, -5.3D-01, 9.1D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 8.023186 6 C px 185 7.706551 7 C px
128 6.888810 5 C py 41 -6.641579 2 C py
72 5.375063 3 C s 130 -4.357532 5 C s
69 -4.153086 3 C px 155 -4.123276 6 C s
98 -3.779778 4 C px 102 3.587931 4 C px
Vector 299 Occ=0.000000D+00 E= 4.485839D+00
MO Center= -2.0D-01, 5.8D-01, 3.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 -6.731735 5 C dyy 170 6.626405 6 C dxy
56 6.554746 2 C dyy 199 5.835326 7 C dxy
64 -5.639702 3 C s 93 5.654197 4 C s
126 5.662552 5 C s 169 5.587307 6 C dxx
111 5.313248 4 C dxx 39 -5.260018 2 C s
Vector 300 Occ=0.000000D+00 E= 4.540760D+00
MO Center= -3.7D-01, 3.9D-01, 5.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.186649 7 C s 199 4.530286 7 C dxy
331 4.494834 13 H s 351 -4.404995 15 H s
126 3.607295 5 C s 39 -3.567097 2 C s
170 3.239206 6 C dxy 97 -2.946146 4 C s
85 -2.830099 3 C dyy 83 2.777551 3 C dxy
Vector 301 Occ=0.000000D+00 E= 4.618326D+00
MO Center= 4.4D-01, -3.3D-01, -6.8D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.210411 4 C dxy 97 3.175987 4 C s
213 2.757085 8 N s 341 -2.326692 14 H s
180 2.047542 7 C s 169 -2.017702 6 C dxx
184 -2.025850 7 C s 143 1.957117 5 C dyy
198 1.804491 7 C dxx 73 -1.606519 3 C px
Vector 302 Occ=0.000000D+00 E= 4.694154D+00
MO Center= -6.3D-02, 3.9D-01, 6.0D-04, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.161883 4 C s 184 -3.312324 7 C s
127 3.215881 5 C px 68 -3.183276 3 C s
341 -3.139699 14 H s 112 2.829045 4 C dxy
331 2.752572 13 H s 155 2.664145 6 C s
114 2.602085 4 C dyy 40 2.553075 2 C px
Vector 303 Occ=0.000000D+00 E= 4.760171D+00
MO Center= 2.0D-01, -4.2D-01, -3.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.247459 5 C s 184 4.065861 7 C s
213 -3.945336 8 N s 157 -3.028021 6 C py
97 -2.707576 4 C s 39 -2.357249 2 C s
68 2.255768 3 C s 127 -1.971584 5 C px
186 1.949257 7 C py 43 1.893216 2 C s
Vector 304 Occ=0.000000D+00 E= 4.794830D+00
MO Center= 8.9D-01, -1.7D+00, -1.5D-01, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.608914 7 C s 156 3.451477 6 C px
126 -2.513709 5 C s 128 2.159545 5 C py
39 -2.054597 2 C s 185 2.035508 7 C px
225 1.537596 8 N dyz 40 -1.476609 2 C px
231 -1.475287 8 N dyz 68 1.392180 3 C s
Vector 305 Occ=0.000000D+00 E= 4.825031D+00
MO Center= 1.5D-01, -1.4D-01, -3.1D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 2.901785 7 C dxy 43 2.835883 2 C s
170 2.651655 6 C dxy 102 2.553238 4 C px
72 2.406745 3 C s 351 -1.911655 15 H s
39 1.847236 2 C s 132 -1.822693 5 C py
157 1.786051 6 C py 41 -1.713162 2 C py
Vector 306 Occ=0.000000D+00 E= 4.879203D+00
MO Center= 4.0D-01, -4.4D-01, -6.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.309593 3 C s 126 1.218863 5 C s
155 -1.021299 6 C s 130 -1.000112 5 C s
102 0.932661 4 C px 299 0.884745 11 O pz
68 0.831612 3 C s 133 -0.795616 5 C pz
9 0.785911 1 O pz 132 -0.717906 5 C py
Vector 307 Occ=0.000000D+00 E= 4.911150D+00
MO Center= -2.0D+00, 2.4D-01, 2.8D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -1.419062 3 C s 9 1.362473 1 O pz
275 1.344571 10 O s 246 -1.202539 9 O s
5 -1.081871 1 O pz 218 1.033411 8 N px
46 -1.015884 2 C pz 13 -0.990660 1 O pz
132 0.958436 5 C py 130 0.943451 5 C s
Vector 308 Occ=0.000000D+00 E= 4.923907D+00
MO Center= 9.8D-01, -1.8D+00, 1.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.558120 2 C s 101 -1.441467 4 C s
275 -1.332768 10 O s 218 -1.277267 8 N px
126 1.267573 5 C s 102 1.243918 4 C px
132 -1.201462 5 C py 161 1.174510 6 C py
157 -1.157510 6 C py 73 1.040085 3 C px
Vector 309 Occ=0.000000D+00 E= 4.926490D+00
MO Center= 1.2D+00, -1.7D+00, -2.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.890918 3 C s 217 3.403128 8 N s
130 -3.356826 5 C s 160 -2.444547 6 C px
246 -2.421484 9 O s 132 -2.097307 5 C py
159 -2.095766 6 C s 161 2.072254 6 C py
184 1.813266 7 C s 102 1.777672 4 C px
Vector 310 Occ=0.000000D+00 E= 4.948752D+00
MO Center= 1.6D+00, -1.1D+00, -4.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.806719 3 C s 101 3.170085 4 C s
130 -3.112881 5 C s 132 -2.387058 5 C py
159 -2.276792 6 C s 275 -2.122670 10 O s
217 2.043982 8 N s 43 -1.993386 2 C s
45 -1.705550 2 C py 188 -1.676187 7 C s
Vector 311 Occ=0.000000D+00 E= 4.980190D+00
MO Center= -9.2D-01, -2.1D-01, 1.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.119159 2 C s 101 -1.769380 4 C s
54 1.753918 2 C dxy 64 -1.458604 3 C s
190 -1.444131 7 C py 182 1.392899 7 C py
73 1.312801 3 C px 85 -1.302623 3 C dyy
37 1.267557 2 C py 102 1.259607 4 C px
Vector 312 Occ=0.000000D+00 E= 5.007704D+00
MO Center= 8.4D-01, -1.3D+00, -1.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -3.519997 8 N s 170 3.399669 6 C dxy
213 2.526750 8 N s 157 2.300945 6 C py
72 2.285790 3 C s 199 2.031003 7 C dxy
246 2.039154 9 O s 43 1.897449 2 C s
351 -1.798785 15 H s 73 1.733295 3 C px
Vector 313 Occ=0.000000D+00 E= 5.018591D+00
MO Center= -3.0D-01, 1.6D+00, 6.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.922077 3 C dxy 112 2.793431 4 C dxy
72 2.167219 3 C s 184 -2.132158 7 C s
331 1.863194 13 H s 341 -1.837058 14 H s
102 1.789708 4 C px 114 1.788946 4 C dyy
130 -1.791373 5 C s 85 -1.762456 3 C dyy
Vector 314 Occ=0.000000D+00 E= 5.142928D+00
MO Center= 2.2D-01, 3.6D-01, -4.9D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -3.971300 8 N s 170 3.723667 6 C dxy
184 3.149436 7 C s 124 3.101730 5 C py
126 3.089802 5 C s 141 -3.083456 5 C dxy
155 -3.033505 6 C s 199 2.561079 7 C dxy
156 2.397405 6 C px 128 2.203837 5 C py
Vector 315 Occ=0.000000D+00 E= 5.165031D+00
MO Center= 5.0D-02, -6.7D-01, -1.0D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.071277 8 N s 126 -3.682784 5 C s
217 -3.383667 8 N s 169 -3.237939 6 C dxx
184 -3.017365 7 C s 155 2.834805 6 C s
151 -2.758344 6 C s 157 2.564804 6 C py
54 -2.338564 2 C dxy 97 2.276279 4 C s
Vector 316 Occ=0.000000D+00 E= 5.339613D+00
MO Center= 1.1D+00, -1.8D+00, -2.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.804023 5 C s 157 -3.513324 6 C py
213 -3.512779 8 N s 228 3.098269 8 N dxy
155 -2.898948 6 C s 184 2.899650 7 C s
215 -2.707621 8 N py 151 2.025415 6 C s
156 2.000448 6 C px 127 -1.723919 5 C px
Vector 317 Occ=0.000000D+00 E= 5.372573D+00
MO Center= 8.0D-01, -1.8D+00, -7.1D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.734283 7 C s 170 -2.387767 6 C dxy
169 2.285218 6 C dxx 180 -1.852298 7 C s
230 -1.792193 8 N dyy 127 -1.773022 5 C px
101 1.751934 4 C s 43 -1.662320 2 C s
227 1.668886 8 N dxx 97 -1.598245 4 C s
Vector 318 Occ=0.000000D+00 E= 5.581353D+00
MO Center= -1.9D+00, 8.5D-01, 2.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.439979 7 C s 40 -2.099972 2 C px
53 -1.903184 2 C dxx 83 -1.524785 3 C dxy
199 1.504191 7 C dxy 8 1.494965 1 O py
331 -1.238196 13 H s 39 -1.224653 2 C s
101 1.222831 4 C s 127 1.146276 5 C px
Vector 319 Occ=0.000000D+00 E= 5.654352D+00
MO Center= 1.1D+00, 8.3D-01, -1.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.945477 6 C s 184 -5.906214 7 C s
126 -4.293539 5 C s 157 3.828129 6 C py
127 3.726175 5 C px 97 3.472303 4 C s
39 3.137179 2 C s 186 -3.084454 7 C py
68 -2.967994 3 C s 170 -2.658419 6 C dxy
Vector 320 Occ=0.000000D+00 E= 6.011411D+00
MO Center= -6.5D-01, 5.9D-01, 9.8D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.112854 3 C s 101 3.522348 4 C s
130 -2.792899 5 C s 43 -2.613050 2 C s
155 -2.107022 6 C s 213 -2.020817 8 N s
132 -2.002897 5 C py 45 -1.844533 2 C py
127 -1.844283 5 C px 97 -1.716712 4 C s
Vector 321 Occ=0.000000D+00 E= 6.062969D+00
MO Center= 3.5D-01, -1.5D+00, -6.2D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 1.717276 8 N s 72 1.708168 3 C s
209 -1.420262 8 N s 126 1.275501 5 C s
227 -1.152198 8 N dxx 169 1.129267 6 C dxx
269 1.107066 10 O py 130 -1.095202 5 C s
101 1.082992 4 C s 211 1.064675 8 N py
Vector 322 Occ=0.000000D+00 E= 6.081902D+00
MO Center= 4.6D-01, 5.6D-01, -2.7D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.192163 4 C s 68 -3.805355 3 C s
184 -3.653090 7 C s 112 3.507251 4 C dxy
170 -3.319504 6 C dxy 83 3.268749 3 C dxy
143 3.249287 5 C dyy 155 3.122532 6 C s
199 -2.927888 7 C dxy 56 -2.734946 2 C dyy
Vector 323 Occ=0.000000D+00 E= 6.252527D+00
MO Center= 1.1D+00, -2.1D+00, -2.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 1.676618 8 N px 212 -1.550645 8 N pz
258 1.299329 9 O dxz 246 -1.283893 9 O s
275 1.257211 10 O s 239 1.245081 9 O px
231 0.996244 8 N dyz 269 1.000064 10 O py
241 -0.966750 9 O pz 289 -0.964058 10 O dyz
Vector 324 Occ=0.000000D+00 E= 6.623432D+00
MO Center= 1.0D+00, -2.3D+00, -7.5D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -1.352163 7 C s 39 1.257033 2 C s
157 1.254463 6 C py 126 -1.223840 5 C s
213 1.118639 8 N s 186 -0.839027 7 C py
254 0.786573 9 O dyz 97 0.762634 4 C s
127 0.763793 5 C px 251 0.765015 9 O dxy
Vector 325 Occ=0.000000D+00 E= 6.664152D+00
MO Center= 1.3D+00, -2.1D+00, -2.9D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.525085 3 C s 130 -1.280479 5 C s
254 -1.159509 9 O dyz 156 1.138067 6 C px
126 -0.994677 5 C s 251 -0.878216 9 O dxy
102 0.862176 4 C px 132 -0.849312 5 C py
184 0.840970 7 C s 283 -0.793608 10 O dyz
Vector 326 Occ=0.000000D+00 E= 6.702429D+00
MO Center= 1.4D+00, -2.1D+00, -4.1D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.777786 8 N s 213 1.204669 8 N s
157 1.155693 6 C py 72 -1.123471 3 C s
156 -1.025598 6 C px 184 -0.942755 7 C s
253 -0.765313 9 O dyy 161 0.731395 6 C py
215 0.726133 8 N py 281 0.713584 10 O dxz
Vector 327 Occ=0.000000D+00 E= 6.708603D+00
MO Center= 9.8D-01, -2.3D+00, -3.2D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.052709 7 C s 39 -1.658001 2 C s
72 -1.160863 3 C s 280 1.080895 10 O dxy
214 -1.027394 8 N px 242 0.961412 9 O s
186 0.945340 7 C py 216 0.919275 8 N pz
126 -0.886213 5 C s 271 -0.850538 10 O s
Vector 328 Occ=0.000000D+00 E= 6.734462D+00
MO Center= -1.3D+00, 6.7D-01, 2.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.598157 1 O dyz 312 1.098030 11 O dyz
28 -0.966992 1 O dyz 318 -0.664817 11 O dyz
72 0.420134 3 C s 57 0.357365 2 C dyz
102 0.330628 4 C px 130 -0.325363 5 C s
217 0.305042 8 N s 132 -0.296318 5 C py
Vector 329 Occ=0.000000D+00 E= 6.755349D+00
MO Center= 5.1D-01, 7.1D-01, -4.8D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
312 1.580233 11 O dyz 22 -1.129917 1 O dyz
318 -0.981927 11 O dyz 72 0.764986 3 C s
28 0.699968 1 O dyz 130 -0.571886 5 C s
144 0.494387 5 C dyz 132 -0.474679 5 C py
102 0.464869 4 C px 57 -0.387352 2 C dyz
Vector 330 Occ=0.000000D+00 E= 6.800723D+00
MO Center= -2.0D+00, 7.2D-01, 2.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.706906 1 O dxz 26 -1.129699 1 O dxz
310 -0.902982 11 O dxz 55 -0.621314 2 C dxz
316 0.596163 11 O dxz 142 0.328060 5 C dxz
184 0.297680 7 C s 13 -0.268061 1 O pz
18 0.227530 1 O dxx 23 -0.228093 1 O dzz
Vector 331 Occ=0.000000D+00 E= 6.816384D+00
MO Center= 1.2D+00, -2.0D+00, -2.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.929461 2 C s 170 -0.893065 6 C dxy
283 -0.838788 10 O dyz 280 -0.813110 10 O dxy
213 0.736072 8 N s 184 -0.725455 7 C s
250 -0.638012 9 O dxx 289 0.627982 10 O dyz
199 -0.599029 7 C dxy 97 0.572444 4 C s
Vector 332 Occ=0.000000D+00 E= 6.823158D+00
MO Center= 1.1D+00, 4.6D-01, -1.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 1.642391 11 O dxz 316 -1.121075 11 O dxz
20 0.865789 1 O dxz 142 -0.767951 5 C dxz
26 -0.593641 1 O dxz 170 0.474545 6 C dxy
72 0.431176 3 C s 55 -0.392558 2 C dxz
173 -0.368337 6 C dyz 155 0.365114 6 C s
Vector 333 Occ=0.000000D+00 E= 6.857927D+00
MO Center= 1.1D+00, -2.3D+00, -1.7D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.149412 5 C s 156 -2.006715 6 C px
184 -1.684929 7 C s 128 -1.346510 5 C py
157 -1.346714 6 C py 72 1.069035 3 C s
185 -1.003067 7 C px 214 0.845313 8 N px
101 0.829621 4 C s 280 0.791214 10 O dxy
Vector 334 Occ=0.000000D+00 E= 6.898019D+00
MO Center= 1.2D+00, -2.2D+00, -2.1D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.118341 7 C s 156 1.770439 6 C px
126 -1.179754 5 C s 128 1.022440 5 C py
185 0.958304 7 C px 251 -0.872491 9 O dxy
281 -0.842562 10 O dxz 157 0.820552 6 C py
101 -0.797436 4 C s 254 0.700921 9 O dyz
Vector 335 Occ=0.000000D+00 E= 7.043942D+00
MO Center= 1.2D+00, -2.2D+00, -2.0D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.282412 8 N s 157 1.756394 6 C py
215 1.716512 8 N py 184 -1.112489 7 C s
251 -1.073013 9 O dxy 126 -1.005737 5 C s
257 0.992085 9 O dxy 156 -0.921103 6 C px
186 -0.906985 7 C py 39 0.856259 2 C s
Vector 336 Occ=0.000000D+00 E= 7.100690D+00
MO Center= -1.4D+00, 6.9D-01, 2.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.084220 1 O s 101 -2.535673 4 C s
72 -2.405620 3 C s 300 2.178943 11 O s
54 1.858633 2 C dxy 43 1.763697 2 C s
12 1.650917 1 O py 184 -1.626245 7 C s
130 1.423234 5 C s 141 -1.363696 5 C dxy
Vector 337 Occ=0.000000D+00 E= 7.155295D+00
MO Center= 6.2D-01, 6.8D-01, -7.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.205673 11 O s 155 -3.425231 6 C s
72 -2.855241 3 C s 184 2.794934 7 C s
10 -2.474349 1 O s 141 -2.157796 5 C dxy
302 1.943443 11 O py 130 1.903564 5 C s
132 1.898165 5 C py 98 1.790542 4 C px
Vector 338 Occ=0.000000D+00 E= 7.229827D+00
MO Center= 1.1D+00, -2.1D+00, -1.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.752047 9 O s 271 -3.703028 10 O s
214 -2.405131 8 N px 216 2.081644 8 N pz
300 -1.430316 11 O s 273 -1.400246 10 O py
126 -1.326332 5 C s 243 -1.252097 9 O px
215 -1.179519 8 N py 97 1.116590 4 C s
Vector 339 Occ=0.000000D+00 E= 7.239476D+00
MO Center= -1.3D+00, 4.1D-01, 2.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.606039 1 O s 300 3.628601 11 O s
72 -3.377966 3 C s 101 -2.358827 4 C s
130 2.364249 5 C s 40 2.267573 2 C px
213 -2.134391 8 N s 127 -2.031520 5 C px
35 -1.867812 2 C s 132 1.779456 5 C py
Vector 340 Occ=0.000000D+00 E= 7.255066D+00
MO Center= 3.7D-01, 4.7D-01, -7.1D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.646496 11 O s 10 -4.097515 1 O s
68 3.885238 3 C s 155 -3.900493 6 C s
97 -3.878170 4 C s 184 3.653565 7 C s
39 -2.396526 2 C s 126 2.254717 5 C s
35 2.193072 2 C s 122 -2.158118 5 C s
Vector 341 Occ=0.000000D+00 E= 7.282845D+00
MO Center= 1.3D+00, -1.6D+00, -1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.043247 11 O s 127 -3.532700 5 C px
97 -3.286778 4 C s 126 3.108886 5 C s
217 -3.058145 8 N s 157 -3.037427 6 C py
271 -2.984271 10 O s 184 2.895251 7 C s
242 -2.656421 9 O s 215 -2.476276 8 N py
Vector 342 Occ=0.000000D+00 E= 7.355096D+00
MO Center= -1.5D+00, 7.0D-01, 2.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.129648 1 O px 127 -1.992730 5 C px
40 1.901332 2 C px 68 -1.758217 3 C s
53 -1.650361 2 C dxx 10 1.600281 1 O s
97 -1.581170 4 C s 126 1.517576 5 C s
300 1.503438 11 O s 301 -1.506091 11 O px
Vector 343 Occ=0.000000D+00 E= 7.372593D+00
MO Center= 7.3D-01, 6.0D-01, -9.9D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.254373 4 C s 68 -2.763088 3 C s
72 -2.520458 3 C s 43 -2.269602 2 C s
127 2.267989 5 C px 130 2.156442 5 C s
102 -2.109919 4 C px 301 2.072115 11 O px
184 -2.009358 7 C s 73 -1.860670 3 C px
Vector 344 Occ=0.000000D+00 E= 8.475355D+00
MO Center= -4.8D-01, 1.1D+00, 7.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.804318 3 C s 39 3.373734 2 C s
93 3.284185 4 C s 180 2.949335 7 C s
122 2.662091 5 C s 217 -2.448355 8 N s
35 2.432934 2 C s 126 2.389113 5 C s
97 2.370043 4 C s 155 2.340852 6 C s
Vector 345 Occ=0.000000D+00 E= 8.582638D+00
MO Center= -4.2D-01, 7.9D-01, 6.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.216892 2 C s 126 -4.105200 5 C s
93 -3.468764 4 C s 180 3.400661 7 C s
35 3.374062 2 C s 122 -3.292222 5 C s
52 -1.770992 2 C dzz 140 1.779562 5 C dxx
47 -1.759741 2 C dxx 139 1.760023 5 C dzz
Vector 346 Occ=0.000000D+00 E= 8.588029D+00
MO Center= -3.1D-01, 5.6D-01, 4.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.067816 6 C s 155 3.846070 6 C s
64 -3.568061 3 C s 180 2.923960 7 C s
217 -2.848445 8 N s 68 -2.712756 3 C s
93 -2.104866 4 C s 122 2.023845 5 C s
168 -1.994149 6 C dzz 163 -1.969621 6 C dxx
Vector 347 Occ=0.000000D+00 E= 8.787878D+00
MO Center= -4.3D-01, 7.5D-01, 6.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.313826 5 C s 39 5.611800 2 C s
155 -4.442980 6 C s 68 -3.722100 3 C s
35 3.171066 2 C s 122 2.909798 5 C s
151 -2.315046 6 C s 64 -2.192206 3 C s
53 -2.176819 2 C dxx 97 -2.069534 4 C s
Vector 348 Occ=0.000000D+00 E= 8.805313D+00
MO Center= -4.1D-01, 8.5D-01, 6.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.706686 4 C s 184 5.406956 7 C s
68 -4.442687 3 C s 155 -3.957805 6 C s
180 3.161925 7 C s 93 3.099946 4 C s
43 2.682565 2 C s 64 -2.460061 3 C s
101 -2.345648 4 C s 151 -2.306181 6 C s
Vector 349 Occ=0.000000D+00 E= 8.929340D+00
MO Center= -4.5D-01, 6.9D-01, 7.1D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.701565 7 C s 39 7.530679 2 C s
155 7.525187 6 C s 126 -7.337760 5 C s
97 7.211166 4 C s 68 -7.049036 3 C s
180 -2.195412 7 C s 151 1.968033 6 C s
93 1.880850 4 C s 64 -1.845894 3 C s
Vector 350 Occ=0.000000D+00 E= 1.258602D+01
MO Center= 9.2D-01, -1.7D+00, -1.5D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 6.864127 8 N s 213 6.855259 8 N s
221 -3.219012 8 N dxx 224 -3.228066 8 N dyy
226 -3.234171 8 N dzz 227 -2.640367 8 N dxx
230 -2.614159 8 N dyy 232 -2.590222 8 N dzz
205 -1.848914 8 N s 217 -1.214215 8 N s
Vector 351 Occ=0.000000D+00 E= 1.759559D+01
MO Center= -1.5D+00, -3.2D-01, 2.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.938107 1 O s 10 5.301640 1 O s
267 -3.291408 10 O s 217 -3.111498 8 N s
238 -3.019184 9 O s 271 -2.912979 10 O s
242 -2.761852 9 O s 18 -2.592640 1 O dxx
21 -2.580310 1 O dyy 23 -2.590605 1 O dzz
Vector 352 Occ=0.000000D+00 E= 1.762121D+01
MO Center= -3.8D-01, -1.1D+00, -6.0D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.606081 8 N s 6 4.621469 1 O s
238 4.453921 9 O s 10 4.122313 1 O s
242 4.105698 9 O s 267 4.084689 10 O s
271 3.784597 10 O s 246 -3.301684 9 O s
275 -3.069369 10 O s 72 2.976944 3 C s
Vector 353 Occ=0.000000D+00 E= 1.765321D+01
MO Center= 2.2D+00, 6.6D-01, -2.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 7.328276 11 O s 300 7.202141 11 O s
126 3.935251 5 C s 155 -3.290647 6 C s
308 -3.244639 11 O dxx 313 -3.237237 11 O dzz
311 -3.219390 11 O dyy 97 -3.085323 4 C s
317 -2.788608 11 O dyy 319 -2.789154 11 O dzz
Vector 354 Occ=0.000000D+00 E= 1.781378D+01
MO Center= 1.2D+00, -2.2D+00, -2.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.426336 9 O s 275 -6.446461 10 O s
271 5.740979 10 O s 242 -5.701186 9 O s
238 -5.230194 9 O s 267 5.245317 10 O s
218 -3.240666 8 N px 220 2.965560 8 N pz
250 2.344421 9 O dxx 282 -2.352841 10 O dyy
Vector 355 Occ=0.000000D+00 E= 3.453548D+01
MO Center= -4.5D-01, 1.1D+00, 7.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.481759 4 C s 39 4.086051 2 C s
64 3.432434 3 C s 155 3.440477 6 C s
93 3.275258 4 C s 180 2.925880 7 C s
101 -2.855362 4 C s 43 2.717384 2 C s
217 -2.649551 8 N s 89 -2.489490 4 C s
Vector 356 Occ=0.000000D+00 E= 3.548378D+01
MO Center= -8.8D-01, 1.2D+00, 1.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.826299 3 C s 184 -5.576455 7 C s
97 -4.828316 4 C s 64 4.062788 3 C s
155 3.515669 6 C s 60 -3.373255 3 C s
43 -2.922815 2 C s 85 -2.814433 3 C dyy
180 -2.778099 7 C s 176 2.479401 7 C s
Vector 357 Occ=0.000000D+00 E= 3.563485D+01
MO Center= -7.1D-01, 1.2D+00, 1.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.927553 2 C s 97 -4.269890 4 C s
126 3.837623 5 C s 35 3.579447 2 C s
93 -3.404067 4 C s 31 -3.118903 2 C s
68 -2.960099 3 C s 53 -2.598883 2 C dxx
89 2.609167 4 C s 184 -2.318256 7 C s
Vector 358 Occ=0.000000D+00 E= 3.570762D+01
MO Center= 1.1D-01, 4.0D-01, -7.3D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.657023 5 C s 155 -5.263567 6 C s
180 -4.071717 7 C s 122 3.530947 5 C s
118 -3.082865 5 C s 93 2.730773 4 C s
176 2.608106 7 C s 140 -2.479502 5 C dxx
143 -2.489152 5 C dyy 145 -2.115552 5 C dzz
Vector 359 Occ=0.000000D+00 E= 3.586917D+01
MO Center= -2.8D-01, 2.5D-01, 3.9D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.907956 6 C s 39 4.686399 2 C s
151 -4.453552 6 C s 35 3.426581 2 C s
147 3.240663 6 C s 122 -3.052700 5 C s
217 2.705079 8 N s 172 2.555620 6 C dyy
31 -2.525083 2 C s 126 -2.069519 5 C s
Vector 360 Occ=0.000000D+00 E= 3.629750D+01
MO Center= -3.1D-01, 5.1D-01, 4.9D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.870807 6 C s 126 4.555570 5 C s
184 4.533633 7 C s 39 -3.688142 2 C s
97 -3.367097 4 C s 180 3.272887 7 C s
151 -3.253234 6 C s 122 2.862896 5 C s
68 2.805781 3 C s 93 -2.757764 4 C s
Vector 361 Occ=0.000000D+00 E= 5.057269D+01
MO Center= 9.2D-01, -1.7D+00, -1.5D-01, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.806153 8 N s 209 5.546373 8 N s
205 -4.498636 8 N s 230 -2.740276 8 N dyy
227 -2.719879 8 N dxx 204 2.647166 8 N s
226 -2.650141 8 N dzz 232 -2.649995 8 N dzz
221 -2.628270 8 N dxx 224 -2.629046 8 N dyy
Vector 362 Occ=0.000000D+00 E= 6.692343D+01
MO Center= 8.0D-01, -2.0D+00, -1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.982637 8 N s 271 4.776753 10 O s
242 4.660251 9 O s 275 -3.931923 10 O s
246 -3.878925 9 O s 267 3.605531 10 O s
238 3.502074 9 O s 263 -3.002449 10 O s
234 -2.915396 9 O s 72 2.842173 3 C s
Vector 363 Occ=0.000000D+00 E= 6.710142D+01
MO Center= -2.4D+00, 5.0D-01, 3.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.334484 1 O s 6 4.835052 1 O s
2 -4.009582 1 O s 217 3.079827 8 N s
14 -3.059466 1 O s 43 2.766908 2 C s
39 2.593164 2 C s 1 2.491615 1 O s
24 -2.392579 1 O dxx 27 -2.349318 1 O dyy
Vector 364 Occ=0.000000D+00 E= 6.734910D+01
MO Center= 1.9D+00, 7.3D-01, -2.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.414803 11 O s 296 4.978934 11 O s
126 4.494387 5 C s 292 -4.213521 11 O s
155 -3.880606 6 C s 97 -3.785484 4 C s
127 -3.182364 5 C px 68 3.099264 3 C s
184 2.996862 7 C s 304 -2.820636 11 O s
Vector 365 Occ=0.000000D+00 E= 6.765515D+01
MO Center= 1.1D+00, -2.2D+00, -1.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -7.357438 10 O s 246 7.179472 9 O s
271 6.002731 10 O s 242 -5.889532 9 O s
218 -3.693106 8 N px 267 3.666381 10 O s
238 -3.593393 9 O s 220 3.383983 8 N pz
263 -3.146226 10 O s 234 3.084916 9 O s
center of mass
--------------
x = 0.04206946 y = -0.10171039 z = -0.00872513
moments of inertia (a.u.)
------------------
1387.309890881053 458.580455609378 263.085935135636
458.580455609378 1621.608991395190 -53.931704717375
263.085935135636 -53.931704717375 2843.687757294911
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 -0.709647 -0.437163 -0.437163 0.164678
1 0 1 0 2.631931 1.605297 1.605297 -0.578664
1 0 0 1 0.174654 0.108168 0.108168 -0.041682
2 2 0 0 -43.743031 -429.548586 -429.548586 815.354142
2 1 1 0 2.364259 117.268607 117.268607 -232.172955
2 1 0 1 0.997682 69.117495 69.117495 -137.237308
2 0 2 0 -43.849305 -370.296416 -370.296416 696.743528
2 0 1 1 0.562917 -13.733988 -13.733988 28.030893
2 0 0 2 -48.805714 -45.430278 -45.430278 42.054843
Line search:
step= 1.00 grad=-2.8D-03 hess= 1.9D-03 energy= -586.755794 mode=downhill
new step= 0.75 predicted energy= -586.755912
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 1
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -3.16961360 0.72379068 0.43520427
2 C 6.0000 -1.81124628 0.78523358 0.25582663
3 C 6.0000 -1.10316544 1.98899018 0.16492791
4 C 6.0000 0.27612682 1.97864896 -0.01759644
5 C 6.0000 0.99247041 0.78051620 -0.13088309
6 C 6.0000 0.26026921 -0.41848920 -0.04023562
7 C 6.0000 -1.11840685 -0.41789518 0.16506397
8 N 7.0000 0.91810688 -1.73413208 -0.15324021
9 O 8.0000 1.90986696 -1.81825567 -0.88624823
10 O 8.0000 0.41053085 -2.67149408 0.48215626
11 O 8.0000 2.34508505 0.75803987 -0.28155225
12 H 1.0000 -3.53217515 1.62295222 0.48514493
13 H 1.0000 -1.62743167 2.94141013 0.23981511
14 H 1.0000 0.81687242 2.92318721 -0.07430074
15 H 1.0000 -1.64265066 -1.36484411 0.25031732
16 H 1.0000 2.68067724 1.66824728 -0.22392984
Atomic Mass
-----------
O 15.994910
C 12.000000
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 597.0257335600
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.1233644579 -0.4333106741 -0.0312447708
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 369
number of shells: 151
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 18.0 434
C 0.70 49 15.0 434
N 0.65 49 16.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 764
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.70992E-07
Largest S eigenvalue : 8.51826E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
6.71D-07 1.84D-06 6.19D-06 8.52D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Time after variat. SCF: 746.0
Time prior to 1st pass: 746.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250574
Stack Space remaining (MW): 62.26 62256852
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -586.7558519341 -1.18D+03 1.04D-04 5.65D-04 774.6
d= 0,ls=0.0,diis 2 -586.7558960486 -4.41D-05 3.01D-05 7.75D-05 803.4
d= 0,ls=0.0,diis 3 -586.7558893797 6.67D-06 2.02D-05 1.54D-04 832.3
d= 0,ls=0.0,diis 4 -586.7559021419 -1.28D-05 1.02D-05 1.66D-05 862.1
d= 0,ls=0.0,diis 5 -586.7559028303 -6.88D-07 5.40D-06 8.37D-06 895.3
Total DFT energy = -586.755902830292
One electron energy = -1985.244929770203
Coulomb energy = 876.418981342544
Exchange-Corr. energy = -74.955687962635
Nuclear repulsion energy = 597.025733560002
Numeric. integr. density = 79.999993032759
Total iterative time = 149.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.881071D+01
MO Center= 2.3D+00, 7.6D-01, -2.8D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.553296 11 O s 292 0.461797 11 O s
300 0.047712 11 O s 126 0.029604 5 C s
155 -0.026424 6 C s
Vector 2 Occ=2.000000D+00 E=-1.880668D+01
MO Center= -3.2D+00, 7.2D-01, 4.4D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.553288 1 O s 2 0.461854 1 O s
10 0.043428 1 O s
Vector 3 Occ=2.000000D+00 E=-1.878312D+01
MO Center= 1.9D+00, -1.8D+00, -8.9D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.553239 9 O s 234 0.461896 9 O s
246 -0.053942 9 O s 242 0.047925 9 O s
217 0.035934 8 N s
Vector 4 Occ=2.000000D+00 E=-1.878219D+01
MO Center= 4.1D-01, -2.7D+00, 4.8D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.553242 10 O s 263 0.461893 10 O s
275 -0.053799 10 O s 271 0.047821 10 O s
217 0.035782 8 N s 72 0.027990 3 C s
Vector 5 Occ=2.000000D+00 E=-1.420959D+01
MO Center= 9.2D-01, -1.7D+00, -1.5D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.559856 8 N s 205 0.455974 8 N s
213 0.053796 8 N s 209 0.027257 8 N s
Vector 6 Occ=2.000000D+00 E=-9.983676D+00
MO Center= 9.9D-01, 7.8D-01, -1.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565879 5 C s 118 0.450577 5 C s
126 0.057466 5 C s 122 0.040887 5 C s
Vector 7 Occ=2.000000D+00 E=-9.973312D+00
MO Center= -1.8D+00, 7.9D-01, 2.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565871 2 C s 31 0.450618 2 C s
39 0.071348 2 C s 35 0.037221 2 C s
53 -0.025411 2 C dxx
Vector 8 Occ=2.000000D+00 E=-9.959244D+00
MO Center= 2.6D-01, -4.2D-01, -4.0D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565840 6 C s 147 0.450441 6 C s
155 0.060984 6 C s 151 0.038208 6 C s
217 -0.028990 8 N s 172 -0.025756 6 C dyy
Vector 9 Occ=2.000000D+00 E=-9.925021D+00
MO Center= -1.1D+00, 2.0D+00, 1.6D-01, r^2= 8.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.556733 3 C s 60 0.443490 3 C s
88 0.100619 4 C s 89 0.080251 4 C s
68 0.043453 3 C s 64 0.043230 3 C s
155 0.027651 6 C s
Vector 10 Occ=2.000000D+00 E=-9.923885D+00
MO Center= 2.3D-01, 2.0D+00, -1.2D-02, r^2= 8.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.556748 4 C s 89 0.443476 4 C s
59 -0.100712 3 C s 60 -0.080122 3 C s
97 0.046107 4 C s 93 0.040867 4 C s
184 0.031721 7 C s
Vector 11 Occ=2.000000D+00 E=-9.917650D+00
MO Center= -1.1D+00, -4.2D-01, 1.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565766 7 C s 176 0.450534 7 C s
180 0.046366 7 C s 101 -0.039330 4 C s
43 0.036857 2 C s 97 0.035961 4 C s
184 0.031706 7 C s
Vector 12 Occ=2.000000D+00 E=-1.126714D+00
MO Center= 1.0D+00, -2.0D+00, -1.8D-01, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.398133 8 N s 238 0.266229 9 O s
267 0.259600 10 O s 242 0.147606 9 O s
271 0.144702 10 O s 213 0.143309 8 N s
205 -0.139106 8 N s 204 -0.093384 8 N s
217 0.090297 8 N s 234 -0.090675 9 O s
Vector 13 Occ=2.000000D+00 E=-1.004422D+00
MO Center= 2.1D+00, 8.7D-01, -2.3D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.498871 11 O s 300 0.336919 11 O s
292 -0.168519 11 O s 126 0.159564 5 C s
122 0.145056 5 C s 155 -0.116483 6 C s
291 -0.110504 11 O s 127 -0.093237 5 C px
97 -0.088943 4 C s 360 0.085587 16 H s
Vector 14 Occ=2.000000D+00 E=-9.970105D-01
MO Center= -2.9D+00, 8.7D-01, 4.0D-01, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.504610 1 O s 10 0.332018 1 O s
2 -0.169970 1 O s 35 0.144965 2 C s
39 0.117725 2 C s 1 -0.111493 1 O s
320 0.087112 12 H s 184 -0.079617 7 C s
36 -0.072712 2 C px 68 -0.068415 3 C s
Vector 15 Occ=2.000000D+00 E=-9.647161D-01
MO Center= 1.1D+00, -2.0D+00, -1.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.356140 9 O s 267 -0.357016 10 O s
271 -0.234445 10 O s 242 0.231934 9 O s
210 0.144719 8 N px 212 -0.131122 8 N pz
234 -0.119629 9 O s 263 0.120077 10 O s
206 0.101211 8 N px 208 -0.091503 8 N pz
Vector 16 Occ=2.000000D+00 E=-8.156159D-01
MO Center= -2.2D-01, 4.5D-01, 3.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.264241 6 C s 180 0.207237 7 C s
93 0.178453 4 C s 122 0.178294 5 C s
64 0.175878 3 C s 35 0.158278 2 C s
296 -0.105834 11 O s 147 -0.095329 6 C s
6 -0.090859 1 O s 184 0.080102 7 C s
Vector 17 Occ=2.000000D+00 E=-7.429275D-01
MO Center= -4.1D-02, 3.2D-01, 6.9D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.259114 6 C s 64 0.246101 3 C s
93 0.222941 4 C s 211 -0.131606 8 N py
209 -0.128481 8 N s 267 0.123324 10 O s
35 0.120734 2 C s 238 0.116409 9 O s
217 0.113689 8 N s 271 0.098131 10 O s
Vector 18 Occ=2.000000D+00 E=-7.020102D-01
MO Center= -5.7D-01, 6.6D-01, 9.0D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.264526 2 C s 180 0.255903 7 C s
122 -0.241575 5 C s 93 -0.204484 4 C s
296 0.114092 11 O s 6 -0.110293 1 O s
184 0.100660 7 C s 176 -0.094551 7 C s
31 -0.091025 2 C s 43 -0.082493 2 C s
Vector 19 Occ=2.000000D+00 E=-6.471960D-01
MO Center= 1.3D-02, 2.1D-01, 1.1D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.263001 3 C s 122 -0.215733 5 C s
209 0.216656 8 N s 180 -0.154816 7 C s
267 -0.146884 10 O s 238 -0.142883 9 O s
153 -0.132657 6 C py 213 0.131653 8 N s
271 -0.128947 10 O s 211 0.126822 8 N py
Vector 20 Occ=2.000000D+00 E=-5.993131D-01
MO Center= 2.7D-01, 8.2D-01, -1.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.219870 4 C s 180 0.181122 7 C s
35 -0.176201 2 C s 122 -0.146924 5 C s
97 0.129298 4 C s 297 0.125946 11 O px
298 0.121248 11 O py 124 0.119150 5 C py
152 -0.107718 6 C px 361 0.100419 16 H s
Vector 21 Occ=2.000000D+00 E=-5.745827D-01
MO Center= -1.2D+00, 4.8D-01, 1.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.176893 8 N s 7 0.174665 1 O px
151 -0.137649 6 C s 8 -0.136273 1 O py
35 0.127790 2 C s 93 0.123095 4 C s
11 0.122058 1 O px 321 -0.122255 12 H s
3 0.119698 1 O px 64 -0.119238 3 C s
Vector 22 Occ=2.000000D+00 E=-5.277026D-01
MO Center= 5.7D-01, 5.5D-01, -6.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.207747 3 C s 297 -0.164549 11 O px
130 -0.157920 5 C s 102 0.152451 4 C px
123 0.153128 5 C px 184 0.136888 7 C s
298 -0.134512 11 O py 180 0.123277 7 C s
301 -0.117636 11 O px 132 -0.114281 5 C py
Vector 23 Occ=2.000000D+00 E=-5.090550D-01
MO Center= 1.5D-01, -6.1D-01, 5.0D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -0.200963 10 O s 209 0.194415 8 N s
267 -0.194620 10 O s 242 -0.169598 9 O s
238 -0.168680 9 O s 151 -0.153593 6 C s
7 -0.139779 1 O px 297 -0.139158 11 O px
101 -0.127826 4 C s 211 -0.119883 8 N py
Vector 24 Occ=2.000000D+00 E=-4.880288D-01
MO Center= 3.1D-01, -2.9D-01, -8.7D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.202839 4 C s 72 0.177581 3 C s
210 0.175346 8 N px 212 0.152149 8 N pz
43 -0.147919 2 C s 241 0.125523 9 O pz
124 -0.122154 5 C py 65 0.117484 3 C px
94 -0.114115 4 C px 37 -0.113501 2 C py
Vector 25 Occ=2.000000D+00 E=-4.740422D-01
MO Center= 3.9D-01, -6.6D-01, -8.4D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.200372 8 N pz 72 0.192836 3 C s
211 0.158575 8 N py 239 0.141888 9 O px
130 -0.136912 5 C s 270 0.133381 10 O pz
208 0.130985 8 N pz 216 0.121306 8 N pz
242 0.117559 9 O s 238 0.116329 9 O s
Vector 26 Occ=2.000000D+00 E=-4.635933D-01
MO Center= -1.0D-01, -7.9D-01, 1.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 0.202869 10 O s 267 0.180727 10 O s
212 -0.165801 8 N pz 269 -0.136230 10 O py
211 0.129611 8 N py 242 -0.113675 9 O s
208 -0.107879 8 N pz 36 0.105989 2 C px
239 -0.106225 9 O px 268 -0.106405 10 O px
Vector 27 Occ=2.000000D+00 E=-4.523137D-01
MO Center= 4.9D-01, -7.6D-01, -1.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.202115 8 N px 242 -0.202088 9 O s
238 -0.167659 9 O s 271 0.161228 10 O s
241 0.144423 9 O pz 269 -0.133095 10 O py
206 0.131942 8 N px 267 0.130189 10 O s
239 -0.124773 9 O px 65 -0.118684 3 C px
Vector 28 Occ=2.000000D+00 E=-4.187851D-01
MO Center= -2.4D-01, 1.1D+00, 5.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.206277 4 C py 341 0.187191 14 H s
91 0.144308 4 C py 182 0.142665 7 C py
340 0.142219 14 H s 351 -0.139253 15 H s
122 -0.118219 5 C s 64 -0.113633 3 C s
151 0.112616 6 C s 181 0.112374 7 C px
Vector 29 Occ=2.000000D+00 E=-4.035067D-01
MO Center= -4.9D-01, 5.4D-01, 4.8D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.177319 7 C px 152 0.164199 6 C px
177 -0.127128 7 C px 37 -0.121898 2 C py
331 0.118312 13 H s 148 0.114968 6 C px
7 -0.113394 1 O px 66 0.112218 3 C py
65 -0.099351 3 C px 122 0.091034 5 C s
Vector 30 Occ=2.000000D+00 E=-3.997711D-01
MO Center= -1.5D-01, 6.8D-01, 2.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.172545 5 C pz 299 0.173197 11 O pz
38 0.153195 2 C pz 9 0.145423 1 O pz
303 0.145324 11 O pz 13 0.123131 1 O pz
295 0.117717 11 O pz 96 0.113868 4 C pz
121 0.109725 5 C pz 67 0.108762 3 C pz
Vector 31 Occ=2.000000D+00 E=-3.870524D-01
MO Center= -7.7D-01, 4.2D-01, 1.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.188116 1 O py 10 -0.168118 1 O s
351 0.152607 15 H s 297 0.141628 11 O px
12 0.139419 1 O py 298 -0.137451 11 O py
6 -0.132420 1 O s 4 0.131274 1 O py
182 -0.128336 7 C py 186 -0.128098 7 C py
Vector 32 Occ=2.000000D+00 E=-3.713168D-01
MO Center= -6.0D-01, 7.7D-01, 9.2D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.239604 1 O pz 299 -0.227489 11 O pz
13 0.206014 1 O pz 303 -0.193848 11 O pz
38 0.172371 2 C pz 5 0.163210 1 O pz
295 -0.154898 11 O pz 125 -0.148574 5 C pz
34 0.111172 2 C pz 121 -0.096317 5 C pz
Vector 33 Occ=2.000000D+00 E=-3.455384D-01
MO Center= 5.5D-01, 9.3D-01, -5.3D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 0.234206 11 O py 101 -0.187371 4 C s
302 0.180040 11 O py 300 -0.176632 11 O s
72 -0.163277 3 C s 294 0.162974 11 O py
297 -0.156960 11 O px 94 -0.152673 4 C px
8 0.144871 1 O py 65 0.144654 3 C px
Vector 34 Occ=2.000000D+00 E=-3.375669D-01
MO Center= -1.4D+00, 8.4D-01, 2.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.189320 1 O py 72 -0.182670 3 C s
37 -0.168966 2 C py 10 -0.161643 1 O s
41 -0.155637 2 C py 66 0.154698 3 C py
12 0.147231 1 O py 130 0.135718 5 C s
182 0.134344 7 C py 4 0.132515 1 O py
Vector 35 Occ=2.000000D+00 E=-2.983737D-01
MO Center= -3.6D-01, 6.4D-01, 6.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.242606 1 O pz 299 0.242559 11 O pz
13 0.215205 1 O pz 303 0.214025 11 O pz
5 0.165487 1 O pz 295 0.165325 11 O pz
154 -0.138244 6 C pz 183 -0.121650 7 C pz
96 -0.116463 4 C pz 67 -0.113362 3 C pz
Vector 36 Occ=2.000000D+00 E=-2.761877D-01
MO Center= 1.1D+00, -2.2D+00, -2.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.382344 3 C s 130 -0.302860 5 C s
241 0.247287 9 O pz 270 -0.247838 10 O pz
217 0.231107 8 N s 274 -0.217883 10 O pz
245 0.216076 9 O pz 132 -0.206309 5 C py
159 -0.205068 6 C s 239 0.193059 9 O px
Vector 37 Occ=2.000000D+00 E=-2.708414D-01
MO Center= -1.6D-01, 1.6D-01, 1.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.192127 3 C pz 96 0.189036 4 C pz
154 -0.181916 6 C pz 268 0.177875 10 O px
272 0.158213 10 O px 183 -0.150969 7 C pz
71 0.148565 3 C pz 100 0.147017 4 C pz
158 -0.142831 6 C pz 63 0.124307 3 C pz
Vector 38 Occ=2.000000D+00 E=-2.591244D-01
MO Center= 1.0D+00, -1.8D+00, -2.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.277782 9 O py 244 0.249775 9 O py
269 0.236041 10 O py 273 0.202700 10 O py
217 -0.199712 8 N s 236 0.194137 9 O py
265 0.167223 10 O py 153 0.120981 6 C py
268 -0.114034 10 O px 272 -0.112506 10 O px
Vector 39 Occ=2.000000D+00 E=-2.383780D-01
MO Center= 8.8D-01, -1.7D+00, -1.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.290311 9 O py 244 0.266833 9 O py
268 0.205121 10 O px 236 0.199555 9 O py
272 0.179010 10 O px 270 -0.161622 10 O pz
264 0.142557 10 O px 273 -0.141426 10 O py
274 -0.137110 10 O pz 269 -0.133618 10 O py
Vector 40 Occ=2.000000D+00 E=-2.100667D-01
MO Center= -4.5D-01, 7.0D-01, 6.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.205395 1 O pz 299 -0.196189 11 O pz
13 0.193445 1 O pz 303 -0.184936 11 O pz
38 -0.183857 2 C pz 125 0.181295 5 C pz
42 -0.166041 2 C pz 129 0.164358 5 C pz
5 0.140453 1 O pz 183 -0.135814 7 C pz
Vector 41 Occ=0.000000D+00 E=-1.210428D-01
MO Center= 6.3D-01, -1.2D+00, -1.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.326419 3 C s 216 -0.245484 8 N pz
212 -0.230602 8 N pz 130 -0.215685 5 C s
245 0.195157 9 O pz 214 -0.188137 8 N px
274 0.188833 10 O pz 241 0.184567 9 O pz
270 0.176559 10 O pz 210 -0.174250 8 N px
Vector 42 Occ=0.000000D+00 E=-6.386613D-02
MO Center= -8.3D-02, 5.4D-01, 2.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.438892 4 C pz 162 -0.341004 6 C pz
100 0.327587 4 C pz 191 0.317935 7 C pz
75 -0.303387 3 C pz 187 0.280341 7 C pz
96 0.237244 4 C pz 220 0.226677 8 N pz
217 -0.218702 8 N s 71 -0.215377 3 C pz
Vector 43 Occ=0.000000D+00 E=-4.106326D-02
MO Center= -2.0D-01, 1.5D+00, 2.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -0.672757 14 H s 43 0.660719 2 C s
217 0.663249 8 N s 333 -0.640133 13 H s
161 0.449273 6 C py 74 0.441251 3 C py
101 -0.414439 4 C s 130 0.415627 5 C s
103 0.412778 4 C py 363 -0.400975 16 H s
Vector 44 Occ=0.000000D+00 E=-3.908642D-02
MO Center= -1.3D+00, 1.9D+00, 1.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.198915 2 C s 333 -1.033620 13 H s
343 -0.825851 14 H s 74 0.772823 3 C py
72 0.688551 3 C s 102 0.675646 4 C px
161 0.562245 6 C py 101 -0.557176 4 C s
323 -0.514849 12 H s 45 0.441992 2 C py
Vector 45 Occ=0.000000D+00 E=-3.459131D-02
MO Center= 1.6D-01, 2.3D+00, 9.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.680921 2 C s 101 -1.679673 4 C s
72 1.322024 3 C s 103 -1.176802 4 C py
343 1.113764 14 H s 130 -1.084877 5 C s
74 0.975064 3 C py 73 0.941449 3 C px
102 0.819189 4 C px 363 0.704683 16 H s
Vector 46 Occ=0.000000D+00 E=-9.067313D-03
MO Center= -3.4D-01, 2.7D+00, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.436575 4 C s 72 2.398002 3 C s
333 -1.768555 13 H s 343 -1.702532 14 H s
217 -1.036379 8 N s 43 -0.967548 2 C s
73 -0.891207 3 C px 323 0.842649 12 H s
102 0.829621 4 C px 363 0.781395 16 H s
Vector 47 Occ=0.000000D+00 E= 8.645180D-03
MO Center= -1.2D+00, -1.1D+00, 9.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 -3.657340 15 H s 43 3.376732 2 C s
190 -3.122075 7 C py 102 3.073781 4 C px
101 -2.945346 4 C s 161 2.788305 6 C py
217 2.425041 8 N s 132 -2.036523 5 C py
45 1.786022 2 C py 189 -1.742770 7 C px
Vector 48 Occ=0.000000D+00 E= 2.172461D-02
MO Center= -8.6D-01, 6.5D-01, 1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.834958 3 C s 130 -4.209265 5 C s
217 3.722347 8 N s 333 -3.580167 13 H s
102 3.231401 4 C px 74 2.818648 3 C py
353 2.471439 15 H s 132 -2.234348 5 C py
159 -2.221868 6 C s 161 1.890879 6 C py
Vector 49 Occ=0.000000D+00 E= 3.361722D-02
MO Center= -2.7D-01, 2.1D+00, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.933920 14 H s 103 -4.646051 4 C py
333 -3.979857 13 H s 72 3.520889 3 C s
74 3.073188 3 C py 101 -3.065377 4 C s
43 2.609576 2 C s 130 -2.073688 5 C s
363 -1.688396 16 H s 73 1.516087 3 C px
Vector 50 Occ=0.000000D+00 E= 3.852052D-02
MO Center= -5.4D-01, 1.6D+00, 3.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 1.311661 9 O s 72 1.184612 3 C s
162 -1.051262 6 C pz 220 0.936535 8 N pz
218 -0.899251 8 N px 275 -0.828129 10 O s
133 0.793727 5 C pz 343 0.764501 14 H s
43 0.749164 2 C s 75 0.690005 3 C pz
Vector 51 Occ=0.000000D+00 E= 5.577759D-02
MO Center= -1.9D-01, 9.7D-01, 2.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.386994 3 C s 130 -2.991567 5 C s
159 -2.277666 6 C s 101 2.188282 4 C s
217 1.901074 8 N s 160 -1.852256 6 C px
132 -1.779712 5 C py 43 -1.698331 2 C s
104 -1.617662 4 C pz 188 -1.589830 7 C s
Vector 52 Occ=0.000000D+00 E= 5.795908D-02
MO Center= -2.5D-01, -3.8D-01, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.029503 3 C s 130 -6.353400 5 C s
159 -4.127543 6 C s 102 3.947234 4 C px
132 -3.838753 5 C py 161 3.589807 6 C py
44 -3.567083 2 C px 160 -3.240544 6 C px
73 3.106682 3 C px 333 2.810767 13 H s
Vector 53 Occ=0.000000D+00 E= 6.211045D-02
MO Center= -9.0D-01, 2.1D+00, 2.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.446451 5 C s 43 2.206588 2 C s
73 -2.108688 3 C px 159 2.051770 6 C s
188 2.013530 7 C s 323 -1.976112 12 H s
343 -1.937123 14 H s 45 1.864288 2 C py
333 -1.845959 13 H s 102 1.742288 4 C px
Vector 54 Occ=0.000000D+00 E= 6.916722D-02
MO Center= 6.4D-01, 1.1D+00, -6.3D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.729668 4 C s 43 -4.568855 2 C s
44 -3.949340 2 C px 74 -3.455277 3 C py
363 3.217820 16 H s 102 -3.020436 4 C px
353 -2.938473 15 H s 190 -2.619931 7 C py
73 -2.577489 3 C px 323 -2.468006 12 H s
Vector 55 Occ=0.000000D+00 E= 7.197471D-02
MO Center= -3.1D-01, 4.6D-01, 1.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.937738 3 C s 102 1.936461 4 C px
132 -1.675402 5 C py 130 -1.656916 5 C s
75 -1.189268 3 C pz 343 -0.958228 14 H s
161 0.881107 6 C py 133 0.827732 5 C pz
159 -0.801045 6 C s 101 0.755214 4 C s
Vector 56 Occ=0.000000D+00 E= 8.102141D-02
MO Center= -9.6D-01, 1.5D+00, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.994522 3 C s 102 9.064038 4 C px
130 -8.586920 5 C s 73 6.163217 3 C px
132 -6.174555 5 C py 43 5.678540 2 C s
343 -5.196208 14 H s 159 -3.761710 6 C s
323 2.222631 12 H s 44 1.989803 2 C px
Vector 57 Occ=0.000000D+00 E= 9.269276D-02
MO Center= -8.8D-01, 2.5D+00, 4.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 -5.930354 13 H s 101 5.438509 4 C s
161 4.658825 6 C py 73 -3.911233 3 C px
217 3.753517 8 N s 74 3.458767 3 C py
43 -3.283977 2 C s 103 2.880879 4 C py
343 -2.296435 14 H s 130 2.261027 5 C s
Vector 58 Occ=0.000000D+00 E= 9.480893D-02
MO Center= -2.2D-01, 6.1D-01, 3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.427845 2 C s 102 9.875073 4 C px
101 -9.644383 4 C s 73 8.691383 3 C px
72 8.645849 3 C s 130 -7.948585 5 C s
132 -4.915121 5 C py 343 -4.255047 14 H s
74 3.332521 3 C py 45 3.179218 2 C py
Vector 59 Occ=0.000000D+00 E= 9.831606D-02
MO Center= -6.4D-01, 7.1D-01, -1.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.752378 2 C pz 217 2.550598 8 N s
133 -2.120143 5 C pz 43 -1.945627 2 C s
162 1.810566 6 C pz 191 -1.806356 7 C pz
102 -1.651270 4 C px 72 -1.599197 3 C s
101 1.582188 4 C s 75 -1.457159 3 C pz
Vector 60 Occ=0.000000D+00 E= 1.032852D-01
MO Center= 2.7D-01, 9.3D-01, -1.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.963174 4 C s 217 7.420975 8 N s
72 6.380048 3 C s 43 -6.247584 2 C s
131 6.270587 5 C px 74 -5.466568 3 C py
44 -5.217563 2 C px 159 -5.154469 6 C s
333 4.646630 13 H s 130 -4.490222 5 C s
Vector 61 Occ=0.000000D+00 E= 1.069297D-01
MO Center= -4.5D-01, 4.4D-02, 3.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.178127 3 C s 101 8.828841 4 C s
130 -7.511073 5 C s 132 -6.444140 5 C py
43 -5.150051 2 C s 45 -4.785931 2 C py
159 -4.685026 6 C s 74 -4.236682 3 C py
103 -4.120881 4 C py 333 3.992411 13 H s
Vector 62 Occ=0.000000D+00 E= 1.133156D-01
MO Center= -6.1D-02, 5.5D-01, 4.6D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.664185 3 C s 101 5.882544 4 C s
43 -4.860607 2 C s 130 -4.564127 5 C s
45 -4.354011 2 C py 133 -3.306693 5 C pz
132 -2.936756 5 C py 73 -2.425237 3 C px
103 -2.390733 4 C py 159 -2.202143 6 C s
Vector 63 Occ=0.000000D+00 E= 1.154429D-01
MO Center= -3.7D-01, 4.2D-01, 8.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.939697 2 C s 101 -3.350965 4 C s
162 3.028676 6 C pz 73 2.949971 3 C px
75 2.724323 3 C pz 102 2.494543 4 C px
104 -2.314064 4 C pz 46 -2.119384 2 C pz
130 -2.056713 5 C s 45 2.004777 2 C py
Vector 64 Occ=0.000000D+00 E= 1.209059D-01
MO Center= -1.1D+00, 5.4D-01, 1.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -21.356261 4 C s 43 20.087736 2 C s
72 -15.611193 3 C s 45 12.644235 2 C py
73 9.778022 3 C px 103 9.429666 4 C py
130 8.642923 5 C s 188 8.494002 7 C s
190 -7.468264 7 C py 343 -6.719030 14 H s
Vector 65 Occ=0.000000D+00 E= 1.232231D-01
MO Center= -8.4D-01, 4.1D-01, 4.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.794655 2 C s 101 -19.672325 4 C s
73 10.407495 3 C px 74 8.968260 3 C py
45 7.915753 2 C py 103 -7.603415 4 C py
353 -6.946401 15 H s 190 -6.696349 7 C py
217 6.619935 8 N s 343 6.129453 14 H s
Vector 66 Occ=0.000000D+00 E= 1.308061D-01
MO Center= 1.0D-01, 7.2D-01, -6.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.884936 3 C s 101 16.845902 4 C s
130 -12.736523 5 C s 132 -11.668907 5 C py
43 -10.678529 2 C s 159 -8.425931 6 C s
74 -7.038775 3 C py 102 6.663331 4 C px
188 -5.562132 7 C s 161 4.245808 6 C py
Vector 67 Occ=0.000000D+00 E= 1.425674D-01
MO Center= 1.8D-01, 2.9D-02, 1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.478586 3 C s 102 14.778690 4 C px
130 -12.405540 5 C s 132 -11.147939 5 C py
131 -7.990499 5 C px 343 -7.187476 14 H s
353 -5.340127 15 H s 189 -5.125638 7 C px
190 -4.991595 7 C py 275 -4.720064 10 O s
Vector 68 Occ=0.000000D+00 E= 1.461902D-01
MO Center= 1.5D-01, 3.3D-01, 5.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.651966 3 C s 101 9.493039 4 C s
132 -9.431891 5 C py 130 -8.740909 5 C s
162 -7.412803 6 C pz 159 -6.266085 6 C s
43 -5.851397 2 C s 246 5.741663 9 O s
275 -5.716940 10 O s 220 5.295314 8 N pz
Vector 69 Occ=0.000000D+00 E= 1.585546D-01
MO Center= -2.2D-01, 1.9D-01, 1.2D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.323731 3 C s 130 -15.761817 5 C s
132 -12.510457 5 C py 102 11.955739 4 C px
159 -8.663764 6 C s 75 -5.634683 3 C pz
46 5.573638 2 C pz 73 5.434111 3 C px
133 -5.378272 5 C pz 191 -5.279761 7 C pz
Vector 70 Occ=0.000000D+00 E= 1.648620D-01
MO Center= -3.2D-01, 4.3D-01, -3.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 35.851932 3 C s 130 -25.181174 5 C s
102 19.212625 4 C px 132 -17.578633 5 C py
159 -13.152430 6 C s 217 10.016926 8 N s
103 -7.697229 4 C py 101 7.508945 4 C s
188 -7.139798 7 C s 161 6.375791 6 C py
Vector 71 Occ=0.000000D+00 E= 1.681858D-01
MO Center= -5.0D-01, 4.5D-01, -5.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.874624 3 C s 130 -25.464598 5 C s
102 18.857994 4 C px 132 -17.100359 5 C py
73 14.297770 3 C px 159 -13.362261 6 C s
44 -9.967068 2 C px 160 -9.240550 6 C px
43 8.795305 2 C s 103 -8.374832 4 C py
Vector 72 Occ=0.000000D+00 E= 1.732618D-01
MO Center= -3.8D-02, -9.4D-02, 1.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.183113 3 C s 43 21.075392 2 C s
73 18.075657 3 C px 130 -17.093252 5 C s
217 -15.566277 8 N s 101 -15.078856 4 C s
102 13.819795 4 C px 103 -9.211509 4 C py
161 -8.199374 6 C py 132 -7.385517 5 C py
Vector 73 Occ=0.000000D+00 E= 1.795723D-01
MO Center= -7.8D-01, 7.6D-01, 5.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 27.834063 3 C s 101 22.567999 4 C s
130 -20.716342 5 C s 132 -15.274742 5 C py
43 -14.367657 2 C s 159 -13.310032 6 C s
188 -10.770006 7 C s 44 -10.343048 2 C px
45 -9.491185 2 C py 102 8.693088 4 C px
Vector 74 Occ=0.000000D+00 E= 1.861728D-01
MO Center= -3.5D-01, 3.9D-01, 2.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 37.310985 4 C s 43 -33.212129 2 C s
73 -22.970428 3 C px 102 -15.150628 4 C px
45 -13.692040 2 C py 217 -13.557125 8 N s
130 12.112778 5 C s 161 -11.459610 6 C py
74 -9.763712 3 C py 132 7.045458 5 C py
Vector 75 Occ=0.000000D+00 E= 1.871078D-01
MO Center= 2.1D-01, 3.9D-01, -4.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 49.078883 4 C s 43 -40.690843 2 C s
72 23.953737 3 C s 45 -21.840591 2 C py
73 -15.999646 3 C px 159 -12.813954 6 C s
74 -12.614466 3 C py 131 12.511014 5 C px
188 -10.882254 7 C s 130 -10.384086 5 C s
Vector 76 Occ=0.000000D+00 E= 1.988463D-01
MO Center= 2.1D-01, -1.4D-01, -3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.400919 2 C s 101 -13.262345 4 C s
217 -10.372988 8 N s 102 9.877003 4 C px
73 9.459747 3 C px 72 6.357980 3 C s
74 6.105765 3 C py 161 -5.756812 6 C py
130 -5.377050 5 C s 275 3.289614 10 O s
Vector 77 Occ=0.000000D+00 E= 2.063831D-01
MO Center= 8.9D-02, -7.2D-01, 2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.293002 4 C s 72 12.001841 3 C s
130 -8.708291 5 C s 43 -7.867533 2 C s
159 -5.823891 6 C s 45 -5.087349 2 C py
74 -4.954106 3 C py 189 4.929011 7 C px
188 -4.262226 7 C s 160 -4.187815 6 C px
Vector 78 Occ=0.000000D+00 E= 2.100347D-01
MO Center= 4.1D-01, 4.5D-01, 1.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.866641 3 C s 130 -14.493491 5 C s
101 13.014487 4 C s 217 -12.370401 8 N s
132 -11.064603 5 C py 43 -7.896764 2 C s
103 -7.807549 4 C py 159 -7.173533 6 C s
45 -6.767252 2 C py 102 6.653035 4 C px
Vector 79 Occ=0.000000D+00 E= 2.169946D-01
MO Center= -6.1D-02, 9.4D-01, 7.2D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 44.393048 3 C s 130 -32.722756 5 C s
102 27.050935 4 C px 43 20.182206 2 C s
132 -17.199425 5 C py 73 15.680006 3 C px
103 -15.536857 4 C py 74 14.078554 3 C py
159 -13.452176 6 C s 101 -11.697374 4 C s
Vector 80 Occ=0.000000D+00 E= 2.295403D-01
MO Center= -7.5D-01, 1.1D-01, 3.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.464429 4 C s 72 14.527919 3 C s
43 -13.982630 2 C s 132 -11.515468 5 C py
189 8.429383 7 C px 73 -7.254516 3 C px
44 -6.850579 2 C px 130 -6.712388 5 C s
161 6.472284 6 C py 160 -6.316518 6 C px
Vector 81 Occ=0.000000D+00 E= 2.394169D-01
MO Center= -9.8D-01, 3.8D-01, -9.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 17.447556 4 C px 43 17.220018 2 C s
72 15.900911 3 C s 73 14.453612 3 C px
130 -14.256034 5 C s 132 -10.654107 5 C py
101 -10.581662 4 C s 45 5.863510 2 C py
343 -5.809976 14 H s 217 -4.444972 8 N s
Vector 82 Occ=0.000000D+00 E= 2.476599D-01
MO Center= -1.5D-01, -2.6D-01, -1.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 9.847457 6 C px 44 9.000371 2 C px
218 -8.772180 8 N px 246 7.843422 9 O s
102 7.679148 4 C px 189 -7.305050 7 C px
217 -6.498690 8 N s 275 -5.576030 10 O s
343 -5.381637 14 H s 333 5.052463 13 H s
Vector 83 Occ=0.000000D+00 E= 2.492570D-01
MO Center= -8.1D-01, 1.9D-01, 2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 40.207102 3 C s 43 39.474189 2 C s
102 30.781159 4 C px 130 -30.293476 5 C s
101 -29.641783 4 C s 73 29.209667 3 C px
132 -19.888928 5 C py 103 -16.331234 4 C py
74 14.430842 3 C py 190 -13.017649 7 C py
Vector 84 Occ=0.000000D+00 E= 2.546540D-01
MO Center= -2.8D-01, 8.2D-01, -3.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.827905 2 C s 101 -24.421298 4 C s
73 23.196157 3 C px 102 21.970093 4 C px
130 -18.156769 5 C s 72 16.691756 3 C s
45 10.001924 2 C py 132 -6.486397 5 C py
126 5.597327 5 C s 74 5.422597 3 C py
Vector 85 Occ=0.000000D+00 E= 2.611908D-01
MO Center= -2.5D-01, 4.8D-01, -1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 55.927241 3 C s 130 -36.929397 5 C s
101 29.594913 4 C s 132 -29.675135 5 C py
102 21.966201 4 C px 159 -20.972223 6 C s
45 -14.229856 2 C py 188 -13.863142 7 C s
43 -12.425235 2 C s 160 -10.677520 6 C px
Vector 86 Occ=0.000000D+00 E= 2.709347D-01
MO Center= 1.0D+00, 5.0D-01, -3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 6.372778 5 C pz 162 -5.269444 6 C pz
101 4.544508 4 C s 72 4.019203 3 C s
46 -3.954310 2 C pz 191 3.654276 7 C pz
132 -3.613624 5 C py 104 -3.517065 4 C pz
43 -2.993418 2 C s 44 2.980917 2 C px
Vector 87 Occ=0.000000D+00 E= 2.765036D-01
MO Center= 1.1D+00, -8.2D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.116259 2 C s 101 -23.936371 4 C s
102 17.689386 4 C px 73 16.476635 3 C px
72 16.342668 3 C s 130 -16.312732 5 C s
217 12.200260 8 N s 74 9.447557 3 C py
103 -8.457368 4 C py 45 7.280240 2 C py
Vector 88 Occ=0.000000D+00 E= 2.858880D-01
MO Center= 3.6D-01, -6.0D-01, 6.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -15.532071 4 C s 43 15.181822 2 C s
74 11.692114 3 C py 102 7.642412 4 C px
217 -7.010249 8 N s 219 -6.621099 8 N py
162 -5.490312 6 C pz 246 5.410696 9 O s
333 -5.066147 13 H s 73 4.758661 3 C px
Vector 89 Occ=0.000000D+00 E= 2.922213D-01
MO Center= 2.9D-01, 5.2D-01, -1.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 11.855202 4 C py 343 -8.717159 14 H s
102 8.568294 4 C px 161 6.601693 6 C py
132 -5.626610 5 C py 43 5.381860 2 C s
44 5.242178 2 C px 162 5.253680 6 C pz
97 4.596946 4 C s 188 4.068919 7 C s
Vector 90 Occ=0.000000D+00 E= 2.979436D-01
MO Center= -1.6D-02, -3.2D-02, -1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 9.351161 7 C py 72 9.223881 3 C s
103 -9.124235 4 C py 45 -8.334563 2 C py
74 7.375151 3 C py 161 -6.109796 6 C py
131 5.889728 5 C px 43 -5.505116 2 C s
130 -5.259165 5 C s 333 -5.274525 13 H s
Vector 91 Occ=0.000000D+00 E= 2.980853D-01
MO Center= -6.5D-01, 2.2D-01, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.454423 4 C s 72 24.968834 3 C s
43 -24.489378 2 C s 130 -16.980750 5 C s
45 -16.742518 2 C py 132 -12.516108 5 C py
159 -11.884894 6 C s 188 -11.460698 7 C s
103 -7.290182 4 C py 189 7.081197 7 C px
Vector 92 Occ=0.000000D+00 E= 3.060966D-01
MO Center= 4.7D-01, -5.9D-01, -3.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.455337 2 C s 101 -19.235104 4 C s
73 16.648550 3 C px 102 15.692627 4 C px
72 14.894824 3 C s 130 -11.790436 5 C s
45 9.709424 2 C py 132 -9.282620 5 C py
190 -9.246223 7 C py 103 -7.134255 4 C py
Vector 93 Occ=0.000000D+00 E= 3.147242D-01
MO Center= 3.3D-01, -3.6D-01, -1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.898953 3 C s 101 25.211175 4 C s
130 -24.377487 5 C s 132 -18.433421 5 C py
159 -16.677703 6 C s 160 -14.528486 6 C px
43 -13.910443 2 C s 74 -11.836769 3 C py
189 10.978881 7 C px 44 -10.252541 2 C px
Vector 94 Occ=0.000000D+00 E= 3.197950D-01
MO Center= -1.0D-01, -1.4D-01, 6.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.075868 2 C s 73 9.973632 3 C px
130 -9.772251 5 C s 101 -9.502542 4 C s
72 7.832437 3 C s 102 6.836650 4 C px
45 6.727952 2 C py 132 -6.754921 5 C py
131 6.620221 5 C px 14 -5.518766 1 O s
Vector 95 Occ=0.000000D+00 E= 3.269528D-01
MO Center= 5.9D-01, -6.3D-01, -5.8D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 24.586862 3 C s 132 -18.733370 5 C py
130 -17.301548 5 C s 102 12.688115 4 C px
159 -10.819492 6 C s 161 9.715276 6 C py
73 7.614580 3 C px 190 -6.285362 7 C py
131 6.081463 5 C px 101 5.850391 4 C s
Vector 96 Occ=0.000000D+00 E= 3.292085D-01
MO Center= -6.5D-01, -2.6D-01, -9.3D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.538662 3 C s 130 -8.350134 5 C s
132 -8.033892 5 C py 73 7.975090 3 C px
14 -6.382653 1 O s 102 6.403274 4 C px
43 6.305279 2 C s 304 -5.227512 11 O s
44 -4.410340 2 C px 159 -4.241245 6 C s
Vector 97 Occ=0.000000D+00 E= 3.466083D-01
MO Center= 8.6D-01, -1.8D-01, -1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.597484 3 C s 102 19.518107 4 C px
130 -17.948298 5 C s 43 16.813085 2 C s
132 -13.810125 5 C py 73 11.225592 3 C px
101 -9.505605 4 C s 131 -8.614789 5 C px
304 8.439986 11 O s 189 -7.284248 7 C px
Vector 98 Occ=0.000000D+00 E= 3.469284D-01
MO Center= -2.7D-01, -7.3D-01, 4.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 44.273683 4 C s 72 37.855059 3 C s
43 -33.490179 2 C s 130 -23.038429 5 C s
45 -18.832469 2 C py 159 -17.614850 6 C s
132 -16.432632 5 C py 160 -13.031020 6 C px
188 -13.071288 7 C s 189 11.616861 7 C px
Vector 99 Occ=0.000000D+00 E= 3.526528D-01
MO Center= -1.3D-01, -5.7D-01, 2.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.188496 3 C s 130 -20.402328 5 C s
132 -16.872632 5 C py 102 13.179593 4 C px
101 12.693249 4 C s 159 -10.678360 6 C s
189 10.083019 7 C px 160 -8.949068 6 C px
44 -6.751969 2 C px 188 -6.351837 7 C s
Vector 100 Occ=0.000000D+00 E= 3.619078D-01
MO Center= 6.9D-01, -9.0D-01, -2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.774485 3 C s 130 -16.016425 5 C s
102 13.041380 4 C px 132 -11.434631 5 C py
217 -9.510308 8 N s 73 9.316654 3 C px
159 -7.002686 6 C s 189 6.608744 7 C px
43 6.510940 2 C s 246 5.251962 9 O s
Vector 101 Occ=0.000000D+00 E= 3.840134D-01
MO Center= 9.4D-01, -2.1D-01, -8.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.458144 2 C s 101 -19.176634 4 C s
217 -19.015033 8 N s 102 14.875550 4 C px
73 14.400534 3 C px 72 13.933214 3 C s
130 -13.352508 5 C s 275 11.124419 10 O s
304 10.736006 11 O s 131 -9.675847 5 C px
Vector 102 Occ=0.000000D+00 E= 3.863771D-01
MO Center= -9.6D-01, 1.1D-01, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.145371 3 C s 130 -23.699880 5 C s
73 20.123176 3 C px 43 19.894143 2 C s
217 19.094102 8 N s 102 17.476694 4 C px
132 -15.269815 5 C py 44 -14.932666 2 C px
160 -14.989407 6 C px 189 13.341540 7 C px
Vector 103 Occ=0.000000D+00 E= 4.107512D-01
MO Center= -1.9D-01, 1.2D+00, 1.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.791510 3 C s 101 16.967890 4 C s
217 15.521501 8 N s 43 -12.152306 2 C s
130 -10.972250 5 C s 132 -9.918925 5 C py
275 -8.010037 10 O s 159 -7.692892 6 C s
45 -7.067788 2 C py 161 6.308558 6 C py
Vector 104 Occ=0.000000D+00 E= 4.274054D-01
MO Center= -5.2D-02, 2.7D-01, -1.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 27.304509 8 N s 161 13.894843 6 C py
246 -11.248282 9 O s 160 -10.855711 6 C px
159 -6.706751 6 C s 275 -6.318437 10 O s
184 -6.279282 7 C s 132 -6.118966 5 C py
130 -5.984088 5 C s 155 -5.937259 6 C s
Vector 105 Occ=0.000000D+00 E= 4.340791D-01
MO Center= -8.7D-01, 1.0D+00, 1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.593195 3 C s 43 -9.482660 2 C s
101 8.835766 4 C s 45 -7.795484 2 C py
130 -7.679401 5 C s 44 7.409952 2 C px
73 -7.369135 3 C px 68 -7.286374 3 C s
103 -7.216586 4 C py 14 7.099801 1 O s
Vector 106 Occ=0.000000D+00 E= 4.405992D-01
MO Center= -3.1D-01, 1.1D+00, 7.7D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.603772 8 N s 246 -6.473227 9 O s
160 -5.963161 6 C px 101 5.678868 4 C s
161 5.136650 6 C py 218 4.690621 8 N px
190 -4.465173 7 C py 72 3.931220 3 C s
44 -3.687377 2 C px 162 3.586255 6 C pz
Vector 107 Occ=0.000000D+00 E= 4.461609D-01
MO Center= -3.3D-01, 8.8D-01, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.528270 4 C s 304 8.460935 11 O s
43 -7.521510 2 C s 74 -7.173531 3 C py
72 7.110239 3 C s 184 7.082179 7 C s
246 7.008814 9 O s 130 -6.781839 5 C s
97 -6.644090 4 C s 188 -6.269476 7 C s
Vector 108 Occ=0.000000D+00 E= 4.624171D-01
MO Center= 3.5D-01, 4.1D-01, -8.9D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.319874 4 C s 72 16.246575 3 C s
43 -14.022658 2 C s 132 -9.512481 5 C py
217 9.142652 8 N s 45 -8.478479 2 C py
130 -8.486439 5 C s 159 -6.863033 6 C s
73 -5.375821 3 C px 275 -5.304599 10 O s
Vector 109 Occ=0.000000D+00 E= 4.665278D-01
MO Center= 7.6D-01, -1.6D+00, -5.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 21.750897 9 O s 275 -21.430976 10 O s
218 -13.570395 8 N px 220 13.068461 8 N pz
72 12.363604 3 C s 132 -7.641978 5 C py
219 -7.017323 8 N py 162 -5.648175 6 C pz
102 5.410936 4 C px 184 -5.428931 7 C s
Vector 110 Occ=0.000000D+00 E= 4.707706D-01
MO Center= -5.5D-01, 1.4D+00, 6.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.208246 3 C s 160 -3.700183 6 C px
130 -3.510796 5 C s 217 3.439645 8 N s
189 3.252389 7 C px 44 -2.879646 2 C px
246 -2.836776 9 O s 159 -2.530755 6 C s
162 2.487396 6 C pz 218 2.494483 8 N px
Vector 111 Occ=0.000000D+00 E= 4.873741D-01
MO Center= -1.2D+00, 8.6D-01, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.803943 3 C s 130 -23.138354 5 C s
102 17.712910 4 C px 132 -16.699816 5 C py
73 11.543956 3 C px 159 -10.990034 6 C s
44 -6.939568 2 C px 14 -6.869998 1 O s
188 -6.287704 7 C s 39 5.677538 2 C s
Vector 112 Occ=0.000000D+00 E= 4.984791D-01
MO Center= -1.6D-01, 3.2D-01, -1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.915186 3 C s 101 15.710938 4 C s
130 -11.294073 5 C s 43 -11.191044 2 C s
132 -9.973823 5 C py 155 -9.420920 6 C s
159 -7.472629 6 C s 188 -6.290676 7 C s
45 -6.087143 2 C py 44 -5.184780 2 C px
Vector 113 Occ=0.000000D+00 E= 5.038835D-01
MO Center= -3.1D-01, 9.1D-01, 1.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.796571 3 C s 101 9.784698 4 C s
217 8.475223 8 N s 43 -7.899512 2 C s
132 -7.061846 5 C py 130 -6.881276 5 C s
155 -6.227524 6 C s 159 -6.199141 6 C s
275 -5.268793 10 O s 161 5.161270 6 C py
Vector 114 Occ=0.000000D+00 E= 5.133834D-01
MO Center= 7.1D-02, 1.3D+00, -6.8D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.644229 2 C s 101 -21.537716 4 C s
73 12.047924 3 C px 102 11.499419 4 C px
74 9.642506 3 C py 45 9.338225 2 C py
39 8.851778 2 C s 126 -8.494894 5 C s
72 7.211001 3 C s 130 -6.495878 5 C s
Vector 115 Occ=0.000000D+00 E= 5.181415D-01
MO Center= 1.2D-01, 6.6D-01, 2.0D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -22.918540 4 C s 43 22.226051 2 C s
73 10.938293 3 C px 45 9.298441 2 C py
102 8.651630 4 C px 74 8.262340 3 C py
155 6.496141 6 C s 126 -5.516258 5 C s
188 5.139660 7 C s 362 -4.075073 16 H s
Vector 116 Occ=0.000000D+00 E= 5.236867D-01
MO Center= -1.4D+00, 6.6D-01, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.973000 3 C s 130 -25.060210 5 C s
102 20.216184 4 C px 132 -16.543239 5 C py
73 15.847474 3 C px 43 14.278940 2 C s
159 -11.272671 6 C s 103 -9.027466 4 C py
101 -8.557714 4 C s 126 -7.567942 5 C s
Vector 117 Occ=0.000000D+00 E= 5.399985D-01
MO Center= -5.5D-01, 7.3D-01, 7.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.500317 3 C s 130 -24.725731 5 C s
102 16.909301 4 C px 73 15.192447 3 C px
132 -14.773935 5 C py 159 -12.241190 6 C s
43 11.518399 2 C s 103 -8.575294 4 C py
126 8.392941 5 C s 68 -7.273734 3 C s
Vector 118 Occ=0.000000D+00 E= 5.488725D-01
MO Center= -7.8D-01, 1.1D+00, 1.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 10.194841 4 C px 43 9.100072 2 C s
101 -6.533538 4 C s 132 -6.470458 5 C py
161 6.169517 6 C py 39 -5.860309 2 C s
72 5.805347 3 C s 130 -5.098998 5 C s
73 4.488118 3 C px 343 -4.370041 14 H s
Vector 119 Occ=0.000000D+00 E= 5.551828D-01
MO Center= -1.4D-01, 1.1D+00, -2.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 11.269041 4 C px 43 10.114418 2 C s
101 -7.468746 4 C s 217 7.385304 8 N s
132 -6.745550 5 C py 161 6.206272 6 C py
72 6.052177 3 C s 39 -5.682338 2 C s
130 -5.399626 5 C s 155 -5.128778 6 C s
Vector 120 Occ=0.000000D+00 E= 5.695300D-01
MO Center= -4.5D-01, 1.2D+00, 2.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.393044 8 N s 43 4.778544 2 C s
101 -4.167665 4 C s 155 -3.789993 6 C s
97 3.690655 4 C s 161 3.614395 6 C py
102 3.149760 4 C px 45 2.826287 2 C py
104 -2.621104 4 C pz 73 2.531532 3 C px
Vector 121 Occ=0.000000D+00 E= 5.825910D-01
MO Center= -2.6D-01, 4.2D-01, 2.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.992597 8 N s 68 8.012675 3 C s
39 -7.193979 2 C s 161 5.493907 6 C py
246 -5.352909 9 O s 74 3.578033 3 C py
101 -3.238806 4 C s 160 -2.722196 6 C px
185 -2.619762 7 C px 213 -2.490328 8 N s
Vector 122 Occ=0.000000D+00 E= 5.918600D-01
MO Center= -7.7D-02, 1.3D+00, 1.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.554161 4 C s 43 -15.565749 2 C s
74 -10.501932 3 C py 103 9.402514 4 C py
73 -8.278923 3 C px 97 7.487452 4 C s
132 -7.466242 5 C py 126 -7.275427 5 C s
68 -6.475601 3 C s 342 -6.201545 14 H s
Vector 123 Occ=0.000000D+00 E= 5.954073D-01
MO Center= -5.3D-01, 7.8D-01, 1.0D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.093180 2 C s 101 -10.415504 4 C s
73 9.620390 3 C px 45 7.300338 2 C py
68 -7.103789 3 C s 190 -6.945189 7 C py
184 5.306741 7 C s 189 -4.034894 7 C px
332 3.950551 13 H s 353 -3.754498 15 H s
Vector 124 Occ=0.000000D+00 E= 6.072654D-01
MO Center= -5.9D-01, 1.1D+00, 2.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.182915 2 C s 101 -22.386852 4 C s
73 13.642099 3 C px 97 12.930539 4 C s
45 11.896081 2 C py 102 10.692380 4 C px
184 8.572405 7 C s 68 -7.065962 3 C s
189 -6.734871 7 C px 39 -5.485717 2 C s
Vector 125 Occ=0.000000D+00 E= 6.182157D-01
MO Center= -4.5D-01, 1.1D+00, 4.0D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.816050 3 C s 102 13.743742 4 C px
43 12.445266 2 C s 130 -12.074589 5 C s
97 11.733788 4 C s 101 -9.327550 4 C s
74 9.004692 3 C py 132 -7.544394 5 C py
217 -6.689431 8 N s 73 6.098284 3 C px
Vector 126 Occ=0.000000D+00 E= 6.237335D-01
MO Center= -2.9D-01, 1.2D+00, -3.9D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 15.180878 5 C s 39 13.213619 2 C s
217 10.871139 8 N s 155 -10.220639 6 C s
72 8.118452 3 C s 43 7.464034 2 C s
68 -7.346643 3 C s 102 6.467369 4 C px
101 -5.950908 4 C s 130 -5.943279 5 C s
Vector 127 Occ=0.000000D+00 E= 6.273932D-01
MO Center= -8.2D-01, 5.6D-01, 9.2D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.420880 3 C s 126 5.435756 5 C s
275 -4.924099 10 O s 39 4.207540 2 C s
246 3.904426 9 O s 218 -3.710481 8 N px
155 -3.578553 6 C s 220 3.404331 8 N pz
68 -3.347007 3 C s 103 -3.116897 4 C py
Vector 128 Occ=0.000000D+00 E= 6.426683D-01
MO Center= -6.3D-01, 4.0D-01, -7.1D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.865882 6 C s 43 6.488357 2 C s
184 6.175636 7 C s 101 -6.120760 4 C s
126 5.672229 5 C s 97 -4.434045 4 C s
217 -4.329085 8 N s 45 4.146758 2 C py
189 -4.044193 7 C px 68 -3.998831 3 C s
Vector 129 Occ=0.000000D+00 E= 6.427201D-01
MO Center= -3.0D-01, 5.9D-01, 4.1D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.932350 2 C s 39 10.124398 2 C s
101 -8.619904 4 C s 45 7.616368 2 C py
103 7.310685 4 C py 161 6.190593 6 C py
190 -6.060237 7 C py 72 -5.833863 3 C s
102 5.801244 4 C px 68 5.720647 3 C s
Vector 130 Occ=0.000000D+00 E= 6.688322D-01
MO Center= -5.7D-01, 1.1D-01, 1.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -7.794392 8 N s 155 7.227236 6 C s
72 -6.197639 3 C s 39 -5.360371 2 C s
132 4.455747 5 C py 130 4.320352 5 C s
161 -4.134363 6 C py 275 4.023716 10 O s
102 -3.962979 4 C px 97 -3.161297 4 C s
Vector 131 Occ=0.000000D+00 E= 6.864873D-01
MO Center= 1.1D+00, 2.8D-01, -9.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.985061 5 C s 101 6.776237 4 C s
97 -6.232583 4 C s 213 5.537054 8 N s
43 -5.052344 2 C s 184 -4.490819 7 C s
217 -3.706228 8 N s 68 3.241463 3 C s
74 -2.999309 3 C py 161 -2.953320 6 C py
Vector 132 Occ=0.000000D+00 E= 6.911914D-01
MO Center= 3.3D-01, 4.7D-01, 9.4D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.206389 3 C s 126 -12.736331 5 C s
43 11.542368 2 C s 68 -11.296887 3 C s
97 10.593539 4 C s 130 -9.990338 5 C s
102 9.217308 4 C px 101 -8.480276 4 C s
132 -8.241617 5 C py 73 7.957066 3 C px
Vector 133 Occ=0.000000D+00 E= 7.052188D-01
MO Center= -3.8D-01, 6.2D-01, 2.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.660015 2 C s 184 -9.298381 7 C s
101 -8.472833 4 C s 72 -7.992165 3 C s
155 7.649010 6 C s 130 6.515986 5 C s
43 6.308392 2 C s 97 5.565777 4 C s
213 -5.495625 8 N s 132 5.027843 5 C py
Vector 134 Occ=0.000000D+00 E= 7.178594D-01
MO Center= -3.9D-01, -3.7D-01, -1.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.538559 6 C s 184 -11.162645 7 C s
39 9.051061 2 C s 213 6.498258 8 N s
101 6.022618 4 C s 217 -4.866579 8 N s
43 -4.339789 2 C s 73 -3.923644 3 C px
185 -3.909268 7 C px 68 -3.850253 3 C s
Vector 135 Occ=0.000000D+00 E= 7.333158D-01
MO Center= -5.7D-01, 5.8D-01, -7.1D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.248534 4 C s 43 -2.645173 2 C s
73 -1.736344 3 C px 45 -1.421923 2 C py
39 1.412478 2 C s 246 1.404030 9 O s
187 1.357874 7 C pz 275 -1.348459 10 O s
158 -1.292410 6 C pz 220 1.222156 8 N pz
Vector 136 Occ=0.000000D+00 E= 7.459925D-01
MO Center= -1.1D+00, 8.4D-01, 3.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -7.512623 4 C s 184 7.463419 7 C s
43 6.829666 2 C s 155 -6.199727 6 C s
39 -5.327653 2 C s 73 3.576255 3 C px
45 3.324179 2 C py 102 3.154271 4 C px
185 2.882732 7 C px 74 2.838792 3 C py
Vector 137 Occ=0.000000D+00 E= 7.653743D-01
MO Center= 8.4D-03, 1.9D-01, 3.6D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.099205 7 C s 39 6.525821 2 C s
213 -5.097608 8 N s 155 4.293054 6 C s
156 -3.178598 6 C px 43 -3.056644 2 C s
101 3.067224 4 C s 128 -2.810088 5 C py
126 -2.679152 5 C s 74 -2.597451 3 C py
Vector 138 Occ=0.000000D+00 E= 7.770326D-01
MO Center= -6.7D-01, 1.4D+00, 1.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.510243 2 C py 128 -9.045530 5 C py
69 8.546031 3 C px 184 7.635528 7 C s
98 7.166549 4 C px 68 -6.326162 3 C s
185 -6.337530 7 C px 70 6.159693 3 C py
43 -6.125491 2 C s 99 -5.982133 4 C py
Vector 139 Occ=0.000000D+00 E= 7.891293D-01
MO Center= 1.4D-01, 5.2D-01, -4.4D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.785428 7 C s 41 6.814937 2 C py
72 -5.900362 3 C s 126 5.833205 5 C s
157 -5.829049 6 C py 155 -4.859085 6 C s
132 4.310810 5 C py 39 -3.878901 2 C s
217 3.831371 8 N s 69 3.768926 3 C px
Vector 140 Occ=0.000000D+00 E= 8.028934D-01
MO Center= 2.3D-01, 2.8D-01, 2.2D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.646616 3 C s 130 -9.004459 5 C s
68 -7.108622 3 C s 102 6.902365 4 C px
132 -6.616656 5 C py 155 5.201730 6 C s
101 4.647031 4 C s 159 -4.399845 6 C s
217 -4.344604 8 N s 14 3.863244 1 O s
Vector 141 Occ=0.000000D+00 E= 8.083648D-01
MO Center= -2.1D-01, -1.3D-01, -9.3D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.945542 8 N s 126 -7.040437 5 C s
72 -6.842673 3 C s 184 -5.227419 7 C s
41 -4.959580 2 C py 130 4.927174 5 C s
157 4.715806 6 C py 68 4.395787 3 C s
102 -4.094558 4 C px 39 3.928393 2 C s
Vector 142 Occ=0.000000D+00 E= 8.237069D-01
MO Center= 5.6D-01, -7.1D-01, -2.8D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.206992 3 C s 102 7.076342 4 C px
132 -7.076864 5 C py 126 -6.547174 5 C s
217 -6.464112 8 N s 157 5.671292 6 C py
213 4.760395 8 N s 130 -4.631000 5 C s
155 4.607675 6 C s 128 4.547302 5 C py
Vector 143 Occ=0.000000D+00 E= 8.527941D-01
MO Center= -6.5D-02, 2.3D-01, -9.0D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 11.832267 6 C px 184 11.855774 7 C s
128 8.890195 5 C py 72 -8.107889 3 C s
97 -7.595591 4 C s 185 6.549077 7 C px
213 -5.897605 8 N s 132 5.296980 5 C py
101 -4.955924 4 C s 130 4.861777 5 C s
Vector 144 Occ=0.000000D+00 E= 8.716773D-01
MO Center= -1.1D-01, 4.5D-01, -6.6D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.290798 3 C s 130 -11.044641 5 C s
132 -8.512015 5 C py 102 6.166051 4 C px
159 -6.055836 6 C s 157 -4.884839 6 C py
127 -4.797667 5 C px 73 4.545442 3 C px
160 -4.565402 6 C px 126 4.486386 5 C s
Vector 145 Occ=0.000000D+00 E= 8.766312D-01
MO Center= 1.5D-02, -4.8D-01, 1.6D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.045510 8 N s 189 -5.833879 7 C px
275 -5.738421 10 O s 184 -5.646960 7 C s
73 -4.754683 3 C px 44 4.436906 2 C px
43 -4.228700 2 C s 155 4.111416 6 C s
160 4.097802 6 C px 101 3.485958 4 C s
Vector 146 Occ=0.000000D+00 E= 9.053630D-01
MO Center= -1.7D-01, 3.6D-01, 1.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.543516 7 C s 43 8.064317 2 C s
156 7.627930 6 C px 97 -7.198339 4 C s
304 7.136000 11 O s 73 6.493252 3 C px
101 -6.515736 4 C s 102 6.473195 4 C px
130 -6.372371 5 C s 72 5.869148 3 C s
Vector 147 Occ=0.000000D+00 E= 9.136331D-01
MO Center= -2.2D-01, 5.3D-01, 2.8D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.405399 3 C s 101 15.629439 4 C s
130 -12.285526 5 C s 43 -11.746195 2 C s
132 -8.998673 5 C py 159 -8.184561 6 C s
40 7.983145 2 C px 14 7.400484 1 O s
45 -6.939199 2 C py 188 -6.405941 7 C s
Vector 148 Occ=0.000000D+00 E= 9.291300D-01
MO Center= 1.3D-01, -1.4D-02, 9.3D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.327952 3 C s 155 -7.063990 6 C s
128 -6.164882 5 C py 97 5.609716 4 C s
130 -5.286562 5 C s 68 -4.878149 3 C s
132 -4.850917 5 C py 102 4.268484 4 C px
41 3.390849 2 C py 214 -3.285451 8 N px
Vector 149 Occ=0.000000D+00 E= 9.405391D-01
MO Center= -7.7D-01, 7.4D-01, 8.5D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.932808 2 C s 101 -9.649699 4 C s
45 5.605306 2 C py 73 5.404954 3 C px
184 5.046488 7 C s 213 4.889219 8 N s
14 -4.357011 1 O s 40 -3.846850 2 C px
157 3.496466 6 C py 102 3.186586 4 C px
Vector 150 Occ=0.000000D+00 E= 9.693696D-01
MO Center= -1.1D-01, 6.3D-01, 1.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 5.928410 6 C py 213 5.395148 8 N s
68 4.823115 3 C s 97 -4.124555 4 C s
43 4.064117 2 C s 101 -4.016440 4 C s
304 -3.290941 11 O s 70 -3.235801 3 C py
128 3.082121 5 C py 186 -2.633021 7 C py
Vector 151 Occ=0.000000D+00 E= 9.985846D-01
MO Center= -1.3D-01, 5.2D-02, -8.6D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.277683 3 C s 126 7.429089 5 C s
130 -6.255928 5 C s 157 -6.200507 6 C py
155 -5.929541 6 C s 68 5.614471 3 C s
97 -5.510677 4 C s 101 4.293375 4 C s
132 -4.211814 5 C py 39 -4.009079 2 C s
Vector 152 Occ=0.000000D+00 E= 1.015802D+00
MO Center= 8.8D-01, 1.5D-01, -3.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.708728 6 C s 128 6.794249 5 C py
157 6.603242 6 C py 101 5.614143 4 C s
304 -5.528695 11 O s 131 5.171926 5 C px
126 -4.913448 5 C s 97 -4.532324 4 C s
43 -4.437084 2 C s 214 -3.726884 8 N px
Vector 153 Occ=0.000000D+00 E= 1.020852D+00
MO Center= 3.7D-01, -9.4D-01, -3.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -9.451851 6 C s 72 8.839738 3 C s
130 -6.798712 5 C s 126 6.021660 5 C s
156 -5.740731 6 C px 128 -5.464617 5 C py
275 4.962581 10 O s 132 -4.337420 5 C py
304 4.225524 11 O s 102 4.120134 4 C px
Vector 154 Occ=0.000000D+00 E= 1.021694D+00
MO Center= -5.9D-01, 4.5D-01, 1.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.962282 2 C s 68 -9.362174 3 C s
97 7.010976 4 C s 155 6.785172 6 C s
184 -5.360755 7 C s 70 5.117897 3 C py
40 3.727350 2 C px 72 -3.219323 3 C s
130 3.075931 5 C s 132 3.021004 5 C py
Vector 155 Occ=0.000000D+00 E= 1.024712D+00
MO Center= -1.4D+00, 2.2D-01, 6.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.571129 3 C s 97 -11.462285 4 C s
68 10.302692 3 C s 130 -9.215008 5 C s
14 -6.836839 1 O s 132 -6.230842 5 C py
44 -6.172136 2 C px 102 6.183355 4 C px
184 4.598402 7 C s 73 4.523195 3 C px
Vector 156 Occ=0.000000D+00 E= 1.040656D+00
MO Center= 5.3D-01, 5.2D-02, -1.1D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.253899 3 C s 101 14.510850 4 C s
130 -13.240406 5 C s 132 -10.503910 5 C py
184 -10.534874 7 C s 159 -9.141809 6 C s
43 -8.771829 2 C s 126 8.598974 5 C s
45 -6.852761 2 C py 39 6.791553 2 C s
Vector 157 Occ=0.000000D+00 E= 1.049609D+00
MO Center= 4.2D-01, 1.4D-01, -2.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -25.270931 5 C s 97 23.448617 4 C s
68 -20.702774 3 C s 39 16.718291 2 C s
155 15.924499 6 C s 184 -10.409718 7 C s
99 -9.864668 4 C py 127 9.399192 5 C px
43 9.129125 2 C s 101 -8.751461 4 C s
Vector 158 Occ=0.000000D+00 E= 1.054802D+00
MO Center= 6.9D-01, -8.9D-02, -1.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.438022 3 C s 130 -11.526609 5 C s
132 -9.878054 5 C py 102 8.194982 4 C px
159 -7.135436 6 C s 68 -6.552290 3 C s
126 -6.548150 5 C s 217 6.358630 8 N s
213 5.630340 8 N s 246 -4.851646 9 O s
Vector 159 Occ=0.000000D+00 E= 1.060623D+00
MO Center= 6.5D-02, -5.5D-01, -8.7D-03, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.749130 2 C s 155 13.431481 6 C s
68 -11.686745 3 C s 184 -11.233919 7 C s
97 10.683326 4 C s 126 -9.878030 5 C s
72 5.905386 3 C s 70 5.379166 3 C py
186 -5.340499 7 C py 40 5.300865 2 C px
Vector 160 Occ=0.000000D+00 E= 1.070272D+00
MO Center= -1.3D+00, 4.3D-02, 3.1D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.419333 3 C s 155 7.452112 6 C s
130 -7.389321 5 C s 132 -6.524238 5 C py
126 -5.780821 5 C s 101 5.214580 4 C s
159 -4.871280 6 C s 102 3.896866 4 C px
184 -3.138161 7 C s 217 2.977238 8 N s
Vector 161 Occ=0.000000D+00 E= 1.072161D+00
MO Center= -1.1D-01, -1.0D-03, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.103781 4 C s 39 10.438502 2 C s
68 -9.435022 3 C s 184 -8.486960 7 C s
126 -8.222866 5 C s 101 6.409250 4 C s
99 -4.381305 4 C py 72 4.290470 3 C s
45 -4.124923 2 C py 43 -4.051936 2 C s
Vector 162 Occ=0.000000D+00 E= 1.081653D+00
MO Center= -1.4D-01, -2.9D-01, 1.9D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 20.769807 5 C s 155 -20.776546 6 C s
184 17.767267 7 C s 39 -14.264274 2 C s
68 10.658654 3 C s 157 -10.231381 6 C py
186 8.056823 7 C py 127 -5.628824 5 C px
97 -5.161081 4 C s 40 -5.043846 2 C px
Vector 163 Occ=0.000000D+00 E= 1.092588D+00
MO Center= -8.6D-01, 2.5D-01, 1.9D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.478443 3 C s 39 -7.962548 2 C s
97 -7.848180 4 C s 130 -7.344442 5 C s
132 -5.684389 5 C py 126 5.224466 5 C s
101 4.378854 4 C s 185 -4.267381 7 C px
159 -4.153159 6 C s 102 3.875301 4 C px
Vector 164 Occ=0.000000D+00 E= 1.098516D+00
MO Center= 1.1D+00, -8.1D-01, -1.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.966547 10 O s 72 -7.028509 3 C s
246 -5.204337 9 O s 132 4.427838 5 C py
184 -4.397103 7 C s 130 4.336798 5 C s
220 -4.249372 8 N pz 217 -4.206293 8 N s
39 4.012871 2 C s 155 3.940982 6 C s
Vector 165 Occ=0.000000D+00 E= 1.109175D+00
MO Center= -5.8D-01, 4.8D-01, 2.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 19.504365 7 C s 72 11.296347 3 C s
217 -11.219850 8 N s 101 10.550515 4 C s
97 -9.954783 4 C s 186 8.221638 7 C py
126 7.784151 5 C s 157 -7.594412 6 C py
130 -7.552626 5 C s 43 -7.498649 2 C s
Vector 166 Occ=0.000000D+00 E= 1.115934D+00
MO Center= 1.1D-01, 1.9D-01, 1.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.031471 5 C s 101 -7.831450 4 C s
43 7.785394 2 C s 155 -5.657720 6 C s
73 4.655368 3 C px 39 -4.424341 2 C s
157 -3.970183 6 C py 45 3.715903 2 C py
68 3.066603 3 C s 128 -2.934312 5 C py
Vector 167 Occ=0.000000D+00 E= 1.128673D+00
MO Center= -4.5D-02, -6.2D-02, -6.3D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 16.865275 7 C s 68 13.592527 3 C s
155 -9.960862 6 C s 39 -9.175463 2 C s
97 -7.943250 4 C s 101 -7.606010 4 C s
43 7.000147 2 C s 156 6.480553 6 C px
127 -6.365704 5 C px 300 6.009604 11 O s
Vector 168 Occ=0.000000D+00 E= 1.132423D+00
MO Center= 4.5D-01, 4.8D-01, -1.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -12.200667 4 C s 43 11.997796 2 C s
97 -10.322791 4 C s 68 9.914561 3 C s
217 -8.674095 8 N s 73 6.968287 3 C px
45 5.288934 2 C py 99 5.283232 4 C py
102 5.166532 4 C px 128 4.972781 5 C py
Vector 169 Occ=0.000000D+00 E= 1.150471D+00
MO Center= -3.2D-01, 6.0D-02, -4.2D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 13.318865 4 C s 184 -9.084918 7 C s
39 -6.752346 2 C s 155 5.964337 6 C s
101 -5.689214 4 C s 43 5.548454 2 C s
69 -5.219744 3 C px 185 -5.193976 7 C px
10 4.418049 1 O s 275 4.239336 10 O s
Vector 170 Occ=0.000000D+00 E= 1.158311D+00
MO Center= 1.6D-01, -1.8D-01, -6.4D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 19.383007 7 C s 97 -16.298833 4 C s
126 16.028362 5 C s 39 -14.974241 2 C s
155 -14.565675 6 C s 217 11.314362 8 N s
68 11.022866 3 C s 72 10.592666 3 C s
40 -10.466446 2 C px 246 -9.600235 9 O s
Vector 171 Occ=0.000000D+00 E= 1.164014D+00
MO Center= -4.1D-01, 2.7D-01, 2.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.720909 3 C s 97 -10.429713 4 C s
184 10.246894 7 C s 101 6.989050 4 C s
155 -5.969177 6 C s 43 -5.885659 2 C s
40 -5.406408 2 C px 70 -4.223050 3 C py
156 3.909850 6 C px 246 3.668811 9 O s
Vector 172 Occ=0.000000D+00 E= 1.183869D+00
MO Center= -5.3D-01, 5.3D-01, 4.7D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 9.556049 2 C px 10 8.251355 1 O s
72 -7.810647 3 C s 101 -7.086905 4 C s
126 -6.403106 5 C s 68 -5.953941 3 C s
300 5.750859 11 O s 127 -5.671250 5 C px
70 5.267329 3 C py 155 -4.905157 6 C s
Vector 173 Occ=0.000000D+00 E= 1.190452D+00
MO Center= -1.8D-01, 1.1D+00, 9.9D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 19.857353 3 C s 155 -11.403594 6 C s
184 9.076381 7 C s 97 -8.910160 4 C s
98 6.558295 4 C px 39 -6.213861 2 C s
40 -5.221397 2 C px 70 -5.170742 3 C py
69 5.113180 3 C px 157 -4.771709 6 C py
Vector 174 Occ=0.000000D+00 E= 1.203020D+00
MO Center= 3.8D-01, -4.9D-01, -2.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.105251 5 C s 68 10.740887 3 C s
97 -9.641518 4 C s 275 -7.005758 10 O s
39 -6.890963 2 C s 127 -6.628354 5 C px
155 -5.739297 6 C s 217 5.692330 8 N s
99 5.450467 4 C py 70 -4.369967 3 C py
Vector 175 Occ=0.000000D+00 E= 1.209483D+00
MO Center= 8.3D-02, -2.2D-01, 8.8D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -11.977176 10 O s 72 11.649571 3 C s
126 -10.227589 5 C s 217 8.371838 8 N s
130 -7.693404 5 C s 101 7.474525 4 C s
132 -7.147861 5 C py 159 -5.993666 6 C s
246 5.789660 9 O s 156 4.649675 6 C px
Vector 176 Occ=0.000000D+00 E= 1.221522D+00
MO Center= 5.5D-01, 1.1D-01, -1.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.341531 2 C s 217 -10.907323 8 N s
101 7.421688 4 C s 275 6.176842 10 O s
43 -6.016737 2 C s 184 -5.420557 7 C s
213 5.269002 8 N s 242 -4.856782 9 O s
271 -4.722996 10 O s 73 -4.090463 3 C px
Vector 177 Occ=0.000000D+00 E= 1.230957D+00
MO Center= 6.1D-01, -8.6D-01, -2.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 17.097397 9 O s 126 14.468316 5 C s
217 -13.138493 8 N s 39 -11.319457 2 C s
218 -8.872164 8 N px 184 8.083457 7 C s
242 -7.461384 9 O s 155 -7.169665 6 C s
275 -6.849891 10 O s 220 6.808583 8 N pz
Vector 178 Occ=0.000000D+00 E= 1.241605D+00
MO Center= -2.6D-01, 6.1D-02, 2.7D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 14.796183 7 C s 39 -10.442076 2 C s
155 -8.771851 6 C s 40 -7.802833 2 C px
217 -6.644740 8 N s 68 6.084852 3 C s
10 -5.992672 1 O s 126 5.971689 5 C s
72 -5.820976 3 C s 102 -5.212411 4 C px
Vector 179 Occ=0.000000D+00 E= 1.262115D+00
MO Center= 1.7D-01, -6.3D-01, -1.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.375803 10 O s 72 -9.909521 3 C s
39 8.895387 2 C s 271 -8.425500 10 O s
132 7.089381 5 C py 242 6.661395 9 O s
246 -6.660584 9 O s 217 -6.587647 8 N s
68 -6.516333 3 C s 130 6.091624 5 C s
Vector 180 Occ=0.000000D+00 E= 1.272277D+00
MO Center= -3.2D-01, 9.8D-01, 7.7D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 22.464066 3 C s 155 -20.257023 6 C s
97 -17.233435 4 C s 184 15.843745 7 C s
39 -15.035316 2 C s 43 -14.760890 2 C s
98 12.805251 4 C px 127 -12.786783 5 C px
72 -12.716466 3 C s 101 11.978151 4 C s
Vector 181 Occ=0.000000D+00 E= 1.282705D+00
MO Center= 4.6D-01, -3.5D-01, 5.4D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.510588 2 C s 184 -11.022102 7 C s
97 10.537996 4 C s 275 -8.379170 10 O s
271 7.775629 10 O s 99 -7.656683 4 C py
68 -7.420928 3 C s 128 -7.315162 5 C py
127 7.040365 5 C px 186 -6.403039 7 C py
Vector 182 Occ=0.000000D+00 E= 1.295537D+00
MO Center= -3.1D-01, 1.9D-01, 4.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.888653 4 C s 155 -9.920247 6 C s
69 -8.043768 3 C px 41 -5.919155 2 C py
101 -5.089302 4 C s 43 4.859077 2 C s
39 -4.699661 2 C s 74 4.557658 3 C py
98 -4.552073 4 C px 217 4.493925 8 N s
Vector 183 Occ=0.000000D+00 E= 1.301710D+00
MO Center= -5.8D-01, 2.5D-01, 5.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 17.390729 6 C s 126 -9.471948 5 C s
72 -9.017480 3 C s 217 -8.601324 8 N s
68 -8.539959 3 C s 184 7.944129 7 C s
41 7.567611 2 C py 97 7.375302 4 C s
127 6.913980 5 C px 130 5.868154 5 C s
Vector 184 Occ=0.000000D+00 E= 1.319212D+00
MO Center= -6.4D-01, 3.4D-01, 1.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.949161 3 C s 39 -14.214504 2 C s
97 -12.249803 4 C s 126 10.181286 5 C s
70 -5.819679 3 C py 99 5.660236 4 C py
40 -5.506490 2 C px 127 -5.330606 5 C px
10 -4.808829 1 O s 98 4.177672 4 C px
Vector 185 Occ=0.000000D+00 E= 1.329889D+00
MO Center= -7.6D-02, 3.4D-01, 4.8D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.417890 6 C s 184 -13.206646 7 C s
68 11.613412 3 C s 97 -9.778085 4 C s
156 -6.417063 6 C px 185 -4.615760 7 C px
72 -4.241139 3 C s 98 4.153578 4 C px
217 -4.092045 8 N s 151 -3.655894 6 C s
Vector 186 Occ=0.000000D+00 E= 1.349879D+00
MO Center= -5.3D-01, 9.4D-01, 9.7D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.242762 6 C s 97 -5.429864 4 C s
128 4.417029 5 C py 126 -4.018497 5 C s
186 -3.949853 7 C py 41 -3.616903 2 C py
72 -3.631792 3 C s 98 -3.332559 4 C px
184 -3.306638 7 C s 69 -3.128934 3 C px
Vector 187 Occ=0.000000D+00 E= 1.355200D+00
MO Center= 1.2D-01, 1.1D+00, -5.9D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 22.423671 7 C s 155 -14.343242 6 C s
156 9.586870 6 C px 39 -9.482810 2 C s
127 -9.337582 5 C px 97 -8.199983 4 C s
157 -7.215346 6 C py 185 7.044188 7 C px
40 -6.743584 2 C px 300 6.453027 11 O s
Vector 188 Occ=0.000000D+00 E= 1.368112D+00
MO Center= -4.4D-01, 1.5D+00, 8.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.398206 5 C s 68 -8.132645 3 C s
155 -7.936048 6 C s 98 -5.893168 4 C px
69 -5.545185 3 C px 99 5.547768 4 C py
41 -5.234548 2 C py 74 -5.179828 3 C py
97 -4.077505 4 C s 70 -3.814959 3 C py
Vector 189 Occ=0.000000D+00 E= 1.380926D+00
MO Center= -8.6D-01, 8.9D-01, 1.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 14.274033 6 C px 128 12.943357 5 C py
185 9.236259 7 C px 39 -8.320870 2 C s
184 7.966908 7 C s 98 -6.079943 4 C px
99 5.999275 4 C py 70 -5.873082 3 C py
41 -5.793021 2 C py 157 5.588489 6 C py
Vector 190 Occ=0.000000D+00 E= 1.401331D+00
MO Center= -6.0D-02, 3.3D-01, 1.9D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 22.215658 5 C s 39 11.578888 2 C s
155 -10.751429 6 C s 97 -10.462721 4 C s
127 -8.584198 5 C px 101 6.843987 4 C s
300 6.255317 11 O s 72 6.192227 3 C s
157 -5.713427 6 C py 184 -5.731751 7 C s
Vector 191 Occ=0.000000D+00 E= 1.402051D+00
MO Center= 3.6D-01, 8.6D-01, -9.9D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.175377 4 C s 72 -10.516962 3 C s
155 10.048931 6 C s 127 9.768421 5 C px
126 -9.534827 5 C s 130 8.576605 5 C s
300 -7.710289 11 O s 102 -6.699362 4 C px
43 -6.643401 2 C s 73 -5.702839 3 C px
Vector 192 Occ=0.000000D+00 E= 1.411516D+00
MO Center= -3.1D-01, 5.4D-01, -1.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.035776 2 C s 184 -10.392639 7 C s
97 -8.749818 4 C s 43 -7.871338 2 C s
101 6.831799 4 C s 126 6.846810 5 C s
102 -6.652249 4 C px 73 -5.948378 3 C px
130 5.950150 5 C s 72 -5.169737 3 C s
Vector 193 Occ=0.000000D+00 E= 1.421554D+00
MO Center= -1.0D+00, 3.7D-01, 1.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 18.407257 3 C s 41 -11.753190 2 C py
185 10.592641 7 C px 157 8.209209 6 C py
128 7.704110 5 C py 156 7.613530 6 C px
70 -7.462088 3 C py 97 -7.411653 4 C s
39 -6.723575 2 C s 10 -6.496180 1 O s
Vector 194 Occ=0.000000D+00 E= 1.445730D+00
MO Center= -2.0D-01, 6.8D-01, 8.2D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 22.502493 2 C s 184 -20.620599 7 C s
97 20.511916 4 C s 68 -19.762933 3 C s
155 18.862026 6 C s 126 -18.623770 5 C s
72 11.770981 3 C s 43 9.654490 2 C s
102 8.943273 4 C px 130 -8.769840 5 C s
Vector 195 Occ=0.000000D+00 E= 1.461641D+00
MO Center= 4.7D-02, -2.8D-01, 3.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 22.342891 6 C s 39 18.743007 2 C s
184 -16.013305 7 C s 126 -14.255668 5 C s
97 13.952552 4 C s 68 -12.923930 3 C s
186 -7.809556 7 C py 127 6.560029 5 C px
40 6.276868 2 C px 69 -5.934832 3 C px
Vector 196 Occ=0.000000D+00 E= 1.468940D+00
MO Center= -2.7D-01, 4.8D-01, 5.7D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 29.703319 7 C s 155 -23.242155 6 C s
126 20.670981 5 C s 68 17.906004 3 C s
97 -17.824380 4 C s 43 15.746145 2 C s
39 -15.473735 2 C s 101 -14.638432 4 C s
156 11.714309 6 C px 102 11.345782 4 C px
Vector 197 Occ=0.000000D+00 E= 1.487847D+00
MO Center= 5.0D-01, 1.2D+00, -1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 23.884187 4 C s 68 -18.206513 3 C s
39 15.673476 2 C s 126 -14.749506 5 C s
155 13.458653 6 C s 184 -12.782535 7 C s
156 -6.921217 6 C px 127 5.759222 5 C px
185 -5.363606 7 C px 40 4.750469 2 C px
Vector 198 Occ=0.000000D+00 E= 1.517700D+00
MO Center= -1.7D-01, 5.2D-01, 4.8D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.651542 5 C s 157 -7.726330 6 C py
213 -5.761802 8 N s 127 -5.050256 5 C px
73 -4.782225 3 C px 130 4.167101 5 C s
72 -3.891635 3 C s 41 3.564382 2 C py
186 3.524226 7 C py 332 -3.313350 13 H s
Vector 199 Occ=0.000000D+00 E= 1.544670D+00
MO Center= 8.6D-02, -8.9D-01, -1.1D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.899768 3 C s 97 -7.548606 4 C s
43 -6.349676 2 C s 185 5.890245 7 C px
41 -5.179837 2 C py 155 -4.955777 6 C s
126 4.512157 5 C s 101 4.349105 4 C s
73 -4.229085 3 C px 39 -4.149347 2 C s
Vector 200 Occ=0.000000D+00 E= 1.566574D+00
MO Center= 1.8D-01, -5.8D-01, -5.4D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -12.786332 8 N s 126 12.691020 5 C s
155 -11.835385 6 C s 157 -10.890171 6 C py
97 -9.321940 4 C s 127 -8.962343 5 C px
184 8.410311 7 C s 156 6.596796 6 C px
68 5.352548 3 C s 186 5.281259 7 C py
Vector 201 Occ=0.000000D+00 E= 1.612336D+00
MO Center= -2.8D-01, -1.3D-01, 6.0D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -5.223446 4 C s 43 5.009515 2 C s
184 4.925473 7 C s 97 -3.804571 4 C s
73 3.779295 3 C px 213 -3.562120 8 N s
156 3.226206 6 C px 41 -2.562782 2 C py
45 2.552400 2 C py 186 -2.517084 7 C py
Vector 202 Occ=0.000000D+00 E= 1.643161D+00
MO Center= 1.6D-01, -1.0D-02, 9.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.854186 3 C s 102 4.186934 4 C px
43 3.785727 2 C s 97 3.698313 4 C s
130 -3.636086 5 C s 132 -3.640345 5 C py
73 3.276493 3 C px 184 3.151633 7 C s
68 -3.008242 3 C s 155 -2.894571 6 C s
Vector 203 Occ=0.000000D+00 E= 1.652606D+00
MO Center= -4.0D-02, -5.8D-01, -2.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -6.409901 7 C s 97 6.366514 4 C s
126 -5.902426 5 C s 157 5.493924 6 C py
68 -4.720455 3 C s 39 4.248261 2 C s
213 3.850374 8 N s 127 3.767883 5 C px
69 -3.576820 3 C px 98 -3.283218 4 C px
Vector 204 Occ=0.000000D+00 E= 1.700211D+00
MO Center= 1.1D+00, -3.4D-01, -2.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.521469 6 C s 215 -5.289325 8 N py
213 -4.632413 8 N s 68 -4.424595 3 C s
157 -4.171559 6 C py 97 3.562671 4 C s
39 3.395395 2 C s 214 3.053243 8 N px
40 2.318901 2 C px 184 -2.231348 7 C s
Vector 205 Occ=0.000000D+00 E= 1.728443D+00
MO Center= 8.5D-01, -1.6D+00, -1.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.818136 7 C s 156 5.514315 6 C px
214 -4.435167 8 N px 155 -4.026796 6 C s
39 -3.721822 2 C s 242 3.647396 9 O s
271 -3.531541 10 O s 216 3.138332 8 N pz
185 2.653932 7 C px 215 -2.231257 8 N py
Vector 206 Occ=0.000000D+00 E= 1.753751D+00
MO Center= -1.1D+00, 2.2D-01, 8.9D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 4.345406 6 C py 215 4.083750 8 N py
184 -3.294682 7 C s 156 -2.813953 6 C px
213 2.702819 8 N s 72 2.064851 3 C s
101 1.607360 4 C s 127 1.612420 5 C px
126 -1.545163 5 C s 161 1.513403 6 C py
Vector 207 Occ=0.000000D+00 E= 1.758028D+00
MO Center= -1.4D-01, 3.2D-01, 1.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.603957 5 C s 157 -5.631677 6 C py
213 -4.604258 8 N s 97 -4.537376 4 C s
72 -4.145880 3 C s 127 -4.143415 5 C px
155 -3.785972 6 C s 184 3.401959 7 C s
156 2.792833 6 C px 132 2.603815 5 C py
Vector 208 Occ=0.000000D+00 E= 1.795680D+00
MO Center= 7.7D-01, -1.0D+00, -1.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 15.494432 8 N s 217 -9.532537 8 N s
157 4.418089 6 C py 209 -3.334812 8 N s
215 3.039469 8 N py 72 3.007461 3 C s
185 2.922916 7 C px 126 -2.905884 5 C s
102 2.861221 4 C px 151 -2.764306 6 C s
Vector 209 Occ=0.000000D+00 E= 1.866621D+00
MO Center= -8.2D-02, 1.5D+00, 5.5D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.127247 3 C s 98 5.608059 4 C px
97 -5.158048 4 C s 69 4.799446 3 C px
112 4.747777 4 C dxy 83 4.677794 3 C dxy
43 -3.708449 2 C s 101 3.705145 4 C s
156 -3.027845 6 C px 128 -2.973901 5 C py
Vector 210 Occ=0.000000D+00 E= 1.873271D+00
MO Center= -8.1D-03, 4.7D-01, -2.6D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.035637 8 N s 144 1.827457 5 C dyz
171 1.602807 6 C dxz 57 -1.541562 2 C dyz
209 -1.430606 8 N s 84 -1.378678 3 C dxz
217 -1.350985 8 N s 184 1.253686 7 C s
113 -1.190885 4 C dxz 43 1.173687 2 C s
Vector 211 Occ=0.000000D+00 E= 1.888137D+00
MO Center= -1.6D-01, 2.2D-01, 1.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.856871 7 C s 72 4.220211 3 C s
155 -3.711097 6 C s 56 -3.307541 2 C dyy
156 2.590808 6 C px 126 2.555040 5 C s
198 2.543042 7 C dxx 68 2.487433 3 C s
130 -2.482616 5 C s 132 -2.375899 5 C py
Vector 212 Occ=0.000000D+00 E= 1.911308D+00
MO Center= -3.4D-01, 3.9D-01, -6.4D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.982198 4 C s 68 -4.848810 3 C s
127 4.300146 5 C px 126 -4.185206 5 C s
155 3.811622 6 C s 157 3.498275 6 C py
39 3.322021 2 C s 213 -3.323705 8 N s
143 -3.163786 5 C dyy 69 -3.039155 3 C px
Vector 213 Occ=0.000000D+00 E= 1.919373D+00
MO Center= -8.7D-01, 3.4D-01, 1.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.671159 4 C s 68 -7.360362 3 C s
184 -6.437701 7 C s 127 6.364027 5 C px
126 -5.979801 5 C s 155 5.956087 6 C s
39 5.724913 2 C s 157 4.717013 6 C py
40 4.549746 2 C px 56 4.473215 2 C dyy
Vector 214 Occ=0.000000D+00 E= 1.942251D+00
MO Center= -3.8D-01, 4.4D-02, 1.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.040064 6 C s 198 1.797092 7 C dxx
128 1.759511 5 C py 56 -1.660288 2 C dyy
68 -1.636731 3 C s 69 -1.596521 3 C px
98 -1.601922 4 C px 199 1.489587 7 C dxy
142 -1.406810 5 C dxz 64 1.323592 3 C s
Vector 215 Occ=0.000000D+00 E= 1.975024D+00
MO Center= 5.7D-03, -6.1D-01, -7.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.251844 7 C s 97 -7.243552 4 C s
68 6.847229 3 C s 155 -6.853774 6 C s
156 6.593847 6 C px 40 -6.031654 2 C px
185 4.787006 7 C px 39 -4.604168 2 C s
127 -3.590607 5 C px 201 3.538249 7 C dyy
Vector 216 Occ=0.000000D+00 E= 2.032189D+00
MO Center= -6.8D-01, 3.9D-01, 9.4D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.161645 7 C s 39 -6.383624 2 C s
213 -6.064779 8 N s 156 5.285278 6 C px
101 5.092003 4 C s 43 -5.059627 2 C s
127 -4.688743 5 C px 155 -4.598912 6 C s
53 4.416892 2 C dxx 97 -3.908491 4 C s
Vector 217 Occ=0.000000D+00 E= 2.065215D+00
MO Center= 8.1D-01, -9.9D-01, -1.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.835526 3 C s 101 2.753133 4 C s
213 -2.610034 8 N s 157 -2.535551 6 C py
126 2.312435 5 C s 155 -2.314193 6 C s
43 -2.102016 2 C s 127 -2.004460 5 C px
130 -1.831095 5 C s 128 -1.802673 5 C py
Vector 218 Occ=0.000000D+00 E= 2.123545D+00
MO Center= -9.3D-02, 3.1D-01, -4.0D-03, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.609640 3 C s 213 6.350298 8 N s
102 5.549918 4 C px 199 5.340447 7 C dxy
170 4.970844 6 C dxy 130 -4.787159 5 C s
351 -4.642319 15 H s 85 -4.602834 3 C dyy
331 4.610018 13 H s 64 -4.555164 3 C s
Vector 219 Occ=0.000000D+00 E= 2.165373D+00
MO Center= 2.0D-01, -3.4D-01, -2.7D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
341 -6.786841 14 H s 112 6.725400 4 C dxy
331 6.439970 13 H s 83 6.308453 3 C dxy
10 -5.344526 1 O s 114 5.204897 4 C dyy
140 -4.955393 5 C dxx 85 -4.902933 3 C dyy
53 4.399868 2 C dxx 199 -4.338336 7 C dxy
Vector 220 Occ=0.000000D+00 E= 2.191642D+00
MO Center= 8.5D-01, -1.4D+00, -1.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.019685 8 N s 232 -3.315726 8 N dzz
72 -3.215492 3 C s 130 3.048199 5 C s
43 -2.863981 2 C s 230 -2.853808 8 N dyy
351 2.835656 15 H s 209 -2.734650 8 N s
73 -2.693072 3 C px 201 -2.611066 7 C dyy
Vector 221 Occ=0.000000D+00 E= 2.253211D+00
MO Center= -1.5D+00, 2.3D-01, 1.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.269617 3 C s 321 -5.888740 12 H s
130 -5.494355 5 C s 43 5.431502 2 C s
10 5.326192 1 O s 73 5.249658 3 C px
39 -4.635800 2 C s 102 4.574029 4 C px
101 -4.169400 4 C s 12 4.095233 1 O py
Vector 222 Occ=0.000000D+00 E= 2.268420D+00
MO Center= 1.3D+00, 4.0D-01, -1.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 10.777548 11 O s 72 -7.682856 3 C s
361 -7.131920 16 H s 68 5.861466 3 C s
302 5.223567 11 O py 130 5.172133 5 C s
132 4.862115 5 C py 39 -4.692331 2 C s
155 -4.646647 6 C s 184 4.625291 7 C s
Vector 223 Occ=0.000000D+00 E= 2.291921D+00
MO Center= 3.0D-01, -2.2D-01, -6.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 4.222940 5 C px 170 3.790215 6 C dxy
300 -3.734561 11 O s 155 3.548447 6 C s
199 2.861992 7 C dxy 72 2.620464 3 C s
101 2.309985 4 C s 301 2.173161 11 O px
97 2.126578 4 C s 157 2.098010 6 C py
Vector 224 Occ=0.000000D+00 E= 2.350129D+00
MO Center= -2.8D-01, 5.8D-01, 4.8D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.224577 1 O s 300 -9.152598 11 O s
97 5.626019 4 C s 140 5.376456 5 C dxx
127 5.318023 5 C px 155 5.254813 6 C s
184 -5.078470 7 C s 53 -4.847306 2 C dxx
68 -4.711851 3 C s 40 4.592374 2 C px
Vector 225 Occ=0.000000D+00 E= 2.398240D+00
MO Center= -5.8D-01, 4.6D-01, 1.4D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.847590 1 O s 101 -8.067718 4 C s
126 7.390407 5 C s 43 6.611119 2 C s
213 -5.513804 8 N s 72 -5.090666 3 C s
157 -4.769265 6 C py 53 -4.702064 2 C dxx
127 -4.266761 5 C px 140 -4.244510 5 C dxx
Vector 226 Occ=0.000000D+00 E= 2.427542D+00
MO Center= 1.5D+00, -1.4D+00, -5.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.046266 9 O s 217 5.449277 8 N s
213 -4.777722 8 N s 155 -4.489933 6 C s
214 -3.418450 8 N px 243 -3.395668 9 O px
39 -2.693021 2 C s 43 -2.558902 2 C s
245 2.566020 9 O pz 10 -2.280041 1 O s
Vector 227 Occ=0.000000D+00 E= 2.432139D+00
MO Center= -6.7D-01, -5.0D-01, 2.9D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.552399 10 O s 68 5.100034 3 C s
83 4.850367 3 C dxy 331 4.851218 13 H s
112 4.772033 4 C dxy 10 -4.740984 1 O s
341 -4.161415 14 H s 85 -3.957955 3 C dyy
54 3.473421 2 C dxy 97 -3.484783 4 C s
Vector 228 Occ=0.000000D+00 E= 2.456004D+00
MO Center= -3.3D-03, 3.2D-01, 8.9D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.692707 3 C s 39 -8.628454 2 C s
68 7.836333 3 C s 83 7.830297 3 C dxy
97 -7.569830 4 C s 112 7.546190 4 C dxy
130 -6.965406 5 C s 331 6.481494 13 H s
126 6.310931 5 C s 341 -5.855766 14 H s
Vector 229 Occ=0.000000D+00 E= 2.466673D+00
MO Center= 6.3D-01, 6.7D-01, -6.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.665657 11 O s 97 -5.205758 4 C s
127 -4.006857 5 C px 43 -3.973696 2 C s
68 3.890282 3 C s 101 3.861657 4 C s
141 3.756481 5 C dxy 361 -3.557388 16 H s
351 -3.413666 15 H s 93 3.324361 4 C s
Vector 230 Occ=0.000000D+00 E= 2.495209D+00
MO Center= 4.8D-01, -1.0D+00, -2.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.002793 4 C s 72 6.660648 3 C s
43 -6.323005 2 C s 271 4.928443 10 O s
130 -4.457377 5 C s 242 -3.935845 9 O s
45 -3.866294 2 C py 199 -3.603474 7 C dxy
132 -3.540526 5 C py 159 -3.339487 6 C s
Vector 231 Occ=0.000000D+00 E= 2.524482D+00
MO Center= -5.0D-01, 8.6D-01, 8.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.939137 3 C s 199 -1.432788 7 C dxy
130 -1.376535 5 C s 170 -1.299574 6 C dxy
351 1.245188 15 H s 39 -1.205019 2 C s
132 -1.091599 5 C py 101 0.917286 4 C s
184 0.905372 7 C s 242 0.892486 9 O s
Vector 232 Occ=0.000000D+00 E= 2.589967D+00
MO Center= 1.1D+00, -1.8D+00, -2.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.310587 8 N s 300 -3.867667 11 O s
155 3.319472 6 C s 157 3.131446 6 C py
127 3.021652 5 C px 126 -2.840023 5 C s
184 -2.724699 7 C s 169 -2.578180 6 C dxx
228 2.523872 8 N dxy 242 2.489440 9 O s
Vector 233 Occ=0.000000D+00 E= 2.659386D+00
MO Center= -2.3D+00, 9.6D-01, 3.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.813788 3 C s 68 -3.354283 3 C s
130 -3.245114 5 C s 39 -2.979284 2 C s
14 2.957690 1 O s 199 2.314653 7 C dxy
101 2.263111 4 C s 351 -2.098735 15 H s
126 -2.052951 5 C s 43 -2.000839 2 C s
Vector 234 Occ=0.000000D+00 E= 2.684818D+00
MO Center= 1.2D+00, 9.1D-01, -1.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.738562 5 C s 185 -2.822171 7 C px
128 -2.656485 5 C py 157 -2.647117 6 C py
156 -2.521005 6 C px 141 2.281041 5 C dxy
304 -2.264616 11 O s 131 2.083144 5 C px
97 1.946091 4 C s 41 1.907778 2 C py
Vector 235 Occ=0.000000D+00 E= 2.711492D+00
MO Center= -7.9D-01, 1.5D+00, 1.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.258491 3 C s 67 1.114911 3 C pz
184 1.080254 7 C s 97 -1.051327 4 C s
155 -0.993548 6 C s 63 -0.821336 3 C pz
96 0.778941 4 C pz 39 -0.757166 2 C s
38 -0.701154 2 C pz 351 0.645625 15 H s
Vector 236 Occ=0.000000D+00 E= 2.741578D+00
MO Center= -7.0D-01, 1.2D+00, 1.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.656990 5 C s 213 -1.406396 8 N s
157 -1.129399 6 C py 96 1.068650 4 C pz
185 -1.034740 7 C px 38 -0.859441 2 C pz
156 -0.856312 6 C px 39 -0.837149 2 C s
67 -0.822344 3 C pz 128 -0.810133 5 C py
Vector 237 Occ=0.000000D+00 E= 2.785148D+00
MO Center= 1.0D-01, 3.4D-01, -1.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.954645 8 N s 213 1.705882 8 N s
246 -1.573624 9 O s 72 1.526304 3 C s
125 1.379122 5 C pz 300 -1.176609 11 O s
130 -1.057135 5 C s 183 -1.024493 7 C pz
160 -1.013458 6 C px 121 -0.950917 5 C pz
Vector 238 Occ=0.000000D+00 E= 2.813703D+00
MO Center= -4.0D-01, 9.1D-01, 7.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.633649 3 C s 101 3.287397 4 C s
331 2.829782 13 H s 341 2.719005 14 H s
130 -2.693692 5 C s 132 -2.347496 5 C py
40 -2.172165 2 C px 300 -2.130927 11 O s
10 -1.812725 1 O s 68 1.790176 3 C s
Vector 239 Occ=0.000000D+00 E= 2.841103D+00
MO Center= -2.4D-01, 1.2D+00, 4.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.270140 5 C s 184 -3.222573 7 C s
40 3.191732 2 C px 341 -3.173394 14 H s
127 -3.082859 5 C px 331 -3.050649 13 H s
155 -2.840965 6 C s 39 2.708704 2 C s
128 -2.616516 5 C py 68 -2.313831 3 C s
Vector 240 Occ=0.000000D+00 E= 2.919415D+00
MO Center= -4.1D-01, 9.2D-01, 6.2D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.522048 4 C s 72 2.274351 3 C s
43 -1.823191 2 C s 126 -1.830299 5 C s
184 1.797180 7 C s 156 1.388485 6 C px
130 -1.239057 5 C s 132 -1.230456 5 C py
39 -1.179292 2 C s 45 -1.126066 2 C py
Vector 241 Occ=0.000000D+00 E= 2.938803D+00
MO Center= -8.0D-01, 1.6D-01, 1.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.357364 7 C s 186 5.638159 7 C py
155 -5.129372 6 C s 157 -4.570750 6 C py
97 4.517045 4 C s 351 4.436552 15 H s
68 -3.572995 3 C s 213 -3.473038 8 N s
331 -2.881473 13 H s 99 -2.810364 4 C py
Vector 242 Occ=0.000000D+00 E= 3.002161D+00
MO Center= -4.3D-01, 7.0D-01, 7.4D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.723488 8 N s 213 2.249885 8 N s
246 -2.246300 9 O s 275 -1.853636 10 O s
72 1.596385 3 C s 130 -1.388110 5 C s
39 1.152224 2 C s 184 -1.143463 7 C s
159 -1.072797 6 C s 300 -1.003539 11 O s
Vector 243 Occ=0.000000D+00 E= 3.015917D+00
MO Center= -4.0D-01, 8.4D-01, 6.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.947139 8 N s 125 0.842499 5 C pz
101 -0.791494 4 C s 86 -0.768101 3 C dyz
96 -0.754841 4 C pz 275 -0.671978 10 O s
67 0.647837 3 C pz 183 0.650718 7 C pz
202 0.644640 7 C dyz 46 -0.633748 2 C pz
Vector 244 Occ=0.000000D+00 E= 3.041107D+00
MO Center= -2.8D-01, 8.0D-01, 3.7D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.801681 5 C s 217 -1.448988 8 N s
72 1.412077 3 C s 213 -1.371639 8 N s
157 -1.222336 6 C py 155 -1.110353 6 C s
127 -1.080839 5 C px 101 1.069083 4 C s
246 1.020009 9 O s 154 -0.931503 6 C pz
Vector 245 Occ=0.000000D+00 E= 3.087950D+00
MO Center= -1.1D+00, 7.4D-01, 1.5D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.813507 1 O s 300 5.936683 11 O s
126 4.516432 5 C s 157 -3.709774 6 C py
14 -3.502454 1 O s 43 3.436775 2 C s
101 -3.448328 4 C s 127 -3.065707 5 C px
213 -2.980824 8 N s 155 -2.853680 6 C s
Vector 246 Occ=0.000000D+00 E= 3.143416D+00
MO Center= 7.1D-01, -1.4D+00, -1.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.555117 8 N s 242 6.896313 9 O s
246 -6.413199 9 O s 271 6.273527 10 O s
275 -5.624914 10 O s 161 3.460736 6 C py
155 2.906002 6 C s 160 -2.516370 6 C px
157 2.502892 6 C py 351 -2.243966 15 H s
Vector 247 Occ=0.000000D+00 E= 3.165359D+00
MO Center= 6.7D-01, -1.4D+00, -8.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -10.866552 10 O s 246 10.439375 9 O s
271 8.305407 10 O s 242 -8.216252 9 O s
218 -5.311626 8 N px 220 4.978431 8 N pz
97 -3.366417 4 C s 219 -3.306926 8 N py
72 2.309580 3 C s 184 2.207118 7 C s
Vector 248 Occ=0.000000D+00 E= 3.168239D+00
MO Center= -2.9D-01, 1.1D+00, 5.4D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.414445 11 O s 217 2.577788 8 N s
155 -2.544560 6 C s 97 -2.301511 4 C s
68 -1.932861 3 C s 72 1.908272 3 C s
127 -1.688604 5 C px 10 1.594843 1 O s
161 1.432559 6 C py 275 -1.422197 10 O s
Vector 249 Occ=0.000000D+00 E= 3.178342D+00
MO Center= 2.6D-01, 5.3D-01, 2.3D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.816712 7 C s 300 10.700432 11 O s
97 -10.488086 4 C s 68 9.707535 3 C s
155 -8.556218 6 C s 10 -6.117275 1 O s
127 -6.089961 5 C px 126 5.705434 5 C s
40 -4.376501 2 C px 156 4.110051 6 C px
Vector 250 Occ=0.000000D+00 E= 3.211359D+00
MO Center= -3.2D-02, 4.0D-01, -8.2D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 7.021634 9 O s 242 -5.333973 9 O s
10 5.098312 1 O s 275 -4.780594 10 O s
300 3.631817 11 O s 126 3.226286 5 C s
218 -3.175769 8 N px 220 2.725824 8 N pz
271 2.711945 10 O s 40 2.597615 2 C px
Vector 251 Occ=0.000000D+00 E= 3.215706D+00
MO Center= -7.8D-01, 7.1D-01, 1.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 2.769820 10 O s 101 -1.720227 4 C s
217 -1.532666 8 N s 126 -1.454337 5 C s
155 1.381294 6 C s 246 -1.375225 9 O s
271 -1.356147 10 O s 43 1.334158 2 C s
97 1.315111 4 C s 300 -1.300033 11 O s
Vector 252 Occ=0.000000D+00 E= 3.240454D+00
MO Center= -4.1D-01, 1.7D-01, 6.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.603847 3 C s 130 -5.287388 5 C s
102 4.545915 4 C px 132 -3.703114 5 C py
73 3.670608 3 C px 43 3.155034 2 C s
44 -2.761509 2 C px 155 -2.584269 6 C s
103 -2.551575 4 C py 68 2.467061 3 C s
Vector 253 Occ=0.000000D+00 E= 3.244042D+00
MO Center= -3.4D-01, 1.1D+00, 6.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -1.866765 7 C s 97 1.756586 4 C s
300 -1.630338 11 O s 155 1.236432 6 C s
127 1.027935 5 C px 49 -0.937376 2 C dxz
136 -0.911125 5 C dxz 109 -0.827124 4 C dyz
68 -0.782498 3 C s 115 0.773529 4 C dyz
Vector 254 Occ=0.000000D+00 E= 3.259895D+00
MO Center= -3.6D-02, 9.5D-01, 3.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.945077 3 C s 300 4.140569 11 O s
43 -3.896566 2 C s 101 3.833099 4 C s
155 -3.664720 6 C s 72 -3.530779 3 C s
103 3.215214 4 C py 40 -3.093601 2 C px
10 -3.008718 1 O s 97 -2.814341 4 C s
Vector 255 Occ=0.000000D+00 E= 3.270410D+00
MO Center= -1.9D-01, 6.5D-01, 2.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.992965 6 C s 97 -2.182695 4 C s
242 2.048617 9 O s 184 1.669042 7 C s
68 -1.245707 3 C s 128 1.173748 5 C py
72 1.151102 3 C s 246 -1.046614 9 O s
41 1.013412 2 C py 213 -0.996275 8 N s
Vector 256 Occ=0.000000D+00 E= 3.293151D+00
MO Center= -4.3D-01, 6.0D-01, 8.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.059764 4 C s 155 -4.865087 6 C s
101 -4.622154 4 C s 217 4.220077 8 N s
184 -4.023256 7 C s 43 3.293495 2 C s
275 -3.184224 10 O s 72 -3.004895 3 C s
68 2.727973 3 C s 271 2.732999 10 O s
Vector 257 Occ=0.000000D+00 E= 3.295913D+00
MO Center= -4.8D-01, 1.3D+00, 7.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -6.360593 7 C s 10 5.859108 1 O s
40 4.376400 2 C px 39 4.023702 2 C s
300 3.336561 11 O s 127 -2.745645 5 C px
331 -2.655693 13 H s 97 2.538807 4 C s
341 -2.497456 14 H s 126 2.403519 5 C s
Vector 258 Occ=0.000000D+00 E= 3.312170D+00
MO Center= -7.0D-01, 4.8D-01, 1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.179621 3 C s 97 -4.376409 4 C s
101 4.018611 4 C s 155 4.015749 6 C s
184 -3.623029 7 C s 126 3.576474 5 C s
99 3.533175 4 C py 132 -3.181220 5 C py
130 -3.136239 5 C s 300 2.565094 11 O s
Vector 259 Occ=0.000000D+00 E= 3.332132D+00
MO Center= -4.1D-01, 7.4D-01, 6.0D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 2.111340 10 O s 72 2.026651 3 C s
39 1.922562 2 C s 157 -1.929087 6 C py
10 1.756071 1 O s 127 -1.698600 5 C px
40 1.683343 2 C px 214 1.655601 8 N px
130 -1.631512 5 C s 216 -1.621542 8 N pz
Vector 260 Occ=0.000000D+00 E= 3.357604D+00
MO Center= -1.0D+00, 1.1D+00, 1.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -5.208877 7 C s 39 5.141505 2 C s
126 -4.958288 5 C s 10 4.302587 1 O s
72 -4.025366 3 C s 186 -3.987537 7 C py
155 3.892157 6 C s 157 3.319068 6 C py
351 -3.270512 15 H s 103 2.730324 4 C py
Vector 261 Occ=0.000000D+00 E= 3.378713D+00
MO Center= -1.7D-01, 7.3D-01, 4.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.308475 3 C s 101 8.073573 4 C s
130 -5.740304 5 C s 43 -5.321243 2 C s
132 -4.753771 5 C py 159 -4.089716 6 C s
45 -3.853305 2 C py 188 -3.126736 7 C s
160 -3.105177 6 C px 189 3.086932 7 C px
Vector 262 Occ=0.000000D+00 E= 3.394546D+00
MO Center= 1.5D-01, 2.5D-01, -1.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.551819 5 C s 72 -5.758569 3 C s
39 -4.537314 2 C s 130 4.259167 5 C s
68 3.857747 3 C s 132 3.785923 5 C py
217 -3.664278 8 N s 97 -3.549662 4 C s
101 -3.484056 4 C s 159 3.138693 6 C s
Vector 263 Occ=0.000000D+00 E= 3.426765D+00
MO Center= -6.6D-01, 6.6D-01, 8.5D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.463641 2 C s 127 6.144770 5 C px
155 5.454023 6 C s 68 -5.293714 3 C s
184 -4.579311 7 C s 97 4.517941 4 C s
157 4.291674 6 C py 300 -3.883925 11 O s
126 -3.689497 5 C s 156 -2.912545 6 C px
Vector 264 Occ=0.000000D+00 E= 3.452825D+00
MO Center= -1.4D-01, 1.1D+00, 4.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -1.695705 4 C s 68 1.676035 3 C s
39 -1.501817 2 C s 126 1.104598 5 C s
184 1.072496 7 C s 115 0.966416 4 C dyz
100 -0.852561 4 C pz 84 0.818034 3 C dxz
144 0.812695 5 C dyz 109 -0.806190 4 C dyz
Vector 265 Occ=0.000000D+00 E= 3.470875D+00
MO Center= -6.6D-01, 6.2D-01, 1.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -2.948117 7 C s 39 2.924556 2 C s
68 -2.729238 3 C s 271 2.704369 10 O s
155 2.651742 6 C s 97 2.501593 4 C s
217 2.417040 8 N s 126 -2.317951 5 C s
127 2.199785 5 C px 99 -1.587687 4 C py
Vector 266 Occ=0.000000D+00 E= 3.477724D+00
MO Center= -2.7D-01, 6.9D-01, 4.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.954264 2 C s 184 -2.410239 7 C s
101 2.079724 4 C s 10 -1.841529 1 O s
126 1.730377 5 C s 97 -1.717457 4 C s
72 1.571489 3 C s 43 -1.458669 2 C s
170 -1.453156 6 C dxy 217 -1.333518 8 N s
Vector 267 Occ=0.000000D+00 E= 3.485633D+00
MO Center= -2.2D-01, 6.5D-01, 2.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -13.806600 3 C s 39 12.556956 2 C s
97 12.459739 4 C s 126 -11.733381 5 C s
155 10.173469 6 C s 184 -8.889487 7 C s
40 5.669615 2 C px 70 5.628994 3 C py
99 -4.953081 4 C py 186 -4.664152 7 C py
Vector 268 Occ=0.000000D+00 E= 3.495079D+00
MO Center= -5.7D-01, 6.3D-01, 8.9D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.978527 2 C s 68 -4.391753 3 C s
184 -4.336512 7 C s 97 3.659559 4 C s
155 3.192245 6 C s 126 -2.884623 5 C s
40 2.237413 2 C px 70 1.979945 3 C py
186 -1.728978 7 C py 99 -1.521478 4 C py
Vector 269 Occ=0.000000D+00 E= 3.502786D+00
MO Center= -4.9D-01, 6.4D-01, 7.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.088056 2 C s 68 -13.651169 3 C s
126 -12.027670 5 C s 97 11.373988 4 C s
184 -11.203464 7 C s 155 10.962580 6 C s
186 -5.704046 7 C py 40 5.432932 2 C px
70 5.414434 3 C py 127 4.892829 5 C px
Vector 270 Occ=0.000000D+00 E= 3.565747D+00
MO Center= -2.2D-01, 7.8D-01, 4.1D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.121409 2 C s 68 -5.357302 3 C s
184 -3.164091 7 C s 40 2.979089 2 C px
70 2.986595 3 C py 72 2.659612 3 C s
128 2.329160 5 C py 93 -2.181144 4 C s
141 -2.092805 5 C dxy 186 -2.004671 7 C py
Vector 271 Occ=0.000000D+00 E= 3.599559D+00
MO Center= -3.1D-01, 6.3D-01, 6.4D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.495542 5 C s 97 -4.934812 4 C s
155 -4.413409 6 C s 68 2.637975 3 C s
157 -2.329935 6 C py 127 -2.102715 5 C px
184 2.022716 7 C s 186 2.032654 7 C py
99 1.856306 4 C py 198 -1.805205 7 C dxx
Vector 272 Occ=0.000000D+00 E= 3.616671D+00
MO Center= -4.2D-01, 1.0D+00, 8.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.658980 6 C s 126 4.631377 5 C s
184 4.488784 7 C s 97 -3.656662 4 C s
39 -3.494872 2 C s 68 3.018512 3 C s
127 -2.343252 5 C px 331 2.320849 13 H s
341 -2.305436 14 H s 99 2.217739 4 C py
Vector 273 Occ=0.000000D+00 E= 3.631773D+00
MO Center= -4.2D-01, 6.7D-01, 8.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 3.073850 6 C px 185 3.043312 7 C px
114 2.907227 4 C dyy 155 -2.858940 6 C s
85 -2.661404 3 C dyy 331 2.606772 13 H s
184 2.439072 7 C s 126 2.291990 5 C s
341 -2.291912 14 H s 169 -2.108665 6 C dxx
Vector 274 Occ=0.000000D+00 E= 3.641406D+00
MO Center= -3.2D-01, 1.3D+00, 5.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.410565 6 C s 184 -7.100962 7 C s
126 -7.051524 5 C s 97 6.519932 4 C s
99 -4.893489 4 C py 39 4.795226 2 C s
68 -4.541946 3 C s 127 4.452674 5 C px
40 4.161560 2 C px 70 4.093498 3 C py
Vector 275 Occ=0.000000D+00 E= 3.684313D+00
MO Center= -6.9D-01, 5.8D-01, 1.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.136960 5 C s 157 -5.212313 6 C py
127 -4.410058 5 C px 97 -3.564920 4 C s
155 -3.170987 6 C s 54 -2.920071 2 C dxy
300 2.741502 11 O s 217 -2.725985 8 N s
141 2.330822 5 C dxy 180 -2.239707 7 C s
Vector 276 Occ=0.000000D+00 E= 3.699249D+00
MO Center= -1.2D+00, 1.4D+00, 1.9D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.297569 6 C s 126 -1.906964 5 C s
127 1.698623 5 C px 97 1.309401 4 C s
54 1.163922 2 C dxy 300 -1.121013 11 O s
184 -0.967650 7 C s 326 0.917270 12 H pz
157 0.898348 6 C py 161 0.877235 6 C py
Vector 277 Occ=0.000000D+00 E= 3.745008D+00
MO Center= 3.7D-01, 1.1D+00, 2.0D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.171907 6 C s 184 -1.773212 7 C s
39 1.715812 2 C s 126 -1.489552 5 C s
68 -1.477656 3 C s 57 -1.322779 2 C dyz
144 1.297991 5 C dyz 97 1.232876 4 C s
72 -1.055037 3 C s 127 1.059271 5 C px
Vector 278 Occ=0.000000D+00 E= 3.753070D+00
MO Center= 2.4D-01, -1.0D-01, -4.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -3.167429 3 C s 102 -3.011461 4 C px
54 2.974549 2 C dxy 132 2.336211 5 C py
69 2.241345 3 C px 130 2.218846 5 C s
41 1.968054 2 C py 43 -1.939578 2 C s
111 -1.827807 4 C dxx 186 1.823587 7 C py
Vector 279 Occ=0.000000D+00 E= 3.828675D+00
MO Center= -2.6D-01, 4.9D-01, 3.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 18.607469 6 C s 126 -18.197273 5 C s
39 17.707946 2 C s 184 -17.352053 7 C s
97 15.171691 4 C s 68 -15.017159 3 C s
40 6.572557 2 C px 127 6.277659 5 C px
70 5.820078 3 C py 99 -5.822882 4 C py
Vector 280 Occ=0.000000D+00 E= 3.842834D+00
MO Center= -3.7D-01, 2.6D+00, 7.6D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.605281 6 C s 126 -1.569052 5 C s
39 1.431589 2 C s 68 -1.264164 3 C s
184 -1.261883 7 C s 97 1.016394 4 C s
275 -0.849449 10 O s 346 0.813495 14 H pz
336 0.780296 13 H pz 349 -0.678055 14 H pz
Vector 281 Occ=0.000000D+00 E= 3.858253D+00
MO Center= 7.4D-02, 3.6D-01, -6.2D-04, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -9.713400 6 C s 126 9.556364 5 C s
39 -8.227201 2 C s 68 7.580130 3 C s
184 7.389800 7 C s 97 -6.969963 4 C s
127 -5.193269 5 C px 112 -4.687942 4 C dxy
157 -4.588150 6 C py 72 4.562034 3 C s
Vector 282 Occ=0.000000D+00 E= 3.889387D+00
MO Center= -7.8D-01, 2.0D+00, 1.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.932588 2 C s 101 -0.896222 4 C s
336 0.790682 13 H pz 86 0.773721 3 C dyz
339 -0.740966 13 H pz 346 -0.643735 14 H pz
349 0.616653 14 H pz 112 -0.598013 4 C dxy
80 -0.586676 3 C dyz 73 0.562002 3 C px
Vector 283 Occ=0.000000D+00 E= 3.903243D+00
MO Center= -6.0D-01, 5.0D-02, 1.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.353969 4 C s 126 -2.235873 5 C s
83 2.182320 3 C dxy 72 2.064546 3 C s
112 2.042404 4 C dxy 43 -1.803402 2 C s
199 -1.567281 7 C dxy 39 1.517403 2 C s
155 1.392910 6 C s 300 -1.382403 11 O s
Vector 284 Occ=0.000000D+00 E= 3.912233D+00
MO Center= 3.2D-01, 9.7D-01, 6.3D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.423847 4 C s 43 -3.569721 2 C s
72 3.271805 3 C s 83 2.853978 3 C dxy
199 -2.291042 7 C dxy 112 2.198478 4 C dxy
45 -2.021141 2 C py 97 -2.016890 4 C s
130 -1.889384 5 C s 300 -1.783585 11 O s
Vector 285 Occ=0.000000D+00 E= 3.921927D+00
MO Center= -1.7D+00, 1.1D+00, 2.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.517556 3 C s 101 5.843728 4 C s
130 -5.220045 5 C s 132 -3.772357 5 C py
43 -3.589152 2 C s 159 -3.473987 6 C s
184 3.150452 7 C s 68 -2.767647 3 C s
10 -2.496365 1 O s 188 -2.409893 7 C s
Vector 286 Occ=0.000000D+00 E= 3.964463D+00
MO Center= -1.1D+00, 9.3D-01, 1.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.228359 3 C s 184 5.090875 7 C s
39 -4.531630 2 C s 64 -4.026665 3 C s
97 -3.895683 4 C s 155 -3.875980 6 C s
331 3.406647 13 H s 82 -2.799072 3 C dxx
70 -2.652029 3 C py 85 -2.591045 3 C dyy
Vector 287 Occ=0.000000D+00 E= 3.978234D+00
MO Center= -5.1D-01, 9.7D-01, 8.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.837042 7 C s 97 -3.937782 4 C s
341 -3.399280 14 H s 180 -3.136308 7 C s
351 2.875016 15 H s 112 2.749137 4 C dxy
93 2.648282 4 C s 114 2.562450 4 C dyy
201 -2.496326 7 C dyy 199 -2.361545 7 C dxy
Vector 288 Occ=0.000000D+00 E= 4.009480D+00
MO Center= -8.4D-02, 9.3D-01, 4.5D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -6.929033 6 C s 126 6.860768 5 C s
97 -3.331719 4 C s 83 3.110145 3 C dxy
72 2.962672 3 C s 68 2.895884 3 C s
331 2.582769 13 H s 157 -2.562275 6 C py
127 -2.240731 5 C px 53 2.157365 2 C dxx
Vector 289 Occ=0.000000D+00 E= 4.037799D+00
MO Center= -2.5D-01, 6.4D-01, 4.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.586754 4 C s 68 -6.137268 3 C s
126 -5.436599 5 C s 43 4.543091 2 C s
341 4.038338 14 H s 351 3.998453 15 H s
331 -3.730183 13 H s 114 -3.646520 4 C dyy
112 -3.557879 4 C dxy 101 -3.515196 4 C s
Vector 290 Occ=0.000000D+00 E= 4.070296D+00
MO Center= -1.2D+00, 6.2D-01, 1.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.625861 2 C s 101 -4.474465 4 C s
73 3.384619 3 C px 155 3.033934 6 C s
39 -2.432224 2 C s 45 2.189130 2 C py
102 2.182323 4 C px 130 -1.823326 5 C s
170 -1.726353 6 C dxy 184 1.682168 7 C s
Vector 291 Occ=0.000000D+00 E= 4.121103D+00
MO Center= -3.4D-01, 1.2D+00, 6.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -8.818253 3 C s 39 8.351829 2 C s
184 -3.584802 7 C s 35 -3.069130 2 C s
40 2.908934 2 C px 72 2.773259 3 C s
97 2.437414 4 C s 83 2.298362 3 C dxy
70 2.149900 3 C py 56 -2.130360 2 C dyy
Vector 292 Occ=0.000000D+00 E= 4.145829D+00
MO Center= 3.7D-01, 8.3D-01, -1.1D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.777228 3 C s 130 -4.010294 5 C s
102 3.549425 4 C px 132 -2.676867 5 C py
180 2.601651 7 C s 43 2.532937 2 C s
73 2.442033 3 C px 151 -2.351250 6 C s
169 -2.323086 6 C dxx 70 -2.293968 3 C py
Vector 293 Occ=0.000000D+00 E= 4.147080D+00
MO Center= 5.6D-01, 1.1D+00, -3.5D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.283071 3 C s 97 -8.147436 4 C s
101 -6.272326 4 C s 43 6.205280 2 C s
39 -5.543329 2 C s 184 4.449866 7 C s
64 -4.225226 3 C s 126 4.115897 5 C s
73 3.980491 3 C px 102 3.998157 4 C px
Vector 294 Occ=0.000000D+00 E= 4.192476D+00
MO Center= -2.7D-01, 5.4D-01, 6.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.883215 4 C s 43 6.133736 2 C s
101 -5.869570 4 C s 112 5.058167 4 C dxy
126 -4.665410 5 C s 341 -3.793366 14 H s
155 -3.768942 6 C s 184 3.698109 7 C s
83 3.605635 3 C dxy 73 3.583271 3 C px
Vector 295 Occ=0.000000D+00 E= 4.212257D+00
MO Center= -9.1D-01, 2.1D+00, 1.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 6.382516 4 C px 155 -6.312822 6 C s
69 5.820809 3 C px 97 -5.108787 4 C s
128 -4.809152 5 C py 68 4.337331 3 C s
10 -3.252429 1 O s 101 2.896436 4 C s
126 2.747057 5 C s 41 2.644036 2 C py
Vector 296 Occ=0.000000D+00 E= 4.229873D+00
MO Center= -6.6D-01, 1.2D+00, 9.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.613453 7 C s 41 4.936731 2 C py
69 3.798580 3 C px 98 3.376834 4 C px
39 -3.032843 2 C s 300 2.957554 11 O s
127 -2.676692 5 C px 186 2.387556 7 C py
185 -2.084282 7 C px 157 -1.978604 6 C py
Vector 297 Occ=0.000000D+00 E= 4.298117D+00
MO Center= 6.1D-02, -2.6D-01, -4.2D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.423245 2 C dyy 127 3.395815 5 C px
97 2.893919 4 C s 199 2.646296 7 C dxy
126 -2.294732 5 C s 156 -2.301650 6 C px
35 2.134815 2 C s 39 -2.115526 2 C s
198 -2.013834 7 C dxx 155 1.923163 6 C s
Vector 298 Occ=0.000000D+00 E= 4.381914D+00
MO Center= -6.0D-01, -5.5D-01, 8.7D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 8.033990 6 C px 185 7.699408 7 C px
128 6.882300 5 C py 41 -6.606837 2 C py
72 5.365390 3 C s 130 -4.353397 5 C s
155 -4.170715 6 C s 69 -4.103915 3 C px
98 -3.735237 4 C px 102 3.576348 4 C px
Vector 299 Occ=0.000000D+00 E= 4.491055D+00
MO Center= -2.0D-01, 5.8D-01, 3.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 -6.788013 5 C dyy 170 6.661179 6 C dxy
56 6.600686 2 C dyy 199 5.878292 7 C dxy
93 5.749495 4 C s 64 -5.718854 3 C s
126 5.690934 5 C s 169 5.636728 6 C dxx
111 5.373920 4 C dxx 39 -5.272321 2 C s
Vector 300 Occ=0.000000D+00 E= 4.547260D+00
MO Center= -3.7D-01, 3.9D-01, 5.6D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.191602 7 C s 199 4.543636 7 C dxy
331 4.557217 13 H s 351 -4.457580 15 H s
126 3.624351 5 C s 39 -3.579584 2 C s
170 3.228593 6 C dxy 97 -3.012446 4 C s
85 -2.877100 3 C dyy 83 2.817670 3 C dxy
Vector 301 Occ=0.000000D+00 E= 4.623031D+00
MO Center= 4.5D-01, -3.7D-01, -7.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.151031 4 C dxy 97 3.076993 4 C s
213 2.860499 8 N s 341 -2.291813 14 H s
180 2.054175 7 C s 169 -2.026319 6 C dxx
184 -1.995413 7 C s 143 1.966284 5 C dyy
198 1.796533 7 C dxx 172 -1.617703 6 C dyy
Vector 302 Occ=0.000000D+00 E= 4.698749D+00
MO Center= -6.0D-02, 4.2D-01, 4.9D-04, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.203509 4 C s 184 -3.317762 7 C s
127 3.256583 5 C px 341 -3.233667 14 H s
68 -3.149971 3 C s 112 2.893813 4 C dxy
331 2.801247 13 H s 114 2.661786 4 C dyy
155 2.635328 6 C s 40 2.552414 2 C px
Vector 303 Occ=0.000000D+00 E= 4.761297D+00
MO Center= 2.7D-01, -5.6D-01, -4.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.280182 5 C s 184 4.046792 7 C s
213 -4.048117 8 N s 157 -3.143272 6 C py
97 -2.723071 4 C s 39 -2.474017 2 C s
68 2.173293 3 C s 186 2.056053 7 C py
127 -2.005800 5 C px 155 -1.905758 6 C s
Vector 304 Occ=0.000000D+00 E= 4.795298D+00
MO Center= 8.9D-01, -1.7D+00, -1.5D-01, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.689819 7 C s 156 3.498651 6 C px
126 -2.539351 5 C s 128 2.184701 5 C py
39 -2.072674 2 C s 185 2.056801 7 C px
225 1.536947 8 N dyz 40 -1.507017 2 C px
231 -1.486374 8 N dyz 68 1.413025 3 C s
Vector 305 Occ=0.000000D+00 E= 4.827364D+00
MO Center= 7.4D-02, 3.5D-03, -1.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 3.053881 7 C dxy 43 2.939678 2 C s
170 2.758214 6 C dxy 102 2.629796 4 C px
72 2.470552 3 C s 351 -2.014335 15 H s
132 -1.854565 5 C py 73 1.744252 3 C px
39 1.712387 2 C s 41 -1.691670 2 C py
Vector 306 Occ=0.000000D+00 E= 4.879739D+00
MO Center= 4.2D-01, -4.7D-01, -6.7D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.312875 3 C s 126 1.216950 5 C s
155 -1.028893 6 C s 130 -0.999205 5 C s
102 0.954006 4 C px 299 0.875538 11 O pz
68 0.869757 3 C s 133 -0.786514 5 C pz
9 0.772259 1 O pz 132 -0.729826 5 C py
Vector 307 Occ=0.000000D+00 E= 4.912053D+00
MO Center= -2.0D+00, 2.3D-01, 2.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 1.381260 10 O s 9 1.370107 1 O pz
72 -1.345270 3 C s 246 -1.275248 9 O s
5 -1.087751 1 O pz 218 1.078176 8 N px
46 -1.013845 2 C pz 13 -0.996746 1 O pz
132 0.927949 5 C py 102 -0.887871 4 C px
Vector 308 Occ=0.000000D+00 E= 4.925582D+00
MO Center= 1.2D+00, -1.5D+00, -4.3D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 -1.489898 8 N px 43 1.412062 2 C s
275 -1.407732 10 O s 101 -1.390500 4 C s
126 1.024121 5 C s 102 0.980156 4 C px
246 0.964157 9 O s 219 -0.939110 8 N py
157 -0.932100 6 C py 132 -0.907821 5 C py
Vector 309 Occ=0.000000D+00 E= 4.928671D+00
MO Center= 1.0D+00, -1.9D+00, -5.6D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.881228 3 C s 217 3.472060 8 N s
130 -3.371981 5 C s 160 -2.328620 6 C px
246 -2.306681 9 O s 132 -2.229469 5 C py
161 2.220731 6 C py 159 -2.092877 6 C s
102 1.940660 4 C px 73 1.892368 3 C px
Vector 310 Occ=0.000000D+00 E= 4.950499D+00
MO Center= 1.6D+00, -1.1D+00, -4.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.963144 3 C s 130 -3.257777 5 C s
101 3.152488 4 C s 132 -2.495821 5 C py
159 -2.388410 6 C s 217 2.180277 8 N s
275 -2.081555 10 O s 43 -1.900805 2 C s
188 -1.675600 7 C s 45 -1.658514 2 C py
Vector 311 Occ=0.000000D+00 E= 4.985856D+00
MO Center= -9.6D-01, -2.1D-01, 1.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.186133 2 C s 101 -1.902769 4 C s
54 1.769956 2 C dxy 64 -1.485786 3 C s
190 -1.453268 7 C py 182 1.408359 7 C py
85 -1.310411 3 C dyy 73 1.296871 3 C px
97 -1.284147 4 C s 37 1.261387 2 C py
Vector 312 Occ=0.000000D+00 E= 5.011750D+00
MO Center= 8.5D-01, -1.4D+00, -1.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -3.616016 8 N s 170 3.416716 6 C dxy
213 2.677333 8 N s 72 2.426878 3 C s
157 2.426167 6 C py 246 2.082093 9 O s
199 2.018700 7 C dxy 43 1.968172 2 C s
351 -1.869610 15 H s 73 1.854171 3 C px
Vector 313 Occ=0.000000D+00 E= 5.025613D+00
MO Center= -3.3D-01, 1.8D+00, 6.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 3.082654 3 C dxy 112 2.918130 4 C dxy
184 -2.245837 7 C s 72 1.992567 3 C s
331 1.908312 13 H s 341 -1.853157 14 H s
114 1.823771 4 C dyy 85 -1.778317 3 C dyy
93 1.729923 4 C s 102 1.708303 4 C px
Vector 314 Occ=0.000000D+00 E= 5.150107D+00
MO Center= 3.4D-01, 2.1D-01, -7.2D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.559110 8 N s 170 -3.943157 6 C dxy
126 -3.481884 5 C s 184 -3.482760 7 C s
155 3.359352 6 C s 124 -3.108532 5 C py
141 3.003612 5 C dxy 199 -2.584851 7 C dxy
156 -2.460988 6 C px 97 2.343570 4 C s
Vector 315 Occ=0.000000D+00 E= 5.170295D+00
MO Center= -8.2D-02, -5.0D-01, 1.4D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.636540 8 N s 126 -3.387139 5 C s
217 -3.182850 8 N s 169 -3.162655 6 C dxx
184 -2.696796 7 C s 151 -2.593239 6 C s
155 2.542577 6 C s 54 -2.524401 2 C dxy
157 2.436323 6 C py 181 2.395804 7 C px
Vector 316 Occ=0.000000D+00 E= 5.341626D+00
MO Center= 1.1D+00, -1.8D+00, -2.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.801223 5 C s 213 -3.483050 8 N s
157 -3.446386 6 C py 228 3.168796 8 N dxy
155 -2.847943 6 C s 184 2.771813 7 C s
215 -2.667372 8 N py 151 2.004130 6 C s
156 1.962866 6 C px 172 1.800364 6 C dyy
Vector 317 Occ=0.000000D+00 E= 5.370492D+00
MO Center= 7.8D-01, -1.8D+00, -5.6D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.868519 7 C s 170 -2.406024 6 C dxy
169 2.328085 6 C dxx 180 -1.897096 7 C s
127 -1.850678 5 C px 230 -1.826250 8 N dyy
101 1.725392 4 C s 155 -1.699613 6 C s
227 1.699781 8 N dxx 97 -1.675491 4 C s
Vector 318 Occ=0.000000D+00 E= 5.584418D+00
MO Center= -2.0D+00, 8.5D-01, 2.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.467718 7 C s 40 -2.113666 2 C px
53 -1.931486 2 C dxx 83 -1.548207 3 C dxy
199 1.523903 7 C dxy 8 1.504413 1 O py
331 -1.263546 13 H s 39 -1.245862 2 C s
101 1.170057 4 C s 127 1.134281 5 C px
Vector 319 Occ=0.000000D+00 E= 5.657034D+00
MO Center= 1.1D+00, 8.3D-01, -1.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.982290 6 C s 184 -5.916150 7 C s
126 -4.331122 5 C s 157 3.844684 6 C py
127 3.743413 5 C px 97 3.482009 4 C s
39 3.151911 2 C s 186 -3.096446 7 C py
68 -2.964487 3 C s 170 -2.675032 6 C dxy
Vector 320 Occ=0.000000D+00 E= 6.021666D+00
MO Center= -7.5D-01, 6.7D-01, 1.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.194143 3 C s 101 3.589958 4 C s
130 -2.847743 5 C s 43 -2.637116 2 C s
155 -2.208188 6 C s 132 -2.046534 5 C py
213 -1.930010 8 N s 127 -1.894347 5 C px
45 -1.868977 2 C py 97 -1.791232 4 C s
Vector 321 Occ=0.000000D+00 E= 6.080474D+00
MO Center= 1.8D-01, -1.2D+00, -4.3D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 1.636545 8 N s 209 -1.427680 8 N s
72 1.414948 3 C s 83 1.359319 3 C dxy
53 1.139463 2 C dxx 112 1.121697 4 C dxy
199 -1.105529 7 C dxy 227 -1.095794 8 N dxx
56 -1.032678 2 C dyy 185 -1.026919 7 C px
Vector 322 Occ=0.000000D+00 E= 6.092759D+00
MO Center= 7.2D-01, 1.4D-01, -5.9D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.206312 4 C s 184 -3.725127 7 C s
68 -3.687831 3 C s 170 -3.369860 6 C dxy
112 3.351078 4 C dxy 143 3.300076 5 C dyy
155 3.249758 6 C s 83 3.068986 3 C dxy
39 2.773119 2 C s 199 -2.774264 7 C dxy
Vector 323 Occ=0.000000D+00 E= 6.263567D+00
MO Center= 1.1D+00, -2.1D+00, -2.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 1.698799 8 N px 212 -1.571263 8 N pz
258 1.328300 9 O dxz 246 -1.312158 9 O s
275 1.283601 10 O s 239 1.257454 9 O px
231 1.003680 8 N dyz 269 1.004912 10 O py
289 -0.982238 10 O dyz 241 -0.974856 9 O pz
Vector 324 Occ=0.000000D+00 E= 6.624932D+00
MO Center= 1.0D+00, -2.3D+00, -7.5D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -1.371602 7 C s 39 1.276040 2 C s
157 1.271987 6 C py 126 -1.248817 5 C s
213 1.133777 8 N s 186 -0.850102 7 C py
254 0.786248 9 O dyz 97 0.777325 4 C s
127 0.774828 5 C px 251 0.765007 9 O dxy
Vector 325 Occ=0.000000D+00 E= 6.664864D+00
MO Center= 1.3D+00, -2.1D+00, -2.9D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.533515 3 C s 130 -1.286389 5 C s
254 -1.159494 9 O dyz 156 1.146191 6 C px
126 -1.001321 5 C s 251 -0.880519 9 O dxy
102 0.864419 4 C px 132 -0.856760 5 C py
184 0.848970 7 C s 283 -0.793756 10 O dyz
Vector 326 Occ=0.000000D+00 E= 6.703304D+00
MO Center= 1.4D+00, -2.0D+00, -4.2D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.791516 8 N s 213 1.235219 8 N s
157 1.166733 6 C py 72 -1.111327 3 C s
156 -1.050197 6 C px 184 -0.979005 7 C s
253 -0.772235 9 O dyy 215 0.744954 8 N py
161 0.740736 6 C py 281 0.711424 10 O dxz
Vector 327 Occ=0.000000D+00 E= 6.709805D+00
MO Center= 9.6D-01, -2.3D+00, -2.0D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.083638 7 C s 39 -1.687710 2 C s
72 -1.173533 3 C s 280 1.095264 10 O dxy
214 -1.049175 8 N px 242 0.987628 9 O s
186 0.951951 7 C py 216 0.935620 8 N pz
126 -0.899636 5 C s 271 -0.869280 10 O s
Vector 328 Occ=0.000000D+00 E= 6.735666D+00
MO Center= -1.3D+00, 6.7D-01, 2.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.599911 1 O dyz 312 1.094003 11 O dyz
28 -0.969309 1 O dyz 318 -0.663264 11 O dyz
72 0.415441 3 C s 57 0.359434 2 C dyz
102 0.326725 4 C px 130 -0.322074 5 C s
217 0.303623 8 N s 132 -0.293625 5 C py
Vector 329 Occ=0.000000D+00 E= 6.756777D+00
MO Center= 5.2D-01, 7.1D-01, -4.9D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
312 1.582984 11 O dyz 22 -1.125741 1 O dyz
318 -0.985207 11 O dyz 72 0.765163 3 C s
28 0.698440 1 O dyz 130 -0.572641 5 C s
144 0.498012 5 C dyz 132 -0.474930 5 C py
102 0.463268 4 C px 57 -0.388865 2 C dyz
Vector 330 Occ=0.000000D+00 E= 6.801873D+00
MO Center= -2.0D+00, 7.2D-01, 2.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.708668 1 O dxz 26 -1.132691 1 O dxz
310 -0.897845 11 O dxz 55 -0.624634 2 C dxz
316 0.593652 11 O dxz 142 0.327953 5 C dxz
184 0.297026 7 C s 13 -0.267705 1 O pz
18 0.227876 1 O dxx 23 -0.228484 1 O dzz
Vector 331 Occ=0.000000D+00 E= 6.817937D+00
MO Center= 1.2D+00, -1.9D+00, -2.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.937872 2 C s 170 -0.895498 6 C dxy
283 -0.836419 10 O dyz 280 -0.812466 10 O dxy
184 -0.736174 7 C s 213 0.736274 8 N s
250 -0.632495 9 O dxx 289 0.629418 10 O dyz
199 -0.600889 7 C dxy 97 0.573747 4 C s
Vector 332 Occ=0.000000D+00 E= 6.824388D+00
MO Center= 1.2D+00, 4.3D-01, -1.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 1.636762 11 O dxz 316 -1.119050 11 O dxz
20 0.857252 1 O dxz 142 -0.770157 5 C dxz
26 -0.588838 1 O dxz 170 0.494302 6 C dxy
72 0.427273 3 C s 55 -0.390013 2 C dxz
155 0.371491 6 C s 173 -0.371380 6 C dyz
Vector 333 Occ=0.000000D+00 E= 6.860511D+00
MO Center= 1.1D+00, -2.3D+00, -1.7D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.226359 5 C s 156 -2.107162 6 C px
184 -1.802999 7 C s 128 -1.403725 5 C py
157 -1.398508 6 C py 72 1.089696 3 C s
185 -1.053129 7 C px 101 0.866272 4 C s
214 0.868878 8 N px 280 0.773981 10 O dxy
Vector 334 Occ=0.000000D+00 E= 6.904296D+00
MO Center= 1.2D+00, -2.2D+00, -2.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.042909 7 C s 156 1.691800 6 C px
126 -1.101363 5 C s 128 0.973530 5 C py
185 0.919834 7 C px 251 -0.893155 9 O dxy
281 -0.854271 10 O dxz 101 -0.769010 4 C s
157 0.770431 6 C py 254 0.715343 9 O dyz
Vector 335 Occ=0.000000D+00 E= 7.044986D+00
MO Center= 1.2D+00, -2.2D+00, -2.0D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.286922 8 N s 157 1.778600 6 C py
215 1.741904 8 N py 184 -1.132838 7 C s
251 -1.075276 9 O dxy 126 -1.017826 5 C s
257 1.000671 9 O dxy 156 -0.940682 6 C px
186 -0.915102 7 C py 39 0.863446 2 C s
Vector 336 Occ=0.000000D+00 E= 7.101705D+00
MO Center= -1.5D+00, 6.9D-01, 2.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.119896 1 O s 101 -2.549140 4 C s
72 -2.404561 3 C s 300 2.193385 11 O s
54 1.873995 2 C dxy 43 1.765823 2 C s
12 1.666972 1 O py 184 -1.648186 7 C s
130 1.423960 5 C s 321 -1.374120 12 H s
Vector 337 Occ=0.000000D+00 E= 7.155942D+00
MO Center= 6.4D-01, 6.8D-01, -7.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.243080 11 O s 155 -3.463473 6 C s
72 -2.878327 3 C s 184 2.820624 7 C s
10 -2.488164 1 O s 141 -2.178376 5 C dxy
302 1.959041 11 O py 130 1.917594 5 C s
132 1.918364 5 C py 98 1.802856 4 C px
Vector 338 Occ=0.000000D+00 E= 7.236314D+00
MO Center= 1.1D+00, -2.0D+00, -1.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.765517 9 O s 271 -3.696875 10 O s
214 -2.389615 8 N px 216 2.066846 8 N pz
300 -1.472380 11 O s 273 -1.387522 10 O py
126 -1.378469 5 C s 243 -1.243369 9 O px
97 1.233684 4 C s 215 -1.162875 8 N py
Vector 339 Occ=0.000000D+00 E= 7.244361D+00
MO Center= -1.2D+00, 3.1D-01, 2.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.594772 1 O s 300 3.548488 11 O s
72 -3.442974 3 C s 130 2.420035 5 C s
101 -2.342567 4 C s 40 2.317378 2 C px
213 -2.153933 8 N s 127 -1.956087 5 C px
35 -1.884113 2 C s 132 1.810800 5 C py
Vector 340 Occ=0.000000D+00 E= 7.259423D+00
MO Center= 3.1D-01, 3.8D-01, -7.8D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 -4.465925 11 O s 10 4.206308 1 O s
68 -3.890220 3 C s 155 3.883624 6 C s
97 3.791702 4 C s 184 -3.616169 7 C s
39 2.390699 2 C s 35 -2.221643 2 C s
126 -2.118431 5 C s 122 2.084802 5 C s
Vector 341 Occ=0.000000D+00 E= 7.283126D+00
MO Center= 1.3D+00, -1.4D+00, -1.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.453231 11 O s 127 -3.793069 5 C px
97 -3.558029 4 C s 126 3.336224 5 C s
157 -3.186504 6 C py 184 3.056262 7 C s
217 -2.980493 8 N s 271 -2.961220 10 O s
242 -2.561539 9 O s 215 -2.512159 8 N py
Vector 342 Occ=0.000000D+00 E= 7.357086D+00
MO Center= -1.5D+00, 7.0D-01, 2.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.083947 1 O px 127 -1.959336 5 C px
40 1.833425 2 C px 68 -1.709647 3 C s
53 -1.603536 2 C dxx 97 -1.605402 4 C s
301 -1.508374 11 O px 126 1.496406 5 C s
10 1.441993 1 O s 300 1.419997 11 O s
Vector 343 Occ=0.000000D+00 E= 7.375036D+00
MO Center= 6.7D-01, 6.0D-01, -9.2D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.114488 4 C s 68 -2.677594 3 C s
72 -2.553992 3 C s 43 -2.291283 2 C s
130 2.173858 5 C s 127 2.153247 5 C px
102 -2.121895 4 C px 301 2.014914 11 O px
73 -1.874189 3 C px 184 -1.879708 7 C s
Vector 344 Occ=0.000000D+00 E= 8.473355D+00
MO Center= -4.8D-01, 1.0D+00, 7.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.795204 3 C s 39 3.388128 2 C s
93 3.272255 4 C s 180 2.960303 7 C s
122 2.671129 5 C s 217 -2.479312 8 N s
35 2.425996 2 C s 126 2.390967 5 C s
97 2.364435 4 C s 155 2.363309 6 C s
Vector 345 Occ=0.000000D+00 E= 8.582212D+00
MO Center= -4.1D-01, 8.0D-01, 6.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.258041 2 C s 126 -4.171309 5 C s
35 3.427835 2 C s 122 -3.420501 5 C s
93 -3.316313 4 C s 180 3.192522 7 C s
140 1.838626 5 C dxx 139 1.816638 5 C dzz
52 -1.796533 2 C dzz 134 1.803885 5 C dxx
Vector 346 Occ=0.000000D+00 E= 8.588148D+00
MO Center= -3.3D-01, 5.6D-01, 5.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 3.992810 6 C s 155 3.919087 6 C s
64 -3.489390 3 C s 180 3.145874 7 C s
217 -2.846604 8 N s 68 -2.761810 3 C s
93 -2.355207 4 C s 184 1.988858 7 C s
168 -1.972802 6 C dzz 163 -1.947166 6 C dxx
Vector 347 Occ=0.000000D+00 E= 8.790780D+00
MO Center= -4.3D-01, 7.5D-01, 6.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.346481 5 C s 39 5.639998 2 C s
155 -4.431443 6 C s 68 -3.708139 3 C s
35 3.175235 2 C s 122 2.910246 5 C s
151 -2.294591 6 C s 53 -2.178856 2 C dxx
64 -2.181324 3 C s 97 -2.116502 4 C s
Vector 348 Occ=0.000000D+00 E= 8.807932D+00
MO Center= -4.1D-01, 8.5D-01, 6.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.710966 4 C s 184 5.416830 7 C s
68 -4.483114 3 C s 155 -3.999498 6 C s
180 3.154680 7 C s 93 3.099198 4 C s
43 2.701205 2 C s 64 -2.476750 3 C s
101 -2.362578 4 C s 151 -2.316737 6 C s
Vector 349 Occ=0.000000D+00 E= 8.931448D+00
MO Center= -4.5D-01, 6.9D-01, 7.1D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.751501 7 C s 39 7.569048 2 C s
155 7.574052 6 C s 126 -7.389258 5 C s
97 7.253118 4 C s 68 -7.083313 3 C s
180 -2.201290 7 C s 151 1.969922 6 C s
93 1.882570 4 C s 64 -1.847340 3 C s
Vector 350 Occ=0.000000D+00 E= 1.258502D+01
MO Center= 9.2D-01, -1.7D+00, -1.5D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 6.865589 8 N s 213 6.867251 8 N s
221 -3.219242 8 N dxx 224 -3.228522 8 N dyy
226 -3.234642 8 N dzz 227 -2.642117 8 N dxx
230 -2.615257 8 N dyy 232 -2.591193 8 N dzz
205 -1.849265 8 N s 217 -1.178212 8 N s
Vector 351 Occ=0.000000D+00 E= 1.759726D+01
MO Center= -1.5D+00, -3.1D-01, 2.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.953242 1 O s 10 5.317901 1 O s
267 -3.283053 10 O s 217 -3.122521 8 N s
238 -3.006720 9 O s 271 -2.914917 10 O s
242 -2.759021 9 O s 18 -2.599637 1 O dxx
21 -2.586869 1 O dyy 23 -2.597728 1 O dzz
Vector 352 Occ=0.000000D+00 E= 1.762289D+01
MO Center= -3.7D-01, -1.1D+00, -6.7D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.651775 8 N s 6 4.605372 1 O s
238 4.457726 9 O s 10 4.108588 1 O s
242 4.119953 9 O s 267 4.095466 10 O s
271 3.805871 10 O s 246 -3.314745 9 O s
275 -3.090278 10 O s 72 2.992127 3 C s
Vector 353 Occ=0.000000D+00 E= 1.765521D+01
MO Center= 2.2D+00, 6.6D-01, -2.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 7.331958 11 O s 300 7.215945 11 O s
126 3.963601 5 C s 155 -3.322030 6 C s
308 -3.247329 11 O dxx 313 -3.239986 11 O dzz
311 -3.221456 11 O dyy 97 -3.109672 4 C s
317 -2.792057 11 O dyy 319 -2.792409 11 O dzz
Vector 354 Occ=0.000000D+00 E= 1.781891D+01
MO Center= 1.2D+00, -2.2D+00, -2.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.446986 9 O s 275 -6.462215 10 O s
271 5.751858 10 O s 242 -5.716631 9 O s
238 -5.233560 9 O s 267 5.245281 10 O s
218 -3.242676 8 N px 220 2.965166 8 N pz
250 2.345787 9 O dxx 282 -2.352791 10 O dyy
Vector 355 Occ=0.000000D+00 E= 3.454461D+01
MO Center= -4.4D-01, 1.1D+00, 7.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.493387 4 C s 39 4.108928 2 C s
64 3.439398 3 C s 155 3.449266 6 C s
93 3.284301 4 C s 180 2.926559 7 C s
101 -2.882473 4 C s 43 2.738120 2 C s
217 -2.657840 8 N s 89 -2.494264 4 C s
Vector 356 Occ=0.000000D+00 E= 3.548914D+01
MO Center= -8.7D-01, 1.2D+00, 1.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.803661 3 C s 184 -5.614481 7 C s
97 -4.868425 4 C s 64 4.053484 3 C s
155 3.543943 6 C s 60 -3.358948 3 C s
43 -2.968464 2 C s 85 -2.799731 3 C dyy
180 -2.782586 7 C s 176 2.486908 7 C s
Vector 357 Occ=0.000000D+00 E= 3.564182D+01
MO Center= -7.2D-01, 1.2D+00, 1.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.951864 2 C s 97 -4.221983 4 C s
126 3.814546 5 C s 35 3.583200 2 C s
93 -3.401183 4 C s 31 -3.120037 2 C s
68 -3.017671 3 C s 53 -2.599592 2 C dxx
89 2.597883 4 C s 184 -2.313853 7 C s
Vector 358 Occ=0.000000D+00 E= 3.571553D+01
MO Center= 1.2D-01, 4.1D-01, -8.0D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.706439 5 C s 155 -5.292542 6 C s
180 -4.071591 7 C s 122 3.549089 5 C s
118 -3.097414 5 C s 93 2.730181 4 C s
176 2.598098 7 C s 140 -2.494462 5 C dxx
143 -2.502204 5 C dyy 145 -2.125888 5 C dzz
Vector 359 Occ=0.000000D+00 E= 3.587809D+01
MO Center= -2.8D-01, 2.4D-01, 3.9D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.934090 6 C s 39 4.686451 2 C s
151 -4.468574 6 C s 35 3.427600 2 C s
147 3.250823 6 C s 122 -3.042507 5 C s
217 2.712896 8 N s 172 2.564935 6 C dyy
31 -2.523584 2 C s 168 2.063347 6 C dzz
Vector 360 Occ=0.000000D+00 E= 3.632082D+01
MO Center= -3.1D-01, 5.2D-01, 4.9D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.837728 6 C s 126 4.546518 5 C s
184 4.532100 7 C s 39 -3.674529 2 C s
97 -3.364937 4 C s 180 3.317430 7 C s
151 -3.269846 6 C s 122 2.895631 5 C s
68 2.800078 3 C s 93 -2.804590 4 C s
Vector 361 Occ=0.000000D+00 E= 5.059819D+01
MO Center= 9.2D-01, -1.7D+00, -1.5D-01, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.816104 8 N s 209 5.558887 8 N s
205 -4.500834 8 N s 230 -2.739586 8 N dyy
227 -2.717835 8 N dxx 204 2.647682 8 N s
226 -2.652098 8 N dzz 232 -2.647387 8 N dzz
221 -2.629889 8 N dxx 224 -2.630800 8 N dyy
Vector 362 Occ=0.000000D+00 E= 6.692640D+01
MO Center= 8.2D-01, -2.0D+00, -1.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.049227 8 N s 271 4.802088 10 O s
242 4.683277 9 O s 275 -3.957553 10 O s
246 -3.904484 9 O s 267 3.612176 10 O s
238 3.508097 9 O s 263 -3.009984 10 O s
234 -2.922091 9 O s 72 2.865425 3 C s
Vector 363 Occ=0.000000D+00 E= 6.711157D+01
MO Center= -2.4D+00, 5.2D-01, 3.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.359350 1 O s 6 4.853281 1 O s
2 -4.024750 1 O s 14 -3.066035 1 O s
217 3.038947 8 N s 43 2.774909 2 C s
39 2.613036 2 C s 1 2.500759 1 O s
24 -2.402541 1 O dxx 27 -2.358555 1 O dyy
Vector 364 Occ=0.000000D+00 E= 6.736122D+01
MO Center= 2.0D+00, 7.3D-01, -2.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.430916 11 O s 296 4.983539 11 O s
126 4.527997 5 C s 292 -4.218218 11 O s
155 -3.917028 6 C s 97 -3.815233 4 C s
127 -3.215646 5 C px 68 3.116655 3 C s
184 3.022544 7 C s 304 -2.812882 11 O s
Vector 365 Occ=0.000000D+00 E= 6.768162D+01
MO Center= 1.1D+00, -2.2D+00, -1.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -7.373132 10 O s 246 7.209436 9 O s
271 6.012518 10 O s 242 -5.913636 9 O s
218 -3.696869 8 N px 267 3.665911 10 O s
238 -3.602475 9 O s 220 3.384440 8 N pz
263 -3.144164 10 O s 234 3.090870 9 O s
center of mass
--------------
x = 0.04150249 y = -0.09969763 z = -0.00858196
moments of inertia (a.u.)
------------------
1383.065656382105 457.577497891242 262.077621663525
457.577497891242 1617.030252394771 -54.005105590856
262.077621663525 -54.005105590856 2835.924777581792
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 -0.706273 -0.414819 -0.414819 0.123364
1 0 1 0 2.623177 1.528244 1.528244 -0.433311
1 0 0 1 0.174313 0.102779 0.102779 -0.031245
2 2 0 0 -43.711636 -428.488071 -428.488071 813.264506
2 1 1 0 2.355961 117.007169 117.007169 -231.658377
2 1 0 1 1.002903 68.863628 68.863628 -136.724353
2 0 2 0 -43.841292 -369.276098 -369.276098 694.710904
2 0 1 1 0.564440 -13.749767 -13.749767 28.063974
2 0 0 2 -48.760856 -45.274689 -45.274689 41.788523
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 369
number of shells: 151
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 18.0 434
C 0.70 49 15.0 434
N 0.65 49 16.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 764
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.989701 1.367766 0.822417 0.001487 0.000668 -0.000162
2 C -3.422759 1.483876 0.483442 0.001039 -0.000391 -0.000127
3 C -2.084680 3.758646 0.311669 -0.000661 -0.000279 0.000022
4 C 0.521804 3.739104 -0.033252 0.000583 0.000141 -0.000141
5 C 1.875497 1.474962 -0.247333 -0.001234 -0.001119 0.000195
6 C 0.491837 -0.790830 -0.076034 -0.000482 0.002142 0.000279
7 C -2.113482 -0.789707 0.311926 0.000159 -0.000279 -0.000020
8 N 1.734970 -3.277034 -0.289582 -0.000068 0.000564 -0.000052
9 O 3.609125 -3.436005 -1.674766 0.002229 0.000539 -0.002073
10 O 0.775791 -5.048392 0.911143 -0.001789 -0.001668 0.001986
11 O 4.431568 1.432488 -0.532057 -0.001624 0.000831 0.000219
12 H -6.674843 3.066935 0.916791 -0.000953 0.000029 0.000149
13 H -3.075400 5.558459 0.453185 0.000737 -0.001292 -0.000085
14 H 1.543665 5.524023 -0.140408 -0.000816 -0.001275 0.000046
15 H -3.104160 -2.579181 0.473031 0.000430 0.001448 -0.000226
16 H 5.065745 3.152530 -0.423166 0.000964 -0.000060 -0.000009
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 64.56 |
----------------------------------------
| WALL | 0.04 | 64.67 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -586.75590283 -1.0D-03 0.00301 0.00077 0.01242 0.03458 985.7
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.37154 -0.00056
2 Stretch 1 12 0.97079 0.00039
3 Stretch 2 3 1.39953 -0.00186
4 Stretch 2 7 1.39132 -0.00136
5 Stretch 3 4 1.39136 -0.00111
6 Stretch 3 13 1.08976 -0.00149
7 Stretch 4 5 1.40054 -0.00144
8 Stretch 4 14 1.08985 -0.00151
9 Stretch 5 6 1.40782 -0.00182
10 Stretch 5 11 1.36117 -0.00069
11 Stretch 6 7 1.39388 -0.00118
12 Stretch 6 8 1.47528 0.00068
13 Stretch 7 15 1.08573 -0.00149
14 Stretch 8 9 1.23611 0.00298
15 Stretch 8 10 1.24097 0.00301
16 Stretch 11 16 0.97181 0.00027
17 Bend 1 2 3 123.23759 -0.00005
18 Bend 1 2 7 117.57973 0.00003
19 Bend 2 1 12 109.57977 0.00085
20 Bend 2 3 4 120.24408 -0.00002
21 Bend 2 3 13 120.25547 0.00002
22 Bend 2 7 6 120.16666 0.00001
23 Bend 2 7 15 120.57299 -0.00017
24 Bend 3 2 7 119.18249 0.00002
25 Bend 3 4 5 121.60182 -0.00003
26 Bend 3 4 14 119.48840 -0.00002
27 Bend 4 3 13 119.50015 -0.00001
28 Bend 4 5 6 117.21734 0.00007
29 Bend 4 5 11 122.09633 -0.00010
30 Bend 5 4 14 118.90979 0.00005
31 Bend 5 6 7 121.57035 -0.00005
32 Bend 5 6 8 121.51175 0.00005
33 Bend 5 11 16 108.73112 0.00090
34 Bend 6 5 11 120.65672 0.00003
35 Bend 6 7 15 119.26017 0.00017
36 Bend 6 8 9 117.63759 -0.00028
37 Bend 6 8 10 116.87272 -0.00044
38 Bend 7 6 8 116.91752 0.00001
39 Bend 9 8 10 125.47733 0.00071
40 Torsion 1 2 3 4 -179.98952 -0.00001
41 Torsion 1 2 3 13 0.21028 -0.00000
42 Torsion 1 2 7 6 178.90275 0.00002
43 Torsion 1 2 7 15 -0.94065 0.00004
44 Torsion 2 3 4 5 0.74887 -0.00001
45 Torsion 2 3 4 14 -179.24230 0.00000
46 Torsion 2 7 6 5 1.45328 -0.00001
47 Torsion 2 7 6 8 -178.76720 0.00001
48 Torsion 3 2 1 12 -0.00166 -0.00001
49 Torsion 3 2 7 6 -1.25059 0.00002
50 Torsion 3 2 7 15 178.90601 0.00005
51 Torsion 3 4 5 6 -0.56378 0.00002
52 Torsion 3 4 5 11 -178.59535 0.00003
53 Torsion 4 3 2 7 0.17298 -0.00001
54 Torsion 4 5 6 7 -0.53444 -0.00001
55 Torsion 4 5 6 8 179.69616 -0.00003
56 Torsion 4 5 11 16 4.28085 0.00004
57 Torsion 5 4 3 13 -179.44942 -0.00002
58 Torsion 5 6 7 15 -178.70127 -0.00003
59 Torsion 5 6 8 9 -32.07605 -0.00009
60 Torsion 5 6 8 10 149.13216 -0.00007
61 Torsion 6 5 4 14 179.42744 0.00001
62 Torsion 6 5 11 16 -173.68424 0.00005
63 Torsion 7 2 1 12 179.83828 -0.00001
64 Torsion 7 2 3 13 -179.62722 -0.00000
65 Torsion 7 6 5 11 177.52707 -0.00002
66 Torsion 7 6 8 9 148.14429 -0.00011
67 Torsion 7 6 8 10 -30.64750 -0.00009
68 Torsion 8 6 5 11 -2.24233 -0.00004
69 Torsion 8 6 7 15 1.07825 -0.00002
70 Torsion 11 5 4 14 1.39587 0.00002
71 Torsion 13 3 4 14 0.55940 -0.00001
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 369
number of shells: 151
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 18.0 434
C 0.70 49 15.0 434
N 0.65 49 16.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 764
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.78248E-07
Largest S eigenvalue : 8.58154E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
6.78D-07 1.86D-06 6.26D-06 8.58D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Time after variat. SCF: 989.3
Time prior to 1st pass: 989.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250574
Stack Space remaining (MW): 62.26 62256852
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -586.7559120595 -1.18D+03 1.17D-04 4.30D-04 1018.5
d= 0,ls=0.0,diis 2 -586.7559542221 -4.22D-05 3.61D-05 7.09D-05 1046.9
d= 0,ls=0.0,diis 3 -586.7559349626 1.93D-05 3.24D-05 2.63D-04 1075.4
d= 0,ls=0.0,diis 4 -586.7559558919 -2.09D-05 1.37D-05 5.37D-05 1104.5
d= 0,ls=0.0,diis 5 -586.7559610842 -5.19D-06 3.87D-06 2.76D-06 1133.8
d= 0,ls=0.0,diis 6 -586.7559613104 -2.26D-07 1.35D-06 4.03D-07 1163.8
Total DFT energy = -586.755961310409
One electron energy = -1984.592810552479
Coulomb energy = 876.080767430410
Exchange-Corr. energy = -74.949558396345
Nuclear repulsion energy = 596.705640208005
Numeric. integr. density = 79.999991010603
Total iterative time = 174.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.881113D+01
MO Center= 2.3D+00, 7.6D-01, -2.8D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.553295 11 O s 292 0.461801 11 O s
300 0.047642 11 O s 126 0.029417 5 C s
155 -0.026131 6 C s
Vector 2 Occ=2.000000D+00 E=-1.880706D+01
MO Center= -3.2D+00, 7.2D-01, 4.4D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.553288 1 O s 2 0.461857 1 O s
10 0.043383 1 O s
Vector 3 Occ=2.000000D+00 E=-1.878247D+01
MO Center= 1.9D+00, -1.8D+00, -8.8D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.553238 9 O s 234 0.461891 9 O s
246 -0.054068 9 O s 242 0.047998 9 O s
217 0.036052 8 N s
Vector 4 Occ=2.000000D+00 E=-1.878170D+01
MO Center= 4.1D-01, -2.7D+00, 4.8D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.553241 10 O s 263 0.461889 10 O s
275 -0.053901 10 O s 271 0.047888 10 O s
217 0.035958 8 N s 72 0.027973 3 C s
Vector 5 Occ=2.000000D+00 E=-1.420964D+01
MO Center= 9.2D-01, -1.7D+00, -1.5D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.559855 8 N s 205 0.455964 8 N s
213 0.053873 8 N s 209 0.027312 8 N s
Vector 6 Occ=2.000000D+00 E=-9.984390D+00
MO Center= 9.9D-01, 7.8D-01, -1.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565883 5 C s 118 0.450591 5 C s
126 0.057591 5 C s 122 0.040687 5 C s
Vector 7 Occ=2.000000D+00 E=-9.974045D+00
MO Center= -1.8D+00, 7.9D-01, 2.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565874 2 C s 31 0.450630 2 C s
39 0.071328 2 C s 35 0.037041 2 C s
53 -0.025415 2 C dxx
Vector 8 Occ=2.000000D+00 E=-9.959790D+00
MO Center= 2.6D-01, -4.2D-01, -4.0D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565843 6 C s 147 0.450451 6 C s
155 0.061300 6 C s 151 0.037932 6 C s
217 -0.028892 8 N s 172 -0.025839 6 C dyy
Vector 9 Occ=2.000000D+00 E=-9.926043D+00
MO Center= -1.1D+00, 2.0D+00, 1.6D-01, r^2= 8.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.557632 3 C s 60 0.444216 3 C s
88 0.095542 4 C s 89 0.076208 4 C s
68 0.043733 3 C s 64 0.042954 3 C s
155 0.027579 6 C s
Vector 10 Occ=2.000000D+00 E=-9.924865D+00
MO Center= 2.4D-01, 2.0D+00, -1.2D-02, r^2= 8.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.557646 4 C s 89 0.444203 4 C s
59 -0.095634 3 C s 60 -0.076080 3 C s
97 0.046647 4 C s 93 0.040540 4 C s
184 0.031137 7 C s
Vector 11 Occ=2.000000D+00 E=-9.918527D+00
MO Center= -1.1D+00, -4.2D-01, 1.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565770 7 C s 176 0.450549 7 C s
180 0.046062 7 C s 101 -0.038876 4 C s
43 0.036230 2 C s 97 0.035478 4 C s
184 0.031937 7 C s
Vector 12 Occ=2.000000D+00 E=-1.128779D+00
MO Center= 1.0D+00, -2.0D+00, -1.8D-01, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.397823 8 N s 238 0.266003 9 O s
267 0.259669 10 O s 242 0.147338 9 O s
271 0.144624 10 O s 213 0.143350 8 N s
205 -0.139170 8 N s 204 -0.093456 8 N s
217 0.090434 8 N s 234 -0.090631 9 O s
Vector 13 Occ=2.000000D+00 E=-1.004511D+00
MO Center= 2.1D+00, 8.7D-01, -2.3D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.498922 11 O s 300 0.336323 11 O s
292 -0.168499 11 O s 126 0.158791 5 C s
122 0.144970 5 C s 155 -0.115657 6 C s
291 -0.110490 11 O s 127 -0.092794 5 C px
97 -0.088558 4 C s 360 0.085785 16 H s
Vector 14 Occ=2.000000D+00 E=-9.971827D-01
MO Center= -2.9D+00, 8.7D-01, 4.0D-01, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.504706 1 O s 10 0.331428 1 O s
2 -0.169969 1 O s 35 0.144942 2 C s
39 0.117093 2 C s 1 -0.111492 1 O s
320 0.087336 12 H s 184 -0.079189 7 C s
36 -0.072724 2 C px 68 -0.068020 3 C s
Vector 15 Occ=2.000000D+00 E=-9.655938D-01
MO Center= 1.1D+00, -2.0D+00, -1.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.355748 9 O s 267 -0.356555 10 O s
271 -0.234167 10 O s 242 0.231686 9 O s
210 0.145211 8 N px 212 -0.131192 8 N pz
234 -0.119555 9 O s 263 0.119975 10 O s
206 0.101686 8 N px 208 -0.091676 8 N pz
Vector 16 Occ=2.000000D+00 E=-8.150429D-01
MO Center= -2.2D-01, 4.4D-01, 3.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.265563 6 C s 180 0.207251 7 C s
93 0.177962 4 C s 122 0.178105 5 C s
64 0.175327 3 C s 35 0.157872 2 C s
296 -0.105414 11 O s 147 -0.095717 6 C s
6 -0.090187 1 O s 184 0.080382 7 C s
Vector 17 Occ=2.000000D+00 E=-7.429585D-01
MO Center= -4.0D-02, 3.2D-01, 6.9D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.257901 6 C s 64 0.246174 3 C s
93 0.223481 4 C s 211 -0.132310 8 N py
209 -0.129460 8 N s 267 0.122724 10 O s
35 0.121457 2 C s 238 0.116062 9 O s
217 0.114396 8 N s 271 0.097727 10 O s
Vector 18 Occ=2.000000D+00 E=-7.015795D-01
MO Center= -5.8D-01, 6.5D-01, 9.0D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.264831 2 C s 180 0.256418 7 C s
122 -0.241204 5 C s 93 -0.204855 4 C s
296 0.113743 11 O s 6 -0.110011 1 O s
184 0.101561 7 C s 176 -0.094717 7 C s
31 -0.091038 2 C s 43 -0.083654 2 C s
Vector 19 Occ=2.000000D+00 E=-6.470772D-01
MO Center= 9.5D-03, 2.2D-01, 1.8D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.263767 3 C s 122 -0.217136 5 C s
209 0.215541 8 N s 180 -0.155259 7 C s
267 -0.145244 10 O s 238 -0.141317 9 O s
153 -0.132802 6 C py 213 0.130724 8 N s
271 -0.127587 10 O s 211 0.126840 8 N py
Vector 20 Occ=2.000000D+00 E=-5.988393D-01
MO Center= 2.8D-01, 8.2D-01, -1.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.220564 4 C s 180 0.181243 7 C s
35 -0.175703 2 C s 122 -0.147442 5 C s
97 0.130023 4 C s 297 0.124990 11 O px
298 0.121464 11 O py 124 0.119680 5 C py
152 -0.107449 6 C px 361 0.100145 16 H s
Vector 21 Occ=2.000000D+00 E=-5.740259D-01
MO Center= -1.2D+00, 4.7D-01, 1.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.176439 8 N s 7 0.174656 1 O px
151 -0.137819 6 C s 8 -0.137033 1 O py
35 0.130187 2 C s 11 0.122392 1 O px
321 -0.122340 12 H s 93 0.121673 4 C s
3 0.119682 1 O px 64 -0.119048 3 C s
Vector 22 Occ=2.000000D+00 E=-5.270772D-01
MO Center= 5.7D-01, 5.5D-01, -6.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.211067 3 C s 297 -0.163136 11 O px
130 -0.159698 5 C s 102 0.153512 4 C px
123 0.152024 5 C px 184 0.136340 7 C s
298 -0.135362 11 O py 180 0.121823 7 C s
301 -0.117032 11 O px 132 -0.115663 5 C py
Vector 23 Occ=2.000000D+00 E=-5.084986D-01
MO Center= 1.7D-01, -6.2D-01, 3.5D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -0.202320 10 O s 267 -0.195605 10 O s
209 0.193646 8 N s 242 -0.169902 9 O s
238 -0.168711 9 O s 151 -0.152679 6 C s
297 -0.140452 11 O px 7 -0.138343 1 O px
101 -0.130302 4 C s 211 -0.120657 8 N py
Vector 24 Occ=2.000000D+00 E=-4.883809D-01
MO Center= 3.4D-01, -3.6D-01, -9.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.203763 4 C s 72 0.179745 3 C s
210 0.177539 8 N px 212 0.159706 8 N pz
43 -0.146507 2 C s 241 0.127290 9 O pz
124 -0.118384 5 C py 65 0.114805 3 C px
206 0.115290 8 N px 37 -0.110842 2 C py
Vector 25 Occ=2.000000D+00 E=-4.744711D-01
MO Center= 3.9D-01, -6.2D-01, -8.5D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.199076 8 N pz 72 0.184417 3 C s
211 0.155224 8 N py 239 0.141999 9 O px
130 -0.131335 5 C s 270 0.131582 10 O pz
208 0.130123 8 N pz 216 0.120183 8 N pz
242 0.120096 9 O s 238 0.118568 9 O s
Vector 26 Occ=2.000000D+00 E=-4.635709D-01
MO Center= -1.4D-01, -7.5D-01, 1.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 0.202841 10 O s 267 0.180632 10 O s
212 -0.159470 8 N pz 269 -0.135127 10 O py
211 0.131741 8 N py 242 -0.112386 9 O s
36 0.108996 2 C px 7 -0.107331 1 O px
268 -0.104382 10 O px 208 -0.103735 8 N pz
Vector 27 Occ=2.000000D+00 E=-4.523988D-01
MO Center= 5.0D-01, -7.6D-01, -1.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -0.203563 9 O s 210 0.200724 8 N px
238 -0.169190 9 O s 271 0.161822 10 O s
241 0.143148 9 O pz 269 -0.134369 10 O py
206 0.131038 8 N px 267 0.130891 10 O s
239 -0.126740 9 O px 65 -0.117740 3 C px
Vector 28 Occ=2.000000D+00 E=-4.186535D-01
MO Center= -2.3D-01, 1.1D+00, 5.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.206220 4 C py 341 0.188296 14 H s
91 0.144202 4 C py 182 0.141820 7 C py
340 0.142340 14 H s 351 -0.138661 15 H s
122 -0.118029 5 C s 64 -0.113986 3 C s
151 0.112312 6 C s 181 0.111135 7 C px
Vector 29 Occ=2.000000D+00 E=-4.033666D-01
MO Center= -5.0D-01, 5.4D-01, 5.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.176543 7 C px 152 0.164165 6 C px
177 -0.126478 7 C px 37 -0.123583 2 C py
331 0.119331 13 H s 7 -0.114630 1 O px
148 0.114845 6 C px 66 0.113442 3 C py
65 -0.097990 3 C px 122 0.090831 5 C s
Vector 30 Occ=2.000000D+00 E=-3.994924D-01
MO Center= -1.5D-01, 6.9D-01, 2.7D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
299 0.174180 11 O pz 125 0.172925 5 C pz
38 0.153561 2 C pz 9 0.145813 1 O pz
303 0.146161 11 O pz 13 0.123500 1 O pz
295 0.118391 11 O pz 96 0.114201 4 C pz
121 0.109926 5 C pz 67 0.108470 3 C pz
Vector 31 Occ=2.000000D+00 E=-3.875004D-01
MO Center= -7.7D-01, 4.0D-01, 1.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.188671 1 O py 10 -0.169773 1 O s
351 0.153478 15 H s 297 0.143473 11 O px
12 0.139698 1 O py 298 -0.136611 11 O py
6 -0.133808 1 O s 4 0.131679 1 O py
182 -0.127006 7 C py 186 -0.127408 7 C py
Vector 32 Occ=2.000000D+00 E=-3.712357D-01
MO Center= -6.0D-01, 7.7D-01, 9.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.239981 1 O pz 299 -0.227518 11 O pz
13 0.206342 1 O pz 303 -0.193878 11 O pz
38 0.172223 2 C pz 5 0.163473 1 O pz
295 -0.154928 11 O pz 125 -0.148351 5 C pz
34 0.111052 2 C pz 121 -0.096148 5 C pz
Vector 33 Occ=2.000000D+00 E=-3.463018D-01
MO Center= 5.1D-01, 9.4D-01, -4.8D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 0.231962 11 O py 101 -0.187632 4 C s
302 0.178133 11 O py 300 -0.175396 11 O s
72 -0.167447 3 C s 294 0.161397 11 O py
297 -0.156699 11 O px 94 -0.153752 4 C px
8 0.146832 1 O py 65 0.146157 3 C px
Vector 34 Occ=2.000000D+00 E=-3.379743D-01
MO Center= -1.4D+00, 8.5D-01, 2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.184949 1 O py 72 -0.178524 3 C s
37 -0.169242 2 C py 10 -0.158616 1 O s
66 0.155651 3 C py 41 -0.154743 2 C py
12 0.143678 1 O py 182 0.135508 7 C py
130 0.132278 5 C s 4 0.129472 1 O py
Vector 35 Occ=2.000000D+00 E=-2.983960D-01
MO Center= -3.6D-01, 6.4D-01, 5.9D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.242261 1 O pz 299 0.242271 11 O pz
13 0.214925 1 O pz 303 0.213809 11 O pz
5 0.165263 1 O pz 295 0.165143 11 O pz
154 -0.138394 6 C pz 183 -0.121752 7 C pz
96 -0.116925 4 C pz 67 -0.113842 3 C pz
Vector 36 Occ=2.000000D+00 E=-2.761001D-01
MO Center= 1.1D+00, -2.2D+00, -2.0D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.379971 3 C s 130 -0.300419 5 C s
241 0.247722 9 O pz 270 -0.248171 10 O pz
217 0.232982 8 N s 274 -0.218181 10 O pz
245 0.216401 9 O pz 159 -0.207095 6 C s
132 -0.204794 5 C py 239 0.192526 9 O px
Vector 37 Occ=2.000000D+00 E=-2.707788D-01
MO Center= -1.6D-01, 1.6D-01, 1.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.192111 3 C pz 96 0.188943 4 C pz
154 -0.182234 6 C pz 268 0.177774 10 O px
272 0.158234 10 O px 183 -0.151150 7 C pz
71 0.148686 3 C pz 100 0.147029 4 C pz
158 -0.142991 6 C pz 63 0.124273 3 C pz
Vector 38 Occ=2.000000D+00 E=-2.595234D-01
MO Center= 1.0D+00, -1.8D+00, -2.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.277113 9 O py 244 0.249033 9 O py
269 0.235022 10 O py 273 0.201752 10 O py
217 -0.197052 8 N s 236 0.193694 9 O py
265 0.166486 10 O py 153 0.120763 6 C py
268 -0.113701 10 O px 272 -0.112028 10 O px
Vector 39 Occ=2.000000D+00 E=-2.379981D-01
MO Center= 8.8D-01, -1.7D+00, -1.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.291446 9 O py 244 0.268030 9 O py
268 0.206644 10 O px 236 0.200279 9 O py
272 0.180475 10 O px 270 -0.161758 10 O pz
264 0.143548 10 O px 273 -0.140096 10 O py
274 -0.137252 10 O pz 269 -0.131918 10 O py
Vector 40 Occ=2.000000D+00 E=-2.101719D-01
MO Center= -4.5D-01, 7.0D-01, 6.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.205137 1 O pz 299 -0.195948 11 O pz
13 0.193213 1 O pz 38 -0.183944 2 C pz
303 -0.184731 11 O pz 125 0.181414 5 C pz
42 -0.166077 2 C pz 129 0.164379 5 C pz
5 0.140284 1 O pz 183 -0.135597 7 C pz
Vector 41 Occ=0.000000D+00 E=-1.206303D-01
MO Center= 6.2D-01, -1.2D+00, -1.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.325919 3 C s 216 -0.244534 8 N pz
212 -0.229299 8 N pz 130 -0.215078 5 C s
245 0.194593 9 O pz 274 0.188184 10 O pz
214 -0.186471 8 N px 241 0.183928 9 O pz
270 0.175864 10 O pz 210 -0.172702 8 N px
Vector 42 Occ=0.000000D+00 E=-6.408078D-02
MO Center= -7.4D-02, 5.4D-01, 1.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.437390 4 C pz 162 -0.340190 6 C pz
100 0.327343 4 C pz 191 0.317620 7 C pz
75 -0.298333 3 C pz 187 0.279593 7 C pz
96 0.237330 4 C pz 220 0.229471 8 N pz
217 -0.220143 8 N s 71 -0.212156 3 C pz
Vector 43 Occ=0.000000D+00 E=-4.139909D-02
MO Center= -1.9D-01, 1.3D+00, 2.1D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.622596 8 N s 343 -0.589175 14 H s
43 0.565197 2 C s 333 -0.553540 13 H s
130 0.404034 5 C s 161 0.392722 6 C py
74 0.380428 3 C py 101 -0.376144 4 C s
103 0.372670 4 C py 363 -0.373622 16 H s
Vector 44 Occ=0.000000D+00 E=-3.933102D-02
MO Center= -1.3D+00, 2.1D+00, 3.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.229053 2 C s 333 -1.078909 13 H s
343 -0.894280 14 H s 74 0.795870 3 C py
102 0.662473 4 C px 72 0.647564 3 C s
161 0.600888 6 C py 101 -0.568536 4 C s
323 -0.532854 12 H s 45 0.467618 2 C py
Vector 45 Occ=0.000000D+00 E=-3.466954D-02
MO Center= 1.4D-01, 2.3D+00, 9.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.695571 2 C s 101 -1.685239 4 C s
72 1.338435 3 C s 103 -1.174596 4 C py
343 1.107227 14 H s 130 -1.089053 5 C s
74 0.980572 3 C py 73 0.944296 3 C px
102 0.828904 4 C px 363 0.704546 16 H s
Vector 46 Occ=0.000000D+00 E=-9.253244D-03
MO Center= -3.4D-01, 2.7D+00, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.465164 4 C s 72 2.423665 3 C s
333 -1.747783 13 H s 343 -1.679772 14 H s
217 -1.051386 8 N s 43 -0.986196 2 C s
73 -0.894211 3 C px 323 0.844404 12 H s
102 0.826454 4 C px 363 0.783166 16 H s
Vector 47 Occ=0.000000D+00 E= 8.598959D-03
MO Center= -1.2D+00, -1.1D+00, 9.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 -3.646757 15 H s 43 3.352027 2 C s
190 -3.122769 7 C py 102 3.063161 4 C px
101 -2.910467 4 C s 161 2.786364 6 C py
217 2.431728 8 N s 132 -2.034988 5 C py
45 1.766497 2 C py 189 -1.721035 7 C px
Vector 48 Occ=0.000000D+00 E= 2.157994D-02
MO Center= -8.6D-01, 6.6D-01, 1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.885370 3 C s 130 -4.225779 5 C s
217 3.722926 8 N s 333 -3.572717 13 H s
102 3.246475 4 C px 74 2.799988 3 C py
353 2.454548 15 H s 159 -2.267588 6 C s
132 -2.253589 5 C py 161 1.906008 6 C py
Vector 49 Occ=0.000000D+00 E= 3.346522D-02
MO Center= -2.8D-01, 2.1D+00, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.910862 14 H s 103 -4.603214 4 C py
333 -3.945571 13 H s 72 3.427376 3 C s
101 -3.064463 4 C s 74 3.042497 3 C py
43 2.597253 2 C s 130 -2.003782 5 C s
363 -1.685760 16 H s 73 1.492259 3 C px
Vector 50 Occ=0.000000D+00 E= 3.843232D-02
MO Center= -5.5D-01, 1.6D+00, 3.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 1.310677 9 O s 72 1.140071 3 C s
162 -1.052379 6 C pz 220 0.938590 8 N pz
218 -0.900571 8 N px 275 -0.838569 10 O s
133 0.791841 5 C pz 343 0.733032 14 H s
43 0.726400 2 C s 75 0.696200 3 C pz
Vector 51 Occ=0.000000D+00 E= 5.544788D-02
MO Center= -1.9D-01, 9.8D-01, 1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.191233 3 C s 130 -2.831065 5 C s
159 -2.198972 6 C s 101 2.093926 4 C s
217 1.832129 8 N s 160 -1.764829 6 C px
132 -1.664208 5 C py 43 -1.633957 2 C s
104 -1.615988 4 C pz 188 -1.524429 7 C s
Vector 52 Occ=0.000000D+00 E= 5.800907D-02
MO Center= -2.5D-01, -3.8D-01, -1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.031600 3 C s 130 -6.411548 5 C s
159 -4.245491 6 C s 102 3.878231 4 C px
132 -3.866258 5 C py 161 3.596750 6 C py
44 -3.553246 2 C px 160 -3.209235 6 C px
73 3.167122 3 C px 333 2.866358 13 H s
Vector 53 Occ=0.000000D+00 E= 6.180771D-02
MO Center= -8.9D-01, 2.1D+00, 2.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.259900 5 C s 43 2.170919 2 C s
323 -2.032023 12 H s 73 -2.018514 3 C px
343 -1.962384 14 H s 159 1.936556 6 C s
188 1.931045 7 C s 45 1.827260 2 C py
102 1.820027 4 C px 333 -1.742839 13 H s
Vector 54 Occ=0.000000D+00 E= 6.908411D-02
MO Center= 6.6D-01, 1.1D+00, -5.9D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.788912 4 C s 43 -4.695947 2 C s
44 -3.942780 2 C px 74 -3.476519 3 C py
363 3.246755 16 H s 102 -3.164155 4 C px
353 -2.892456 15 H s 73 -2.706819 3 C px
190 -2.578919 7 C py 323 -2.492447 12 H s
Vector 55 Occ=0.000000D+00 E= 7.186743D-02
MO Center= -3.2D-01, 4.5D-01, 1.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.952722 3 C s 102 1.916394 4 C px
132 -1.687522 5 C py 130 -1.665085 5 C s
75 -1.188238 3 C pz 343 -0.950023 14 H s
161 0.882922 6 C py 159 -0.829466 6 C s
133 0.818831 5 C pz 101 0.794082 4 C s
Vector 56 Occ=0.000000D+00 E= 8.091107D-02
MO Center= -9.7D-01, 1.5D+00, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.008334 3 C s 102 9.082968 4 C px
130 -8.579436 5 C s 73 6.182955 3 C px
132 -6.203710 5 C py 43 5.822910 2 C s
343 -5.231793 14 H s 159 -3.810888 6 C s
323 2.212394 12 H s 161 2.004657 6 C py
Vector 57 Occ=0.000000D+00 E= 9.251646D-02
MO Center= -8.9D-01, 2.5D+00, 3.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 5.916054 13 H s 101 -5.322445 4 C s
161 -4.657879 6 C py 73 3.832398 3 C px
217 -3.787342 8 N s 74 -3.493627 3 C py
43 3.153248 2 C s 103 -2.850672 4 C py
343 2.296837 14 H s 130 -2.190146 5 C s
Vector 58 Occ=0.000000D+00 E= 9.456519D-02
MO Center= -2.2D-01, 6.0D-01, 3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.238128 2 C s 102 9.749210 4 C px
101 -9.472846 4 C s 72 8.569730 3 C s
73 8.572591 3 C px 130 -7.898907 5 C s
132 -4.851653 5 C py 343 -4.224015 14 H s
74 3.190975 3 C py 45 3.084213 2 C py
Vector 59 Occ=0.000000D+00 E= 9.768496D-02
MO Center= -6.5D-01, 7.4D-01, -1.9D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.688605 2 C pz 217 2.335356 8 N s
43 -2.164009 2 C s 133 -2.078923 5 C pz
162 1.792591 6 C pz 191 -1.771757 7 C pz
101 1.745151 4 C s 102 -1.724391 4 C px
72 -1.629008 3 C s 74 -1.532073 3 C py
Vector 60 Occ=0.000000D+00 E= 1.031638D-01
MO Center= 2.9D-01, 9.3D-01, -1.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.037533 4 C s 217 7.438821 8 N s
43 -6.260177 2 C s 131 6.255971 5 C px
72 6.161073 3 C s 74 -5.523123 3 C py
44 -5.165354 2 C px 159 -5.125413 6 C s
333 4.668029 13 H s 130 -4.295106 5 C s
Vector 61 Occ=0.000000D+00 E= 1.067459D-01
MO Center= -4.5D-01, 9.2D-03, 3.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.968267 3 C s 101 8.649043 4 C s
130 -7.352994 5 C s 132 -6.344968 5 C py
43 -4.962636 2 C s 45 -4.785902 2 C py
159 -4.639355 6 C s 74 -4.168112 3 C py
103 -4.086859 4 C py 333 3.938357 13 H s
Vector 62 Occ=0.000000D+00 E= 1.131181D-01
MO Center= -7.3D-02, 5.5D-01, -5.1D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.532378 3 C s 101 5.998705 4 C s
43 -4.986871 2 C s 130 -4.476775 5 C s
45 -4.417214 2 C py 133 -3.278751 5 C pz
132 -2.839052 5 C py 73 -2.487642 3 C px
103 -2.364499 4 C py 159 -2.238011 6 C s
Vector 63 Occ=0.000000D+00 E= 1.153264D-01
MO Center= -3.9D-01, 4.2D-01, 8.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.887182 2 C s 101 -3.307493 4 C s
162 2.997841 6 C pz 73 2.896936 3 C px
75 2.745353 3 C pz 102 2.476443 4 C px
104 -2.325866 4 C pz 46 -2.148412 2 C pz
130 -2.055304 5 C s 45 1.965914 2 C py
Vector 64 Occ=0.000000D+00 E= 1.207512D-01
MO Center= -1.1D+00, 6.0D-01, 1.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -20.779089 4 C s 43 19.482975 2 C s
72 -15.497852 3 C s 45 12.505096 2 C py
103 9.606197 4 C py 73 9.528445 3 C px
130 8.584659 5 C s 188 8.366716 7 C s
190 -7.350533 7 C py 343 -6.882352 14 H s
Vector 65 Occ=0.000000D+00 E= 1.228289D-01
MO Center= -8.6D-01, 3.7D-01, 5.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.992757 2 C s 101 -19.809862 4 C s
73 10.538018 3 C px 74 8.833447 3 C py
45 8.028747 2 C py 103 -7.400717 4 C py
353 -6.981841 15 H s 190 -6.792477 7 C py
217 6.659796 8 N s 343 5.940261 14 H s
Vector 66 Occ=0.000000D+00 E= 1.306986D-01
MO Center= 9.4D-02, 7.1D-01, -6.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.026239 3 C s 101 17.362517 4 C s
130 -12.767716 5 C s 132 -11.610760 5 C py
43 -11.109996 2 C s 159 -8.655116 6 C s
74 -7.037291 3 C py 102 6.404589 4 C px
188 -5.754175 7 C s 161 4.115933 6 C py
Vector 67 Occ=0.000000D+00 E= 1.426703D-01
MO Center= 2.0D-01, 8.0D-02, 1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.125710 3 C s 102 14.966456 4 C px
130 -12.814290 5 C s 132 -11.452508 5 C py
131 -7.999785 5 C px 343 -7.212455 14 H s
353 -5.229498 15 H s 190 -5.019388 7 C py
189 -4.968955 7 C px 159 -4.916864 6 C s
Vector 68 Occ=0.000000D+00 E= 1.460899D-01
MO Center= 1.4D-01, 3.3D-01, 5.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.898267 3 C s 101 9.142011 4 C s
132 -9.020335 5 C py 130 -8.216594 5 C s
162 -7.472943 6 C pz 159 -6.072369 6 C s
246 5.776599 9 O s 275 -5.716731 10 O s
43 -5.619539 2 C s 220 5.303904 8 N pz
Vector 69 Occ=0.000000D+00 E= 1.584453D-01
MO Center= -2.2D-01, 1.8D-01, 2.9D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.500289 3 C s 130 -15.819406 5 C s
132 -12.603228 5 C py 102 11.967287 4 C px
159 -8.887311 6 C s 75 -5.573183 3 C pz
46 5.529185 2 C pz 73 5.315628 3 C px
133 -5.337219 5 C pz 191 -5.241826 7 C pz
Vector 70 Occ=0.000000D+00 E= 1.651189D-01
MO Center= -4.1D-01, 5.2D-01, -1.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.995705 3 C s 130 -23.740640 5 C s
102 18.243390 4 C px 132 -16.610772 5 C py
159 -12.624960 6 C s 217 9.697957 8 N s
103 -7.374485 4 C py 101 6.767212 4 C s
188 -6.672445 7 C s 161 6.172294 6 C py
Vector 71 Occ=0.000000D+00 E= 1.681364D-01
MO Center= -4.8D-01, 4.3D-01, -4.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 34.553986 3 C s 130 -25.809230 5 C s
102 19.065388 4 C px 132 -17.372196 5 C py
73 13.963614 3 C px 159 -13.857803 6 C s
44 -9.646487 2 C px 160 -9.210146 6 C px
43 8.690800 2 C s 103 -8.541409 4 C py
Vector 72 Occ=0.000000D+00 E= 1.728526D-01
MO Center= -2.0D-02, -9.5D-02, 6.0D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.244384 2 C s 72 20.039328 3 C s
73 17.796317 3 C px 130 -16.186133 5 C s
101 -15.582134 4 C s 217 -15.441921 8 N s
102 13.195967 4 C px 103 -8.993513 4 C py
161 -8.068227 6 C py 45 7.124753 2 C py
Vector 73 Occ=0.000000D+00 E= 1.794809D-01
MO Center= -7.4D-01, 7.1D-01, 5.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.889391 3 C s 130 -22.914693 5 C s
101 22.097736 4 C s 132 -16.628923 5 C py
159 -14.498797 6 C s 43 -12.933195 2 C s
188 -11.205710 7 C s 102 10.480976 4 C px
44 -10.301741 2 C px 45 -9.426632 2 C py
Vector 74 Occ=0.000000D+00 E= 1.857900D-01
MO Center= -1.9D-01, 4.1D-01, -2.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.610929 4 C s 43 -20.523686 2 C s
73 -17.153056 3 C px 217 -14.341562 8 N s
130 13.076018 5 C s 102 -11.130495 4 C px
161 -10.713895 6 C py 72 -10.160408 3 C s
132 8.312827 5 C py 45 -7.313693 2 C py
Vector 75 Occ=0.000000D+00 E= 1.868273D-01
MO Center= 7.6D-02, 3.4D-01, -9.0D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 56.689768 4 C s 43 -47.591922 2 C s
45 -24.485350 2 C py 73 -21.607224 3 C px
72 20.503713 3 C s 74 -14.682705 3 C py
102 -13.292509 4 C px 131 11.519342 5 C px
159 -10.971620 6 C s 188 -10.764404 7 C s
Vector 76 Occ=0.000000D+00 E= 1.988073D-01
MO Center= 1.9D-01, -1.1D-01, -3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.330477 2 C s 101 -12.662175 4 C s
102 10.786449 4 C px 217 -10.330794 8 N s
73 9.853361 3 C px 72 8.267521 3 C s
130 -6.771984 5 C s 74 5.963584 3 C py
161 -5.620823 6 C py 275 3.367897 10 O s
Vector 77 Occ=0.000000D+00 E= 2.061926D-01
MO Center= 2.9D-02, -6.9D-01, 2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.506533 4 C s 43 -9.684166 2 C s
72 9.196338 3 C s 130 -6.642909 5 C s
74 -6.100562 3 C py 45 -5.402583 2 C py
159 -5.118003 6 C s 189 4.659544 7 C px
188 -4.109510 7 C s 333 3.984605 13 H s
Vector 78 Occ=0.000000D+00 E= 2.095191D-01
MO Center= 4.2D-01, 4.3D-01, 1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.931611 3 C s 130 -13.086591 5 C s
101 12.738676 4 C s 217 -12.350852 8 N s
132 -10.142632 5 C py 43 -8.155520 2 C s
103 -7.495128 4 C py 45 -6.745175 2 C py
159 -6.663218 6 C s 188 -6.019563 7 C s
Vector 79 Occ=0.000000D+00 E= 2.167374D-01
MO Center= -1.9D-02, 8.9D-01, 1.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 44.228233 3 C s 130 -32.508386 5 C s
102 26.508978 4 C px 43 19.602728 2 C s
132 -16.842534 5 C py 103 -15.723247 4 C py
73 15.277506 3 C px 74 13.704462 3 C py
159 -13.755174 6 C s 101 -11.022552 4 C s
Vector 80 Occ=0.000000D+00 E= 2.294759D-01
MO Center= -7.6D-01, 1.2D-01, 3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.533367 4 C s 43 -15.137196 2 C s
72 13.721125 3 C s 132 -11.107337 5 C py
189 8.554790 7 C px 73 -8.184482 3 C px
44 -6.759356 2 C px 45 -6.348282 2 C py
161 6.117269 6 C py 130 -6.064823 5 C s
Vector 81 Occ=0.000000D+00 E= 2.391005D-01
MO Center= -9.7D-01, 4.3D-01, -7.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 18.622968 4 C px 43 18.390882 2 C s
72 17.314840 3 C s 130 -15.401293 5 C s
73 15.318694 3 C px 101 -11.330017 4 C s
132 -11.377844 5 C py 45 5.979799 2 C py
343 -5.993725 14 H s 217 -4.807637 8 N s
Vector 82 Occ=0.000000D+00 E= 2.474658D-01
MO Center= -1.9D-01, -2.8D-01, -1.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 9.764726 6 C px 44 8.870752 2 C px
218 -8.783804 8 N px 246 7.712692 9 O s
189 -7.133557 7 C px 102 7.083389 4 C px
217 -6.105523 8 N s 275 -5.551542 10 O s
343 -5.243160 14 H s 333 4.986184 13 H s
Vector 83 Occ=0.000000D+00 E= 2.484500D-01
MO Center= -7.9D-01, 1.8D-01, 2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 39.432943 2 C s 72 39.330226 3 C s
102 30.325815 4 C px 101 -29.687068 4 C s
130 -29.463584 5 C s 73 28.643433 3 C px
132 -19.458536 5 C py 103 -15.956434 4 C py
74 14.336293 3 C py 190 -12.861276 7 C py
Vector 84 Occ=0.000000D+00 E= 2.542804D-01
MO Center= -2.5D-01, 8.0D-01, -4.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.238532 2 C s 101 -24.860972 4 C s
73 23.270928 3 C px 102 21.870833 4 C px
130 -18.069744 5 C s 72 16.711285 3 C s
45 10.105223 2 C py 132 -6.320233 5 C py
74 5.729482 3 C py 103 -5.668828 4 C py
Vector 85 Occ=0.000000D+00 E= 2.606416D-01
MO Center= -2.6D-01, 5.0D-01, -1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 56.582111 3 C s 130 -37.306758 5 C s
132 -29.970679 5 C py 101 28.927037 4 C s
102 22.510401 4 C px 159 -21.366911 6 C s
45 -14.193591 2 C py 188 -13.817111 7 C s
43 -11.242729 2 C s 160 -10.541171 6 C px
Vector 86 Occ=0.000000D+00 E= 2.707674D-01
MO Center= 1.0D+00, 4.9D-01, -3.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 6.341428 5 C pz 162 -5.222135 6 C pz
72 4.130330 3 C s 46 -3.955953 2 C pz
101 3.736938 4 C s 191 3.631106 7 C pz
104 -3.543231 4 C pz 132 -3.536556 5 C py
44 3.067072 2 C px 217 2.966679 8 N s
Vector 87 Occ=0.000000D+00 E= 2.764951D-01
MO Center= 1.1D+00, -7.4D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.487527 2 C s 101 -23.812661 4 C s
102 18.554774 4 C px 72 17.779845 3 C s
130 -17.075293 5 C s 73 16.564291 3 C px
217 11.757144 8 N s 74 9.981533 3 C py
103 -8.664694 4 C py 159 -7.462854 6 C s
Vector 88 Occ=0.000000D+00 E= 2.862892D-01
MO Center= 3.2D-01, -6.2D-01, 4.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -14.069434 4 C s 43 13.028256 2 C s
74 10.778163 3 C py 217 -7.187067 8 N s
219 -6.594188 8 N py 159 5.782984 6 C s
162 -5.565668 6 C pz 102 5.487476 4 C px
246 5.365328 9 O s 333 -4.999014 13 H s
Vector 89 Occ=0.000000D+00 E= 2.920241D-01
MO Center= 2.1D-01, 6.7D-01, -6.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 12.854853 4 C py 343 -9.011578 14 H s
102 7.839648 4 C px 161 6.683209 6 C py
43 5.422561 2 C s 44 5.349622 2 C px
132 -4.979724 5 C py 162 5.001939 6 C pz
97 4.576295 4 C s 188 4.576834 7 C s
Vector 90 Occ=0.000000D+00 E= 2.976260D-01
MO Center= -3.3D-01, -3.5D-01, -1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -12.729781 3 C s 45 12.442774 2 C py
101 -12.443990 4 C s 43 12.215204 2 C s
190 -10.500775 7 C py 103 9.214631 4 C py
130 7.456032 5 C s 73 6.646689 3 C px
74 -6.361269 3 C py 189 -6.313123 7 C px
Vector 91 Occ=0.000000D+00 E= 2.979536D-01
MO Center= -3.2D-01, 3.8D-01, 2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.243744 4 C s 72 22.702333 3 C s
43 -21.706260 2 C s 130 -15.724602 5 C s
45 -13.968280 2 C py 132 -13.515687 5 C py
159 -11.306244 6 C s 188 -10.390885 7 C s
44 -5.716982 2 C px 189 5.714743 7 C px
Vector 92 Occ=0.000000D+00 E= 3.063747D-01
MO Center= 5.3D-01, -5.8D-01, -3.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.737034 2 C s 101 -20.215998 4 C s
73 15.810440 3 C px 102 14.901232 4 C px
72 12.738147 3 C s 130 -9.995071 5 C s
45 9.599897 2 C py 190 -8.471848 7 C py
132 -7.780518 5 C py 103 -7.047898 4 C py
Vector 93 Occ=0.000000D+00 E= 3.145036D-01
MO Center= 3.3D-01, -4.1D-01, -1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.401431 3 C s 101 24.349397 4 C s
130 -23.967552 5 C s 132 -18.210988 5 C py
159 -16.604825 6 C s 160 -14.292101 6 C px
43 -12.903817 2 C s 74 -11.560814 3 C py
189 10.909710 7 C px 44 -10.045670 2 C px
Vector 94 Occ=0.000000D+00 E= 3.196711D-01
MO Center= -1.1D-01, -1.3D-01, 6.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.654189 2 C s 101 -10.165908 4 C s
73 10.065609 3 C px 130 -9.196393 5 C s
72 7.086278 3 C s 45 7.024053 2 C py
102 6.707986 4 C px 132 -6.460507 5 C py
131 6.425031 5 C px 14 -5.768385 1 O s
Vector 95 Occ=0.000000D+00 E= 3.267616D-01
MO Center= 6.6D-01, -6.6D-01, -1.9D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.887482 3 C s 132 -18.419719 5 C py
130 -16.762988 5 C s 102 12.615225 4 C px
159 -10.605457 6 C s 161 9.845173 6 C py
73 7.673494 3 C px 190 -6.223903 7 C py
131 5.923160 5 C px 188 -5.313275 7 C s
Vector 96 Occ=0.000000D+00 E= 3.289819D-01
MO Center= -6.7D-01, -2.7D-01, -1.8D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.840782 3 C s 130 -7.790214 5 C s
73 7.696034 3 C px 132 -7.389215 5 C py
14 -6.340367 1 O s 43 6.166077 2 C s
102 5.887888 4 C px 304 -5.335517 11 O s
44 -4.359109 2 C px 159 -4.044941 6 C s
Vector 97 Occ=0.000000D+00 E= 3.466204D-01
MO Center= 8.2D-01, -2.1D-01, -1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.916452 3 C s 102 19.152667 4 C px
130 -18.041178 5 C s 43 16.001408 2 C s
132 -13.875362 5 C py 73 10.836979 3 C px
101 -8.550269 4 C s 131 -8.404874 5 C px
304 8.353123 11 O s 189 -7.176111 7 C px
Vector 98 Occ=0.000000D+00 E= 3.471139D-01
MO Center= -2.9D-01, -7.1D-01, 4.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 44.207428 4 C s 72 36.039386 3 C s
43 -33.739816 2 C s 130 -21.699150 5 C s
45 -18.993012 2 C py 159 -17.352976 6 C s
132 -15.491206 5 C py 160 -12.835128 6 C px
188 -12.837657 7 C s 189 11.624062 7 C px
Vector 99 Occ=0.000000D+00 E= 3.526984D-01
MO Center= -8.0D-02, -5.7D-01, 2.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.487128 3 C s 130 -21.900969 5 C s
132 -17.940078 5 C py 102 13.970495 4 C px
101 13.661387 4 C s 159 -11.724732 6 C s
189 10.477122 7 C px 160 -9.175589 6 C px
44 -7.116041 2 C px 188 -6.913936 7 C s
Vector 100 Occ=0.000000D+00 E= 3.618255D-01
MO Center= 7.1D-01, -9.2D-01, -2.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.320073 3 C s 130 -16.386606 5 C s
102 13.319553 4 C px 132 -11.704646 5 C py
73 9.510821 3 C px 217 -9.250368 8 N s
159 -7.345220 6 C s 43 6.859718 2 C s
189 6.614002 7 C px 246 5.087501 9 O s
Vector 101 Occ=0.000000D+00 E= 3.839292D-01
MO Center= 8.7D-01, -9.4D-02, -6.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.900688 2 C s 101 -20.062673 4 C s
217 -17.307340 8 N s 72 16.278490 3 C s
102 16.090849 4 C px 73 15.888330 3 C px
130 -15.116756 5 C s 275 10.706091 10 O s
304 10.540977 11 O s 131 -9.047892 5 C px
Vector 102 Occ=0.000000D+00 E= 3.862029D-01
MO Center= -8.8D-01, -1.5D-02, 1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.306570 3 C s 130 -22.001698 5 C s
217 20.834010 8 N s 73 18.589106 3 C px
43 18.149992 2 C s 102 15.841627 4 C px
160 -15.369920 6 C px 44 -14.993302 2 C px
132 -14.400505 5 C py 189 13.579746 7 C px
Vector 103 Occ=0.000000D+00 E= 4.106982D-01
MO Center= -2.0D-01, 1.2D+00, 1.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.056104 3 C s 101 16.981412 4 C s
217 15.337682 8 N s 43 -11.977046 2 C s
130 -11.157722 5 C s 132 -10.038587 5 C py
275 -7.957905 10 O s 159 -7.893142 6 C s
45 -7.159841 2 C py 188 -6.403534 7 C s
Vector 104 Occ=0.000000D+00 E= 4.272777D-01
MO Center= -6.0D-02, 2.8D-01, -2.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 27.236167 8 N s 161 13.773571 6 C py
246 -11.160862 9 O s 160 -10.693983 6 C px
159 -6.577513 6 C s 275 -6.400976 10 O s
184 -6.088336 7 C s 155 -6.021603 6 C s
132 -5.793308 5 C py 130 -5.565227 5 C s
Vector 105 Occ=0.000000D+00 E= 4.332382D-01
MO Center= -8.7D-01, 1.0D+00, 1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.897226 3 C s 43 -9.412939 2 C s
101 8.847448 4 C s 130 -7.928866 5 C s
45 -7.868451 2 C py 44 7.343605 2 C px
103 -7.348235 4 C py 68 -7.259564 3 C s
73 -7.259709 3 C px 14 7.073323 1 O s
Vector 106 Occ=0.000000D+00 E= 4.403869D-01
MO Center= -3.0D-01, 1.1D+00, 8.2D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 9.150695 8 N s 246 -6.448776 9 O s
101 6.228779 4 C s 160 -6.062498 6 C px
161 5.319723 6 C py 218 4.574261 8 N px
190 -4.475185 7 C py 72 4.451462 3 C s
43 -3.855533 2 C s 184 -3.719416 7 C s
Vector 107 Occ=0.000000D+00 E= 4.455742D-01
MO Center= -3.6D-01, 8.8D-01, 1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.671221 4 C s 304 8.413190 11 O s
43 -7.491304 2 C s 72 7.354892 3 C s
74 -7.275627 3 C py 184 7.213789 7 C s
130 -6.978746 5 C s 246 6.811326 9 O s
97 -6.694332 4 C s 188 -6.352823 7 C s
Vector 108 Occ=0.000000D+00 E= 4.618921D-01
MO Center= 3.8D-01, 4.4D-01, -1.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.501042 4 C s 72 15.996303 3 C s
43 -14.138694 2 C s 132 -9.455917 5 C py
217 9.253675 8 N s 45 -8.538326 2 C py
130 -8.390604 5 C s 159 -6.984000 6 C s
73 -5.428400 3 C px 188 -5.173622 7 C s
Vector 109 Occ=0.000000D+00 E= 4.665773D-01
MO Center= 7.6D-01, -1.6D+00, -5.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 21.848120 9 O s 275 -21.588298 10 O s
218 -13.648188 8 N px 220 13.064076 8 N pz
72 12.286448 3 C s 132 -7.655327 5 C py
219 -7.114574 8 N py 162 -5.636561 6 C pz
102 5.451854 4 C px 184 -5.328764 7 C s
Vector 110 Occ=0.000000D+00 E= 4.706687D-01
MO Center= -5.4D-01, 1.4D+00, 5.9D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.872735 3 C s 160 -3.640163 6 C px
130 -3.311863 5 C s 217 3.314483 8 N s
189 3.266580 7 C px 246 -3.047018 9 O s
44 -2.844783 2 C px 218 2.641649 8 N px
162 2.536936 6 C pz 159 -2.431019 6 C s
Vector 111 Occ=0.000000D+00 E= 4.872756D-01
MO Center= -1.2D+00, 8.4D-01, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.812339 3 C s 130 -22.330244 5 C s
102 16.990432 4 C px 132 -16.175051 5 C py
73 10.984028 3 C px 159 -10.850535 6 C s
44 -6.821712 2 C px 14 -6.768062 1 O s
188 -6.194620 7 C s 101 6.036499 4 C s
Vector 112 Occ=0.000000D+00 E= 4.980616D-01
MO Center= -1.6D-01, 3.4D-01, -1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.817718 3 C s 101 15.000065 4 C s
130 -12.005843 5 C s 132 -10.490009 5 C py
43 -10.185225 2 C s 155 -9.504657 6 C s
159 -7.908647 6 C s 188 -6.387276 7 C s
45 -5.879393 2 C py 44 -5.328942 2 C px
Vector 113 Occ=0.000000D+00 E= 5.036504D-01
MO Center= -3.5D-01, 8.9D-01, 1.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.690123 3 C s 217 8.383561 8 N s
101 8.167604 4 C s 130 -6.925507 5 C s
132 -6.925357 5 C py 43 -6.285259 2 C s
159 -6.080907 6 C s 155 -5.824412 6 C s
275 -5.241312 10 O s 161 5.168787 6 C py
Vector 114 Occ=0.000000D+00 E= 5.125268D-01
MO Center= 1.3D-01, 1.3D+00, -9.2D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.512602 2 C s 101 -22.225666 4 C s
73 12.626249 3 C px 102 12.116209 4 C px
74 9.764868 3 C py 45 9.545224 2 C py
39 8.872712 2 C s 126 -8.285857 5 C s
72 7.721147 3 C s 130 -6.943343 5 C s
Vector 115 Occ=0.000000D+00 E= 5.178868D-01
MO Center= 9.6D-02, 6.4D-01, 2.1D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -22.114594 4 C s 43 21.340624 2 C s
73 10.390220 3 C px 45 8.996340 2 C py
102 8.175716 4 C px 74 7.883252 3 C py
155 6.344371 6 C s 126 -5.224162 5 C s
188 5.089714 7 C s 246 -4.173982 9 O s
Vector 116 Occ=0.000000D+00 E= 5.236589D-01
MO Center= -1.5D+00, 6.7D-01, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.409110 3 C s 130 -25.430257 5 C s
102 20.750799 4 C px 132 -16.665695 5 C py
73 16.462496 3 C px 43 15.404624 2 C s
159 -11.551276 6 C s 101 -9.398215 4 C s
103 -9.132628 4 C py 126 -7.561314 5 C s
Vector 117 Occ=0.000000D+00 E= 5.388362D-01
MO Center= -5.3D-01, 7.2D-01, 6.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.281696 3 C s 130 -24.504570 5 C s
102 16.981736 4 C px 73 15.182957 3 C px
132 -14.678012 5 C py 159 -12.285959 6 C s
43 11.981032 2 C s 126 8.410632 5 C s
103 -8.368026 4 C py 68 -7.131160 3 C s
Vector 118 Occ=0.000000D+00 E= 5.479043D-01
MO Center= -7.8D-01, 1.1D+00, 1.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 10.328350 4 C px 43 9.233476 2 C s
101 -6.629700 4 C s 132 -6.539037 5 C py
161 6.289066 6 C py 72 5.879313 3 C s
39 -5.789317 2 C s 130 -5.109568 5 C s
73 4.435699 3 C px 343 -4.387799 14 H s
Vector 119 Occ=0.000000D+00 E= 5.543050D-01
MO Center= -1.5D-01, 1.1D+00, -2.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 11.103664 4 C px 43 9.986084 2 C s
217 7.790223 8 N s 101 -7.451466 4 C s
132 -6.575614 5 C py 161 6.350912 6 C py
72 5.743622 3 C s 39 -5.600473 2 C s
130 -5.133503 5 C s 155 -5.134992 6 C s
Vector 120 Occ=0.000000D+00 E= 5.689578D-01
MO Center= -4.4D-01, 1.2D+00, 2.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.374941 8 N s 43 4.527137 2 C s
101 -3.925392 4 C s 155 -3.768975 6 C s
97 3.673966 4 C s 161 3.569756 6 C py
102 2.982113 4 C px 45 2.722181 2 C py
104 -2.607961 4 C pz 73 2.393377 3 C px
Vector 121 Occ=0.000000D+00 E= 5.815088D-01
MO Center= -2.8D-01, 4.5D-01, 2.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.794724 8 N s 68 8.349840 3 C s
39 -7.332433 2 C s 246 -5.372192 9 O s
161 5.254186 6 C py 74 3.880868 3 C py
101 -3.443383 4 C s 185 -2.700906 7 C px
160 -2.672265 6 C px 213 -2.432374 8 N s
Vector 122 Occ=0.000000D+00 E= 5.908704D-01
MO Center= -6.1D-02, 1.2D+00, 8.7D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.293644 4 C s 43 -15.406793 2 C s
74 -10.422587 3 C py 103 9.475050 4 C py
73 -8.298806 3 C px 97 7.445089 4 C s
132 -7.361301 5 C py 126 -7.248268 5 C s
68 -6.167942 3 C s 342 -6.181216 14 H s
Vector 123 Occ=0.000000D+00 E= 5.946371D-01
MO Center= -5.4D-01, 7.6D-01, 1.2D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.510548 2 C s 101 -10.942763 4 C s
73 9.770310 3 C px 45 7.531744 2 C py
68 -6.994503 3 C s 190 -7.007757 7 C py
184 5.485017 7 C s 189 -4.183525 7 C px
332 3.909671 13 H s 352 -3.780678 15 H s
Vector 124 Occ=0.000000D+00 E= 6.064936D-01
MO Center= -6.0D-01, 1.0D+00, 2.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.093677 2 C s 101 -22.416559 4 C s
73 13.589976 3 C px 97 12.873190 4 C s
45 11.901076 2 C py 102 10.569231 4 C px
184 8.625180 7 C s 68 -6.818176 3 C s
189 -6.757480 7 C px 39 -5.686977 2 C s
Vector 125 Occ=0.000000D+00 E= 6.173835D-01
MO Center= -4.5D-01, 1.1D+00, 4.5D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.982742 3 C s 102 13.717332 4 C px
43 12.291417 2 C s 130 -12.132763 5 C s
97 11.846092 4 C s 101 -9.073408 4 C s
74 8.943624 3 C py 132 -7.656932 5 C py
217 -6.672383 8 N s 73 6.019279 3 C px
Vector 126 Occ=0.000000D+00 E= 6.229057D-01
MO Center= -2.9D-01, 1.2D+00, -4.2D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 15.031315 5 C s 39 13.035452 2 C s
217 10.773134 8 N s 155 -10.197072 6 C s
72 8.339940 3 C s 43 8.035561 2 C s
68 -7.402462 3 C s 102 6.774675 4 C px
101 -6.452537 4 C s 130 -6.168141 5 C s
Vector 127 Occ=0.000000D+00 E= 6.264934D-01
MO Center= -8.1D-01, 5.6D-01, 8.7D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.687695 5 C s 72 5.369690 3 C s
275 -4.952955 10 O s 39 4.504889 2 C s
246 3.823610 9 O s 155 -3.772678 6 C s
218 -3.719220 8 N px 68 -3.566522 3 C s
220 3.404658 8 N pz 103 -3.164218 4 C py
Vector 128 Occ=0.000000D+00 E= 6.418609D-01
MO Center= -6.0D-01, 3.2D-01, -1.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.774817 6 C s 68 -6.167609 3 C s
184 4.629621 7 C s 213 -4.495721 8 N s
128 4.390467 5 C py 97 -4.044335 4 C s
39 -3.529473 2 C s 217 -3.476205 8 N s
41 3.269988 2 C py 185 -2.917296 7 C px
Vector 129 Occ=0.000000D+00 E= 6.421587D-01
MO Center= -3.1D-01, 7.0D-01, 1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.382890 2 C s 101 -10.153313 4 C s
39 9.335792 2 C s 45 8.518312 2 C py
103 7.054481 4 C py 126 6.809792 5 C s
190 -6.799865 7 C py 102 6.450009 4 C px
161 5.958568 6 C py 72 -5.922161 3 C s
Vector 130 Occ=0.000000D+00 E= 6.679392D-01
MO Center= -5.6D-01, 1.1D-01, 1.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.789640 8 N s 155 -7.063558 6 C s
72 6.267016 3 C s 39 5.326539 2 C s
132 -4.496007 5 C py 130 -4.365379 5 C s
161 4.156947 6 C py 102 4.041845 4 C px
275 -4.036973 10 O s 97 3.119671 4 C s
Vector 131 Occ=0.000000D+00 E= 6.858332D-01
MO Center= 1.0D+00, 3.5D-01, -1.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.514936 5 C s 101 7.804761 4 C s
97 -7.522586 4 C s 43 -6.408631 2 C s
213 5.090770 8 N s 184 -4.664903 7 C s
68 4.537070 3 C s 74 -3.689507 3 C py
217 -3.424188 8 N s 45 -3.115042 2 C py
Vector 132 Occ=0.000000D+00 E= 6.897267D-01
MO Center= 4.0D-01, 4.1D-01, 1.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.622464 3 C s 126 -12.071789 5 C s
43 11.147478 2 C s 68 -10.837048 3 C s
97 10.023309 4 C s 130 -9.378327 5 C s
102 8.707852 4 C px 101 -7.992335 4 C s
132 -7.779434 5 C py 39 7.601859 2 C s
Vector 133 Occ=0.000000D+00 E= 7.041545D-01
MO Center= -3.3D-01, 5.9D-01, 2.3D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -9.673855 7 C s 39 9.430456 2 C s
72 -8.718543 3 C s 101 -7.915821 4 C s
155 7.705962 6 C s 130 7.086133 5 C s
43 5.607213 2 C s 213 -5.475358 8 N s
132 5.416469 5 C py 97 4.903211 4 C s
Vector 134 Occ=0.000000D+00 E= 7.169814D-01
MO Center= -4.0D-01, -3.7D-01, -1.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.414146 6 C s 184 -11.076733 7 C s
39 8.953144 2 C s 213 6.534113 8 N s
101 6.224643 4 C s 217 -4.817926 8 N s
43 -4.518515 2 C s 73 -3.975203 3 C px
185 -3.912871 7 C px 68 -3.746891 3 C s
Vector 135 Occ=0.000000D+00 E= 7.328577D-01
MO Center= -5.7D-01, 5.9D-01, -7.8D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.103735 4 C s 43 -2.544675 2 C s
73 -1.686201 3 C px 246 1.402812 9 O s
39 1.369133 2 C s 45 -1.359666 2 C py
187 1.360511 7 C pz 275 -1.319261 10 O s
158 -1.302998 6 C pz 220 1.217761 8 N pz
Vector 136 Occ=0.000000D+00 E= 7.446032D-01
MO Center= -1.1D+00, 8.6D-01, 3.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.435427 4 C s 184 -7.376613 7 C s
43 -6.751788 2 C s 155 6.097942 6 C s
39 5.277028 2 C s 73 -3.535758 3 C px
45 -3.288158 2 C py 102 -3.127749 4 C px
74 -2.820460 3 C py 185 -2.830718 7 C px
Vector 137 Occ=0.000000D+00 E= 7.643484D-01
MO Center= 1.9D-02, 1.9D-01, 4.5D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.159567 7 C s 39 -6.391399 2 C s
213 5.271128 8 N s 155 -4.305564 6 C s
156 3.092451 6 C px 43 2.989896 2 C s
101 -2.975695 4 C s 128 2.704167 5 C py
74 2.571305 3 C py 14 2.520057 1 O s
Vector 138 Occ=0.000000D+00 E= 7.764270D-01
MO Center= -6.8D-01, 1.4D+00, 1.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.435351 2 C py 128 -9.011994 5 C py
69 8.481528 3 C px 184 7.417315 7 C s
98 7.088367 4 C px 68 -6.360285 3 C s
185 -6.376187 7 C px 70 6.082639 3 C py
43 -5.971920 2 C s 99 -5.934897 4 C py
Vector 139 Occ=0.000000D+00 E= 7.882544D-01
MO Center= 1.2D-01, 5.4D-01, -4.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.740628 7 C s 41 6.819813 2 C py
72 -5.648453 3 C s 126 5.674693 5 C s
157 -5.663588 6 C py 155 -4.810886 6 C s
132 4.163333 5 C py 39 -3.825120 2 C s
69 3.731586 3 C px 217 3.663041 8 N s
Vector 140 Occ=0.000000D+00 E= 8.029369D-01
MO Center= 2.6D-01, 3.0D-01, 2.1D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.991956 3 C s 130 -9.223797 5 C s
68 -7.134194 3 C s 102 6.968382 4 C px
132 -6.763246 5 C py 155 5.461973 6 C s
101 4.876814 4 C s 159 -4.644076 6 C s
217 -4.300698 8 N s 14 3.875132 1 O s
Vector 141 Occ=0.000000D+00 E= 8.079169D-01
MO Center= -2.2D-01, -1.7D-01, -9.2D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 8.120484 8 N s 126 -7.105573 5 C s
72 -6.085960 3 C s 184 -5.391383 7 C s
41 -4.893845 2 C py 157 4.901063 6 C py
130 4.443488 5 C s 68 4.163012 3 C s
39 4.009203 2 C s 102 -3.699457 4 C px
Vector 142 Occ=0.000000D+00 E= 8.239004D-01
MO Center= 5.5D-01, -7.0D-01, -3.0D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.330262 3 C s 102 7.103891 4 C px
132 -7.098969 5 C py 126 -6.502580 5 C s
217 -6.449953 8 N s 157 5.632286 6 C py
130 -4.694195 5 C s 155 4.691146 6 C s
213 4.634420 8 N s 128 4.577800 5 C py
Vector 143 Occ=0.000000D+00 E= 8.528002D-01
MO Center= -5.3D-02, 2.3D-01, -9.3D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.843097 7 C s 156 11.720008 6 C px
128 8.765078 5 C py 72 -7.796520 3 C s
97 -7.520392 4 C s 185 6.468636 7 C px
213 -5.925823 8 N s 132 5.144367 5 C py
101 -4.800252 4 C s 40 -4.608767 2 C px
Vector 144 Occ=0.000000D+00 E= 8.711841D-01
MO Center= -1.5D-01, 4.8D-01, -1.4D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.307002 3 C s 130 -11.051960 5 C s
132 -8.545660 5 C py 102 6.196388 4 C px
159 -6.173365 6 C s 157 -4.772418 6 C py
73 4.637372 3 C px 127 -4.621882 5 C px
160 -4.624444 6 C px 126 4.314601 5 C s
Vector 145 Occ=0.000000D+00 E= 8.771044D-01
MO Center= 3.4D-02, -5.1D-01, 1.6D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.292193 8 N s 275 -5.753758 10 O s
189 -5.612638 7 C px 184 -5.445294 7 C s
73 -4.658505 3 C px 43 -4.462094 2 C s
44 4.213988 2 C px 101 3.856582 4 C s
155 3.857865 6 C s 160 3.834976 6 C px
Vector 146 Occ=0.000000D+00 E= 9.049273D-01
MO Center= -1.4D-01, 3.5D-01, 1.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.454555 7 C s 43 8.010809 2 C s
156 7.599206 6 C px 97 -7.205106 4 C s
304 7.154181 11 O s 101 -6.441372 4 C s
102 6.444698 4 C px 73 6.391735 3 C px
130 -6.344706 5 C s 72 5.874250 3 C s
Vector 147 Occ=0.000000D+00 E= 9.135159D-01
MO Center= -2.1D-01, 5.3D-01, 2.5D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.070220 3 C s 101 15.454734 4 C s
130 -12.044795 5 C s 43 -11.551450 2 C s
132 -8.815904 5 C py 159 -8.168078 6 C s
40 7.900303 2 C px 14 7.348196 1 O s
45 -6.936118 2 C py 188 -6.337922 7 C s
Vector 148 Occ=0.000000D+00 E= 9.284315D-01
MO Center= 1.2D-01, -1.7D-02, 1.2D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.715731 3 C s 155 -7.051561 6 C s
128 -6.039191 5 C py 97 5.528774 4 C s
130 -5.544401 5 C s 132 -5.044963 5 C py
68 -4.990889 3 C s 102 4.369841 4 C px
41 3.390927 2 C py 214 -3.269164 8 N px
Vector 149 Occ=0.000000D+00 E= 9.397345D-01
MO Center= -7.9D-01, 7.5D-01, 8.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.964901 2 C s 101 -9.736610 4 C s
45 5.628029 2 C py 73 5.416756 3 C px
184 4.989306 7 C s 213 4.881842 8 N s
14 -4.346148 1 O s 40 -3.854801 2 C px
157 3.491933 6 C py 102 3.151530 4 C px
Vector 150 Occ=0.000000D+00 E= 9.686512D-01
MO Center= -1.2D-01, 6.5D-01, 1.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 5.852400 6 C py 213 5.435114 8 N s
68 4.853535 3 C s 43 4.165214 2 C s
101 -4.173453 4 C s 97 -4.055234 4 C s
304 -3.272126 11 O s 70 -3.221685 3 C py
128 2.984573 5 C py 14 -2.640220 1 O s
Vector 151 Occ=0.000000D+00 E= 9.978183D-01
MO Center= -1.6D-01, 9.1D-02, -7.4D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.519274 3 C s 126 7.330947 5 C s
130 -6.344704 5 C s 157 -6.112807 6 C py
97 -5.560066 4 C s 155 -5.492844 6 C s
68 5.457573 3 C s 101 4.763511 4 C s
132 -4.264527 5 C py 39 -3.809903 2 C s
Vector 152 Occ=0.000000D+00 E= 1.015800D+00
MO Center= 8.4D-01, 3.4D-02, -3.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.161800 6 C s 157 6.958982 6 C py
128 6.656200 5 C py 304 -5.457958 11 O s
126 -5.258077 5 C s 101 5.215458 4 C s
131 4.974730 5 C px 97 -4.669356 4 C s
43 -4.070005 2 C s 214 -3.926994 8 N px
Vector 153 Occ=0.000000D+00 E= 1.020705D+00
MO Center= -4.0D-01, -4.1D-01, 8.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -6.605479 6 C px 72 6.118146 3 C s
126 5.697104 5 C s 128 -5.692037 5 C py
155 -5.513743 6 C s 275 4.666153 10 O s
130 -4.481690 5 C s 157 -4.495948 6 C py
213 -4.407547 8 N s 185 -3.966133 7 C px
Vector 154 Occ=0.000000D+00 E= 1.021574D+00
MO Center= 3.5D-01, -4.3D-03, -1.4D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.011388 6 C s 39 10.566250 2 C s
68 -10.486841 3 C s 72 -8.877861 3 C s
97 8.535021 4 C s 130 7.241481 5 C s
132 5.626055 5 C py 102 -5.568167 4 C px
70 4.853337 3 C py 184 -4.803125 7 C s
Vector 155 Occ=0.000000D+00 E= 1.024543D+00
MO Center= -1.6D+00, 2.0D-01, 1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.480757 3 C s 97 -10.461477 4 C s
68 8.979861 3 C s 130 -8.320646 5 C s
14 -7.067124 1 O s 44 -6.388919 2 C px
102 5.489083 4 C px 132 -5.497617 5 C py
73 4.191451 3 C px 103 -3.863237 4 C py
Vector 156 Occ=0.000000D+00 E= 1.039503D+00
MO Center= 5.4D-01, 7.2D-02, -1.1D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.140397 3 C s 101 14.917047 4 C s
130 -13.088990 5 C s 132 -10.353001 5 C py
184 -10.105545 7 C s 126 9.242136 5 C s
159 -9.215691 6 C s 43 -9.086432 2 C s
45 -7.150570 2 C py 188 -6.282336 7 C s
Vector 157 Occ=0.000000D+00 E= 1.049260D+00
MO Center= 4.4D-01, 1.4D-01, -1.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -24.708436 5 C s 97 23.105059 4 C s
68 -20.449968 3 C s 39 16.712494 2 C s
155 15.728097 6 C s 184 -10.552099 7 C s
99 -9.708577 4 C py 127 9.146316 5 C px
43 8.913549 2 C s 101 -8.476198 4 C s
Vector 158 Occ=0.000000D+00 E= 1.054386D+00
MO Center= 6.4D-01, -8.7D-02, -9.6D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.500001 3 C s 130 -11.477628 5 C s
132 -9.871553 5 C py 102 8.202293 4 C px
159 -7.199812 6 C s 68 -6.902267 3 C s
126 -6.676095 5 C s 217 6.388935 8 N s
213 5.877764 8 N s 246 -4.815465 9 O s
Vector 159 Occ=0.000000D+00 E= 1.060312D+00
MO Center= 8.9D-02, -5.2D-01, -2.2D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.178081 2 C s 155 13.802801 6 C s
68 -11.950638 3 C s 184 -11.643461 7 C s
97 10.809977 4 C s 126 -10.341797 5 C s
72 6.354897 3 C s 186 -5.654158 7 C py
40 5.453829 2 C px 70 5.439440 3 C py
Vector 160 Occ=0.000000D+00 E= 1.069811D+00
MO Center= -1.3D+00, 1.3D-02, 3.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.012436 3 C s 155 7.435348 6 C s
130 -7.163982 5 C s 132 -6.299278 5 C py
126 -5.403989 5 C s 101 5.053249 4 C s
159 -4.812662 6 C s 102 3.761623 4 C px
217 2.986619 8 N s 157 2.731492 6 C py
Vector 161 Occ=0.000000D+00 E= 1.071987D+00
MO Center= -9.8D-02, 4.2D-03, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.776258 4 C s 39 9.761737 2 C s
68 -9.010717 3 C s 126 -7.896797 5 C s
184 -7.880602 7 C s 101 6.550737 4 C s
72 4.540942 3 C s 99 -4.286783 4 C py
45 -4.253244 2 C py 43 -4.106157 2 C s
Vector 162 Occ=0.000000D+00 E= 1.080893D+00
MO Center= -1.7D-01, -3.1D-01, 2.9D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 20.635659 5 C s 155 -20.284014 6 C s
184 17.826171 7 C s 39 -14.243473 2 C s
68 10.425760 3 C s 157 -10.199590 6 C py
186 8.123094 7 C py 127 -5.562815 5 C px
97 -5.160713 4 C s 40 -4.994785 2 C px
Vector 163 Occ=0.000000D+00 E= 1.092201D+00
MO Center= -8.6D-01, 2.7D-01, 2.6D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.663990 3 C s 39 -7.749426 2 C s
97 -7.695780 4 C s 130 -7.431549 5 C s
132 -5.755611 5 C py 126 4.851533 5 C s
101 4.633572 4 C s 159 -4.301591 6 C s
185 -4.218982 7 C px 102 3.855124 4 C px
Vector 164 Occ=0.000000D+00 E= 1.098856D+00
MO Center= 1.1D+00, -7.8D-01, -1.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.170552 10 O s 72 -6.514435 3 C s
246 -5.076434 9 O s 217 -4.662477 8 N s
132 4.259196 5 C py 220 -4.269043 8 N pz
130 3.967166 5 C s 219 3.866530 8 N py
214 3.739947 8 N px 160 3.494924 6 C px
Vector 165 Occ=0.000000D+00 E= 1.108429D+00
MO Center= -6.0D-01, 4.8D-01, 2.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 19.342819 7 C s 72 11.421060 3 C s
217 -10.990981 8 N s 101 10.759457 4 C s
97 -9.477103 4 C s 186 8.293504 7 C py
43 -7.613746 2 C s 126 7.564740 5 C s
130 -7.599924 5 C s 157 -7.552989 6 C py
Vector 166 Occ=0.000000D+00 E= 1.114600D+00
MO Center= 1.1D-01, 1.6D-01, 1.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.216024 5 C s 43 7.736336 2 C s
101 -7.671777 4 C s 155 -5.860490 6 C s
73 4.740682 3 C px 39 -4.706311 2 C s
157 -4.170324 6 C py 45 3.648289 2 C py
68 3.116782 3 C s 128 -2.870851 5 C py
Vector 167 Occ=0.000000D+00 E= 1.127935D+00
MO Center= -1.3D-01, -2.9D-02, -2.2D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 17.158112 7 C s 68 14.155349 3 C s
155 -9.811308 6 C s 39 -9.299241 2 C s
97 -8.865625 4 C s 101 -8.321736 4 C s
43 7.726069 2 C s 156 6.924518 6 C px
127 -6.557603 5 C px 217 -6.322469 8 N s
Vector 168 Occ=0.000000D+00 E= 1.132010D+00
MO Center= 5.6D-01, 4.2D-01, -2.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -11.200111 4 C s 43 10.956462 2 C s
97 -9.950049 4 C s 68 8.731361 3 C s
217 -8.357159 8 N s 73 6.322095 3 C px
128 5.120387 5 C py 99 4.996353 4 C py
102 4.943970 4 C px 45 4.785932 2 C py
Vector 169 Occ=0.000000D+00 E= 1.149618D+00
MO Center= -3.2D-01, 1.0D-01, -3.4D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.412842 4 C s 184 -8.292146 7 C s
39 -7.412078 2 C s 101 -5.957421 4 C s
43 5.804645 2 C s 155 5.398861 6 C s
69 -5.248622 3 C px 185 -4.896911 7 C px
10 4.255482 1 O s 275 3.981643 10 O s
Vector 170 Occ=0.000000D+00 E= 1.157348D+00
MO Center= 2.0D-01, -1.9D-01, -1.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 19.048223 7 C s 97 -16.403396 4 C s
126 15.450937 5 C s 39 -14.322109 2 C s
155 -14.229527 6 C s 217 11.600039 8 N s
68 10.466669 3 C s 72 10.321264 3 C s
40 -10.157913 2 C px 246 -9.664175 9 O s
Vector 171 Occ=0.000000D+00 E= 1.163157D+00
MO Center= -4.3D-01, 2.7D-01, 2.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.896484 3 C s 97 -10.876277 4 C s
184 10.831074 7 C s 101 7.073332 4 C s
155 -6.407622 6 C s 43 -5.900004 2 C s
40 -5.646271 2 C px 70 -4.378283 3 C py
156 4.064927 6 C px 44 -3.621882 2 C px
Vector 172 Occ=0.000000D+00 E= 1.182986D+00
MO Center= -5.3D-01, 6.0D-01, 4.3D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 9.300834 2 C px 10 8.145283 1 O s
72 -7.862267 3 C s 101 -6.982830 4 C s
126 -6.688440 5 C s 300 5.809047 11 O s
127 -5.730459 5 C px 155 -5.272624 6 C s
68 -5.144661 3 C s 70 5.066040 3 C py
Vector 173 Occ=0.000000D+00 E= 1.189752D+00
MO Center= -2.2D-01, 1.1D+00, 1.5D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 20.444309 3 C s 155 -11.534710 6 C s
97 -9.516967 4 C s 184 9.483294 7 C s
98 6.589301 4 C px 39 -6.416705 2 C s
40 -5.862151 2 C px 70 -5.521838 3 C py
69 5.303404 3 C px 157 -4.803733 6 C py
Vector 174 Occ=0.000000D+00 E= 1.202328D+00
MO Center= 4.8D-01, -5.3D-01, -2.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.367901 5 C s 68 9.714240 3 C s
97 -9.172960 4 C s 275 -7.730971 10 O s
39 -6.465921 2 C s 217 6.315163 8 N s
127 -6.081440 5 C px 155 -5.309414 6 C s
99 5.246032 4 C py 70 -4.087605 3 C py
Vector 175 Occ=0.000000D+00 E= 1.208819D+00
MO Center= 1.7D-02, -2.2D-01, 9.3D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -11.657214 10 O s 72 11.438124 3 C s
126 -10.813380 5 C s 217 7.814950 8 N s
130 -7.511692 5 C s 101 7.100137 4 C s
132 -6.887718 5 C py 159 -5.955349 6 C s
246 5.923466 9 O s 68 -4.874286 3 C s
Vector 176 Occ=0.000000D+00 E= 1.220358D+00
MO Center= 5.5D-01, 1.4D-01, -1.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.606069 2 C s 217 -10.657006 8 N s
101 7.288568 4 C s 275 6.193429 10 O s
43 -5.922004 2 C s 184 -5.699602 7 C s
213 5.287387 8 N s 242 -4.762570 9 O s
271 -4.701864 10 O s 73 -4.059029 3 C px
Vector 177 Occ=0.000000D+00 E= 1.230295D+00
MO Center= 5.9D-01, -8.3D-01, -2.0D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 16.968894 9 O s 126 14.668879 5 C s
217 -13.525637 8 N s 39 -11.065845 2 C s
218 -8.781223 8 N px 184 8.078088 7 C s
155 -7.398544 6 C s 242 -7.397982 9 O s
220 6.629940 8 N pz 157 -6.551977 6 C py
Vector 178 Occ=0.000000D+00 E= 1.240968D+00
MO Center= -2.5D-01, 5.3D-02, 2.5D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 14.723391 7 C s 39 -10.671313 2 C s
155 -8.781784 6 C s 40 -7.919070 2 C px
217 -6.382621 8 N s 68 6.195449 3 C s
126 6.173147 5 C s 10 -6.056361 1 O s
72 -5.636270 3 C s 102 -5.178941 4 C px
Vector 179 Occ=0.000000D+00 E= 1.262038D+00
MO Center= 1.7D-01, -6.7D-01, -1.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.702203 10 O s 72 -10.148946 3 C s
39 8.822460 2 C s 271 -8.557408 10 O s
132 7.254449 5 C py 246 -6.973514 9 O s
242 6.819431 9 O s 217 -6.631829 8 N s
68 -6.236108 3 C s 130 6.242264 5 C s
Vector 180 Occ=0.000000D+00 E= 1.270625D+00
MO Center= -3.4D-01, 9.9D-01, 8.0D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 22.274397 3 C s 155 -19.870698 6 C s
97 -16.996090 4 C s 184 15.218085 7 C s
43 -14.740870 2 C s 39 -14.465437 2 C s
98 12.763594 4 C px 127 -12.475891 5 C px
72 -12.348691 3 C s 101 12.094845 4 C s
Vector 181 Occ=0.000000D+00 E= 1.282388D+00
MO Center= 4.6D-01, -3.8D-01, 5.4D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.908400 2 C s 184 -11.569843 7 C s
97 11.042480 4 C s 275 -8.531792 10 O s
68 -7.931295 3 C s 271 7.890393 10 O s
99 -7.586916 4 C py 127 7.293793 5 C px
128 -7.125237 5 C py 186 -6.645184 7 C py
Vector 182 Occ=0.000000D+00 E= 1.294406D+00
MO Center= -3.2D-01, 1.7D-01, 4.4D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.945910 4 C s 155 -9.640318 6 C s
69 -8.013377 3 C px 41 -5.777612 2 C py
101 -5.051540 4 C s 39 -4.969753 2 C s
43 4.750100 2 C s 98 -4.618387 4 C px
74 4.496374 3 C py 217 4.458804 8 N s
Vector 183 Occ=0.000000D+00 E= 1.300279D+00
MO Center= -5.6D-01, 2.6D-01, 5.9D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 17.440703 6 C s 126 -9.042000 5 C s
72 -8.931085 3 C s 68 -8.838873 3 C s
217 -8.719059 8 N s 184 7.622932 7 C s
41 7.563489 2 C py 97 7.282021 4 C s
127 6.966667 5 C px 130 5.879023 5 C s
Vector 184 Occ=0.000000D+00 E= 1.317776D+00
MO Center= -6.1D-01, 3.4D-01, 1.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.573732 3 C s 39 -14.190111 2 C s
97 -11.942776 4 C s 126 10.108729 5 C s
70 -5.711771 3 C py 99 5.572227 4 C py
40 -5.527039 2 C px 127 -5.350984 5 C px
10 -4.811852 1 O s 98 4.112393 4 C px
Vector 185 Occ=0.000000D+00 E= 1.329142D+00
MO Center= -8.4D-02, 3.4D-01, 5.1D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.147067 6 C s 184 -12.817209 7 C s
68 11.894798 3 C s 97 -9.796922 4 C s
156 -6.335676 6 C px 185 -4.484145 7 C px
98 4.301979 4 C px 217 -4.122569 8 N s
72 -4.040209 3 C s 151 -3.691107 6 C s
Vector 186 Occ=0.000000D+00 E= 1.348678D+00
MO Center= -5.3D-01, 9.5D-01, 1.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.751250 6 C s 97 -6.087239 4 C s
128 4.320131 5 C py 186 -3.780581 7 C py
72 -3.755791 3 C s 126 -3.765029 5 C s
41 -3.707627 2 C py 190 -3.170815 7 C py
101 -3.031482 4 C s 98 -3.002248 4 C px
Vector 187 Occ=0.000000D+00 E= 1.354137D+00
MO Center= 1.3D-01, 1.0D+00, -1.6D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 22.847001 7 C s 155 -14.791169 6 C s
39 -9.651763 2 C s 156 9.606785 6 C px
127 -9.431874 5 C px 97 -7.772627 4 C s
157 -7.442526 6 C py 185 7.046956 7 C px
40 -6.996063 2 C px 300 6.646391 11 O s
Vector 188 Occ=0.000000D+00 E= 1.366630D+00
MO Center= -4.5D-01, 1.5D+00, 8.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.223541 5 C s 68 -8.469301 3 C s
155 -8.377613 6 C s 98 -5.906872 4 C px
69 -5.543869 3 C px 99 5.526296 4 C py
41 -5.208074 2 C py 74 -5.102459 3 C py
97 -3.967690 4 C s 128 3.856840 5 C py
Vector 189 Occ=0.000000D+00 E= 1.380280D+00
MO Center= -8.1D-01, 8.6D-01, 1.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 14.347870 6 C px 128 13.015555 5 C py
185 9.370215 7 C px 39 -8.063649 2 C s
184 7.820265 7 C s 98 -6.062704 4 C px
99 6.049753 4 C py 41 -5.973623 2 C py
70 -5.925237 3 C py 157 5.694914 6 C py
Vector 190 Occ=0.000000D+00 E= 1.400359D+00
MO Center= -1.3D-02, 2.9D-01, 8.4D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 22.698940 5 C s 155 -11.501683 6 C s
97 -11.277058 4 C s 39 10.959201 2 C s
127 -9.111680 5 C px 72 7.000927 3 C s
300 6.672589 11 O s 101 6.445813 4 C s
157 -5.941836 6 C py 184 -5.298708 7 C s
Vector 191 Occ=0.000000D+00 E= 1.402230D+00
MO Center= 3.1D-01, 8.2D-01, -1.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.049885 4 C s 72 -9.465578 3 C s
127 9.163918 5 C px 126 -8.470996 5 C s
155 8.473540 6 C s 130 7.663639 5 C s
300 -7.215005 11 O s 43 -6.117546 2 C s
102 -5.895387 4 C px 68 -5.507783 3 C s
Vector 192 Occ=0.000000D+00 E= 1.410257D+00
MO Center= -2.7D-01, 6.0D-01, 4.7D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.804463 2 C s 184 -10.710485 7 C s
97 -8.587124 4 C s 43 -8.421181 2 C s
101 7.273978 4 C s 102 -7.031039 4 C px
126 6.941786 5 C s 130 6.326473 5 C s
73 -6.246922 3 C px 72 -5.631334 3 C s
Vector 193 Occ=0.000000D+00 E= 1.420384D+00
MO Center= -1.1D+00, 3.9D-01, 1.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 18.633231 3 C s 41 -11.519329 2 C py
185 10.529403 7 C px 157 8.180453 6 C py
39 -7.809342 2 C s 70 -7.510794 3 C py
156 7.402878 6 C px 128 7.345471 5 C py
97 -7.188227 4 C s 10 -6.746456 1 O s
Vector 194 Occ=0.000000D+00 E= 1.445042D+00
MO Center= -2.3D-01, 6.8D-01, 8.7D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 22.951920 2 C s 184 -21.227408 7 C s
97 20.743484 4 C s 68 -19.796259 3 C s
155 19.671729 6 C s 126 -19.152458 5 C s
72 12.104488 3 C s 43 10.044526 2 C s
102 9.127088 4 C px 130 -8.966736 5 C s
Vector 195 Occ=0.000000D+00 E= 1.461022D+00
MO Center= 6.2D-02, -2.6D-01, 3.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 21.532529 6 C s 39 17.879035 2 C s
184 -15.324760 7 C s 126 -13.205230 5 C s
97 12.947160 4 C s 68 -12.110269 3 C s
186 -7.351966 7 C py 127 6.205030 5 C px
40 6.071219 2 C px 69 -5.575939 3 C px
Vector 196 Occ=0.000000D+00 E= 1.467300D+00
MO Center= -2.8D-01, 5.3D-01, 5.8D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 28.837516 7 C s 155 -22.471437 6 C s
126 20.071031 5 C s 68 16.979410 3 C s
97 -16.625915 4 C s 43 16.041507 2 C s
101 -14.726021 4 C s 39 -14.561656 2 C s
102 11.627494 4 C px 156 11.341737 6 C px
Vector 197 Occ=0.000000D+00 E= 1.486041D+00
MO Center= 4.8D-01, 1.2D+00, -1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 24.411971 4 C s 68 -18.718538 3 C s
39 16.392770 2 C s 126 -15.450883 5 C s
155 14.313667 6 C s 184 -13.868931 7 C s
156 -7.209103 6 C px 127 6.076200 5 C px
185 -5.502919 7 C px 40 4.937962 2 C px
Vector 198 Occ=0.000000D+00 E= 1.515703D+00
MO Center= -1.6D-01, 5.3D-01, 4.9D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.358128 5 C s 157 -7.453509 6 C py
213 -5.465057 8 N s 73 -5.035805 3 C px
127 -4.791776 5 C px 130 4.340488 5 C s
72 -4.068635 3 C s 41 3.476354 2 C py
186 3.431215 7 C py 43 -3.394717 2 C s
Vector 199 Occ=0.000000D+00 E= 1.542938D+00
MO Center= 8.6D-02, -9.3D-01, -7.4D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.925701 3 C s 97 -7.720295 4 C s
43 -6.312695 2 C s 185 5.959103 7 C px
155 -5.316776 6 C s 41 -5.164321 2 C py
126 4.701734 5 C s 101 4.362215 4 C s
39 -4.210938 2 C s 73 -4.118997 3 C px
Vector 200 Occ=0.000000D+00 E= 1.564363D+00
MO Center= 2.0D-01, -5.8D-01, -5.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -12.830357 8 N s 126 12.553041 5 C s
155 -11.508804 6 C s 157 -10.930400 6 C py
97 -9.054688 4 C s 127 -8.929826 5 C px
184 8.179491 7 C s 156 6.491086 6 C px
186 5.293673 7 C py 101 5.166466 4 C s
Vector 201 Occ=0.000000D+00 E= 1.610193D+00
MO Center= -3.1D-01, -1.2D-01, 6.3D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -5.198103 4 C s 184 5.216411 7 C s
43 5.025197 2 C s 97 -4.003240 4 C s
73 3.820836 3 C px 213 -3.794240 8 N s
156 3.232519 6 C px 45 2.546083 2 C py
351 -2.522514 15 H s 41 -2.468518 2 C py
Vector 202 Occ=0.000000D+00 E= 1.641220D+00
MO Center= 1.1D-01, 5.4D-02, 1.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.776439 3 C s 97 4.196192 4 C s
102 4.180784 4 C px 43 3.752546 2 C s
132 -3.600065 5 C py 130 -3.570694 5 C s
68 -3.380384 3 C s 73 3.199249 3 C px
155 -2.533452 6 C s 215 2.522757 8 N py
Vector 203 Occ=0.000000D+00 E= 1.651416D+00
MO Center= 6.0D-02, -7.0D-01, -3.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -6.518351 7 C s 97 6.100659 4 C s
126 -5.892921 5 C s 157 5.423454 6 C py
68 -4.549676 3 C s 39 4.371251 2 C s
213 3.756577 8 N s 127 3.724289 5 C px
69 -3.479964 3 C px 98 -3.200501 4 C px
Vector 204 Occ=0.000000D+00 E= 1.699805D+00
MO Center= 1.1D+00, -3.6D-01, -2.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.598211 6 C s 215 -5.303453 8 N py
213 -4.561067 8 N s 68 -4.432833 3 C s
157 -4.213488 6 C py 97 3.566023 4 C s
39 3.434185 2 C s 214 3.123597 8 N px
40 2.353393 2 C px 184 -2.331175 7 C s
Vector 205 Occ=0.000000D+00 E= 1.732138D+00
MO Center= 7.4D-01, -1.4D+00, -1.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.878283 7 C s 156 5.665963 6 C px
155 -4.284271 6 C s 214 -4.182280 8 N px
39 -3.744223 2 C s 242 3.420908 9 O s
271 -3.314556 10 O s 216 2.948287 8 N pz
185 2.743892 7 C px 215 -2.264367 8 N py
Vector 206 Occ=0.000000D+00 E= 1.752824D+00
MO Center= -8.9D-01, 1.8D-01, 5.0D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 5.791413 6 C py 215 4.635796 8 N py
184 -4.272528 7 C s 213 4.212289 8 N s
156 -3.620557 6 C px 72 3.188150 3 C s
126 -3.030097 5 C s 127 2.699709 5 C px
101 2.200721 4 C s 132 -2.150631 5 C py
Vector 207 Occ=0.000000D+00 E= 1.756826D+00
MO Center= -2.9D-01, 2.1D-01, 1.5D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.244992 5 C s 157 -4.482393 6 C py
97 -4.311689 4 C s 213 -3.860418 8 N s
72 -3.552858 3 C s 127 -3.549845 5 C px
155 -3.178958 6 C s 214 2.545769 8 N px
132 2.185051 5 C py 101 -2.096568 4 C s
Vector 208 Occ=0.000000D+00 E= 1.795960D+00
MO Center= 7.9D-01, -1.0D+00, -1.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 15.318516 8 N s 217 -9.549811 8 N s
157 4.188153 6 C py 209 -3.312986 8 N s
185 2.971903 7 C px 215 2.911741 8 N py
72 2.771579 3 C s 102 2.740745 4 C px
151 -2.753234 6 C s 126 -2.713078 5 C s
Vector 209 Occ=0.000000D+00 E= 1.863954D+00
MO Center= -8.4D-02, 1.5D+00, 5.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.153647 3 C s 98 5.606017 4 C px
97 -5.159336 4 C s 69 4.793699 3 C px
112 4.703836 4 C dxy 83 4.638443 3 C dxy
101 3.690808 4 C s 43 -3.661584 2 C s
128 -2.981192 5 C py 156 -2.964779 6 C px
Vector 210 Occ=0.000000D+00 E= 1.871808D+00
MO Center= -7.4D-03, 4.5D-01, -5.2D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.095814 8 N s 144 1.810118 5 C dyz
171 1.594384 6 C dxz 57 -1.527707 2 C dyz
209 -1.444184 8 N s 217 -1.427740 8 N s
184 1.405567 7 C s 84 -1.371280 3 C dxz
113 -1.185622 4 C dxz 227 -1.179710 8 N dxx
Vector 211 Occ=0.000000D+00 E= 1.886276D+00
MO Center= -2.4D-01, 2.4D-01, 1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.829236 7 C s 72 4.274656 3 C s
155 -3.677975 6 C s 56 -3.407953 2 C dyy
198 2.623347 7 C dxx 126 2.594399 5 C s
156 2.605481 6 C px 68 2.564175 3 C s
130 -2.512051 5 C s 132 -2.397478 5 C py
Vector 212 Occ=0.000000D+00 E= 1.909355D+00
MO Center= -4.0D-01, 4.0D-01, -5.6D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.714098 4 C s 68 -4.604240 3 C s
127 4.129894 5 C px 126 -3.937198 5 C s
155 3.690332 6 C s 157 3.346530 6 C py
213 -3.276950 8 N s 39 3.214830 2 C s
143 -3.029789 5 C dyy 69 -2.916986 3 C px
Vector 213 Occ=0.000000D+00 E= 1.917339D+00
MO Center= -7.9D-01, 3.3D-01, 1.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.845883 4 C s 68 -7.495319 3 C s
127 6.469391 5 C px 184 -6.469712 7 C s
126 -5.959124 5 C s 155 5.984923 6 C s
39 5.805459 2 C s 157 4.739494 6 C py
40 4.594674 2 C px 56 4.463399 2 C dyy
Vector 214 Occ=0.000000D+00 E= 1.941124D+00
MO Center= -3.3D-01, 3.0D-02, 1.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.174836 6 C s 68 -1.718772 3 C s
128 1.679515 5 C py 198 1.613033 7 C dxx
69 -1.590908 3 C px 98 -1.598650 4 C px
199 1.513445 7 C dxy 56 -1.490820 2 C dyy
142 -1.419574 5 C dxz 97 1.312141 4 C s
Vector 215 Occ=0.000000D+00 E= 1.973978D+00
MO Center= 6.4D-03, -6.1D-01, -7.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.938124 7 C s 97 -7.041327 4 C s
68 6.678312 3 C s 155 -6.660978 6 C s
156 6.443756 6 C px 40 -5.944764 2 C px
185 4.707856 7 C px 39 -4.422868 2 C s
201 3.556471 7 C dyy 127 -3.466339 5 C px
Vector 216 Occ=0.000000D+00 E= 2.030605D+00
MO Center= -6.9D-01, 4.3D-01, 9.9D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.171319 7 C s 39 -6.442467 2 C s
213 -6.079903 8 N s 156 5.287661 6 C px
101 5.241188 4 C s 43 -5.111678 2 C s
127 -4.693451 5 C px 155 -4.625337 6 C s
53 4.409896 2 C dxx 97 -3.892149 4 C s
Vector 217 Occ=0.000000D+00 E= 2.067121D+00
MO Center= 8.5D-01, -1.1D+00, -1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.823058 3 C s 101 2.563558 4 C s
157 -2.407766 6 C py 213 -2.332890 8 N s
126 2.318633 5 C s 155 -2.054779 6 C s
128 -1.906604 5 C py 43 -1.865310 2 C s
130 -1.827047 5 C s 127 -1.781611 5 C px
Vector 218 Occ=0.000000D+00 E= 2.120649D+00
MO Center= -1.2D-01, 3.5D-01, 4.0D-04, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.429197 8 N s 72 6.391379 3 C s
102 5.456342 4 C px 199 5.223417 7 C dxy
170 4.854871 6 C dxy 331 4.697247 13 H s
85 -4.653811 3 C dyy 130 -4.608324 5 C s
64 -4.531537 3 C s 351 -4.540345 15 H s
Vector 219 Occ=0.000000D+00 E= 2.166308D+00
MO Center= 2.1D-01, -3.8D-01, -3.0D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 6.598566 4 C dxy 341 -6.562061 14 H s
331 6.229347 13 H s 83 6.185779 3 C dxy
10 -5.374474 1 O s 114 5.020271 4 C dyy
140 -4.905589 5 C dxx 85 -4.723461 3 C dyy
199 -4.466854 7 C dxy 351 4.430503 15 H s
Vector 220 Occ=0.000000D+00 E= 2.190868D+00
MO Center= 8.6D-01, -1.4D+00, -1.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.033537 8 N s 232 -3.331242 8 N dzz
72 -3.091130 3 C s 130 2.937464 5 C s
230 -2.840255 8 N dyy 43 -2.810591 2 C s
209 -2.737799 8 N s 351 2.707462 15 H s
73 -2.603853 3 C px 201 -2.549236 7 C dyy
Vector 221 Occ=0.000000D+00 E= 2.252597D+00
MO Center= -1.5D+00, 2.6D-01, 1.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.041118 3 C s 321 -5.949409 12 H s
43 5.549553 2 C s 10 5.347100 1 O s
130 -5.337231 5 C s 73 5.251144 3 C px
39 -4.696021 2 C s 102 4.471187 4 C px
101 -4.342914 4 C s 12 4.126057 1 O py
Vector 222 Occ=0.000000D+00 E= 2.268645D+00
MO Center= 1.3D+00, 3.9D-01, -1.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 10.771934 11 O s 72 -8.082450 3 C s
361 -7.148455 16 H s 68 5.781834 3 C s
130 5.470805 5 C s 302 5.219300 11 O py
132 5.060719 5 C py 155 -4.606552 6 C s
184 4.596775 7 C s 39 -4.536366 2 C s
Vector 223 Occ=0.000000D+00 E= 2.291810D+00
MO Center= 3.1D-01, -2.2D-01, -6.5D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 4.237358 5 C px 170 3.821940 6 C dxy
300 -3.793452 11 O s 155 3.539127 6 C s
199 2.890284 7 C dxy 72 2.530762 3 C s
101 2.284874 4 C s 301 2.203373 11 O px
97 2.166693 4 C s 157 2.117743 6 C py
Vector 224 Occ=0.000000D+00 E= 2.349123D+00
MO Center= -3.3D-01, 5.9D-01, 5.5D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.464107 1 O s 300 -9.234198 11 O s
97 5.683997 4 C s 140 5.356609 5 C dxx
127 5.264110 5 C px 155 5.221782 6 C s
184 -5.090592 7 C s 53 -4.963234 2 C dxx
68 -4.842475 3 C s 40 4.648639 2 C px
Vector 225 Occ=0.000000D+00 E= 2.395996D+00
MO Center= -5.5D-01, 5.1D-01, 1.3D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.746478 1 O s 101 -8.111306 4 C s
126 7.339191 5 C s 43 6.617655 2 C s
213 -5.610660 8 N s 72 -5.006239 3 C s
157 -4.854226 6 C py 53 -4.652905 2 C dxx
127 -4.412498 5 C px 140 -4.292088 5 C dxx
Vector 226 Occ=0.000000D+00 E= 2.429013D+00
MO Center= 1.5D+00, -1.5D+00, -5.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.897099 9 O s 217 5.596113 8 N s
213 -4.803502 8 N s 155 -4.519250 6 C s
243 -3.351900 9 O px 214 -3.268739 8 N px
10 -2.674483 1 O s 39 -2.663339 2 C s
271 2.648216 10 O s 43 -2.577792 2 C s
Vector 227 Occ=0.000000D+00 E= 2.433225D+00
MO Center= -6.0D-01, -3.8D-01, 2.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.199157 3 C s 271 5.148321 10 O s
83 5.115929 3 C dxy 112 5.124932 4 C dxy
331 4.978356 13 H s 341 -4.390040 14 H s
10 -4.178728 1 O s 85 -3.936304 3 C dyy
97 -3.743045 4 C s 54 3.498020 2 C dxy
Vector 228 Occ=0.000000D+00 E= 2.455555D+00
MO Center= -4.6D-02, 2.0D-01, 1.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.710439 3 C s 39 -8.502869 2 C s
83 7.277673 3 C dxy 68 7.104890 3 C s
112 6.997188 4 C dxy 130 -7.025883 5 C s
97 -6.840601 4 C s 126 6.148129 5 C s
199 -5.873215 7 C dxy 331 5.877816 13 H s
Vector 229 Occ=0.000000D+00 E= 2.467603D+00
MO Center= 6.1D-01, 6.6D-01, -5.0D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.201393 11 O s 97 -5.563603 4 C s
68 4.278252 3 C s 127 -4.012503 5 C px
141 3.920983 5 C dxy 101 3.857815 4 C s
43 -3.794625 2 C s 341 -3.554432 14 H s
114 3.448941 4 C dyy 93 3.315668 4 C s
Vector 230 Occ=0.000000D+00 E= 2.496703D+00
MO Center= 5.3D-01, -1.0D+00, -3.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.010884 4 C s 72 6.499917 3 C s
43 -6.299581 2 C s 271 4.882211 10 O s
130 -4.320022 5 C s 242 -3.977194 9 O s
45 -3.856457 2 C py 199 -3.542686 7 C dxy
132 -3.495246 5 C py 159 -3.278282 6 C s
Vector 231 Occ=0.000000D+00 E= 2.523553D+00
MO Center= -5.0D-01, 8.6D-01, 8.4D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.082788 3 C s 199 -1.510356 7 C dxy
130 -1.471515 5 C s 170 -1.364250 6 C dxy
351 1.302817 15 H s 39 -1.251689 2 C s
132 -1.162007 5 C py 101 1.040846 4 C s
184 0.950447 7 C s 242 0.887105 9 O s
Vector 232 Occ=0.000000D+00 E= 2.591761D+00
MO Center= 1.1D+00, -1.8D+00, -2.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.347572 8 N s 300 -3.800970 11 O s
155 3.317581 6 C s 157 3.180639 6 C py
127 2.996481 5 C px 126 -2.936687 5 C s
184 -2.694315 7 C s 169 -2.568570 6 C dxx
228 2.557007 8 N dxy 242 2.529169 9 O s
Vector 233 Occ=0.000000D+00 E= 2.657284D+00
MO Center= -2.2D+00, 9.7D-01, 3.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.909731 3 C s 68 -3.440917 3 C s
130 -3.301218 5 C s 14 2.927879 1 O s
39 -2.929589 2 C s 101 2.285551 4 C s
199 2.282979 7 C dxy 126 -2.087591 5 C s
351 -2.045348 15 H s 159 -2.022867 6 C s
Vector 234 Occ=0.000000D+00 E= 2.681779D+00
MO Center= 1.1D+00, 9.2D-01, -1.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.509760 5 C s 185 -2.846105 7 C px
128 -2.671738 5 C py 156 -2.599739 6 C px
157 -2.530318 6 C py 97 2.277231 4 C s
304 -2.275349 11 O s 68 -2.153367 3 C s
141 2.129266 5 C dxy 131 2.092855 5 C px
Vector 235 Occ=0.000000D+00 E= 2.710246D+00
MO Center= -7.9D-01, 1.5D+00, 1.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.274493 3 C s 67 1.115480 3 C pz
184 1.083868 7 C s 97 -1.063934 4 C s
155 -1.000502 6 C s 63 -0.822839 3 C pz
39 -0.774301 2 C s 96 0.774158 4 C pz
38 -0.697866 2 C pz 351 0.649148 15 H s
Vector 236 Occ=0.000000D+00 E= 2.740650D+00
MO Center= -6.9D-01, 1.2D+00, 1.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.602470 5 C s 213 -1.396869 8 N s
157 -1.106086 6 C py 96 1.071042 4 C pz
185 -1.010342 7 C px 38 -0.863916 2 C pz
156 -0.834905 6 C px 39 -0.820906 2 C s
67 -0.819833 3 C pz 128 -0.791292 5 C py
Vector 237 Occ=0.000000D+00 E= 2.783970D+00
MO Center= 1.1D-01, 3.4D-01, -1.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.973685 8 N s 213 1.737792 8 N s
246 -1.584949 9 O s 72 1.489560 3 C s
125 1.380573 5 C pz 300 -1.171381 11 O s
130 -1.027959 5 C s 183 -1.026103 7 C pz
160 -0.998021 6 C px 121 -0.952956 5 C pz
Vector 238 Occ=0.000000D+00 E= 2.812475D+00
MO Center= -4.0D-01, 9.1D-01, 7.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.656488 3 C s 101 3.308291 4 C s
331 2.823998 13 H s 130 -2.705102 5 C s
341 2.703546 14 H s 132 -2.353692 5 C py
40 -2.163405 2 C px 300 -2.111161 11 O s
10 -1.804501 1 O s 68 1.793207 3 C s
Vector 239 Occ=0.000000D+00 E= 2.839199D+00
MO Center= -2.4D-01, 1.2D+00, 4.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.154512 5 C s 184 -3.177942 7 C s
40 3.137373 2 C px 341 -3.140033 14 H s
127 -3.015747 5 C px 331 -3.025085 13 H s
155 -2.771152 6 C s 39 2.670682 2 C s
128 -2.575230 5 C py 68 -2.275831 3 C s
Vector 240 Occ=0.000000D+00 E= 2.916453D+00
MO Center= -4.2D-01, 9.3D-01, 6.4D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.472258 4 C s 72 2.224297 3 C s
184 2.020288 7 C s 126 -1.867369 5 C s
43 -1.752058 2 C s 156 1.474751 6 C px
39 -1.283805 2 C s 130 -1.195129 5 C s
132 -1.196191 5 C py 45 -1.093317 2 C py
Vector 241 Occ=0.000000D+00 E= 2.935689D+00
MO Center= -7.9D-01, 1.6D-01, 1.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.219818 7 C s 186 5.574153 7 C py
155 -5.051461 6 C s 157 -4.559206 6 C py
97 4.516031 4 C s 351 4.458553 15 H s
68 -3.611399 3 C s 213 -3.467384 8 N s
331 -2.881638 13 H s 99 -2.774853 4 C py
Vector 242 Occ=0.000000D+00 E= 3.004475D+00
MO Center= -4.4D-01, 7.1D-01, 7.5D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.704390 8 N s 246 -2.251555 9 O s
213 2.236774 8 N s 275 -1.817257 10 O s
72 1.607804 3 C s 130 -1.394272 5 C s
39 1.125283 2 C s 184 -1.122384 7 C s
159 -1.089779 6 C s 300 -1.012141 11 O s
Vector 243 Occ=0.000000D+00 E= 3.014562D+00
MO Center= -4.1D-01, 8.4D-01, 6.5D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.889420 8 N s 125 0.855491 5 C pz
96 -0.785323 4 C pz 86 -0.773730 3 C dyz
67 0.702997 3 C pz 101 -0.689547 4 C s
183 0.688830 7 C pz 275 -0.668421 10 O s
202 0.653339 7 C dyz 46 -0.641736 2 C pz
Vector 244 Occ=0.000000D+00 E= 3.040917D+00
MO Center= -2.7D-01, 8.0D-01, 3.4D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.811482 5 C s 217 -1.559350 8 N s
72 1.481420 3 C s 213 -1.432545 8 N s
157 -1.227026 6 C py 101 1.158807 4 C s
155 -1.091197 6 C s 127 -1.065457 5 C px
246 1.030667 9 O s 130 -0.972011 5 C s
Vector 245 Occ=0.000000D+00 E= 3.088239D+00
MO Center= -1.1D+00, 7.3D-01, 1.5D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.890722 1 O s 300 5.888323 11 O s
126 4.431336 5 C s 157 -3.633979 6 C py
14 -3.539754 1 O s 43 3.476940 2 C s
101 -3.480706 4 C s 127 -2.994167 5 C px
213 -2.960921 8 N s 155 -2.674667 6 C s
Vector 246 Occ=0.000000D+00 E= 3.143000D+00
MO Center= 7.0D-01, -1.4D+00, -1.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.528176 8 N s 242 6.861275 9 O s
246 -6.393640 9 O s 271 6.211407 10 O s
275 -5.593361 10 O s 161 3.445759 6 C py
155 2.767886 6 C s 160 -2.506919 6 C px
157 2.417008 6 C py 351 -2.222156 15 H s
Vector 247 Occ=0.000000D+00 E= 3.164570D+00
MO Center= -2.1D-01, 4.1D-01, 5.9D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.597459 9 O s 275 -5.585847 10 O s
242 -5.003798 9 O s 271 4.376394 10 O s
218 -3.192171 8 N px 220 2.892509 8 N pz
68 2.393615 3 C s 10 -2.001100 1 O s
217 -1.921927 8 N s 184 1.817029 7 C s
Vector 248 Occ=0.000000D+00 E= 3.165781D+00
MO Center= 5.8D-01, -6.8D-01, -8.1D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.556365 10 O s 246 -8.112286 9 O s
271 -7.222584 10 O s 242 6.485672 9 O s
218 4.277979 8 N px 220 -4.062685 8 N pz
97 3.953080 4 C s 300 -3.628921 11 O s
155 3.161139 6 C s 72 -3.084577 3 C s
Vector 249 Occ=0.000000D+00 E= 3.176648D+00
MO Center= 2.7D-01, 5.2D-01, 2.1D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.811404 7 C s 300 10.703102 11 O s
97 -10.453921 4 C s 68 9.631834 3 C s
155 -8.633783 6 C s 10 -6.098770 1 O s
127 -6.083591 5 C px 126 5.748759 5 C s
40 -4.352719 2 C px 39 -4.094561 2 C s
Vector 250 Occ=0.000000D+00 E= 3.210298D+00
MO Center= -5.1D-02, 4.4D-01, -8.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 7.003726 9 O s 242 -5.359477 9 O s
10 5.054030 1 O s 275 -4.593837 10 O s
300 3.629909 11 O s 126 3.247024 5 C s
218 -3.125180 8 N px 220 2.670865 8 N pz
40 2.577471 2 C px 271 2.567836 10 O s
Vector 251 Occ=0.000000D+00 E= 3.216712D+00
MO Center= -7.6D-01, 7.1D-01, 1.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 2.886452 10 O s 101 -1.718033 4 C s
246 -1.654018 9 O s 126 -1.640164 5 C s
300 -1.524805 11 O s 217 -1.392664 8 N s
271 -1.384494 10 O s 97 1.360734 4 C s
155 1.359057 6 C s 43 1.330905 2 C s
Vector 252 Occ=0.000000D+00 E= 3.239624D+00
MO Center= -4.5D-01, 1.8D-01, 6.7D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.833721 3 C s 130 -5.466960 5 C s
102 4.699654 4 C px 73 3.824746 3 C px
132 -3.757417 5 C py 43 3.444199 2 C s
44 -2.754794 2 C px 103 -2.706641 4 C py
155 -2.509697 6 C s 14 -2.296131 1 O s
Vector 253 Occ=0.000000D+00 E= 3.244423D+00
MO Center= -3.3D-01, 1.0D+00, 6.0D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.512986 7 C s 97 -1.312542 4 C s
300 1.140241 11 O s 101 -1.016704 4 C s
49 0.931068 2 C dxz 136 0.910896 5 C dxz
109 0.807114 4 C dyz 155 -0.785033 6 C s
157 -0.786990 6 C py 127 -0.757720 5 C px
Vector 254 Occ=0.000000D+00 E= 3.255747D+00
MO Center= 3.4D-02, 9.5D-01, 2.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.750656 3 C s 300 4.333795 11 O s
101 3.870738 4 C s 43 -3.809460 2 C s
155 -3.450728 6 C s 72 -3.111386 3 C s
97 -3.108606 4 C s 103 3.071853 4 C py
40 -2.834786 2 C px 10 -2.644889 1 O s
Vector 255 Occ=0.000000D+00 E= 3.270964D+00
MO Center= -2.1D-01, 6.5D-01, 2.8D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.177654 6 C s 97 -2.279150 4 C s
242 2.009276 9 O s 184 1.937605 7 C s
68 -1.463215 3 C s 72 1.329512 3 C s
128 1.234056 5 C py 41 1.138218 2 C py
213 -1.021511 8 N s 246 -1.023667 9 O s
Vector 256 Occ=0.000000D+00 E= 3.291627D+00
MO Center= -4.0D-01, 6.4D-01, 8.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.978626 4 C s 184 -5.220248 7 C s
155 -4.877245 6 C s 217 4.550328 8 N s
101 -4.391509 4 C s 43 3.179128 2 C s
275 -3.035039 10 O s 68 2.999874 3 C s
72 -2.866440 3 C s 128 -2.588486 5 C py
Vector 257 Occ=0.000000D+00 E= 3.295998D+00
MO Center= -5.2D-01, 1.2D+00, 7.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.896980 1 O s 184 -5.145063 7 C s
40 4.374421 2 C px 39 4.175626 2 C s
127 -2.592197 5 C px 300 2.569836 11 O s
331 -2.485985 13 H s 126 2.437198 5 C s
246 -2.413994 9 O s 242 2.266514 9 O s
Vector 258 Occ=0.000000D+00 E= 3.311962D+00
MO Center= -7.1D-01, 4.7D-01, 1.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.445810 3 C s 97 -4.733536 4 C s
101 4.403189 4 C s 155 4.211146 6 C s
126 3.933656 5 C s 99 3.702898 4 C py
184 -3.709926 7 C s 132 -3.339285 5 C py
130 -3.289304 5 C s 300 2.634210 11 O s
Vector 259 Occ=0.000000D+00 E= 3.332365D+00
MO Center= -4.2D-01, 7.7D-01, 6.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.510020 3 C s 271 2.046400 10 O s
157 -2.013932 6 C py 130 -1.932381 5 C s
127 -1.862291 5 C px 214 1.692759 8 N px
126 1.666256 5 C s 216 -1.623422 8 N pz
40 1.585198 2 C px 39 1.567369 2 C s
Vector 260 Occ=0.000000D+00 E= 3.355138D+00
MO Center= -1.0D+00, 1.1D+00, 1.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.293684 2 C s 184 -5.307349 7 C s
126 -4.623560 5 C s 10 4.451082 1 O s
186 -3.809144 7 C py 155 3.667311 6 C s
72 -3.557527 3 C s 351 -3.255436 15 H s
157 2.951212 6 C py 40 2.674347 2 C px
Vector 261 Occ=0.000000D+00 E= 3.380026D+00
MO Center= -1.8D-01, 7.2D-01, 4.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.648431 3 C s 101 8.151896 4 C s
130 -5.983396 5 C s 43 -5.283374 2 C s
132 -4.890426 5 C py 159 -4.337740 6 C s
45 -3.971616 2 C py 188 -3.238739 7 C s
189 3.210996 7 C px 160 -3.164174 6 C px
Vector 262 Occ=0.000000D+00 E= 3.395229D+00
MO Center= 1.3D-01, 2.5D-01, -1.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.833453 5 C s 72 -4.867662 3 C s
39 -4.778491 2 C s 68 3.862435 3 C s
130 3.679121 5 C s 217 -3.674740 8 N s
97 -3.650609 4 C s 132 3.413474 5 C py
186 3.136948 7 C py 159 2.842340 6 C s
Vector 263 Occ=0.000000D+00 E= 3.427328D+00
MO Center= -6.8D-01, 6.6D-01, 8.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.662181 2 C s 127 6.197140 5 C px
155 5.713753 6 C s 68 -5.429484 3 C s
184 -4.852533 7 C s 97 4.598265 4 C s
157 4.380904 6 C py 300 -3.853998 11 O s
126 -3.704155 5 C s 156 -3.032723 6 C px
Vector 264 Occ=0.000000D+00 E= 3.451710D+00
MO Center= -1.5D-01, 1.1D+00, 4.4D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -1.641810 4 C s 68 1.584295 3 C s
39 -1.361909 2 C s 126 1.060446 5 C s
115 0.951275 4 C dyz 184 0.927270 7 C s
144 0.834950 5 C dyz 100 -0.828720 4 C pz
84 0.816484 3 C dxz 109 -0.796836 4 C dyz
Vector 265 Occ=0.000000D+00 E= 3.469816D+00
MO Center= -6.8D-01, 6.2D-01, 1.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.317290 2 C s 184 -3.270040 7 C s
68 -2.996664 3 C s 155 2.868040 6 C s
271 2.740183 10 O s 97 2.529969 4 C s
217 2.372002 8 N s 126 -2.318677 5 C s
127 2.268440 5 C px 99 -1.618145 4 C py
Vector 266 Occ=0.000000D+00 E= 3.474696D+00
MO Center= -2.9D-01, 6.9D-01, 4.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.787617 4 C s 126 -2.623529 5 C s
101 -2.289546 4 C s 10 2.198753 1 O s
39 -1.730801 2 C s 43 1.708446 2 C s
72 -1.542161 3 C s 184 1.447420 7 C s
300 1.397248 11 O s 170 1.375250 6 C dxy
Vector 267 Occ=0.000000D+00 E= 3.483289D+00
MO Center= -1.9D-01, 6.4D-01, 1.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -13.848690 3 C s 39 12.839168 2 C s
97 12.194920 4 C s 126 -11.437810 5 C s
155 10.273673 6 C s 184 -9.221450 7 C s
40 5.789604 2 C px 70 5.750199 3 C py
99 -4.866040 4 C py 186 -4.795793 7 C py
Vector 268 Occ=0.000000D+00 E= 3.493366D+00
MO Center= -5.5D-01, 6.3D-01, 8.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.463846 2 C s 68 -4.800898 3 C s
184 -4.760198 7 C s 97 3.930581 4 C s
155 3.550888 6 C s 126 -3.184881 5 C s
40 2.413522 2 C px 70 2.163022 3 C py
186 -1.923519 7 C py 99 -1.652591 4 C py
Vector 269 Occ=0.000000D+00 E= 3.500434D+00
MO Center= -4.9D-01, 6.6D-01, 7.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.367420 2 C s 68 -13.075564 3 C s
126 -11.696978 5 C s 97 10.984129 4 C s
184 -10.612853 7 C s 155 10.434932 6 C s
186 -5.493901 7 C py 40 5.224488 2 C px
70 5.202396 3 C py 127 4.708137 5 C px
Vector 270 Occ=0.000000D+00 E= 3.564268D+00
MO Center= -2.2D-01, 7.9D-01, 3.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.871769 2 C s 68 -5.074158 3 C s
184 -3.061232 7 C s 40 2.892973 2 C px
70 2.904095 3 C py 72 2.526714 3 C s
128 2.318315 5 C py 93 -2.160825 4 C s
141 -2.114497 5 C dxy 186 -1.881076 7 C py
Vector 271 Occ=0.000000D+00 E= 3.598854D+00
MO Center= -3.2D-01, 6.2D-01, 6.4D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.278002 5 C s 97 -4.737253 4 C s
155 -4.162258 6 C s 68 2.545893 3 C s
157 -2.321102 6 C py 127 -2.031053 5 C px
186 2.025643 7 C py 184 1.862387 7 C s
198 -1.796664 7 C dxx 142 -1.777669 5 C dxz
Vector 272 Occ=0.000000D+00 E= 3.614098D+00
MO Center= -4.1D-01, 1.0D+00, 7.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.910874 6 C s 126 4.821172 5 C s
184 4.681657 7 C s 97 -3.827091 4 C s
39 -3.502194 2 C s 68 3.038631 3 C s
331 2.462507 13 H s 127 -2.447707 5 C px
341 -2.412081 14 H s 99 2.342815 4 C py
Vector 273 Occ=0.000000D+00 E= 3.630258D+00
MO Center= -4.0D-01, 6.7D-01, 8.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.101688 6 C s 184 -3.470823 7 C s
156 -3.357255 6 C px 126 -3.333015 5 C s
185 -3.273836 7 C px 331 -3.042639 13 H s
114 -2.995101 4 C dyy 85 2.871646 3 C dyy
341 2.665536 14 H s 97 2.334729 4 C s
Vector 274 Occ=0.000000D+00 E= 3.639784D+00
MO Center= -3.5D-01, 1.3D+00, 5.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.536400 6 C s 184 -6.293010 7 C s
126 -6.237727 5 C s 97 5.980836 4 C s
99 -4.676035 4 C py 39 4.432811 2 C s
68 -4.320266 3 C s 40 4.294527 2 C px
127 4.167903 5 C px 70 3.929676 3 C py
Vector 275 Occ=0.000000D+00 E= 3.683046D+00
MO Center= -6.8D-01, 5.9D-01, 1.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.187414 5 C s 157 -5.205376 6 C py
127 -4.455981 5 C px 97 -3.652932 4 C s
155 -3.152193 6 C s 54 -2.944464 2 C dxy
300 2.831337 11 O s 217 -2.811984 8 N s
141 2.370416 5 C dxy 180 -2.206034 7 C s
Vector 276 Occ=0.000000D+00 E= 3.698067D+00
MO Center= -1.2D+00, 1.4D+00, 2.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.248922 6 C s 126 -1.876437 5 C s
127 1.676457 5 C px 97 1.297660 4 C s
54 1.160902 2 C dxy 300 -1.119229 11 O s
184 -0.949475 7 C s 326 0.922393 12 H pz
157 0.878414 6 C py 161 0.874965 6 C py
Vector 277 Occ=0.000000D+00 E= 3.742880D+00
MO Center= 4.2D-01, 1.1D+00, 1.2D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.107289 6 C s 184 -1.715414 7 C s
39 1.640336 2 C s 126 -1.461900 5 C s
68 -1.430679 3 C s 144 1.300066 5 C dyz
57 -1.291080 2 C dyz 97 1.235476 4 C s
173 1.020756 6 C dyz 127 1.005556 5 C px
Vector 278 Occ=0.000000D+00 E= 3.751992D+00
MO Center= 2.0D-01, -1.1D-01, -3.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -3.109093 3 C s 54 3.005504 2 C dxy
102 -2.959498 4 C px 132 2.292857 5 C py
69 2.216442 3 C px 130 2.171016 5 C s
41 1.970436 2 C py 43 -1.892575 2 C s
111 -1.878469 4 C dxx 141 1.793328 5 C dxy
Vector 279 Occ=0.000000D+00 E= 3.828930D+00
MO Center= -2.3D-01, 4.6D-01, 2.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 18.102155 6 C s 126 -17.785368 5 C s
39 17.333270 2 C s 184 -16.972421 7 C s
97 14.952549 4 C s 68 -14.742977 3 C s
40 6.444871 2 C px 127 6.070080 5 C px
70 5.707144 3 C py 99 -5.715319 4 C py
Vector 280 Occ=0.000000D+00 E= 3.839984D+00
MO Center= -3.6D-01, 2.6D+00, 7.5D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.917771 6 C s 126 -1.890930 5 C s
39 1.757889 2 C s 184 -1.583358 7 C s
68 -1.532122 3 C s 97 1.309391 4 C s
275 -0.851196 10 O s 346 0.814574 14 H pz
336 0.779056 13 H pz 349 -0.678824 14 H pz
Vector 281 Occ=0.000000D+00 E= 3.855820D+00
MO Center= 7.0D-02, 3.8D-01, 2.6D-04, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -10.084081 6 C s 126 9.975433 5 C s
39 -8.686670 2 C s 68 8.024282 3 C s
184 7.768238 7 C s 97 -7.406643 4 C s
127 -5.336277 5 C px 112 -4.717401 4 C dxy
72 4.682517 3 C s 157 -4.656660 6 C py
Vector 282 Occ=0.000000D+00 E= 3.886150D+00
MO Center= -7.8D-01, 2.0D+00, 1.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.976875 2 C s 101 -0.941473 4 C s
336 0.790113 13 H pz 86 0.768774 3 C dyz
339 -0.737572 13 H pz 112 -0.642149 4 C dxy
155 -0.641410 6 C s 346 -0.644486 14 H pz
349 0.614632 14 H pz 73 0.583530 3 C px
Vector 283 Occ=0.000000D+00 E= 3.899809D+00
MO Center= -4.4D-01, 1.6D-01, 8.3D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -2.843300 5 C s 101 2.692658 4 C s
83 2.417300 3 C dxy 72 2.268485 3 C s
112 2.214008 4 C dxy 43 -2.061511 2 C s
39 1.926400 2 C s 155 1.931764 6 C s
199 -1.789012 7 C dxy 300 -1.612975 11 O s
Vector 284 Occ=0.000000D+00 E= 3.908285D+00
MO Center= 1.7D-01, 8.6D-01, 2.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.177824 4 C s 43 -3.360635 2 C s
72 2.992528 3 C s 83 2.644976 3 C dxy
199 -2.168541 7 C dxy 112 2.002481 4 C dxy
126 -2.010644 5 C s 45 -1.919295 2 C py
300 -1.751615 11 O s 130 -1.703325 5 C s
Vector 285 Occ=0.000000D+00 E= 3.917077D+00
MO Center= -1.8D+00, 1.1D+00, 2.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.313954 3 C s 101 5.725922 4 C s
130 -5.087420 5 C s 132 -3.662301 5 C py
43 -3.483215 2 C s 184 3.463819 7 C s
159 -3.430003 6 C s 10 -2.504072 1 O s
39 -2.483667 2 C s 68 -2.453711 3 C s
Vector 286 Occ=0.000000D+00 E= 3.961376D+00
MO Center= -1.0D+00, 9.2D-01, 1.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.848514 3 C s 184 5.130642 7 C s
39 -4.756984 2 C s 97 -4.327882 4 C s
155 -4.296233 6 C s 64 -4.172464 3 C s
331 3.546554 13 H s 82 -2.818618 3 C dxx
70 -2.745988 3 C py 85 -2.750905 3 C dyy
Vector 287 Occ=0.000000D+00 E= 3.975190D+00
MO Center= -4.5D-01, 9.3D-01, 7.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.091666 7 C s 97 -4.244505 4 C s
341 -3.411690 14 H s 180 -3.250580 7 C s
351 2.986543 15 H s 93 2.755173 4 C s
112 2.723213 4 C dxy 114 2.592628 4 C dyy
155 -2.592427 6 C s 201 -2.576742 7 C dyy
Vector 288 Occ=0.000000D+00 E= 4.011094D+00
MO Center= -2.5D-01, 9.0D-01, 6.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.893356 5 C s 155 -6.699486 6 C s
83 3.293091 3 C dxy 97 -3.290990 4 C s
72 3.199950 3 C s 68 2.836397 3 C s
331 2.730812 13 H s 157 -2.594652 6 C py
127 -2.242149 5 C px 53 2.196370 2 C dxx
Vector 289 Occ=0.000000D+00 E= 4.036067D+00
MO Center= -2.2D-01, 6.6D-01, 4.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.339884 4 C s 68 -5.910430 3 C s
126 -5.036027 5 C s 43 4.689383 2 C s
351 3.932485 15 H s 341 3.870716 14 H s
101 -3.635327 4 C s 114 -3.548198 4 C dyy
112 -3.464595 4 C dxy 331 -3.435746 13 H s
Vector 290 Occ=0.000000D+00 E= 4.070335D+00
MO Center= -1.2D+00, 6.3D-01, 1.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.610635 2 C s 101 -4.513073 4 C s
73 3.358845 3 C px 155 3.083405 6 C s
39 -2.530856 2 C s 45 2.182854 2 C py
102 2.123470 4 C px 130 -1.763041 5 C s
170 -1.703931 6 C dxy 184 1.621391 7 C s
Vector 291 Occ=0.000000D+00 E= 4.118106D+00
MO Center= -3.3D-01, 1.2D+00, 6.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -8.717133 3 C s 39 8.276227 2 C s
184 -3.652218 7 C s 35 -3.072201 2 C s
72 2.820192 3 C s 40 2.801965 2 C px
97 2.382812 4 C s 83 2.248116 3 C dxy
56 -2.115568 2 C dyy 70 2.082480 3 C py
Vector 292 Occ=0.000000D+00 E= 4.143359D+00
MO Center= 3.1D-01, 8.1D-01, -5.4D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.623929 3 C s 130 -3.831545 5 C s
102 3.306440 4 C px 180 2.656349 7 C s
132 -2.603459 5 C py 151 -2.431655 6 C s
169 -2.334951 6 C dxx 184 -2.344313 7 C s
85 2.304779 3 C dyy 201 2.237238 7 C dyy
Vector 293 Occ=0.000000D+00 E= 4.147539D+00
MO Center= 6.6D-01, 1.1D+00, -4.6D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.193361 3 C s 97 -8.116130 4 C s
43 6.190724 2 C s 101 -6.196285 4 C s
39 -5.359106 2 C s 184 4.212588 7 C s
64 -4.083585 3 C s 102 4.070269 4 C px
73 3.964140 3 C px 126 3.930661 5 C s
Vector 294 Occ=0.000000D+00 E= 4.189785D+00
MO Center= -2.6D-01, 5.6D-01, 5.9D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.611900 4 C s 43 6.151740 2 C s
101 -5.853854 4 C s 112 5.021647 4 C dxy
126 -4.559146 5 C s 155 -3.962868 6 C s
341 -3.842062 14 H s 184 3.806243 7 C s
73 3.624855 3 C px 83 3.552505 3 C dxy
Vector 295 Occ=0.000000D+00 E= 4.208812D+00
MO Center= -9.1D-01, 2.1D+00, 1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 6.241543 4 C px 155 -6.148174 6 C s
69 5.664180 3 C px 97 -5.159229 4 C s
128 -4.746682 5 C py 68 4.322833 3 C s
10 -3.320978 1 O s 101 3.043530 4 C s
126 2.905576 5 C s 93 2.630027 4 C s
Vector 296 Occ=0.000000D+00 E= 4.226600D+00
MO Center= -6.9D-01, 1.3D+00, 1.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.577916 7 C s 41 5.079994 2 C py
69 4.017159 3 C px 98 3.615326 4 C px
300 2.999304 11 O s 39 -2.784389 2 C s
127 -2.766638 5 C px 186 2.422634 7 C py
155 -2.197775 6 C s 185 -2.118758 7 C px
Vector 297 Occ=0.000000D+00 E= 4.297410D+00
MO Center= 2.4D-02, -2.4D-01, 1.7D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.429644 2 C dyy 127 3.354631 5 C px
97 2.848501 4 C s 156 -2.581637 6 C px
199 2.573762 7 C dxy 126 -2.246122 5 C s
39 -2.136222 2 C s 35 2.098064 2 C s
72 -2.044529 3 C s 198 -2.027974 7 C dxx
Vector 298 Occ=0.000000D+00 E= 4.381474D+00
MO Center= -5.6D-01, -5.9D-01, 8.0D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 7.908419 6 C px 185 7.632835 7 C px
128 6.826597 5 C py 41 -6.564412 2 C py
72 5.228205 3 C s 130 -4.251061 5 C s
69 -4.083529 3 C px 155 -4.019568 6 C s
98 -3.749416 4 C px 102 3.512614 4 C px
Vector 299 Occ=0.000000D+00 E= 4.486294D+00
MO Center= -2.0D-01, 5.9D-01, 3.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 -6.768090 5 C dyy 170 6.647871 6 C dxy
56 6.567723 2 C dyy 199 5.859621 7 C dxy
126 5.726959 5 C s 64 -5.662376 3 C s
93 5.683680 4 C s 169 5.611228 6 C dxx
111 5.343459 4 C dxx 39 -5.283526 2 C s
Vector 300 Occ=0.000000D+00 E= 4.541982D+00
MO Center= -4.0D-01, 4.6D-01, 6.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.220812 7 C s 199 4.521854 7 C dxy
331 4.460030 13 H s 351 -4.346799 15 H s
39 -3.551610 2 C s 126 3.551774 5 C s
170 3.195858 6 C dxy 97 -3.041941 4 C s
85 -2.809161 3 C dyy 83 2.722354 3 C dxy
Vector 301 Occ=0.000000D+00 E= 4.620559D+00
MO Center= 4.8D-01, -4.1D-01, -7.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.202797 4 C dxy 97 3.071074 4 C s
213 2.815047 8 N s 341 -2.379976 14 H s
169 -2.011469 6 C dxx 180 2.013995 7 C s
143 1.890361 5 C dyy 184 -1.897564 7 C s
198 1.779278 7 C dxx 172 -1.626680 6 C dyy
Vector 302 Occ=0.000000D+00 E= 4.693782D+00
MO Center= -5.7D-02, 3.8D-01, -9.6D-05, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.216641 4 C s 184 -3.360777 7 C s
68 -3.226805 3 C s 127 3.241308 5 C px
341 -3.126318 14 H s 112 2.832475 4 C dxy
331 2.732834 13 H s 155 2.684470 6 C s
114 2.587724 4 C dyy 40 2.562990 2 C px
Vector 303 Occ=0.000000D+00 E= 4.757204D+00
MO Center= 2.3D-01, -4.9D-01, -3.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.199437 5 C s 184 4.002897 7 C s
213 -4.006029 8 N s 157 -3.058306 6 C py
97 -2.656546 4 C s 39 -2.367979 2 C s
68 2.155876 3 C s 127 -1.970739 5 C px
186 1.979488 7 C py 43 1.821503 2 C s
Vector 304 Occ=0.000000D+00 E= 4.794734D+00
MO Center= 8.9D-01, -1.7D+00, -1.5D-01, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.585142 7 C s 156 3.439625 6 C px
126 -2.519039 5 C s 128 2.144433 5 C py
39 -2.038940 2 C s 185 2.025231 7 C px
225 1.543466 8 N dyz 231 -1.498110 8 N dyz
40 -1.462982 2 C px 68 1.369396 3 C s
Vector 305 Occ=0.000000D+00 E= 4.822806D+00
MO Center= 1.0D-01, -5.3D-02, -2.1D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 2.979484 7 C dxy 43 2.919239 2 C s
170 2.724359 6 C dxy 102 2.565065 4 C px
72 2.361976 3 C s 351 -1.955110 15 H s
39 1.817004 2 C s 132 -1.793045 5 C py
157 1.748030 6 C py 41 -1.724038 2 C py
Vector 306 Occ=0.000000D+00 E= 4.879653D+00
MO Center= 4.1D-01, -4.5D-01, -6.6D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.261773 3 C s 126 1.183929 5 C s
155 -0.993250 6 C s 130 -0.961844 5 C s
102 0.912467 4 C px 299 0.881303 11 O pz
68 0.839927 3 C s 133 -0.793306 5 C pz
9 0.778522 1 O pz 295 -0.707085 11 O pz
Vector 307 Occ=0.000000D+00 E= 4.911492D+00
MO Center= -2.0D+00, 2.5D-01, 2.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.368206 1 O pz 275 1.335916 10 O s
72 -1.274865 3 C s 246 -1.256948 9 O s
5 -1.086370 1 O pz 218 1.048137 8 N px
46 -1.011924 2 C pz 13 -0.994777 1 O pz
132 0.870633 5 C py 102 -0.835154 4 C px
Vector 308 Occ=0.000000D+00 E= 4.925822D+00
MO Center= 1.3D+00, -1.5D+00, -7.7D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.570837 8 N px 275 1.485098 10 O s
43 -1.361658 2 C s 101 1.338537 4 C s
246 -1.108153 9 O s 126 -0.964569 5 C s
219 0.967657 8 N py 102 -0.957764 4 C px
162 0.908520 6 C pz 132 0.890142 5 C py
Vector 309 Occ=0.000000D+00 E= 4.929121D+00
MO Center= 9.5D-01, -2.0D+00, -6.8D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.824579 3 C s 217 3.468105 8 N s
130 -3.326131 5 C s 161 2.274028 6 C py
160 -2.258488 6 C px 246 -2.266386 9 O s
132 -2.244538 5 C py 159 -2.080534 6 C s
102 1.995220 4 C px 73 1.945763 3 C px
Vector 310 Occ=0.000000D+00 E= 4.949976D+00
MO Center= 1.6D+00, -1.1D+00, -4.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.022500 3 C s 130 -3.297462 5 C s
101 3.211553 4 C s 132 -2.494356 5 C py
159 -2.458330 6 C s 217 2.224308 8 N s
275 -2.016261 10 O s 43 -1.926054 2 C s
45 -1.705325 2 C py 188 -1.707949 7 C s
Vector 311 Occ=0.000000D+00 E= 4.979897D+00
MO Center= -9.2D-01, -2.0D-01, 1.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.114485 2 C s 54 1.769172 2 C dxy
101 -1.764884 4 C s 64 -1.487889 3 C s
190 -1.464664 7 C py 182 1.396707 7 C py
73 1.317682 3 C px 85 -1.323818 3 C dyy
37 1.276396 2 C py 102 1.246293 4 C px
Vector 312 Occ=0.000000D+00 E= 5.010588D+00
MO Center= 7.4D-01, -9.9D-01, -1.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -3.488703 8 N s 170 3.437786 6 C dxy
213 2.418433 8 N s 157 2.151538 6 C py
199 2.091073 7 C dxy 83 -1.994087 3 C dxy
246 1.983696 9 O s 72 1.907542 3 C s
43 1.853677 2 C s 351 -1.729102 15 H s
Vector 313 Occ=0.000000D+00 E= 5.018754D+00
MO Center= -2.1D-01, 1.3D+00, 4.6D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.679824 3 C dxy 112 2.646777 4 C dxy
72 2.442398 3 C s 184 -2.090467 7 C s
130 -1.981814 5 C s 102 1.920412 4 C px
341 -1.841053 14 H s 331 1.790579 13 H s
132 -1.765659 5 C py 85 -1.731479 3 C dyy
Vector 314 Occ=0.000000D+00 E= 5.143772D+00
MO Center= 1.5D-01, 4.3D-01, -3.7D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -3.646486 8 N s 170 3.609106 6 C dxy
141 -3.131730 5 C dxy 124 3.100810 5 C py
184 2.948678 7 C s 126 2.878887 5 C s
155 -2.835226 6 C s 199 2.546163 7 C dxy
156 2.351367 6 C px 128 2.198069 5 C py
Vector 315 Occ=0.000000D+00 E= 5.167174D+00
MO Center= 1.2D-01, -7.4D-01, -2.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.288032 8 N s 126 -3.846218 5 C s
217 -3.472046 8 N s 169 -3.265878 6 C dxx
184 -3.188521 7 C s 155 2.985394 6 C s
151 -2.837726 6 C s 157 2.636675 6 C py
97 2.379656 4 C s 170 -2.262334 6 C dxy
Vector 316 Occ=0.000000D+00 E= 5.343741D+00
MO Center= 1.1D+00, -1.8D+00, -3.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.694567 5 C s 213 -3.328297 8 N s
228 3.288169 8 N dxy 157 -3.250675 6 C py
155 -2.603664 6 C s 215 -2.550903 8 N py
184 2.413049 7 C s 172 1.912093 6 C dyy
151 1.888687 6 C s 156 1.823937 6 C px
Vector 317 Occ=0.000000D+00 E= 5.366653D+00
MO Center= 7.5D-01, -1.8D+00, -2.7D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.115704 7 C s 170 -2.394336 6 C dxy
169 2.338348 6 C dxx 127 -1.998581 5 C px
155 -1.950395 6 C s 157 -1.918456 6 C py
180 -1.907728 7 C s 230 -1.874970 8 N dyy
97 -1.812205 4 C s 213 -1.804601 8 N s
Vector 318 Occ=0.000000D+00 E= 5.586985D+00
MO Center= -1.9D+00, 8.4D-01, 2.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.425586 7 C s 40 -2.099296 2 C px
53 -1.916363 2 C dxx 83 -1.534064 3 C dxy
199 1.516745 7 C dxy 8 1.499723 1 O py
331 -1.246545 13 H s 39 -1.220484 2 C s
127 1.148561 5 C px 101 1.132022 4 C s
Vector 319 Occ=0.000000D+00 E= 5.660401D+00
MO Center= 1.1D+00, 8.3D-01, -1.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.921193 6 C s 184 -5.885622 7 C s
126 -4.298440 5 C s 157 3.791873 6 C py
127 3.712779 5 C px 97 3.497140 4 C s
39 3.140735 2 C s 186 -3.062691 7 C py
68 -2.981234 3 C s 170 -2.705530 6 C dxy
Vector 320 Occ=0.000000D+00 E= 6.014432D+00
MO Center= -8.0D-01, 7.3D-01, 1.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.259720 3 C s 101 3.628754 4 C s
130 -2.888679 5 C s 43 -2.627342 2 C s
155 -2.275053 6 C s 132 -2.082382 5 C py
127 -1.916807 5 C px 45 -1.903492 2 C py
97 -1.874488 4 C s 213 -1.810745 8 N s
Vector 321 Occ=0.000000D+00 E= 6.079301D+00
MO Center= -1.5D-01, 4.7D-01, 2.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.040049 3 C s 112 -2.965386 4 C dxy
83 -2.939476 3 C dxy 97 -2.899187 4 C s
199 2.548559 7 C dxy 56 2.375891 2 C dyy
184 2.352344 7 C s 143 -2.206277 5 C dyy
170 2.184780 6 C dxy 155 -1.806853 6 C s
Vector 322 Occ=0.000000D+00 E= 6.094251D+00
MO Center= 1.1D+00, -1.6D+00, -1.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.943541 4 C s 184 -2.757847 7 C s
155 2.556703 6 C s 170 -2.519907 6 C dxy
126 -2.404307 5 C s 143 2.383496 5 C dyy
68 -2.244850 3 C s 39 2.114279 2 C s
213 -1.969054 8 N s 112 1.887371 4 C dxy
Vector 323 Occ=0.000000D+00 E= 6.268949D+00
MO Center= 1.1D+00, -2.1D+00, -2.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 1.709263 8 N px 212 -1.577022 8 N pz
258 1.338746 9 O dxz 246 -1.318469 9 O s
275 1.293290 10 O s 239 1.262205 9 O px
269 1.017259 10 O py 231 1.005429 8 N dyz
289 -0.994375 10 O dyz 241 -0.972754 9 O pz
Vector 324 Occ=0.000000D+00 E= 6.625865D+00
MO Center= 1.0D+00, -2.3D+00, -6.9D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -1.346440 7 C s 39 1.257679 2 C s
157 1.253947 6 C py 126 -1.227597 5 C s
213 1.130969 8 N s 186 -0.837639 7 C py
254 0.782602 9 O dyz 97 0.771735 4 C s
127 0.764061 5 C px 251 0.758526 9 O dxy
Vector 325 Occ=0.000000D+00 E= 6.664672D+00
MO Center= 1.3D+00, -2.1D+00, -3.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.576022 3 C s 130 -1.313258 5 C s
254 -1.163217 9 O dyz 156 1.143567 6 C px
126 -0.987023 5 C s 102 0.885035 4 C px
251 -0.884899 9 O dxy 132 -0.875166 5 C py
184 0.859602 7 C s 73 0.787362 3 C px
Vector 326 Occ=0.000000D+00 E= 6.703208D+00
MO Center= 1.4D+00, -2.1D+00, -3.9D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.822450 8 N s 213 1.250370 8 N s
157 1.187406 6 C py 72 -1.118321 3 C s
156 -1.036504 6 C px 184 -0.932439 7 C s
253 -0.755820 9 O dyy 161 0.751484 6 C py
215 0.736471 8 N py 281 0.736545 10 O dxz
Vector 327 Occ=0.000000D+00 E= 6.709827D+00
MO Center= 9.9D-01, -2.3D+00, -5.0D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.120043 7 C s 39 -1.669814 2 C s
72 -1.142740 3 C s 280 1.084176 10 O dxy
214 -1.050999 8 N px 242 0.992494 9 O s
186 0.947480 7 C py 216 0.938630 8 N pz
126 -0.910140 5 C s 271 -0.888679 10 O s
Vector 328 Occ=0.000000D+00 E= 6.735332D+00
MO Center= -1.3D+00, 6.7D-01, 2.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.595721 1 O dyz 312 1.105841 11 O dyz
28 -0.966985 1 O dyz 318 -0.670634 11 O dyz
72 0.431887 3 C s 57 0.354881 2 C dyz
102 0.334514 4 C px 130 -0.333366 5 C s
132 -0.300873 5 C py 217 0.299205 8 N s
Vector 329 Occ=0.000000D+00 E= 6.756170D+00
MO Center= 4.9D-01, 7.1D-01, -4.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
312 1.578088 11 O dyz 22 -1.136392 1 O dyz
318 -0.982015 11 O dyz 72 0.772786 3 C s
28 0.705015 1 O dyz 130 -0.576179 5 C s
144 0.492275 5 C dyz 132 -0.476946 5 C py
102 0.464666 4 C px 57 -0.388147 2 C dyz
Vector 330 Occ=0.000000D+00 E= 6.800475D+00
MO Center= -2.0D+00, 7.2D-01, 2.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.711783 1 O dxz 26 -1.132693 1 O dxz
310 -0.895905 11 O dxz 55 -0.624717 2 C dxz
316 0.591326 11 O dxz 142 0.325897 5 C dxz
184 0.295588 7 C s 13 -0.270715 1 O pz
18 0.227804 1 O dxx 23 -0.228140 1 O dzz
Vector 331 Occ=0.000000D+00 E= 6.818220D+00
MO Center= 1.2D+00, -1.7D+00, -1.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.914098 2 C s 170 -0.838478 6 C dxy
283 -0.814028 10 O dyz 280 -0.787080 10 O dxy
184 -0.731385 7 C s 310 0.715251 11 O dxz
213 0.709427 8 N s 289 0.613776 10 O dyz
250 -0.600499 9 O dxx 199 -0.556024 7 C dxy
Vector 332 Occ=0.000000D+00 E= 6.823244D+00
MO Center= 1.2D+00, 2.3D-01, -1.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 1.574002 11 O dxz 316 -1.074364 11 O dxz
20 0.825734 1 O dxz 142 -0.743621 5 C dxz
170 0.570102 6 C dxy 26 -0.566472 1 O dxz
155 0.407223 6 C s 199 0.404636 7 C dxy
72 0.379289 3 C s 55 -0.369971 2 C dxz
Vector 333 Occ=0.000000D+00 E= 6.861813D+00
MO Center= 1.1D+00, -2.3D+00, -1.7D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.260436 5 C s 156 -2.165213 6 C px
184 -1.871271 7 C s 128 -1.434925 5 C py
157 -1.425382 6 C py 72 1.113075 3 C s
185 -1.084947 7 C px 101 0.896352 4 C s
214 0.878943 8 N px 280 0.758964 10 O dxy
Vector 334 Occ=0.000000D+00 E= 6.909063D+00
MO Center= 1.2D+00, -2.2D+00, -2.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.931212 7 C s 156 1.585596 6 C px
126 -1.006361 5 C s 128 0.912589 5 C py
251 -0.911470 9 O dxy 185 0.865385 7 C px
281 -0.865644 10 O dxz 101 -0.736004 4 C s
254 0.727144 9 O dyz 157 0.707726 6 C py
Vector 335 Occ=0.000000D+00 E= 7.044787D+00
MO Center= 1.2D+00, -2.2D+00, -2.0D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.282196 8 N s 157 1.798442 6 C py
215 1.761993 8 N py 184 -1.148860 7 C s
251 -1.080278 9 O dxy 126 -1.036057 5 C s
257 1.008682 9 O dxy 156 -0.944195 6 C px
186 -0.925994 7 C py 39 0.868599 2 C s
Vector 336 Occ=0.000000D+00 E= 7.102958D+00
MO Center= -1.5D+00, 6.9D-01, 2.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.062961 1 O s 101 -2.587671 4 C s
72 -2.429450 3 C s 300 2.135635 11 O s
54 1.874864 2 C dxy 43 1.781914 2 C s
12 1.654642 1 O py 184 -1.634712 7 C s
130 1.436287 5 C s 141 -1.359552 5 C dxy
Vector 337 Occ=0.000000D+00 E= 7.157594D+00
MO Center= 6.6D-01, 6.8D-01, -7.4D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.211043 11 O s 155 -3.409442 6 C s
72 -2.882749 3 C s 184 2.772067 7 C s
10 -2.442189 1 O s 141 -2.181388 5 C dxy
302 1.950973 11 O py 130 1.917177 5 C s
132 1.916945 5 C py 98 1.784978 4 C px
Vector 338 Occ=0.000000D+00 E= 7.239046D+00
MO Center= -6.0D-01, -4.6D-01, -7.0D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.735158 1 O s 242 3.065781 9 O s
72 -2.400678 3 C s 40 1.979612 2 C px
68 -1.905814 3 C s 271 -1.709590 10 O s
35 -1.696439 2 C s 130 1.687782 5 C s
101 -1.609438 4 C s 214 -1.520130 8 N px
Vector 339 Occ=0.000000D+00 E= 7.240514D+00
MO Center= 3.8D-01, -1.2D+00, 1.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.859054 11 O s 271 3.543705 10 O s
10 3.187879 1 O s 72 -2.458373 3 C s
127 -2.231874 5 C px 242 -2.118844 9 O s
126 2.018495 5 C s 155 -1.926349 6 C s
213 -1.802728 8 N s 214 1.792465 8 N px
Vector 340 Occ=0.000000D+00 E= 7.255018D+00
MO Center= 3.8D-01, 3.8D-01, -1.0D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 -4.473861 11 O s 10 4.153550 1 O s
68 -3.817870 3 C s 155 3.823783 6 C s
97 3.751474 4 C s 184 -3.666521 7 C s
39 2.381721 2 C s 35 -2.195591 2 C s
122 2.065684 5 C s 126 -2.070805 5 C s
Vector 341 Occ=0.000000D+00 E= 7.280901D+00
MO Center= 1.3D+00, -1.5D+00, -1.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.211739 11 O s 127 -3.647948 5 C px
97 -3.385665 4 C s 126 3.198470 5 C s
157 -3.120260 6 C py 217 -3.039745 8 N s
271 -3.028901 10 O s 184 2.964085 7 C s
242 -2.636027 9 O s 215 -2.527500 8 N py
Vector 342 Occ=0.000000D+00 E= 7.356737D+00
MO Center= -1.6D+00, 7.0D-01, 2.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.104306 1 O px 127 -1.917867 5 C px
40 1.863855 2 C px 68 -1.766677 3 C s
53 -1.623387 2 C dxx 97 -1.532043 4 C s
10 1.483344 1 O s 126 1.468398 5 C s
301 -1.458980 11 O px 300 1.398622 11 O s
Vector 343 Occ=0.000000D+00 E= 7.374223D+00
MO Center= 7.7D-01, 6.0D-01, -1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.215605 4 C s 68 -2.697285 3 C s
72 -2.541544 3 C s 43 -2.250066 2 C s
127 2.232521 5 C px 130 2.155506 5 C s
102 -2.099754 4 C px 301 2.054175 11 O px
184 -1.962192 7 C s 73 -1.829071 3 C px
Vector 344 Occ=0.000000D+00 E= 8.475543D+00
MO Center= -4.8D-01, 1.1D+00, 7.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.809618 3 C s 39 3.375036 2 C s
93 3.290706 4 C s 180 2.944822 7 C s
122 2.660716 5 C s 217 -2.468331 8 N s
35 2.432756 2 C s 126 2.391690 5 C s
97 2.375174 4 C s 155 2.337746 6 C s
Vector 345 Occ=0.000000D+00 E= 8.582595D+00
MO Center= -4.4D-01, 7.9D-01, 7.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.188364 2 C s 126 -4.055829 5 C s
93 -3.552087 4 C s 180 3.523582 7 C s
35 3.334688 2 C s 122 -3.201786 5 C s
52 -1.752420 2 C dzz 47 -1.741140 2 C dxx
140 1.740462 5 C dxx 50 -1.720540 2 C dyy
Vector 346 Occ=0.000000D+00 E= 8.588238D+00
MO Center= -3.0D-01, 5.7D-01, 4.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.094697 6 C s 155 3.799171 6 C s
64 -3.611035 3 C s 217 -2.880640 8 N s
180 2.783191 7 C s 68 -2.687060 3 C s
122 2.169567 5 C s 168 -2.001523 6 C dzz
163 -1.977322 6 C dxx 166 -1.980144 6 C dyy
Vector 347 Occ=0.000000D+00 E= 8.787873D+00
MO Center= -4.3D-01, 7.5D-01, 6.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.326162 5 C s 39 5.626162 2 C s
155 -4.427067 6 C s 68 -3.696981 3 C s
35 3.176911 2 C s 122 2.908884 5 C s
151 -2.297847 6 C s 53 -2.179972 2 C dxx
64 -2.176125 3 C s 97 -2.099263 4 C s
Vector 348 Occ=0.000000D+00 E= 8.805447D+00
MO Center= -4.1D-01, 8.5D-01, 6.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.701902 4 C s 184 5.392209 7 C s
68 -4.470767 3 C s 155 -3.985204 6 C s
180 3.150867 7 C s 93 3.096319 4 C s
43 2.690382 2 C s 64 -2.473764 3 C s
101 -2.353237 4 C s 151 -2.319128 6 C s
Vector 349 Occ=0.000000D+00 E= 8.929293D+00
MO Center= -4.5D-01, 6.9D-01, 7.1D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.708182 7 C s 39 7.526089 2 C s
155 7.529938 6 C s 126 -7.341270 5 C s
97 7.211969 4 C s 68 -7.039862 3 C s
180 -2.199877 7 C s 151 1.969059 6 C s
93 1.880577 4 C s 64 -1.839802 3 C s
Vector 350 Occ=0.000000D+00 E= 1.258423D+01
MO Center= 9.2D-01, -1.7D+00, -1.5D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 6.866879 8 N s 213 6.872221 8 N s
221 -3.219358 8 N dxx 224 -3.228679 8 N dyy
226 -3.234921 8 N dzz 227 -2.642633 8 N dxx
230 -2.615573 8 N dyy 232 -2.591542 8 N dzz
205 -1.849449 8 N s 217 -1.164806 8 N s
Vector 351 Occ=0.000000D+00 E= 1.759667D+01
MO Center= -1.6D+00, -2.5D-01, 2.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.055515 1 O s 10 5.403320 1 O s
267 -3.185402 10 O s 217 -3.005254 8 N s
238 -2.904564 9 O s 271 -2.829697 10 O s
242 -2.669752 9 O s 18 -2.643583 1 O dxx
21 -2.630693 1 O dyy 23 -2.641632 1 O dzz
Vector 352 Occ=0.000000D+00 E= 1.762291D+01
MO Center= -2.9D-01, -1.2D+00, -1.8D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.732685 8 N s 238 4.515716 9 O s
6 4.475015 1 O s 242 4.179551 9 O s
267 4.169506 10 O s 10 3.989621 1 O s
271 3.878289 10 O s 246 -3.358898 9 O s
275 -3.141711 10 O s 72 3.015885 3 C s
Vector 353 Occ=0.000000D+00 E= 1.765394D+01
MO Center= 2.2D+00, 6.6D-01, -2.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 7.331895 11 O s 300 7.202879 11 O s
126 3.934154 5 C s 155 -3.284946 6 C s
308 -3.246292 11 O dxx 313 -3.238897 11 O dzz
311 -3.220555 11 O dyy 97 -3.085459 4 C s
317 -2.788854 11 O dyy 319 -2.790437 11 O dzz
Vector 354 Occ=0.000000D+00 E= 1.782228D+01
MO Center= 1.2D+00, -2.2D+00, -2.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.457490 9 O s 275 -6.471881 10 O s
271 5.757811 10 O s 242 -5.726848 9 O s
238 -5.237995 9 O s 267 5.245912 10 O s
218 -3.246289 8 N px 220 2.956245 8 N pz
250 2.347458 9 O dxx 253 2.341309 9 O dyy
Vector 355 Occ=0.000000D+00 E= 3.453889D+01
MO Center= -4.4D-01, 1.1D+00, 7.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.498398 4 C s 39 4.097432 2 C s
64 3.441001 3 C s 155 3.437235 6 C s
93 3.281280 4 C s 180 2.921780 7 C s
101 -2.865046 4 C s 43 2.703996 2 C s
217 -2.643036 8 N s 89 -2.495933 4 C s
Vector 356 Occ=0.000000D+00 E= 3.548479D+01
MO Center= -8.8D-01, 1.2D+00, 1.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.827014 3 C s 184 -5.576122 7 C s
97 -4.830229 4 C s 64 4.068951 3 C s
155 3.484001 6 C s 60 -3.376154 3 C s
43 -2.951347 2 C s 85 -2.814303 3 C dyy
180 -2.786371 7 C s 176 2.483550 7 C s
Vector 357 Occ=0.000000D+00 E= 3.563605D+01
MO Center= -7.2D-01, 1.2D+00, 1.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.957469 2 C s 97 -4.264054 4 C s
126 3.875732 5 C s 35 3.591246 2 C s
93 -3.381962 4 C s 31 -3.130026 2 C s
68 -2.962703 3 C s 53 -2.607751 2 C dxx
89 2.595465 4 C s 184 -2.337667 7 C s
Vector 358 Occ=0.000000D+00 E= 3.570946D+01
MO Center= 1.2D-01, 4.1D-01, -7.4D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.654949 5 C s 155 -5.245646 6 C s
180 -4.084988 7 C s 122 3.541588 5 C s
118 -3.088286 5 C s 93 2.748445 4 C s
176 2.608309 7 C s 143 -2.497695 5 C dyy
140 -2.477300 5 C dxx 145 -2.117029 5 C dzz
Vector 359 Occ=0.000000D+00 E= 3.587269D+01
MO Center= -2.7D-01, 2.4D-01, 3.9D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.989518 6 C s 39 4.662727 2 C s
151 -4.464973 6 C s 35 3.418139 2 C s
147 3.261108 6 C s 122 -3.036524 5 C s
217 2.719708 8 N s 172 2.577316 6 C dyy
31 -2.517019 2 C s 169 2.092018 6 C dxx
Vector 360 Occ=0.000000D+00 E= 3.629852D+01
MO Center= -3.0D-01, 5.1D-01, 4.9D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.902204 6 C s 126 4.578425 5 C s
184 4.550826 7 C s 39 -3.683729 2 C s
97 -3.372279 4 C s 180 3.275517 7 C s
151 -3.253237 6 C s 122 2.866823 5 C s
68 2.795981 3 C s 93 -2.753059 4 C s
Vector 361 Occ=0.000000D+00 E= 5.060974D+01
MO Center= 9.2D-01, -1.7D+00, -1.5D-01, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.822615 8 N s 209 5.564227 8 N s
205 -4.501827 8 N s 230 -2.739349 8 N dyy
227 -2.716599 8 N dxx 204 2.647920 8 N s
226 -2.653021 8 N dzz 232 -2.646913 8 N dzz
221 -2.630609 8 N dxx 224 -2.631479 8 N dyy
Vector 362 Occ=0.000000D+00 E= 6.692423D+01
MO Center= 8.1D-01, -2.0D+00, -1.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.065196 8 N s 271 4.803260 10 O s
242 4.681385 9 O s 275 -3.961808 10 O s
246 -3.906782 9 O s 267 3.606545 10 O s
238 3.500722 9 O s 263 -3.006485 10 O s
234 -2.917068 9 O s 72 2.838656 3 C s
Vector 363 Occ=0.000000D+00 E= 6.710762D+01
MO Center= -2.4D+00, 5.1D-01, 3.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.343559 1 O s 6 4.846777 1 O s
2 -4.018373 1 O s 14 -3.072846 1 O s
217 3.081091 8 N s 43 2.789473 2 C s
39 2.600917 2 C s 1 2.496901 1 O s
24 -2.397866 1 O dxx 27 -2.353110 1 O dyy
Vector 364 Occ=0.000000D+00 E= 6.735455D+01
MO Center= 1.9D+00, 7.3D-01, -2.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.416670 11 O s 296 4.982122 11 O s
126 4.497044 5 C s 292 -4.215622 11 O s
155 -3.872938 6 C s 97 -3.790121 4 C s
127 -3.181555 5 C px 68 3.099376 3 C s
184 2.997291 7 C s 304 -2.828901 11 O s
Vector 365 Occ=0.000000D+00 E= 6.769935D+01
MO Center= 1.1D+00, -2.2D+00, -1.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -7.381420 10 O s 246 7.225786 9 O s
271 6.016899 10 O s 242 -5.930422 9 O s
218 -3.701783 8 N px 267 3.665963 10 O s
238 -3.610643 9 O s 220 3.374651 8 N pz
263 -3.142700 10 O s 234 3.096220 9 O s
center of mass
--------------
x = 0.04174984 y = -0.10109330 z = -0.00862084
moments of inertia (a.u.)
------------------
1384.837814096448 458.408455016682 262.035598328994
458.408455016682 1619.071032695206 -54.283559011796
262.035598328994 -54.283559011796 2840.793520825665
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 -0.707805 -0.424717 -0.424717 0.141630
1 0 1 0 2.623906 1.579048 1.579048 -0.534189
1 0 0 1 0.173911 0.104093 0.104093 -0.034275
2 2 0 0 -43.820936 -429.146827 -429.146827 814.472719
2 1 1 0 2.361090 117.218191 117.218191 -232.075293
2 1 0 1 1.010040 68.854946 68.854946 -136.699852
2 0 2 0 -43.833899 -369.926041 -369.926041 696.018183
2 0 1 1 0.561616 -13.820314 -13.820314 28.202244
2 0 0 2 -48.779279 -45.151871 -45.151871 41.524462
Line search:
step= 1.00 grad=-1.3D-04 hess= 7.5D-05 energy= -586.755961 mode=downhill
new step= 0.89 predicted energy= -586.755962
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 2
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -3.17249604 0.72328317 0.43534073
2 C 6.0000 -1.81326584 0.78508021 0.25610386
3 C 6.0000 -1.10383740 1.99058670 0.16527206
4 C 6.0000 0.27679435 1.98011700 -0.01738946
5 C 6.0000 0.99418941 0.78060194 -0.13118002
6 C 6.0000 0.26050034 -0.42002746 -0.04032815
7 C 6.0000 -1.11956962 -0.41945456 0.16529911
8 N 7.0000 0.91808585 -1.73512885 -0.15308658
9 O 8.0000 1.90932123 -1.82094773 -0.88291914
10 O 8.0000 0.41343134 -2.67341252 0.47879191
11 O 8.0000 2.34774268 0.75729754 -0.28247038
12 H 1.0000 -3.52820048 1.62524358 0.48422522
13 H 1.0000 -1.62923635 2.94510688 0.24033553
14 H 1.0000 0.81900904 2.92661477 -0.07407786
15 H 1.0000 -1.64349164 -1.36927614 0.25106650
16 H 1.0000 2.67633932 1.67022149 -0.22451334
Atomic Mass
-----------
O 15.994910
C 12.000000
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 596.7409318884
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.1396168545 -0.5230851411 -0.0339406746
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 369
number of shells: 151
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 18.0 434
C 0.70 49 15.0 434
N 0.65 49 16.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 764
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.77443E-07
Largest S eigenvalue : 8.57451E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
6.77D-07 1.86D-06 6.25D-06 8.57D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Time after variat. SCF: 1172.2
Time prior to 1st pass: 1172.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250574
Stack Space remaining (MW): 62.26 62256852
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -586.7559618388 -1.18D+03 1.29D-05 5.30D-06 1199.5
d= 0,ls=0.0,diis 2 -586.7559623380 -4.99D-07 3.86D-06 1.00D-06 1227.0
Total DFT energy = -586.755962338047
One electron energy = -1984.667765452474
Coulomb energy = 876.121262172640
Exchange-Corr. energy = -74.950390946603
Nuclear repulsion energy = 596.740931888391
Numeric. integr. density = 79.999991235506
Total iterative time = 54.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.881115D+01
MO Center= 2.3D+00, 7.6D-01, -2.8D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.553295 11 O s 292 0.461800 11 O s
300 0.047649 11 O s 126 0.029437 5 C s
155 -0.026163 6 C s
Vector 2 Occ=2.000000D+00 E=-1.880702D+01
MO Center= -3.2D+00, 7.2D-01, 4.4D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.553288 1 O s 2 0.461856 1 O s
10 0.043388 1 O s
Vector 3 Occ=2.000000D+00 E=-1.878254D+01
MO Center= 1.9D+00, -1.8D+00, -8.8D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.553238 9 O s 234 0.461892 9 O s
246 -0.054055 9 O s 242 0.047990 9 O s
217 0.036040 8 N s
Vector 4 Occ=2.000000D+00 E=-1.878175D+01
MO Center= 4.1D-01, -2.7D+00, 4.8D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.553241 10 O s 263 0.461889 10 O s
275 -0.053891 10 O s 271 0.047881 10 O s
217 0.035938 8 N s 72 0.027975 3 C s
Vector 5 Occ=2.000000D+00 E=-1.420986D+01
MO Center= 9.2D-01, -1.7D+00, -1.5D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.559855 8 N s 205 0.455965 8 N s
213 0.053861 8 N s 209 0.027304 8 N s
Vector 6 Occ=2.000000D+00 E=-9.984292D+00
MO Center= 9.9D-01, 7.8D-01, -1.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565883 5 C s 118 0.450589 5 C s
126 0.057578 5 C s 122 0.040709 5 C s
Vector 7 Occ=2.000000D+00 E=-9.973870D+00
MO Center= -1.8D+00, 7.9D-01, 2.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565873 2 C s 31 0.450629 2 C s
39 0.071331 2 C s 35 0.037061 2 C s
53 -0.025415 2 C dxx
Vector 8 Occ=2.000000D+00 E=-9.959770D+00
MO Center= 2.6D-01, -4.2D-01, -4.0D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565842 6 C s 147 0.450450 6 C s
155 0.061264 6 C s 151 0.037962 6 C s
217 -0.028903 8 N s 172 -0.025829 6 C dyy
Vector 9 Occ=2.000000D+00 E=-9.925776D+00
MO Center= -1.1D+00, 2.0D+00, 1.6D-01, r^2= 8.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.556894 3 C s 60 0.443628 3 C s
88 0.099744 4 C s 89 0.079555 4 C s
68 0.043685 3 C s 64 0.042940 3 C s
155 0.027448 6 C s
Vector 10 Occ=2.000000D+00 E=-9.924644D+00
MO Center= 2.3D-01, 2.0D+00, -1.2D-02, r^2= 8.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.556909 4 C s 89 0.443614 4 C s
59 -0.099836 3 C s 60 -0.079427 3 C s
97 0.046485 4 C s 93 0.040536 4 C s
184 0.031302 7 C s
Vector 11 Occ=2.000000D+00 E=-9.918377D+00
MO Center= -1.1D+00, -4.2D-01, 1.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565770 7 C s 176 0.450547 7 C s
180 0.046096 7 C s 101 -0.038927 4 C s
43 0.036300 2 C s 97 0.035533 4 C s
184 0.031913 7 C s
Vector 12 Occ=2.000000D+00 E=-1.128626D+00
MO Center= 1.0D+00, -2.0D+00, -1.8D-01, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.397912 8 N s 238 0.266003 9 O s
267 0.259633 10 O s 242 0.147347 9 O s
271 0.144609 10 O s 213 0.143366 8 N s
205 -0.139176 8 N s 204 -0.093456 8 N s
217 0.090405 8 N s 234 -0.090628 9 O s
Vector 13 Occ=2.000000D+00 E=-1.004530D+00
MO Center= 2.1D+00, 8.7D-01, -2.3D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.498952 11 O s 300 0.336411 11 O s
292 -0.168512 11 O s 126 0.158876 5 C s
122 0.144958 5 C s 155 -0.115775 6 C s
291 -0.110499 11 O s 127 -0.092847 5 C px
97 -0.088630 4 C s 360 0.085766 16 H s
Vector 14 Occ=2.000000D+00 E=-9.971421D-01
MO Center= -2.9D+00, 8.7D-01, 4.0D-01, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.504727 1 O s 10 0.331510 1 O s
2 -0.169979 1 O s 35 0.144925 2 C s
39 0.117136 2 C s 1 -0.111499 1 O s
320 0.087319 12 H s 184 -0.079198 7 C s
36 -0.072721 2 C px 68 -0.068034 3 C s
Vector 15 Occ=2.000000D+00 E=-9.655493D-01
MO Center= 1.1D+00, -2.0D+00, -1.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.355768 9 O s 267 -0.356584 10 O s
271 -0.234173 10 O s 242 0.231690 9 O s
210 0.145178 8 N px 212 -0.131204 8 N pz
234 -0.119556 9 O s 263 0.119979 10 O s
206 0.101649 8 N px 208 -0.091670 8 N pz
Vector 16 Occ=2.000000D+00 E=-8.150787D-01
MO Center= -2.2D-01, 4.4D-01, 3.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.265608 6 C s 180 0.207265 7 C s
93 0.177877 4 C s 122 0.178157 5 C s
64 0.175211 3 C s 35 0.157819 2 C s
296 -0.105456 11 O s 147 -0.095742 6 C s
6 -0.090194 1 O s 184 0.080365 7 C s
Vector 17 Occ=2.000000D+00 E=-7.429445D-01
MO Center= -4.0D-02, 3.2D-01, 6.9D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.257854 6 C s 64 0.246134 3 C s
93 0.223470 4 C s 211 -0.132297 8 N py
209 -0.129443 8 N s 267 0.122816 10 O s
35 0.121557 2 C s 238 0.116143 9 O s
217 0.114335 8 N s 271 0.097795 10 O s
Vector 18 Occ=2.000000D+00 E=-7.015925D-01
MO Center= -5.8D-01, 6.5D-01, 9.0D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.264716 2 C s 180 0.256451 7 C s
122 -0.241253 5 C s 93 -0.204805 4 C s
296 0.113769 11 O s 6 -0.109995 1 O s
184 0.101483 7 C s 176 -0.094732 7 C s
31 -0.091012 2 C s 43 -0.083537 2 C s
Vector 19 Occ=2.000000D+00 E=-6.470861D-01
MO Center= 1.0D-02, 2.2D-01, 1.7D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.263699 3 C s 122 -0.217039 5 C s
209 0.215676 8 N s 180 -0.155199 7 C s
267 -0.145410 10 O s 238 -0.141461 9 O s
153 -0.132815 6 C py 213 0.130820 8 N s
271 -0.127729 10 O s 211 0.126820 8 N py
Vector 20 Occ=2.000000D+00 E=-5.988777D-01
MO Center= 2.8D-01, 8.2D-01, -1.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.220456 4 C s 180 0.181205 7 C s
35 -0.175840 2 C s 122 -0.147222 5 C s
97 0.129929 4 C s 297 0.125117 11 O px
298 0.121476 11 O py 124 0.119631 5 C py
152 -0.107519 6 C px 361 0.100192 16 H s
Vector 21 Occ=2.000000D+00 E=-5.740733D-01
MO Center= -1.2D+00, 4.8D-01, 1.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.176456 8 N s 7 0.174613 1 O px
151 -0.137873 6 C s 8 -0.136951 1 O py
35 0.129839 2 C s 11 0.122327 1 O px
93 0.121904 4 C s 321 -0.122318 12 H s
3 0.119653 1 O px 64 -0.119183 3 C s
Vector 22 Occ=2.000000D+00 E=-5.271367D-01
MO Center= 5.7D-01, 5.5D-01, -6.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.210632 3 C s 297 -0.163349 11 O px
130 -0.159479 5 C s 102 0.153404 4 C px
123 0.152196 5 C px 184 0.136424 7 C s
298 -0.135253 11 O py 180 0.121998 7 C s
301 -0.117142 11 O px 132 -0.115465 5 C py
Vector 23 Occ=2.000000D+00 E=-5.085702D-01
MO Center= 1.7D-01, -6.2D-01, 3.5D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -0.202296 10 O s 267 -0.195618 10 O s
209 0.193805 8 N s 242 -0.169981 9 O s
238 -0.168819 9 O s 151 -0.152668 6 C s
297 -0.140225 11 O px 7 -0.138449 1 O px
101 -0.129963 4 C s 211 -0.120726 8 N py
Vector 24 Occ=2.000000D+00 E=-4.883543D-01
MO Center= 3.4D-01, -3.6D-01, -9.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.203789 4 C s 72 0.180055 3 C s
210 0.177550 8 N px 212 0.159539 8 N pz
43 -0.146575 2 C s 241 0.127191 9 O pz
124 -0.118518 5 C py 65 0.114819 3 C px
206 0.115303 8 N px 37 -0.110939 2 C py
Vector 25 Occ=2.000000D+00 E=-4.744477D-01
MO Center= 3.9D-01, -6.2D-01, -8.5D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.199065 8 N pz 72 0.184674 3 C s
211 0.155383 8 N py 239 0.141982 9 O px
130 -0.131531 5 C s 270 0.131520 10 O pz
208 0.130119 8 N pz 216 0.120191 8 N pz
242 0.120075 9 O s 238 0.118553 9 O s
Vector 26 Occ=2.000000D+00 E=-4.635764D-01
MO Center= -1.4D-01, -7.6D-01, 1.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 0.203189 10 O s 267 0.180920 10 O s
212 -0.159906 8 N pz 269 -0.135427 10 O py
211 0.131770 8 N py 242 -0.112943 9 O s
36 0.108744 2 C px 7 -0.107116 1 O px
208 -0.104021 8 N pz 268 -0.104466 10 O px
Vector 27 Occ=2.000000D+00 E=-4.523927D-01
MO Center= 4.9D-01, -7.5D-01, -1.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -0.203155 9 O s 210 0.200788 8 N px
238 -0.168806 9 O s 271 0.161396 10 O s
241 0.143220 9 O pz 269 -0.133980 10 O py
206 0.131082 8 N px 267 0.130490 10 O s
239 -0.126337 9 O px 65 -0.118034 3 C px
Vector 28 Occ=2.000000D+00 E=-4.186347D-01
MO Center= -2.3D-01, 1.1D+00, 5.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.206164 4 C py 341 0.188154 14 H s
91 0.144170 4 C py 182 0.141868 7 C py
340 0.142309 14 H s 351 -0.138735 15 H s
122 -0.118111 5 C s 64 -0.113950 3 C s
151 0.112352 6 C s 181 0.111367 7 C px
Vector 29 Occ=2.000000D+00 E=-4.033590D-01
MO Center= -5.0D-01, 5.4D-01, 5.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.176621 7 C px 152 0.164214 6 C px
177 -0.126545 7 C px 37 -0.123333 2 C py
331 0.119197 13 H s 7 -0.114399 1 O px
148 0.114889 6 C px 66 0.113262 3 C py
65 -0.098162 3 C px 122 0.090808 5 C s
Vector 30 Occ=2.000000D+00 E=-3.995058D-01
MO Center= -1.4D-01, 6.9D-01, 2.7D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
299 0.174324 11 O pz 125 0.173013 5 C pz
38 0.153371 2 C pz 9 0.145633 1 O pz
303 0.146282 11 O pz 13 0.123343 1 O pz
295 0.118489 11 O pz 96 0.114149 4 C pz
121 0.109987 5 C pz 67 0.108387 3 C pz
Vector 31 Occ=2.000000D+00 E=-3.874463D-01
MO Center= -7.7D-01, 4.1D-01, 1.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.188598 1 O py 10 -0.169577 1 O s
351 0.153351 15 H s 297 0.143304 11 O px
12 0.139658 1 O py 298 -0.136853 11 O py
6 -0.133635 1 O s 4 0.131626 1 O py
182 -0.127160 7 C py 186 -0.127512 7 C py
Vector 32 Occ=2.000000D+00 E=-3.712358D-01
MO Center= -6.0D-01, 7.7D-01, 9.3D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.240065 1 O pz 299 -0.227431 11 O pz
13 0.206413 1 O pz 303 -0.193803 11 O pz
38 0.172332 2 C pz 5 0.163530 1 O pz
295 -0.154868 11 O pz 125 -0.148205 5 C pz
34 0.111123 2 C pz 121 -0.096058 5 C pz
Vector 33 Occ=2.000000D+00 E=-3.462122D-01
MO Center= 5.2D-01, 9.4D-01, -4.8D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 0.232181 11 O py 101 -0.187636 4 C s
302 0.178328 11 O py 300 -0.175482 11 O s
72 -0.166767 3 C s 294 0.161551 11 O py
297 -0.156702 11 O px 94 -0.153666 4 C px
8 0.146455 1 O py 65 0.146007 3 C px
Vector 34 Occ=2.000000D+00 E=-3.378967D-01
MO Center= -1.4D+00, 8.5D-01, 2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.185538 1 O py 72 -0.179267 3 C s
37 -0.169297 2 C py 10 -0.159008 1 O s
41 -0.154857 2 C py 66 0.155580 3 C py
12 0.144158 1 O py 182 0.135382 7 C py
130 0.132845 5 C s 4 0.129881 1 O py
Vector 35 Occ=2.000000D+00 E=-2.983879D-01
MO Center= -3.5D-01, 6.4D-01, 5.9D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.242240 1 O pz 299 0.242279 11 O pz
13 0.214904 1 O pz 303 0.213811 11 O pz
5 0.165248 1 O pz 295 0.165148 11 O pz
154 -0.138599 6 C pz 183 -0.121856 7 C pz
96 -0.116746 4 C pz 67 -0.113600 3 C pz
Vector 36 Occ=2.000000D+00 E=-2.761275D-01
MO Center= 1.1D+00, -2.2D+00, -2.0D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.380150 3 C s 130 -0.300641 5 C s
241 0.247680 9 O pz 270 -0.248139 10 O pz
217 0.232752 8 N s 274 -0.218156 10 O pz
245 0.216366 9 O pz 159 -0.206848 6 C s
132 -0.204914 5 C py 239 0.192521 9 O px
Vector 37 Occ=2.000000D+00 E=-2.707585D-01
MO Center= -1.6D-01, 1.6D-01, 1.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.192123 3 C pz 96 0.188998 4 C pz
154 -0.182005 6 C pz 268 0.177808 10 O px
272 0.158265 10 O px 183 -0.150890 7 C pz
71 0.148679 3 C pz 100 0.147066 4 C pz
158 -0.142846 6 C pz 63 0.124284 3 C pz
Vector 38 Occ=2.000000D+00 E=-2.594992D-01
MO Center= 1.0D+00, -1.8D+00, -2.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.277306 9 O py 244 0.249224 9 O py
269 0.235014 10 O py 273 0.201738 10 O py
217 -0.197254 8 N s 236 0.193824 9 O py
265 0.166485 10 O py 153 0.120749 6 C py
268 -0.113523 10 O px 272 -0.111889 10 O px
Vector 39 Occ=2.000000D+00 E=-2.380496D-01
MO Center= 8.8D-01, -1.7D+00, -1.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.291225 9 O py 244 0.267816 9 O py
268 0.206421 10 O px 236 0.200132 9 O py
272 0.180268 10 O px 270 -0.161756 10 O pz
264 0.143400 10 O px 273 -0.140258 10 O py
274 -0.137254 10 O pz 269 -0.132127 10 O py
Vector 40 Occ=2.000000D+00 E=-2.101402D-01
MO Center= -4.5D-01, 7.0D-01, 6.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.205173 1 O pz 299 -0.195912 11 O pz
13 0.193246 1 O pz 38 -0.183947 2 C pz
303 -0.184699 11 O pz 125 0.181429 5 C pz
42 -0.166087 2 C pz 129 0.164408 5 C pz
5 0.140308 1 O pz 183 -0.135721 7 C pz
Vector 41 Occ=0.000000D+00 E=-1.207032D-01
MO Center= 6.2D-01, -1.2D+00, -1.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.326023 3 C s 216 -0.244706 8 N pz
212 -0.229537 8 N pz 130 -0.215174 5 C s
245 0.194723 9 O pz 274 0.188322 10 O pz
214 -0.186723 8 N px 241 0.184057 9 O pz
270 0.176001 10 O pz 210 -0.172943 8 N px
Vector 42 Occ=0.000000D+00 E=-6.403770D-02
MO Center= -7.6D-02, 5.4D-01, 2.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.437675 4 C pz 162 -0.340317 6 C pz
100 0.327366 4 C pz 191 0.317688 7 C pz
75 -0.299215 3 C pz 187 0.279749 7 C pz
96 0.237309 4 C pz 220 0.228995 8 N pz
217 -0.219983 8 N s 71 -0.212695 3 C pz
Vector 43 Occ=0.000000D+00 E=-4.134634D-02
MO Center= -1.9D-01, 1.3D+00, 2.1D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.628292 8 N s 343 -0.600399 14 H s
43 0.575892 2 C s 333 -0.563837 13 H s
130 0.406445 5 C s 161 0.400098 6 C py
74 0.387309 3 C py 101 -0.379747 4 C s
103 0.378617 4 C py 363 -0.377836 16 H s
Vector 44 Occ=0.000000D+00 E=-3.929145D-02
MO Center= -1.3D+00, 2.1D+00, 3.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.224447 2 C s 333 -1.073014 13 H s
343 -0.887081 14 H s 74 0.792455 3 C py
102 0.663587 4 C px 72 0.651556 3 C s
161 0.596730 6 C py 101 -0.565959 4 C s
323 -0.530525 12 H s 45 0.464325 2 C py
Vector 45 Occ=0.000000D+00 E=-3.465709D-02
MO Center= 1.4D-01, 2.3D+00, 9.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.694846 2 C s 101 -1.684728 4 C s
72 1.336732 3 C s 103 -1.174046 4 C py
343 1.106429 14 H s 130 -1.087991 5 C s
74 0.980700 3 C py 73 0.943915 3 C px
102 0.828135 4 C px 363 0.704333 16 H s
Vector 46 Occ=0.000000D+00 E=-9.223147D-03
MO Center= -3.4D-01, 2.7D+00, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.462177 4 C s 72 2.420163 3 C s
333 -1.749982 13 H s 343 -1.683642 14 H s
217 -1.049611 8 N s 43 -0.983990 2 C s
73 -0.893927 3 C px 323 0.844185 12 H s
102 0.826825 4 C px 363 0.782807 16 H s
Vector 47 Occ=0.000000D+00 E= 8.605224D-03
MO Center= -1.2D+00, -1.1D+00, 9.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 -3.648440 15 H s 43 3.355317 2 C s
190 -3.123023 7 C py 102 3.063976 4 C px
101 -2.914643 4 C s 161 2.786522 6 C py
217 2.430319 8 N s 132 -2.035089 5 C py
45 1.768813 2 C py 189 -1.723306 7 C px
Vector 48 Occ=0.000000D+00 E= 2.159823D-02
MO Center= -8.6D-01, 6.6D-01, 1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.881598 3 C s 130 -4.225240 5 C s
217 3.723797 8 N s 333 -3.573626 13 H s
102 3.246199 4 C px 74 2.802327 3 C py
353 2.455263 15 H s 132 -2.252373 5 C py
159 -2.263065 6 C s 161 1.905233 6 C py
Vector 49 Occ=0.000000D+00 E= 3.349139D-02
MO Center= -2.8D-01, 2.1D+00, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.914236 14 H s 103 -4.609187 4 C py
333 -3.950354 13 H s 72 3.438816 3 C s
101 -3.063639 4 C s 74 3.046717 3 C py
43 2.597830 2 C s 130 -2.011856 5 C s
363 -1.686401 16 H s 73 1.494399 3 C px
Vector 50 Occ=0.000000D+00 E= 3.845632D-02
MO Center= -5.5D-01, 1.6D+00, 3.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 1.311103 9 O s 72 1.145089 3 C s
162 -1.052455 6 C pz 220 0.938500 8 N pz
218 -0.900677 8 N px 275 -0.837603 10 O s
133 0.792542 5 C pz 343 0.735842 14 H s
43 0.728502 2 C s 75 0.695390 3 C pz
Vector 51 Occ=0.000000D+00 E= 5.549339D-02
MO Center= -1.9D-01, 9.8D-01, 2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.221170 3 C s 130 -2.856700 5 C s
159 -2.213405 6 C s 101 2.107334 4 C s
217 1.843077 8 N s 160 -1.778555 6 C px
132 -1.681862 5 C py 43 -1.642173 2 C s
104 -1.615955 4 C pz 188 -1.535610 7 C s
Vector 52 Occ=0.000000D+00 E= 5.800068D-02
MO Center= -2.5D-01, -3.8D-01, -1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.022151 3 C s 130 -6.395989 5 C s
159 -4.226215 6 C s 102 3.884502 4 C px
132 -3.857092 5 C py 161 3.593911 6 C py
44 -3.552418 2 C px 160 -3.210245 6 C px
73 3.155808 3 C px 333 2.857778 13 H s
Vector 53 Occ=0.000000D+00 E= 6.185013D-02
MO Center= -8.9D-01, 2.1D+00, 2.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.287961 5 C s 43 2.178732 2 C s
73 -2.029327 3 C px 323 -2.023326 12 H s
159 1.954767 6 C s 343 -1.957960 14 H s
188 1.943880 7 C s 45 1.833820 2 C py
102 1.809057 4 C px 333 -1.756244 13 H s
Vector 54 Occ=0.000000D+00 E= 6.909109D-02
MO Center= 6.5D-01, 1.1D+00, -5.9D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.784003 4 C s 43 -4.678537 2 C s
44 -3.944675 2 C px 74 -3.474445 3 C py
363 3.242508 16 H s 102 -3.142296 4 C px
353 -2.898050 15 H s 73 -2.689409 3 C px
190 -2.584735 7 C py 323 -2.490330 12 H s
Vector 55 Occ=0.000000D+00 E= 7.188364D-02
MO Center= -3.2D-01, 4.5D-01, 1.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.952807 3 C s 102 1.919743 4 C px
132 -1.686626 5 C py 130 -1.665326 5 C s
75 -1.187803 3 C pz 343 -0.951058 14 H s
161 0.882977 6 C py 159 -0.827030 6 C s
133 0.819514 5 C pz 101 0.790010 4 C s
Vector 56 Occ=0.000000D+00 E= 8.092358D-02
MO Center= -9.7D-01, 1.5D+00, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.004789 3 C s 102 9.080467 4 C px
130 -8.580481 5 C s 73 6.182757 3 C px
132 -6.197810 5 C py 43 5.807368 2 C s
343 -5.225119 14 H s 159 -3.806427 6 C s
323 2.213913 12 H s 161 1.999481 6 C py
Vector 57 Occ=0.000000D+00 E= 9.254468D-02
MO Center= -8.9D-01, 2.5D+00, 4.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 5.917420 13 H s 101 -5.356012 4 C s
161 -4.660135 6 C py 73 3.852691 3 C px
217 -3.783727 8 N s 74 -3.482161 3 C py
43 3.189276 2 C s 103 -2.854165 4 C py
343 2.292785 14 H s 130 -2.202488 5 C s
Vector 58 Occ=0.000000D+00 E= 9.459829D-02
MO Center= -2.2D-01, 6.1D-01, 3.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.251901 2 C s 102 9.762196 4 C px
101 -9.479585 4 C s 72 8.586021 3 C s
73 8.579401 3 C px 130 -7.903940 5 C s
132 -4.863325 5 C py 343 -4.230127 14 H s
74 3.212686 3 C py 45 3.089085 2 C py
Vector 59 Occ=0.000000D+00 E= 9.777090D-02
MO Center= -6.5D-01, 7.3D-01, -1.8D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.697449 2 C pz 217 2.366633 8 N s
43 -2.133493 2 C s 133 -2.084972 5 C pz
162 1.794423 6 C pz 191 -1.775841 7 C pz
101 1.721811 4 C s 102 -1.715067 4 C px
72 -1.627500 3 C s 74 -1.518403 3 C py
Vector 60 Occ=0.000000D+00 E= 1.031799D-01
MO Center= 2.9D-01, 9.3D-01, -1.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.030159 4 C s 217 7.433786 8 N s
43 -6.262182 2 C s 131 6.258390 5 C px
72 6.185668 3 C s 74 -5.517055 3 C py
44 -5.173075 2 C px 159 -5.129814 6 C s
333 4.665576 13 H s 130 -4.317637 5 C s
Vector 61 Occ=0.000000D+00 E= 1.067709D-01
MO Center= -4.5D-01, 1.4D-02, 3.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.987873 3 C s 101 8.661948 4 C s
130 -7.369052 5 C s 132 -6.353512 5 C py
43 -4.978428 2 C s 45 -4.782701 2 C py
159 -4.642980 6 C s 74 -4.173811 3 C py
103 -4.091410 4 C py 333 3.943477 13 H s
Vector 62 Occ=0.000000D+00 E= 1.131441D-01
MO Center= -7.1D-02, 5.5D-01, -4.6D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.549958 3 C s 101 5.984597 4 C s
43 -4.969065 2 C s 130 -4.488860 5 C s
45 -4.408684 2 C py 133 -3.281944 5 C pz
132 -2.853574 5 C py 73 -2.478226 3 C px
103 -2.365290 4 C py 159 -2.234532 6 C s
Vector 63 Occ=0.000000D+00 E= 1.153451D-01
MO Center= -3.9D-01, 4.2D-01, 8.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.891886 2 C s 101 -3.310057 4 C s
162 3.004216 6 C pz 73 2.902871 3 C px
75 2.741352 3 C pz 102 2.480151 4 C px
104 -2.322309 4 C pz 46 -2.143238 2 C pz
130 -2.058274 5 C s 45 1.968512 2 C py
Vector 64 Occ=0.000000D+00 E= 1.207763D-01
MO Center= -1.1D+00, 5.9D-01, 1.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -20.872502 4 C s 43 19.580825 2 C s
72 -15.499245 3 C s 45 12.532952 2 C py
73 9.574834 3 C px 103 9.574430 4 C py
130 8.582477 5 C s 188 8.386295 7 C s
190 -7.374659 7 C py 343 -6.854468 14 H s
Vector 65 Occ=0.000000D+00 E= 1.228812D-01
MO Center= -8.6D-01, 3.8D-01, 5.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.940948 2 C s 101 -19.762542 4 C s
73 10.508497 3 C px 74 8.852349 3 C py
45 7.997568 2 C py 103 -7.436686 4 C py
353 -6.970345 15 H s 190 -6.772083 7 C py
217 6.655205 8 N s 343 5.969665 14 H s
Vector 66 Occ=0.000000D+00 E= 1.307111D-01
MO Center= 9.5D-02, 7.1D-01, -6.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.018481 3 C s 101 17.301617 4 C s
130 -12.770694 5 C s 132 -11.621837 5 C py
43 -11.054630 2 C s 159 -8.631669 6 C s
74 -7.037921 3 C py 102 6.443030 4 C px
188 -5.732737 7 C s 161 4.131947 6 C py
Vector 67 Occ=0.000000D+00 E= 1.426551D-01
MO Center= 1.9D-01, 7.3D-02, 1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.041322 3 C s 102 14.940635 4 C px
130 -12.760635 5 C s 132 -11.413842 5 C py
131 -7.996038 5 C px 343 -7.209413 14 H s
353 -5.242347 15 H s 190 -5.015724 7 C py
189 -4.986492 7 C px 159 -4.871509 6 C s
Vector 68 Occ=0.000000D+00 E= 1.461048D-01
MO Center= 1.4D-01, 3.3D-01, 5.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.997120 3 C s 101 9.185691 4 C s
132 -9.072109 5 C py 130 -8.285486 5 C s
162 -7.462680 6 C pz 159 -6.100893 6 C s
246 5.770699 9 O s 275 -5.714664 10 O s
43 -5.647210 2 C s 220 5.301236 8 N pz
Vector 69 Occ=0.000000D+00 E= 1.584611D-01
MO Center= -2.2D-01, 1.8D-01, 2.5D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.487235 3 C s 130 -15.817369 5 C s
132 -12.594939 5 C py 102 11.967047 4 C px
159 -8.865540 6 C s 75 -5.580832 3 C pz
46 5.534992 2 C pz 73 5.326578 3 C px
133 -5.342480 5 C pz 191 -5.246984 7 C pz
Vector 70 Occ=0.000000D+00 E= 1.650988D-01
MO Center= -4.0D-01, 5.1D-01, -1.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 34.251487 3 C s 130 -23.938906 5 C s
102 18.377487 4 C px 132 -16.742411 5 C py
159 -12.704716 6 C s 217 9.745293 8 N s
103 -7.420225 4 C py 101 6.860909 4 C s
188 -6.737101 7 C s 161 6.201999 6 C py
Vector 71 Occ=0.000000D+00 E= 1.681413D-01
MO Center= -4.8D-01, 4.3D-01, -4.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 34.472782 3 C s 130 -25.766313 5 C s
102 19.034584 4 C px 132 -17.339145 5 C py
73 13.998321 3 C px 159 -13.801588 6 C s
44 -9.689778 2 C px 160 -9.215737 6 C px
43 8.692351 2 C s 103 -8.520981 4 C py
Vector 72 Occ=0.000000D+00 E= 1.729008D-01
MO Center= -2.2D-02, -9.5D-02, 6.6D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.233859 2 C s 72 20.152612 3 C s
73 17.828024 3 C px 130 -16.277038 5 C s
101 -15.537067 4 C s 217 -15.460025 8 N s
102 13.261057 4 C px 103 -9.015580 4 C py
161 -8.085724 6 C py 45 7.116907 2 C py
Vector 73 Occ=0.000000D+00 E= 1.794932D-01
MO Center= -7.5D-01, 7.2D-01, 5.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.490726 3 C s 130 -22.628131 5 C s
101 22.143860 4 C s 132 -16.447966 5 C py
159 -14.339337 6 C s 43 -13.097316 2 C s
188 -11.145263 7 C s 44 -10.310055 2 C px
102 10.253436 4 C px 45 -9.425673 2 C py
Vector 74 Occ=0.000000D+00 E= 1.858442D-01
MO Center= -2.1D-01, 4.1D-01, -1.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.146552 4 C s 43 -21.861546 2 C s
73 -17.808354 3 C px 217 -14.302344 8 N s
130 13.068356 5 C s 102 -11.597130 4 C px
161 -10.819795 6 C py 72 -9.818775 3 C s
132 8.238903 5 C py 45 -7.970736 2 C py
Vector 75 Occ=0.000000D+00 E= 1.868544D-01
MO Center= 9.2D-02, 3.4D-01, -1.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 56.124183 4 C s 43 -47.073400 2 C s
45 -24.307095 2 C py 73 -21.126884 3 C px
72 20.903791 3 C s 74 -14.527912 3 C py
102 -12.950325 4 C px 131 11.654419 5 C px
159 -11.190764 6 C s 188 -10.813717 7 C s
Vector 76 Occ=0.000000D+00 E= 1.988086D-01
MO Center= 2.0D-01, -1.2D-01, -3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.349458 2 C s 101 -12.747136 4 C s
102 10.680894 4 C px 217 -10.338111 8 N s
73 9.810770 3 C px 72 8.032526 3 C s
130 -6.601122 5 C s 74 5.984348 3 C py
161 -5.633856 6 C py 275 3.357489 10 O s
Vector 77 Occ=0.000000D+00 E= 2.062124D-01
MO Center= 3.7D-02, -7.0D-01, 2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.331060 4 C s 72 9.557467 3 C s
43 -9.428290 2 C s 130 -6.910046 5 C s
74 -5.946913 3 C py 45 -5.356871 2 C py
159 -5.211216 6 C s 189 4.697238 7 C px
188 -4.125227 7 C s 44 -3.919737 2 C px
Vector 78 Occ=0.000000D+00 E= 2.095729D-01
MO Center= 4.2D-01, 4.3D-01, 1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.164322 3 C s 130 -13.257513 5 C s
101 12.781161 4 C s 217 -12.354579 8 N s
132 -10.255684 5 C py 43 -8.129499 2 C s
103 -7.531433 4 C py 45 -6.750092 2 C py
159 -6.729868 6 C s 188 -6.056002 7 C s
Vector 79 Occ=0.000000D+00 E= 2.167710D-01
MO Center= -2.4D-02, 9.0D-01, 8.9D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 44.293513 3 C s 130 -32.567441 5 C s
102 26.607989 4 C px 43 19.702074 2 C s
132 -16.909000 5 C py 103 -15.710851 4 C py
73 15.346946 3 C px 74 13.758709 3 C py
159 -13.732546 6 C s 101 -11.118727 4 C s
Vector 80 Occ=0.000000D+00 E= 2.294818D-01
MO Center= -7.6D-01, 1.2D-01, 3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.418818 4 C s 43 -15.014559 2 C s
72 13.799322 3 C s 132 -11.149869 5 C py
189 8.536898 7 C px 73 -8.087229 3 C px
44 -6.769712 2 C px 45 -6.284423 2 C py
161 6.160953 6 C py 130 -6.126287 5 C s
Vector 81 Occ=0.000000D+00 E= 2.391450D-01
MO Center= -9.7D-01, 4.2D-01, -7.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 18.463696 4 C px 43 18.229745 2 C s
72 17.122209 3 C s 73 15.198560 3 C px
130 -15.244500 5 C s 132 -11.282463 5 C py
101 -11.223611 4 C s 45 5.962062 2 C py
343 -5.972018 14 H s 217 -4.761889 8 N s
Vector 82 Occ=0.000000D+00 E= 2.474858D-01
MO Center= -1.8D-01, -2.8D-01, -1.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 9.775675 6 C px 44 8.899770 2 C px
218 -8.786227 8 N px 246 7.736098 9 O s
102 7.295155 4 C px 189 -7.174656 7 C px
217 -6.178296 8 N s 275 -5.558310 10 O s
343 -5.250753 14 H s 333 4.983265 13 H s
Vector 83 Occ=0.000000D+00 E= 2.485451D-01
MO Center= -7.9D-01, 1.8D-01, 2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 39.388167 2 C s 72 39.406163 3 C s
102 30.322694 4 C px 101 -29.640586 4 C s
130 -29.523187 5 C s 73 28.667831 3 C px
132 -19.487224 5 C py 103 -16.015811 4 C py
74 14.361899 3 C py 190 -12.907837 7 C py
Vector 84 Occ=0.000000D+00 E= 2.543257D-01
MO Center= -2.6D-01, 8.0D-01, -4.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.242445 2 C s 101 -24.848595 4 C s
73 23.298875 3 C px 102 21.923124 4 C px
130 -18.114292 5 C s 72 16.752996 3 C s
45 10.108244 2 C py 132 -6.364133 5 C py
74 5.707754 3 C py 103 -5.646879 4 C py
Vector 85 Occ=0.000000D+00 E= 2.607080D-01
MO Center= -2.6D-01, 5.0D-01, -1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 56.494510 3 C s 130 -37.254094 5 C s
132 -29.933985 5 C py 101 29.018198 4 C s
102 22.439380 4 C px 159 -21.319568 6 C s
45 -14.202045 2 C py 188 -13.822977 7 C s
43 -11.392363 2 C s 160 -10.554968 6 C px
Vector 86 Occ=0.000000D+00 E= 2.707827D-01
MO Center= 1.0D+00, 4.9D-01, -3.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 6.345721 5 C pz 162 -5.228291 6 C pz
72 4.113330 3 C s 46 -3.956313 2 C pz
101 3.836886 4 C s 191 3.634321 7 C pz
104 -3.540000 4 C pz 132 -3.544976 5 C py
44 3.055509 2 C px 217 2.961265 8 N s
Vector 87 Occ=0.000000D+00 E= 2.764906D-01
MO Center= 1.1D+00, -7.5D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.456230 2 C s 101 -23.829905 4 C s
102 18.473316 4 C px 72 17.645466 3 C s
130 -17.011027 5 C s 73 16.569360 3 C px
217 11.810482 8 N s 74 9.920567 3 C py
103 -8.647916 4 C py 159 -7.434249 6 C s
Vector 88 Occ=0.000000D+00 E= 2.862408D-01
MO Center= 3.2D-01, -6.2D-01, 4.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -14.254846 4 C s 43 13.292674 2 C s
74 10.893453 3 C py 217 -7.168970 8 N s
219 -6.597545 8 N py 102 5.737190 4 C px
159 5.639919 6 C s 162 -5.564720 6 C pz
246 5.375637 9 O s 333 -5.009458 13 H s
Vector 89 Occ=0.000000D+00 E= 2.920506D-01
MO Center= 2.2D-01, 6.5D-01, -6.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 12.738582 4 C py 343 -8.976592 14 H s
102 7.922317 4 C px 161 6.672832 6 C py
43 5.428885 2 C s 44 5.341441 2 C px
132 -5.044213 5 C py 162 5.025635 6 C pz
97 4.582022 4 C s 188 4.524895 7 C s
Vector 90 Occ=0.000000D+00 E= 2.976619D-01
MO Center= -3.1D-01, -3.2D-01, -1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -12.630091 3 C s 45 12.162858 2 C py
101 -11.895725 4 C s 43 11.705119 2 C s
190 -10.420343 7 C py 103 9.313042 4 C py
130 7.409651 5 C s 74 -6.473429 3 C py
73 6.389466 3 C px 189 -6.245198 7 C px
Vector 91 Occ=0.000000D+00 E= 2.979725D-01
MO Center= -3.4D-01, 3.7D-01, 2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.448236 4 C s 72 22.842245 3 C s
43 -21.974660 2 C s 130 -15.795148 5 C s
45 -14.204473 2 C py 132 -13.429338 5 C py
159 -11.332504 6 C s 188 -10.477558 7 C s
189 5.817407 7 C px 44 -5.726153 2 C px
Vector 92 Occ=0.000000D+00 E= 3.063393D-01
MO Center= 5.2D-01, -5.8D-01, -3.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.727104 2 C s 101 -20.125910 4 C s
73 15.915182 3 C px 102 14.995322 4 C px
72 12.977653 3 C s 130 -10.196211 5 C s
45 9.623801 2 C py 190 -8.565375 7 C py
132 -7.946072 5 C py 103 -7.058710 4 C py
Vector 93 Occ=0.000000D+00 E= 3.145279D-01
MO Center= 3.3D-01, -4.1D-01, -1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.450507 3 C s 101 24.455233 4 C s
130 -24.005596 5 C s 132 -18.228095 5 C py
159 -16.610206 6 C s 160 -14.317586 6 C px
43 -13.028223 2 C s 74 -11.589139 3 C py
189 10.916243 7 C px 44 -10.071354 2 C px
Vector 94 Occ=0.000000D+00 E= 3.196850D-01
MO Center= -1.1D-01, -1.3D-01, 6.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.573022 2 C s 73 10.066566 3 C px
101 -10.054409 4 C s 130 -9.308219 5 C s
72 7.235173 3 C s 45 6.979592 2 C py
102 6.742906 4 C px 132 -6.531101 5 C py
131 6.462922 5 C px 14 -5.738949 1 O s
Vector 95 Occ=0.000000D+00 E= 3.267794D-01
MO Center= 6.5D-01, -6.5D-01, -3.2D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 24.012771 3 C s 132 -18.480259 5 C py
130 -16.851864 5 C s 102 12.641876 4 C px
159 -10.646234 6 C s 161 9.837082 6 C py
73 7.684247 3 C px 190 -6.244592 7 C py
131 5.945306 5 C px 188 -5.351530 7 C s
Vector 96 Occ=0.000000D+00 E= 3.290114D-01
MO Center= -6.7D-01, -2.7D-01, -1.8D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.882020 3 C s 130 -7.827404 5 C s
73 7.712640 3 C px 132 -7.429372 5 C py
14 -6.356694 1 O s 43 6.172884 2 C s
102 5.920435 4 C px 304 -5.309010 11 O s
44 -4.373379 2 C px 159 -4.051841 6 C s
Vector 97 Occ=0.000000D+00 E= 3.466109D-01
MO Center= 8.3D-01, -2.1D-01, -1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 24.366772 3 C s 102 19.223633 4 C px
130 -18.328776 5 C s 43 15.677833 2 C s
132 -14.082868 5 C py 73 10.785087 3 C px
304 8.364667 11 O s 131 -8.312148 5 C px
101 -8.100087 4 C s 189 -7.034330 7 C px
Vector 98 Occ=0.000000D+00 E= 3.470871D-01
MO Center= -2.9D-01, -7.1D-01, 4.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 44.328485 4 C s 72 35.968482 3 C s
43 -33.910851 2 C s 130 -21.640808 5 C s
45 -19.010327 2 C py 159 -17.321871 6 C s
132 -15.435032 5 C py 160 -12.939506 6 C px
188 -12.842182 7 C s 189 11.714785 7 C px
Vector 99 Occ=0.000000D+00 E= 3.526766D-01
MO Center= -8.7D-02, -5.7D-01, 2.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.167962 3 C s 130 -21.689465 5 C s
132 -17.788942 5 C py 102 13.849237 4 C px
101 13.551846 4 C s 159 -11.585565 6 C s
189 10.428703 7 C px 160 -9.147215 6 C px
44 -7.068466 2 C px 188 -6.839624 7 C s
Vector 100 Occ=0.000000D+00 E= 3.618282D-01
MO Center= 7.1D-01, -9.1D-01, -2.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.264609 3 C s 130 -16.348906 5 C s
102 13.291755 4 C px 132 -11.679096 5 C py
73 9.489381 3 C px 217 -9.286931 8 N s
159 -7.308268 6 C s 43 6.818133 2 C s
189 6.616422 7 C px 246 5.110911 9 O s
Vector 101 Occ=0.000000D+00 E= 3.839406D-01
MO Center= 8.8D-01, -1.1D-01, -6.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.704567 2 C s 101 -19.944034 4 C s
217 -17.564288 8 N s 72 15.957645 3 C s
102 15.924662 4 C px 73 15.687308 3 C px
130 -14.875916 5 C s 275 10.774498 10 O s
304 10.571689 11 O s 131 -9.136805 5 C px
Vector 102 Occ=0.000000D+00 E= 3.862302D-01
MO Center= -8.9D-01, 1.7D-03, 1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.571774 3 C s 130 -22.242891 5 C s
217 20.609253 8 N s 73 18.807750 3 C px
43 18.407558 2 C s 102 16.074362 4 C px
160 -15.323678 6 C px 44 -14.989781 2 C px
132 -14.525054 5 C py 189 13.557098 7 C px
Vector 103 Occ=0.000000D+00 E= 4.107273D-01
MO Center= -2.0D-01, 1.2D+00, 1.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.025371 3 C s 101 16.976543 4 C s
217 15.355942 8 N s 43 -11.994110 2 C s
130 -11.137993 5 C s 132 -10.025353 5 C py
275 -7.960791 10 O s 159 -7.870621 6 C s
45 -7.147689 2 C py 188 -6.394645 7 C s
Vector 104 Occ=0.000000D+00 E= 4.273020D-01
MO Center= -6.0D-02, 2.8D-01, -1.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 27.240874 8 N s 161 13.786621 6 C py
246 -11.171190 9 O s 160 -10.712124 6 C px
159 -6.590890 6 C s 275 -6.387053 10 O s
184 -6.114364 7 C s 155 -6.012452 6 C s
132 -5.827988 5 C py 130 -5.609134 5 C s
Vector 105 Occ=0.000000D+00 E= 4.333515D-01
MO Center= -8.7D-01, 1.0D+00, 1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.874412 3 C s 43 -9.412527 2 C s
101 8.840903 4 C s 130 -7.908946 5 C s
45 -7.858618 2 C py 44 7.351146 2 C px
103 -7.337239 4 C py 68 -7.263944 3 C s
73 -7.266071 3 C px 14 7.074296 1 O s
Vector 106 Occ=0.000000D+00 E= 4.404375D-01
MO Center= -3.0D-01, 1.1D+00, 8.1D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 9.084927 8 N s 246 -6.456827 9 O s
101 6.168267 4 C s 160 -6.051543 6 C px
161 5.295704 6 C py 218 4.590781 8 N px
190 -4.473655 7 C py 72 4.391185 3 C s
43 -3.805916 2 C s 184 -3.697162 7 C s
Vector 107 Occ=0.000000D+00 E= 4.456561D-01
MO Center= -3.6D-01, 8.8D-01, 1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.660493 4 C s 304 8.416210 11 O s
43 -7.497919 2 C s 72 7.332715 3 C s
74 -7.264697 3 C py 184 7.190678 7 C s
130 -6.958321 5 C s 246 6.835410 9 O s
97 -6.686548 4 C s 188 -6.344206 7 C s
Vector 108 Occ=0.000000D+00 E= 4.619517D-01
MO Center= 3.7D-01, 4.3D-01, -1.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.483574 4 C s 72 16.031135 3 C s
43 -14.125889 2 C s 132 -9.466787 5 C py
217 9.236032 8 N s 45 -8.533842 2 C py
130 -8.402845 5 C s 159 -6.971688 6 C s
73 -5.423399 3 C px 188 -5.170374 7 C s
Vector 109 Occ=0.000000D+00 E= 4.665711D-01
MO Center= 7.6D-01, -1.6D+00, -5.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 21.838002 9 O s 275 -21.569028 10 O s
218 -13.639589 8 N px 220 13.065080 8 N pz
72 12.287034 3 C s 132 -7.648555 5 C py
219 -7.101420 8 N py 162 -5.639026 6 C pz
102 5.445829 4 C px 184 -5.341057 7 C s
Vector 110 Occ=0.000000D+00 E= 4.707168D-01
MO Center= -5.4D-01, 1.4D+00, 6.0D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.935090 3 C s 160 -3.650954 6 C px
130 -3.347704 5 C s 217 3.337532 8 N s
189 3.266165 7 C px 246 -3.012847 9 O s
44 -2.851887 2 C px 218 2.616653 8 N px
162 2.527785 6 C pz 159 -2.452106 6 C s
Vector 111 Occ=0.000000D+00 E= 4.872969D-01
MO Center= -1.2D+00, 8.4D-01, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.932860 3 C s 130 -22.427182 5 C s
102 17.076844 4 C px 132 -16.239587 5 C py
73 11.050631 3 C px 159 -10.870027 6 C s
44 -6.838433 2 C px 14 -6.781861 1 O s
188 -6.207142 7 C s 101 5.998567 4 C s
Vector 112 Occ=0.000000D+00 E= 4.981147D-01
MO Center= -1.6D-01, 3.4D-01, -1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.711394 3 C s 101 15.107270 4 C s
130 -11.919848 5 C s 132 -10.432617 5 C py
43 -10.328423 2 C s 155 -9.506232 6 C s
159 -7.862561 6 C s 188 -6.382705 7 C s
45 -5.913534 2 C py 44 -5.315056 2 C px
Vector 113 Occ=0.000000D+00 E= 5.037004D-01
MO Center= -3.5D-01, 8.9D-01, 1.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.666302 3 C s 217 8.393627 8 N s
101 8.341050 4 C s 130 -6.894992 5 C s
132 -6.922628 5 C py 43 -6.467904 2 C s
159 -6.081319 6 C s 155 -5.861048 6 C s
275 -5.248626 10 O s 161 5.163915 6 C py
Vector 114 Occ=0.000000D+00 E= 5.126364D-01
MO Center= 1.2D-01, 1.3D+00, -9.0D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.453757 2 C s 101 -22.186890 4 C s
73 12.581531 3 C px 102 12.066772 4 C px
74 9.767855 3 C py 45 9.537372 2 C py
39 8.873323 2 C s 126 -8.320877 5 C s
72 7.673143 3 C s 130 -6.903263 5 C s
Vector 115 Occ=0.000000D+00 E= 5.179270D-01
MO Center= 9.7D-02, 6.4D-01, 2.1D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -22.176685 4 C s 43 21.418527 2 C s
73 10.449937 3 C px 45 9.015873 2 C py
102 8.233787 4 C px 74 7.916996 3 C py
155 6.356950 6 C s 126 -5.252108 5 C s
188 5.082214 7 C s 246 -4.154798 9 O s
Vector 116 Occ=0.000000D+00 E= 5.236664D-01
MO Center= -1.5D+00, 6.7D-01, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.354638 3 C s 130 -25.383281 5 C s
102 20.679546 4 C px 132 -16.650837 5 C py
73 16.382991 3 C px 43 15.257290 2 C s
159 -11.520162 6 C s 101 -9.283752 4 C s
103 -9.117662 4 C py 126 -7.560313 5 C s
Vector 117 Occ=0.000000D+00 E= 5.389710D-01
MO Center= -5.3D-01, 7.2D-01, 6.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.312688 3 C s 130 -24.535039 5 C s
102 16.978663 4 C px 73 15.187869 3 C px
132 -14.691443 5 C py 159 -12.283449 6 C s
43 11.934583 2 C s 103 -8.394277 4 C py
126 8.408589 5 C s 68 -7.143979 3 C s
Vector 118 Occ=0.000000D+00 E= 5.480345D-01
MO Center= -7.8D-01, 1.1D+00, 1.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 10.321426 4 C px 43 9.224127 2 C s
101 -6.621478 4 C s 132 -6.536688 5 C py
161 6.280215 6 C py 72 5.874751 3 C s
39 -5.803537 2 C s 130 -5.111978 5 C s
73 4.444531 3 C px 343 -4.390847 14 H s
Vector 119 Occ=0.000000D+00 E= 5.544190D-01
MO Center= -1.5D-01, 1.1D+00, -2.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 11.114238 4 C px 43 9.993675 2 C s
217 7.744087 8 N s 101 -7.448897 4 C s
132 -6.589518 5 C py 161 6.329240 6 C py
72 5.774123 3 C s 39 -5.608938 2 C s
130 -5.160486 5 C s 155 -5.130328 6 C s
Vector 120 Occ=0.000000D+00 E= 5.690466D-01
MO Center= -4.4D-01, 1.2D+00, 2.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.384983 8 N s 43 4.552891 2 C s
101 -3.952468 4 C s 155 -3.771710 6 C s
97 3.675816 4 C s 161 3.575991 6 C py
102 2.998630 4 C px 45 2.732550 2 C py
104 -2.608935 4 C pz 73 2.406534 3 C px
Vector 121 Occ=0.000000D+00 E= 5.816427D-01
MO Center= -2.8D-01, 4.5D-01, 2.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.815647 8 N s 68 8.307758 3 C s
39 -7.317517 2 C s 246 -5.369491 9 O s
161 5.280855 6 C py 74 3.844285 3 C py
101 -3.418785 4 C s 185 -2.692010 7 C px
160 -2.676908 6 C px 213 -2.441100 8 N s
Vector 122 Occ=0.000000D+00 E= 5.909926D-01
MO Center= -6.3D-02, 1.2D+00, 9.1D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.327596 4 C s 43 -15.427707 2 C s
74 -10.430787 3 C py 103 9.464129 4 C py
73 -8.298023 3 C px 97 7.450921 4 C s
132 -7.374006 5 C py 126 -7.252870 5 C s
68 -6.206536 3 C s 342 -6.182812 14 H s
Vector 123 Occ=0.000000D+00 E= 5.947333D-01
MO Center= -5.4D-01, 7.6D-01, 1.2D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.456313 2 C s 101 -10.874624 4 C s
73 9.749225 3 C px 45 7.501939 2 C py
68 -7.007964 3 C s 190 -6.999377 7 C py
184 5.461340 7 C s 189 -4.163951 7 C px
332 3.914551 13 H s 352 -3.770091 15 H s
Vector 124 Occ=0.000000D+00 E= 6.066020D-01
MO Center= -6.0D-01, 1.0D+00, 2.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.093673 2 C s 101 -22.405442 4 C s
73 13.591720 3 C px 97 12.868272 4 C s
45 11.903817 2 C py 102 10.569067 4 C px
184 8.621539 7 C s 68 -6.848826 3 C s
189 -6.757774 7 C px 39 -5.655123 2 C s
Vector 125 Occ=0.000000D+00 E= 6.174965D-01
MO Center= -4.5D-01, 1.1D+00, 4.4D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.947980 3 C s 102 13.723865 4 C px
43 12.324934 2 C s 130 -12.118262 5 C s
97 11.849677 4 C s 101 -9.119196 4 C s
74 8.944421 3 C py 132 -7.648108 5 C py
217 -6.684976 8 N s 73 6.038265 3 C px
Vector 126 Occ=0.000000D+00 E= 6.230165D-01
MO Center= -2.9D-01, 1.2D+00, -4.2D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 15.049953 5 C s 39 13.045326 2 C s
217 10.775544 8 N s 155 -10.200091 6 C s
72 8.335046 3 C s 43 7.980947 2 C s
68 -7.394087 3 C s 102 6.755733 4 C px
101 -6.401616 4 C s 130 -6.158170 5 C s
Vector 127 Occ=0.000000D+00 E= 6.266128D-01
MO Center= -8.1D-01, 5.6D-01, 8.8D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.662792 5 C s 72 5.375070 3 C s
275 -4.949411 10 O s 39 4.470820 2 C s
246 3.831400 9 O s 155 -3.754244 6 C s
218 -3.718420 8 N px 68 -3.539884 3 C s
220 3.404564 8 N pz 103 -3.157532 4 C py
Vector 128 Occ=0.000000D+00 E= 6.419609D-01
MO Center= -6.0D-01, 3.2D-01, -1.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.725992 6 C s 68 -6.201386 3 C s
184 4.590520 7 C s 213 -4.521285 8 N s
128 4.403668 5 C py 97 -4.051886 4 C s
39 -3.620231 2 C s 217 -3.407534 8 N s
41 3.262581 2 C py 185 -2.904449 7 C px
Vector 129 Occ=0.000000D+00 E= 6.422358D-01
MO Center= -3.2D-01, 7.0D-01, 1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.418655 2 C s 101 -10.195925 4 C s
39 9.331815 2 C s 45 8.535612 2 C py
103 7.028225 4 C py 126 6.826282 5 C s
190 -6.816427 7 C py 102 6.442038 4 C px
72 -5.937553 3 C s 161 5.937491 6 C py
Vector 130 Occ=0.000000D+00 E= 6.680376D-01
MO Center= -5.6D-01, 1.1D-01, 1.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -7.792028 8 N s 155 7.085398 6 C s
72 -6.262414 3 C s 39 -5.328319 2 C s
132 4.494161 5 C py 130 4.362572 5 C s
161 -4.155672 6 C py 102 -4.034473 4 C px
275 4.037138 10 O s 97 -3.125792 4 C s
Vector 131 Occ=0.000000D+00 E= 6.859023D-01
MO Center= 1.0D+00, 3.4D-01, -1.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.271518 5 C s 101 7.641681 4 C s
97 -7.318375 4 C s 43 -6.189878 2 C s
213 5.173520 8 N s 184 -4.639253 7 C s
68 4.329396 3 C s 74 -3.580266 3 C py
217 -3.474124 8 N s 161 -3.085029 6 C py
Vector 132 Occ=0.000000D+00 E= 6.898907D-01
MO Center= 3.8D-01, 4.2D-01, 1.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.709833 3 C s 126 -12.202867 5 C s
43 11.237159 2 C s 68 -10.924090 3 C s
97 10.135778 4 C s 130 -9.467049 5 C s
102 8.788490 4 C px 101 -8.097392 4 C s
132 -7.848684 5 C py 73 7.623639 3 C px
Vector 133 Occ=0.000000D+00 E= 7.042849D-01
MO Center= -3.4D-01, 6.0D-01, 2.3D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -9.631737 7 C s 39 9.463759 2 C s
72 -8.631343 3 C s 101 -7.986053 4 C s
155 7.699094 6 C s 130 7.018364 5 C s
43 5.694399 2 C s 213 -5.478059 8 N s
132 5.369524 5 C py 97 4.986363 4 C s
Vector 134 Occ=0.000000D+00 E= 7.170713D-01
MO Center= -4.0D-01, -3.7D-01, -1.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.424784 6 C s 184 -11.084577 7 C s
39 8.964913 2 C s 213 6.530329 8 N s
101 6.200688 4 C s 217 -4.820279 8 N s
43 -4.497676 2 C s 73 -3.969497 3 C px
185 -3.911506 7 C px 68 -3.760066 3 C s
Vector 135 Occ=0.000000D+00 E= 7.329216D-01
MO Center= -5.7D-01, 5.8D-01, -7.6D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.121244 4 C s 43 -2.556944 2 C s
73 -1.692266 3 C px 246 1.403443 9 O s
39 1.373868 2 C s 45 -1.367346 2 C py
187 1.360237 7 C pz 275 -1.322793 10 O s
158 -1.301690 6 C pz 220 1.218604 8 N pz
Vector 136 Occ=0.000000D+00 E= 7.447814D-01
MO Center= -1.1D+00, 8.5D-01, 3.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.445422 4 C s 184 -7.387238 7 C s
43 -6.760668 2 C s 155 6.110580 6 C s
39 5.283244 2 C s 73 -3.539020 3 C px
45 -3.292917 2 C py 102 -3.128796 4 C px
185 -2.837285 7 C px 74 -2.822727 3 C py
Vector 137 Occ=0.000000D+00 E= 7.644670D-01
MO Center= 1.7D-02, 1.9D-01, 4.4D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.154592 7 C s 39 -6.406782 2 C s
213 5.246742 8 N s 155 -4.307156 6 C s
156 3.103808 6 C px 43 2.998143 2 C s
101 -2.989115 4 C s 128 2.715692 5 C py
74 2.573615 3 C py 14 2.519106 1 O s
Vector 138 Occ=0.000000D+00 E= 7.765112D-01
MO Center= -6.8D-01, 1.4D+00, 1.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.441638 2 C py 128 -9.016149 5 C py
69 8.487714 3 C px 184 7.438013 7 C s
98 7.097528 4 C px 68 -6.355764 3 C s
185 -6.370707 7 C px 70 6.091663 3 C py
43 -5.988760 2 C s 99 -5.940013 4 C py
Vector 139 Occ=0.000000D+00 E= 7.883604D-01
MO Center= 1.2D-01, 5.4D-01, -4.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.748474 7 C s 41 6.822652 2 C py
72 -5.683158 3 C s 126 5.690749 5 C s
157 -5.684652 6 C py 155 -4.819143 6 C s
132 4.182618 5 C py 39 -3.828654 2 C s
69 3.738816 3 C px 217 3.683190 8 N s
Vector 140 Occ=0.000000D+00 E= 8.029319D-01
MO Center= 2.5D-01, 3.0D-01, 2.1D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.935725 3 C s 130 -9.187499 5 C s
68 -7.122678 3 C s 102 6.949384 4 C px
132 -6.736417 5 C py 155 5.417553 6 C s
101 4.849779 4 C s 159 -4.611742 6 C s
217 -4.301512 8 N s 14 3.873114 1 O s
Vector 141 Occ=0.000000D+00 E= 8.079620D-01
MO Center= -2.2D-01, -1.6D-01, -9.2D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 8.093636 8 N s 126 -7.095942 5 C s
72 -6.218459 3 C s 184 -5.360825 7 C s
41 -4.905743 2 C py 157 4.870133 6 C py
130 4.525782 5 C s 68 4.208989 3 C s
39 3.994000 2 C s 102 -3.768375 4 C px
Vector 142 Occ=0.000000D+00 E= 8.238575D-01
MO Center= 5.5D-01, -7.0D-01, -3.0D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.319884 3 C s 102 7.100667 4 C px
132 -7.098578 5 C py 126 -6.512288 5 C s
217 -6.455374 8 N s 157 5.643919 6 C py
130 -4.688020 5 C s 155 4.681549 6 C s
213 4.661842 8 N s 128 4.566497 5 C py
Vector 143 Occ=0.000000D+00 E= 8.527986D-01
MO Center= -5.5D-02, 2.3D-01, -9.3D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.843350 7 C s 156 11.734203 6 C px
128 8.782746 5 C py 72 -7.820873 3 C s
97 -7.529943 4 C s 185 6.478243 7 C px
213 -5.920348 8 N s 132 5.154331 5 C py
101 -4.812991 4 C s 130 4.636018 5 C s
Vector 144 Occ=0.000000D+00 E= 8.712408D-01
MO Center= -1.4D-01, 4.7D-01, -2.2D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.303182 3 C s 130 -11.048793 5 C s
132 -8.540348 5 C py 102 6.191924 4 C px
159 -6.159347 6 C s 157 -4.787281 6 C py
73 4.622843 3 C px 127 -4.643671 5 C px
160 -4.614072 6 C px 126 4.336785 5 C s
Vector 145 Occ=0.000000D+00 E= 8.770410D-01
MO Center= 3.1D-02, -5.1D-01, 1.6D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.261056 8 N s 275 -5.752816 10 O s
189 -5.643040 7 C px 184 -5.467515 7 C s
73 -4.671496 3 C px 43 -4.431960 2 C s
44 4.243110 2 C px 155 3.891542 6 C s
160 3.869524 6 C px 101 3.807081 4 C s
Vector 146 Occ=0.000000D+00 E= 9.049773D-01
MO Center= -1.5D-01, 3.5D-01, 1.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.462511 7 C s 43 8.016751 2 C s
156 7.602307 6 C px 97 -7.202797 4 C s
304 7.151994 11 O s 101 -6.447976 4 C s
102 6.449876 4 C px 73 6.404785 3 C px
130 -6.351661 5 C s 72 5.878950 3 C s
Vector 147 Occ=0.000000D+00 E= 9.135362D-01
MO Center= -2.1D-01, 5.3D-01, 2.6D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.109928 3 C s 101 15.477271 4 C s
130 -12.072713 5 C s 43 -11.575113 2 C s
132 -8.837452 5 C py 159 -8.171275 6 C s
40 7.910899 2 C px 14 7.355466 1 O s
45 -6.938137 2 C py 188 -6.346487 7 C s
Vector 148 Occ=0.000000D+00 E= 9.285036D-01
MO Center= 1.2D-01, -1.6D-02, 1.2D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.671503 3 C s 155 -7.055358 6 C s
128 -6.053503 5 C py 97 5.537289 4 C s
130 -5.515200 5 C s 132 -5.022807 5 C py
68 -4.976042 3 C s 102 4.358870 4 C px
41 3.390330 2 C py 214 -3.271559 8 N px
Vector 149 Occ=0.000000D+00 E= 9.398398D-01
MO Center= -7.8D-01, 7.5D-01, 8.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.963578 2 C s 101 -9.729412 4 C s
45 5.626749 2 C py 73 5.416046 3 C px
184 4.996341 7 C s 213 4.882021 8 N s
14 -4.348423 1 O s 40 -3.854786 2 C px
157 3.491219 6 C py 102 3.155847 4 C px
Vector 150 Occ=0.000000D+00 E= 9.687401D-01
MO Center= -1.2D-01, 6.5D-01, 1.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 5.859593 6 C py 213 5.429553 8 N s
68 4.848751 3 C s 43 4.153045 2 C s
101 -4.154777 4 C s 97 -4.061490 4 C s
304 -3.274363 11 O s 70 -3.222600 3 C py
128 2.993918 5 C py 14 -2.637048 1 O s
Vector 151 Occ=0.000000D+00 E= 9.979133D-01
MO Center= -1.5D-01, 8.6D-02, -7.6D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.497515 3 C s 126 7.343898 5 C s
130 -6.338336 5 C s 157 -6.124957 6 C py
97 -5.554957 4 C s 155 -5.541244 6 C s
68 5.474683 3 C s 101 4.713896 4 C s
132 -4.260790 5 C py 39 -3.830034 2 C s
Vector 152 Occ=0.000000D+00 E= 1.015799D+00
MO Center= 8.5D-01, 4.7D-02, -3.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.227771 6 C s 157 6.921054 6 C py
128 6.670415 5 C py 304 -5.470898 11 O s
101 5.259617 4 C s 126 -5.224320 5 C s
131 4.999749 5 C px 97 -4.645428 4 C s
43 -4.114876 2 C s 214 -3.905261 8 N px
Vector 153 Occ=0.000000D+00 E= 1.020734D+00
MO Center= -3.1D-01, -4.9D-01, 7.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.600232 3 C s 156 -6.569236 6 C px
155 -6.107499 6 C s 126 5.835469 5 C s
128 -5.738342 5 C py 130 -4.875173 5 C s
275 4.748724 10 O s 157 -4.494738 6 C py
213 -4.375959 8 N s 185 -3.865397 7 C px
Vector 154 Occ=0.000000D+00 E= 1.021574D+00
MO Center= 2.6D-01, 5.9D-02, 2.6D-03, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.751935 2 C s 155 10.615655 6 C s
68 -10.501815 3 C s 97 8.473911 4 C s
72 -8.311183 3 C s 130 6.831524 5 C s
132 5.384376 5 C py 102 -5.321395 4 C px
70 4.952361 3 C py 184 -4.953637 7 C s
Vector 155 Occ=0.000000D+00 E= 1.024560D+00
MO Center= -1.6D+00, 2.0D-01, 1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.623192 3 C s 97 -10.569480 4 C s
68 9.119092 3 C s 130 -8.434511 5 C s
14 -7.055398 1 O s 44 -6.379022 2 C px
102 5.574860 4 C px 132 -5.586667 5 C py
73 4.236068 3 C px 184 3.941789 7 C s
Vector 156 Occ=0.000000D+00 E= 1.039632D+00
MO Center= 5.4D-01, 6.9D-02, -1.1D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.166305 3 C s 101 14.877149 4 C s
130 -13.114729 5 C s 132 -10.376946 5 C py
184 -10.148862 7 C s 126 9.180738 5 C s
159 -9.211983 6 C s 43 -9.052026 2 C s
45 -7.119409 2 C py 39 6.269348 2 C s
Vector 157 Occ=0.000000D+00 E= 1.049297D+00
MO Center= 4.4D-01, 1.4D-01, -1.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -24.766673 5 C s 97 23.142598 4 C s
68 -20.480260 3 C s 39 16.710876 2 C s
155 15.744593 6 C s 184 -10.536437 7 C s
99 -9.723224 4 C py 127 9.172646 5 C px
43 8.940012 2 C s 101 -8.505799 4 C s
Vector 158 Occ=0.000000D+00 E= 1.054426D+00
MO Center= 6.5D-01, -8.6D-02, -9.7D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.481455 3 C s 130 -11.474663 5 C s
132 -9.865845 5 C py 102 8.194821 4 C px
159 -7.187261 6 C s 68 -6.846893 3 C s
126 -6.647194 5 C s 217 6.382753 8 N s
213 5.845999 8 N s 246 -4.820081 9 O s
Vector 159 Occ=0.000000D+00 E= 1.060345D+00
MO Center= 8.7D-02, -5.2D-01, -2.1D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.133828 2 C s 155 13.769885 6 C s
68 -11.926461 3 C s 184 -11.601631 7 C s
97 10.799189 4 C s 126 -10.295430 5 C s
72 6.313195 3 C s 186 -5.620356 7 C py
40 5.439327 2 C px 70 5.434902 3 C py
Vector 160 Occ=0.000000D+00 E= 1.069867D+00
MO Center= -1.3D+00, 1.6D-02, 3.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.047514 3 C s 155 7.411202 6 C s
130 -7.184852 5 C s 132 -6.319480 5 C py
126 -5.416613 5 C s 101 5.059019 4 C s
159 -4.813468 6 C s 102 3.776829 4 C px
217 2.983839 8 N s 157 2.727821 6 C py
Vector 161 Occ=0.000000D+00 E= 1.072006D+00
MO Center= -9.9D-02, 5.1D-03, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.826386 4 C s 39 9.850616 2 C s
68 -9.073308 3 C s 126 -7.954873 5 C s
184 -7.961287 7 C s 101 6.540915 4 C s
72 4.530779 3 C s 99 -4.304764 4 C py
45 -4.241445 2 C py 43 -4.100480 2 C s
Vector 162 Occ=0.000000D+00 E= 1.080974D+00
MO Center= -1.6D-01, -3.1D-01, 2.7D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 20.660671 5 C s 155 -20.341456 6 C s
184 17.822184 7 C s 39 -14.253342 2 C s
68 10.452044 3 C s 157 -10.207445 6 C py
186 8.119699 7 C py 127 -5.573663 5 C px
97 -5.167038 4 C s 40 -5.000814 2 C px
Vector 163 Occ=0.000000D+00 E= 1.092257D+00
MO Center= -8.6D-01, 2.6D-01, 2.6D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.640918 3 C s 39 -7.767047 2 C s
97 -7.710395 4 C s 130 -7.420286 5 C s
132 -5.747253 5 C py 126 4.879486 5 C s
101 4.599674 4 C s 159 -4.284563 6 C s
185 -4.226529 7 C px 102 3.858064 4 C px
Vector 164 Occ=0.000000D+00 E= 1.098811D+00
MO Center= 1.1D+00, -7.8D-01, -1.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.147757 10 O s 72 -6.576408 3 C s
246 -5.096199 9 O s 217 -4.604443 8 N s
132 4.279069 5 C py 220 -4.268650 8 N pz
130 4.010931 5 C s 219 3.860289 8 N py
214 3.738421 8 N px 39 3.499416 2 C s
Vector 165 Occ=0.000000D+00 E= 1.108517D+00
MO Center= -5.9D-01, 4.8D-01, 2.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 19.363071 7 C s 72 11.408887 3 C s
217 -11.025608 8 N s 101 10.722757 4 C s
97 -9.530897 4 C s 186 8.289741 7 C py
43 -7.586828 2 C s 126 7.603989 5 C s
130 -7.597733 5 C s 157 -7.564662 6 C py
Vector 166 Occ=0.000000D+00 E= 1.114750D+00
MO Center= 1.1D-01, 1.6D-01, 1.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.183704 5 C s 43 7.751778 2 C s
101 -7.704918 4 C s 155 -5.830556 6 C s
73 4.732112 3 C px 39 -4.661511 2 C s
157 -4.137328 6 C py 45 3.663489 2 C py
68 3.118439 3 C s 128 -2.880119 5 C py
Vector 167 Occ=0.000000D+00 E= 1.128024D+00
MO Center= -1.2D-01, -3.3D-02, -2.7D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 17.127601 7 C s 68 14.086311 3 C s
155 -9.830856 6 C s 39 -9.287940 2 C s
97 -8.750289 4 C s 101 -8.239322 4 C s
43 7.642020 2 C s 156 6.873487 6 C px
127 -6.536371 5 C px 217 -6.236567 8 N s
Vector 168 Occ=0.000000D+00 E= 1.132058D+00
MO Center= 5.5D-01, 4.3D-01, -2.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -11.328705 4 C s 43 11.087057 2 C s
97 -9.991209 4 C s 68 8.873831 3 C s
217 -8.406025 8 N s 73 6.400383 3 C px
128 5.105386 5 C py 99 5.029613 4 C py
102 4.968603 4 C px 45 4.850316 2 C py
Vector 169 Occ=0.000000D+00 E= 1.149721D+00
MO Center= -3.2D-01, 9.8D-02, -3.5D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.513098 4 C s 184 -8.376984 7 C s
39 -7.340271 2 C s 101 -5.925564 4 C s
43 5.774945 2 C s 155 5.456813 6 C s
69 -5.244888 3 C px 185 -4.929662 7 C px
10 4.272535 1 O s 275 4.012263 10 O s
Vector 170 Occ=0.000000D+00 E= 1.157456D+00
MO Center= 1.9D-01, -1.9D-01, -1.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 19.087809 7 C s 97 -16.394832 4 C s
126 15.512484 5 C s 39 -14.397345 2 C s
155 -14.269401 6 C s 217 11.569868 8 N s
68 10.529124 3 C s 72 10.349975 3 C s
40 -10.190714 2 C px 246 -9.657680 9 O s
Vector 171 Occ=0.000000D+00 E= 1.163268D+00
MO Center= -4.3D-01, 2.7D-01, 2.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.881300 3 C s 97 -10.834226 4 C s
184 10.781517 7 C s 101 7.063306 4 C s
155 -6.368953 6 C s 43 -5.897846 2 C s
40 -5.623846 2 C px 70 -4.363689 3 C py
156 4.052169 6 C px 44 -3.613869 2 C px
Vector 172 Occ=0.000000D+00 E= 1.183099D+00
MO Center= -5.3D-01, 5.9D-01, 4.4D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 9.341307 2 C px 10 8.162349 1 O s
72 -7.858854 3 C s 101 -7.000598 4 C s
126 -6.659452 5 C s 300 5.800537 11 O s
127 -5.719174 5 C px 68 -5.264465 3 C s
155 -5.213729 6 C s 70 5.098047 3 C py
Vector 173 Occ=0.000000D+00 E= 1.189851D+00
MO Center= -2.2D-01, 1.1D+00, 1.4D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 20.376020 3 C s 155 -11.529406 6 C s
97 -9.445745 4 C s 184 9.438939 7 C s
98 6.589054 4 C px 39 -6.389544 2 C s
40 -5.780421 2 C px 70 -5.477455 3 C py
69 5.280569 3 C px 157 -4.804100 6 C py
Vector 174 Occ=0.000000D+00 E= 1.202404D+00
MO Center= 4.7D-01, -5.3D-01, -2.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.446988 5 C s 68 9.838071 3 C s
97 -9.234999 4 C s 275 -7.649463 10 O s
39 -6.510769 2 C s 217 6.246683 8 N s
127 -6.144623 5 C px 155 -5.362005 6 C s
99 5.270300 4 C py 70 -4.120523 3 C py
Vector 175 Occ=0.000000D+00 E= 1.208891D+00
MO Center= 2.5D-02, -2.2D-01, 9.2D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -11.689902 10 O s 72 11.464023 3 C s
126 -10.755818 5 C s 217 7.876948 8 N s
130 -7.533590 5 C s 101 7.144655 4 C s
132 -6.917932 5 C py 159 -5.961274 6 C s
246 5.905497 9 O s 68 -4.788082 3 C s
Vector 176 Occ=0.000000D+00 E= 1.220492D+00
MO Center= 5.5D-01, 1.4D-01, -1.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.578188 2 C s 217 -10.689625 8 N s
101 7.301280 4 C s 275 6.203810 10 O s
43 -5.931778 2 C s 184 -5.662125 7 C s
213 5.286775 8 N s 242 -4.770684 9 O s
271 -4.708334 10 O s 73 -4.062631 3 C px
Vector 177 Occ=0.000000D+00 E= 1.230369D+00
MO Center= 5.9D-01, -8.4D-01, -2.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 16.986911 9 O s 126 14.645277 5 C s
217 -13.478786 8 N s 39 -11.087697 2 C s
218 -8.794261 8 N px 184 8.068246 7 C s
242 -7.407586 9 O s 155 -7.369259 6 C s
220 6.652338 8 N pz 157 -6.542503 6 C py
Vector 178 Occ=0.000000D+00 E= 1.241046D+00
MO Center= -2.5D-01, 5.5D-02, 2.5D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 14.736316 7 C s 39 -10.659087 2 C s
155 -8.785605 6 C s 40 -7.911392 2 C px
217 -6.414413 8 N s 68 6.194629 3 C s
126 6.163677 5 C s 10 -6.050985 1 O s
72 -5.659449 3 C s 102 -5.183955 4 C px
Vector 179 Occ=0.000000D+00 E= 1.262040D+00
MO Center= 1.7D-01, -6.6D-01, -1.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.666107 10 O s 72 -10.120995 3 C s
39 8.827123 2 C s 271 -8.543931 10 O s
132 7.235571 5 C py 246 -6.938229 9 O s
242 6.802044 9 O s 217 -6.628047 8 N s
68 -6.263879 3 C s 130 6.224429 5 C s
Vector 180 Occ=0.000000D+00 E= 1.270826D+00
MO Center= -3.4D-01, 9.9D-01, 8.0D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 22.294860 3 C s 155 -19.919845 6 C s
97 -17.023254 4 C s 184 15.285344 7 C s
43 -14.746975 2 C s 39 -14.518309 2 C s
98 12.771671 4 C px 127 -12.510204 5 C px
72 -12.387819 3 C s 101 12.086531 4 C s
Vector 181 Occ=0.000000D+00 E= 1.282417D+00
MO Center= 4.6D-01, -3.8D-01, 5.4D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.870383 2 C s 184 -11.511079 7 C s
97 11.002436 4 C s 275 -8.513545 10 O s
68 -7.889638 3 C s 271 7.877802 10 O s
99 -7.600056 4 C py 127 7.275715 5 C px
128 -7.143988 5 C py 186 -6.620750 7 C py
Vector 182 Occ=0.000000D+00 E= 1.294541D+00
MO Center= -3.2D-01, 1.7D-01, 4.4D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.930882 4 C s 155 -9.682921 6 C s
69 -8.014206 3 C px 41 -5.793381 2 C py
101 -5.053361 4 C s 39 -4.945964 2 C s
43 4.759682 2 C s 98 -4.606956 4 C px
74 4.502132 3 C py 217 4.462171 8 N s
Vector 183 Occ=0.000000D+00 E= 1.300447D+00
MO Center= -5.6D-01, 2.6D-01, 5.9D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 17.428595 6 C s 126 -9.085304 5 C s
72 -8.946756 3 C s 68 -8.790638 3 C s
217 -8.706970 8 N s 184 7.671558 7 C s
41 7.563819 2 C py 97 7.282392 4 C s
127 6.951555 5 C px 130 5.880735 5 C s
Vector 184 Occ=0.000000D+00 E= 1.317948D+00
MO Center= -6.2D-01, 3.4D-01, 1.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.621298 3 C s 39 -14.191316 2 C s
97 -11.984670 4 C s 126 10.119867 5 C s
70 -5.724511 3 C py 99 5.583105 4 C py
40 -5.525234 2 C px 127 -5.352187 5 C px
10 -4.812687 1 O s 98 4.123474 4 C px
Vector 185 Occ=0.000000D+00 E= 1.329233D+00
MO Center= -8.3D-02, 3.4D-01, 5.1D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.176213 6 C s 184 -12.865207 7 C s
68 11.864023 3 C s 97 -9.794468 4 C s
156 -6.347440 6 C px 185 -4.501269 7 C px
98 4.289981 4 C px 217 -4.117425 8 N s
72 -4.059488 3 C s 151 -3.686956 6 C s
Vector 186 Occ=0.000000D+00 E= 1.348834D+00
MO Center= -5.3D-01, 9.5D-01, 1.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.821377 6 C s 97 -6.006701 4 C s
128 4.331241 5 C py 126 -3.801676 5 C s
186 -3.805825 7 C py 72 -3.739335 3 C s
41 -3.699456 2 C py 190 -3.161521 7 C py
98 -3.042168 4 C px 101 -2.996893 4 C s
Vector 187 Occ=0.000000D+00 E= 1.354266D+00
MO Center= 1.3D-01, 1.0D+00, -1.5D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 22.801555 7 C s 155 -14.732642 6 C s
39 -9.629529 2 C s 156 9.608372 6 C px
127 -9.420359 5 C px 97 -7.826221 4 C s
157 -7.413741 6 C py 185 7.049029 7 C px
40 -6.966816 2 C px 300 6.624163 11 O s
Vector 188 Occ=0.000000D+00 E= 1.366815D+00
MO Center= -4.5D-01, 1.5D+00, 8.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.247602 5 C s 68 -8.426297 3 C s
155 -8.326528 6 C s 98 -5.901470 4 C px
69 -5.540646 3 C px 99 5.528370 4 C py
41 -5.209625 2 C py 74 -5.113305 3 C py
97 -3.989291 4 C s 70 -3.834163 3 C py
Vector 189 Occ=0.000000D+00 E= 1.380364D+00
MO Center= -8.1D-01, 8.6D-01, 1.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 14.341256 6 C px 128 13.009392 5 C py
185 9.358672 7 C px 39 -8.094753 2 C s
184 7.835510 7 C s 98 -6.065461 4 C px
99 6.049027 4 C py 41 -5.958903 2 C py
70 -5.923380 3 C py 157 5.680772 6 C py
Vector 190 Occ=0.000000D+00 E= 1.400475D+00
MO Center= -1.4D-02, 3.0D-01, 8.9D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 22.719867 5 C s 155 -11.504950 6 C s
97 -11.285427 4 C s 39 11.003659 2 C s
127 -9.128400 5 C px 72 6.992441 3 C s
300 6.685148 11 O s 101 6.452104 4 C s
157 -5.955752 6 C py 184 -5.301769 7 C s
Vector 191 Occ=0.000000D+00 E= 1.402221D+00
MO Center= 3.1D-01, 8.3D-01, -1.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.974524 4 C s 72 -9.540525 3 C s
127 9.162633 5 C px 155 8.582297 6 C s
126 -8.410534 5 C s 130 7.751107 5 C s
300 -7.219787 11 O s 43 -6.222236 2 C s
102 -5.986454 4 C px 68 -5.523996 3 C s
Vector 192 Occ=0.000000D+00 E= 1.410405D+00
MO Center= -2.7D-01, 6.0D-01, 2.9D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.848622 2 C s 184 -10.684761 7 C s
97 -8.622966 4 C s 43 -8.358131 2 C s
101 7.226199 4 C s 102 -6.984255 4 C px
126 6.950763 5 C s 130 6.278369 5 C s
73 -6.212328 3 C px 72 -5.569217 3 C s
Vector 193 Occ=0.000000D+00 E= 1.420517D+00
MO Center= -1.1D+00, 3.9D-01, 1.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 18.606023 3 C s 41 -11.548604 2 C py
185 10.534034 7 C px 157 8.188266 6 C py
39 -7.680995 2 C s 70 -7.504620 3 C py
128 7.386307 5 C py 156 7.422769 6 C px
97 -7.204771 4 C s 10 -6.716248 1 O s
Vector 194 Occ=0.000000D+00 E= 1.445130D+00
MO Center= -2.3D-01, 6.8D-01, 8.6D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 22.898008 2 C s 184 -21.153493 7 C s
97 20.708899 4 C s 68 -19.790753 3 C s
155 19.566815 6 C s 126 -19.082164 5 C s
72 12.069835 3 C s 43 9.998439 2 C s
102 9.106543 4 C px 130 -8.946974 5 C s
Vector 195 Occ=0.000000D+00 E= 1.461084D+00
MO Center= 6.0D-02, -2.7D-01, 3.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 21.629583 6 C s 39 17.986684 2 C s
184 -15.412114 7 C s 126 -13.330080 5 C s
97 13.065833 4 C s 68 -12.207482 3 C s
186 -7.407294 7 C py 127 6.246813 5 C px
40 6.095799 2 C px 69 -5.619189 3 C px
Vector 196 Occ=0.000000D+00 E= 1.467490D+00
MO Center= -2.8D-01, 5.2D-01, 5.8D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 28.938747 7 C s 155 -22.559960 6 C s
126 20.138709 5 C s 68 17.090212 3 C s
97 -16.765806 4 C s 43 16.010323 2 C s
39 -14.670409 2 C s 101 -14.718954 4 C s
102 11.596761 4 C px 156 11.385423 6 C px
Vector 197 Occ=0.000000D+00 E= 1.486252D+00
MO Center= 4.8D-01, 1.2D+00, -1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 24.352135 4 C s 68 -18.659538 3 C s
39 16.310078 2 C s 126 -15.366196 5 C s
155 14.210774 6 C s 184 -13.739128 7 C s
156 -7.171610 6 C px 127 6.037074 5 C px
185 -5.484065 7 C px 40 4.915829 2 C px
Vector 198 Occ=0.000000D+00 E= 1.515937D+00
MO Center= -1.6D-01, 5.3D-01, 4.9D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.394556 5 C s 157 -7.486813 6 C py
213 -5.503348 8 N s 73 -5.003898 3 C px
127 -4.823422 5 C px 130 4.317847 5 C s
72 -4.045149 3 C s 41 3.486052 2 C py
186 3.441736 7 C py 43 -3.339882 2 C s
Vector 199 Occ=0.000000D+00 E= 1.543121D+00
MO Center= 8.6D-02, -9.3D-01, -7.8D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.927512 3 C s 97 -7.705214 4 C s
43 -6.320253 2 C s 185 5.951814 7 C px
155 -5.279463 6 C s 41 -5.165663 2 C py
126 4.685141 5 C s 101 4.362731 4 C s
39 -4.209176 2 C s 73 -4.133946 3 C px
Vector 200 Occ=0.000000D+00 E= 1.564607D+00
MO Center= 2.0D-01, -5.8D-01, -5.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -12.825785 8 N s 126 12.568839 5 C s
155 -11.548267 6 C s 157 -10.926097 6 C py
97 -9.086699 4 C s 127 -8.934104 5 C px
184 8.208854 7 C s 156 6.503741 6 C px
186 5.292133 7 C py 101 5.166394 4 C s
Vector 201 Occ=0.000000D+00 E= 1.610438D+00
MO Center= -3.1D-01, -1.2D-01, 6.3D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -5.202060 4 C s 184 5.179283 7 C s
43 5.024793 2 C s 97 -3.977270 4 C s
73 3.817324 3 C px 213 -3.763702 8 N s
156 3.231159 6 C px 45 2.547332 2 C py
351 -2.522477 15 H s 41 -2.480824 2 C py
Vector 202 Occ=0.000000D+00 E= 1.641434D+00
MO Center= 1.1D-01, 4.6D-02, 1.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.786226 3 C s 102 4.182143 4 C px
97 4.140240 4 C s 43 3.756378 2 C s
132 -3.605738 5 C py 130 -3.578415 5 C s
68 -3.337237 3 C s 73 3.207831 3 C px
155 -2.574238 6 C s 184 2.578483 7 C s
Vector 203 Occ=0.000000D+00 E= 1.651535D+00
MO Center= 4.7D-02, -6.8D-01, -3.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -6.509717 7 C s 97 6.136549 4 C s
126 -5.896155 5 C s 157 5.433053 6 C py
68 -4.572522 3 C s 39 4.358041 2 C s
213 3.769733 8 N s 127 3.730890 5 C px
69 -3.493424 3 C px 98 -3.211704 4 C px
Vector 204 Occ=0.000000D+00 E= 1.699821D+00
MO Center= 1.1D+00, -3.6D-01, -2.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.589922 6 C s 215 -5.302364 8 N py
213 -4.570436 8 N s 68 -4.434227 3 C s
157 -4.210893 6 C py 97 3.566477 4 C s
39 3.430932 2 C s 214 3.117341 8 N px
40 2.350545 2 C px 184 -2.320772 7 C s
Vector 205 Occ=0.000000D+00 E= 1.731732D+00
MO Center= 7.5D-01, -1.4D+00, -1.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.872238 7 C s 156 5.649416 6 C px
155 -4.249923 6 C s 214 -4.217234 8 N px
39 -3.741811 2 C s 242 3.450575 9 O s
271 -3.343071 10 O s 216 2.974021 8 N pz
185 2.734757 7 C px 215 -2.260489 8 N py
Vector 206 Occ=0.000000D+00 E= 1.752962D+00
MO Center= -9.2D-01, 1.8D-01, 5.3D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 5.619536 6 C py 215 4.588018 8 N py
184 -4.191428 7 C s 213 4.030400 8 N s
156 -3.549307 6 C px 72 3.051813 3 C s
126 -2.840505 5 C s 127 2.569169 5 C px
101 2.131614 4 C s 132 -2.065770 5 C py
Vector 207 Occ=0.000000D+00 E= 1.756915D+00
MO Center= -2.7D-01, 2.3D-01, 1.5D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.315794 5 C s 157 -4.655394 6 C py
97 -4.362197 4 C s 213 -3.990659 8 N s
72 -3.650626 3 C s 127 -3.644276 5 C px
155 -3.277393 6 C s 214 2.544017 8 N px
132 2.252278 5 C py 101 -2.168009 4 C s
Vector 208 Occ=0.000000D+00 E= 1.795889D+00
MO Center= 7.9D-01, -1.0D+00, -1.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 15.340430 8 N s 217 -9.549286 8 N s
157 4.213921 6 C py 209 -3.315928 8 N s
185 2.966681 7 C px 215 2.926047 8 N py
72 2.799086 3 C s 102 2.754785 4 C px
151 -2.754607 6 C s 126 -2.733947 5 C s
Vector 209 Occ=0.000000D+00 E= 1.864276D+00
MO Center= -8.3D-02, 1.5D+00, 5.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.146016 3 C s 98 5.604217 4 C px
97 -5.154550 4 C s 69 4.792129 3 C px
112 4.707494 4 C dxy 83 4.641635 3 C dxy
101 3.693282 4 C s 43 -3.667934 2 C s
128 -2.979736 5 C py 156 -2.972660 6 C px
Vector 210 Occ=0.000000D+00 E= 1.871964D+00
MO Center= -7.5D-03, 4.6D-01, -5.1D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.088144 8 N s 144 1.812315 5 C dyz
171 1.595357 6 C dxz 57 -1.529653 2 C dyz
209 -1.442452 8 N s 217 -1.418898 8 N s
184 1.389783 7 C s 84 -1.372348 3 C dxz
113 -1.186335 4 C dxz 227 -1.178596 8 N dxx
Vector 211 Occ=0.000000D+00 E= 1.886491D+00
MO Center= -2.3D-01, 2.3D-01, 1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.831910 7 C s 72 4.268696 3 C s
155 -3.681162 6 C s 56 -3.395032 2 C dyy
156 2.603232 6 C px 198 2.612688 7 C dxx
126 2.589175 5 C s 68 2.554509 3 C s
130 -2.508912 5 C s 132 -2.395271 5 C py
Vector 212 Occ=0.000000D+00 E= 1.909574D+00
MO Center= -3.9D-01, 3.9D-01, -5.7D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.759717 4 C s 68 -4.644611 3 C s
127 4.159185 5 C px 126 -3.974935 5 C s
155 3.712779 6 C s 157 3.371022 6 C py
213 -3.279510 8 N s 39 3.235773 2 C s
143 -3.049791 5 C dyy 69 -2.937147 3 C px
Vector 213 Occ=0.000000D+00 E= 1.917570D+00
MO Center= -8.0D-01, 3.3D-01, 1.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.819437 4 C s 68 -7.475643 3 C s
127 6.452082 5 C px 184 -6.463629 7 C s
126 -5.957114 5 C s 155 5.977235 6 C s
39 5.792614 2 C s 157 4.732619 6 C py
40 4.588049 2 C px 56 4.466054 2 C dyy
Vector 214 Occ=0.000000D+00 E= 1.941247D+00
MO Center= -3.4D-01, 3.2D-02, 1.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.161566 6 C s 68 -1.711616 3 C s
128 1.688332 5 C py 198 1.632909 7 C dxx
69 -1.592956 3 C px 98 -1.600127 4 C px
56 -1.509421 2 C dyy 199 1.510645 7 C dxy
142 -1.417466 5 C dxz 97 1.301243 4 C s
Vector 215 Occ=0.000000D+00 E= 1.974084D+00
MO Center= 6.3D-03, -6.1D-01, -7.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.974606 7 C s 97 -7.065271 4 C s
68 6.698332 3 C s 155 -6.683388 6 C s
156 6.461179 6 C px 40 -5.954535 2 C px
185 4.716719 7 C px 39 -4.444887 2 C s
201 3.553802 7 C dyy 127 -3.480996 5 C px
Vector 216 Occ=0.000000D+00 E= 2.030804D+00
MO Center= -6.9D-01, 4.2D-01, 9.9D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.170437 7 C s 39 -6.435941 2 C s
213 -6.079525 8 N s 156 5.287720 6 C px
101 5.225360 4 C s 43 -5.106834 2 C s
127 -4.693855 5 C px 155 -4.622947 6 C s
53 4.410816 2 C dxx 97 -3.893936 4 C s
Vector 217 Occ=0.000000D+00 E= 2.066883D+00
MO Center= 8.4D-01, -1.1D+00, -1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.824662 3 C s 101 2.584884 4 C s
157 -2.421912 6 C py 213 -2.364088 8 N s
126 2.317602 5 C s 155 -2.083215 6 C s
43 -1.891759 2 C s 128 -1.895187 5 C py
130 -1.827734 5 C s 127 -1.806057 5 C px
Vector 218 Occ=0.000000D+00 E= 2.120985D+00
MO Center= -1.2D-01, 3.5D-01, -1.1D-04, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.417088 3 C s 213 6.421380 8 N s
102 5.467391 4 C px 199 5.236690 7 C dxy
170 4.867898 6 C dxy 331 4.687282 13 H s
85 -4.648237 3 C dyy 130 -4.629132 5 C s
64 -4.534420 3 C s 351 -4.551390 15 H s
Vector 219 Occ=0.000000D+00 E= 2.166190D+00
MO Center= 2.1D-01, -3.8D-01, -3.0D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 6.612221 4 C dxy 341 -6.586482 14 H s
331 6.252871 13 H s 83 6.199477 3 C dxy
10 -5.370553 1 O s 114 5.040451 4 C dyy
140 -4.910916 5 C dxx 85 -4.743812 3 C dyy
199 -4.452626 7 C dxy 351 4.418138 15 H s
Vector 220 Occ=0.000000D+00 E= 2.190918D+00
MO Center= 8.6D-01, -1.4D+00, -1.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.029847 8 N s 232 -3.329031 8 N dzz
72 -3.105575 3 C s 130 2.950137 5 C s
230 -2.841391 8 N dyy 43 -2.817680 2 C s
209 -2.736978 8 N s 351 2.722583 15 H s
73 -2.614512 3 C px 201 -2.556800 7 C dyy
Vector 221 Occ=0.000000D+00 E= 2.252667D+00
MO Center= -1.5D+00, 2.6D-01, 1.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.070901 3 C s 321 -5.942771 12 H s
43 5.537337 2 C s 10 5.345113 1 O s
130 -5.357864 5 C s 73 5.252160 3 C px
39 -4.687273 2 C s 102 4.485052 4 C px
101 -4.323046 4 C s 12 4.122682 1 O py
Vector 222 Occ=0.000000D+00 E= 2.268601D+00
MO Center= 1.3D+00, 3.9D-01, -1.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 10.773854 11 O s 72 -8.035607 3 C s
361 -7.147362 16 H s 68 5.791986 3 C s
130 5.435568 5 C s 302 5.220298 11 O py
132 5.037461 5 C py 155 -4.610547 6 C s
184 4.600529 7 C s 39 -4.555757 2 C s
Vector 223 Occ=0.000000D+00 E= 2.291809D+00
MO Center= 3.1D-01, -2.2D-01, -6.5D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 4.237537 5 C px 170 3.819324 6 C dxy
300 -3.790143 11 O s 155 3.542060 6 C s
199 2.888455 7 C dxy 72 2.540609 3 C s
101 2.288606 4 C s 301 2.200572 11 O px
97 2.162913 4 C s 157 2.116677 6 C py
Vector 224 Occ=0.000000D+00 E= 2.349235D+00
MO Center= -3.3D-01, 5.8D-01, 5.4D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.435198 1 O s 300 -9.225238 11 O s
97 5.678752 4 C s 140 5.360237 5 C dxx
127 5.270823 5 C px 155 5.225743 6 C s
184 -5.088827 7 C s 53 -4.949067 2 C dxx
68 -4.827644 3 C s 40 4.641658 2 C px
Vector 225 Occ=0.000000D+00 E= 2.396259D+00
MO Center= -5.6D-01, 5.1D-01, 1.3D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.760468 1 O s 101 -8.106716 4 C s
126 7.345518 5 C s 43 6.616833 2 C s
213 -5.599733 8 N s 72 -5.017256 3 C s
157 -4.843909 6 C py 53 -4.659551 2 C dxx
127 -4.394750 5 C px 140 -4.286210 5 C dxx
Vector 226 Occ=0.000000D+00 E= 2.428828D+00
MO Center= 1.5D+00, -1.5D+00, -5.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.920425 9 O s 217 5.584900 8 N s
213 -4.801394 8 N s 155 -4.516975 6 C s
243 -3.359613 9 O px 214 -3.288501 8 N px
39 -2.661896 2 C s 10 -2.635158 1 O s
43 -2.577769 2 C s 271 2.581934 10 O s
Vector 227 Occ=0.000000D+00 E= 2.433110D+00
MO Center= -6.1D-01, -4.0D-01, 2.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.182113 3 C s 271 5.203306 10 O s
83 5.080356 3 C dxy 112 5.078734 4 C dxy
331 4.960023 13 H s 341 -4.359087 14 H s
10 -4.244768 1 O s 85 -3.937436 3 C dyy
97 -3.705367 4 C s 54 3.497293 2 C dxy
Vector 228 Occ=0.000000D+00 E= 2.455600D+00
MO Center= -4.2D-02, 2.2D-01, 1.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.717445 3 C s 39 -8.525205 2 C s
83 7.344168 3 C dxy 68 7.186846 3 C s
112 7.063428 4 C dxy 130 -7.026531 5 C s
97 -6.919796 4 C s 126 6.173461 5 C s
331 5.947943 13 H s 199 -5.863887 7 C dxy
Vector 229 Occ=0.000000D+00 E= 2.467497D+00
MO Center= 6.1D-01, 6.6D-01, -5.2D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.247948 11 O s 97 -5.540237 4 C s
68 4.252408 3 C s 127 -4.016142 5 C px
141 3.907623 5 C dxy 101 3.865280 4 C s
43 -3.817728 2 C s 341 -3.521271 14 H s
114 3.432460 4 C dyy 361 -3.338340 16 H s
Vector 230 Occ=0.000000D+00 E= 2.496513D+00
MO Center= 5.2D-01, -1.0D+00, -3.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.009267 4 C s 72 6.518953 3 C s
43 -6.301384 2 C s 271 4.887707 10 O s
130 -4.336261 5 C s 242 -3.971935 9 O s
45 -3.857810 2 C py 199 -3.550741 7 C dxy
132 -3.500544 5 C py 159 -3.285609 6 C s
Vector 231 Occ=0.000000D+00 E= 2.523703D+00
MO Center= -5.0D-01, 8.6D-01, 8.3D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.065250 3 C s 199 -1.500527 7 C dxy
130 -1.459904 5 C s 170 -1.356062 6 C dxy
351 1.295587 15 H s 39 -1.245653 2 C s
132 -1.153418 5 C py 101 1.025749 4 C s
184 0.944776 7 C s 242 0.888462 9 O s
Vector 232 Occ=0.000000D+00 E= 2.591543D+00
MO Center= 1.1D+00, -1.8D+00, -2.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.344000 8 N s 300 -3.808693 11 O s
155 3.317993 6 C s 157 3.175505 6 C py
127 2.999847 5 C px 126 -2.925897 5 C s
184 -2.698362 7 C s 169 -2.569697 6 C dxx
228 2.553325 8 N dxy 242 2.524862 9 O s
Vector 233 Occ=0.000000D+00 E= 2.657521D+00
MO Center= -2.2D+00, 9.7D-01, 3.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.897818 3 C s 68 -3.430699 3 C s
130 -3.293951 5 C s 14 2.930450 1 O s
39 -2.933936 2 C s 101 2.283285 4 C s
199 2.286275 7 C dxy 126 -2.087057 5 C s
351 -2.050830 15 H s 159 -2.018081 6 C s
Vector 234 Occ=0.000000D+00 E= 2.682098D+00
MO Center= 1.1D+00, 9.2D-01, -1.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.535001 5 C s 185 -2.844335 7 C px
128 -2.670224 5 C py 156 -2.591614 6 C px
157 -2.543311 6 C py 304 -2.274041 11 O s
97 2.240929 4 C s 141 2.146136 5 C dxy
68 -2.124055 3 C s 131 2.092052 5 C px
Vector 235 Occ=0.000000D+00 E= 2.710457D+00
MO Center= -7.9D-01, 1.5D+00, 1.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.272032 3 C s 67 1.115424 3 C pz
184 1.082833 7 C s 97 -1.061833 4 C s
155 -0.999518 6 C s 63 -0.822712 3 C pz
39 -0.772714 2 C s 96 0.774840 4 C pz
38 -0.698140 2 C pz 351 0.648276 15 H s
Vector 236 Occ=0.000000D+00 E= 2.740815D+00
MO Center= -6.9D-01, 1.2D+00, 1.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.607761 5 C s 213 -1.397706 8 N s
157 -1.108434 6 C py 96 1.070744 4 C pz
185 -1.012699 7 C px 38 -0.863316 2 C pz
156 -0.837034 6 C px 39 -0.822403 2 C s
67 -0.820110 3 C pz 128 -0.793218 5 C py
Vector 237 Occ=0.000000D+00 E= 2.784119D+00
MO Center= 1.1D-01, 3.4D-01, -1.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.971937 8 N s 213 1.734225 8 N s
246 -1.583832 9 O s 72 1.493579 3 C s
125 1.380439 5 C pz 300 -1.171934 11 O s
130 -1.031202 5 C s 183 -1.025938 7 C pz
160 -0.999761 6 C px 121 -0.952746 5 C pz
Vector 238 Occ=0.000000D+00 E= 2.812631D+00
MO Center= -4.0D-01, 9.1D-01, 7.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.654582 3 C s 101 3.306135 4 C s
331 2.822649 13 H s 130 -2.704666 5 C s
341 2.703265 14 H s 132 -2.353600 5 C py
40 -2.162162 2 C px 300 -2.112521 11 O s
10 -1.804244 1 O s 68 1.790936 3 C s
Vector 239 Occ=0.000000D+00 E= 2.839434D+00
MO Center= -2.4D-01, 1.2D+00, 4.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.167379 5 C s 184 -3.184339 7 C s
40 3.144850 2 C px 341 -3.145766 14 H s
127 -3.023968 5 C px 331 -3.029802 13 H s
155 -2.778797 6 C s 39 2.676106 2 C s
128 -2.579542 5 C py 68 -2.280642 3 C s
Vector 240 Occ=0.000000D+00 E= 2.916830D+00
MO Center= -4.2D-01, 9.2D-01, 6.4D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.478116 4 C s 72 2.230524 3 C s
184 1.990375 7 C s 126 -1.864899 5 C s
43 -1.760331 2 C s 156 1.463931 6 C px
39 -1.271005 2 C s 130 -1.200417 5 C s
132 -1.200351 5 C py 45 -1.097276 2 C py
Vector 241 Occ=0.000000D+00 E= 2.936053D+00
MO Center= -7.9D-01, 1.6D-01, 1.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.236659 7 C s 186 5.582010 7 C py
155 -5.060480 6 C s 157 -4.560426 6 C py
97 4.515829 4 C s 351 4.455934 15 H s
68 -3.606841 3 C s 213 -3.468259 8 N s
331 -2.881915 13 H s 99 -2.778833 4 C py
Vector 242 Occ=0.000000D+00 E= 3.004262D+00
MO Center= -4.4D-01, 7.1D-01, 7.5D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.707876 8 N s 246 -2.251711 9 O s
213 2.239115 8 N s 275 -1.822094 10 O s
72 1.606196 3 C s 130 -1.393414 5 C s
39 1.128961 2 C s 184 -1.126202 7 C s
159 -1.087857 6 C s 300 -1.011398 11 O s
Vector 243 Occ=0.000000D+00 E= 3.014776D+00
MO Center= -4.1D-01, 8.4D-01, 6.5D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.892577 8 N s 125 0.854285 5 C pz
96 -0.782375 4 C pz 86 -0.773438 3 C dyz
101 -0.701203 4 C s 67 0.697548 3 C pz
183 0.685221 7 C pz 275 -0.667570 10 O s
202 0.653070 7 C dyz 46 -0.641163 2 C pz
Vector 244 Occ=0.000000D+00 E= 3.040956D+00
MO Center= -2.7D-01, 8.0D-01, 3.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.811721 5 C s 217 -1.548017 8 N s
72 1.474536 3 C s 213 -1.426363 8 N s
157 -1.227214 6 C py 101 1.149232 4 C s
155 -1.094480 6 C s 127 -1.067959 5 C px
246 1.030250 9 O s 130 -0.967526 5 C s
Vector 245 Occ=0.000000D+00 E= 3.088230D+00
MO Center= -1.1D+00, 7.3D-01, 1.5D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.882089 1 O s 300 5.896577 11 O s
126 4.441784 5 C s 157 -3.642754 6 C py
14 -3.535541 1 O s 43 3.471868 2 C s
101 -3.476435 4 C s 127 -3.003560 5 C px
213 -2.963201 8 N s 155 -2.695946 6 C s
Vector 246 Occ=0.000000D+00 E= 3.143045D+00
MO Center= 7.1D-01, -1.4D+00, -1.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.530954 8 N s 242 6.865756 9 O s
246 -6.396052 9 O s 271 6.218374 10 O s
275 -5.596563 10 O s 161 3.447375 6 C py
155 2.785309 6 C s 160 -2.508008 6 C px
157 2.427477 6 C py 351 -2.225108 15 H s
Vector 247 Occ=0.000000D+00 E= 3.164859D+00
MO Center= -5.2D-02, -1.9D-02, 3.7D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 7.880905 9 O s 275 -7.130362 10 O s
242 -6.035094 9 O s 271 5.542417 10 O s
218 -3.872818 8 N px 220 3.543152 8 N pz
68 2.364620 3 C s 219 -2.187965 8 N py
184 2.000160 7 C s 10 -1.946222 1 O s
Vector 248 Occ=0.000000D+00 E= 3.165889D+00
MO Center= 4.2D-01, -2.5D-01, -6.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.452985 10 O s 246 -6.873740 9 O s
271 -6.360059 10 O s 242 5.546373 9 O s
97 3.898959 4 C s 300 -3.846474 11 O s
218 3.671006 8 N px 220 -3.510567 8 N pz
155 3.264251 6 C s 72 -3.038767 3 C s
Vector 249 Occ=0.000000D+00 E= 3.176846D+00
MO Center= 2.6D-01, 5.2D-01, 2.1D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.812686 7 C s 300 10.700763 11 O s
97 -10.457192 4 C s 68 9.644429 3 C s
155 -8.622396 6 C s 10 -6.105465 1 O s
127 -6.083391 5 C px 126 5.744347 5 C s
40 -4.357494 2 C px 39 -4.088787 2 C s
Vector 250 Occ=0.000000D+00 E= 3.210438D+00
MO Center= -4.9D-02, 4.3D-01, -8.2D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 7.001401 9 O s 242 -5.353720 9 O s
10 5.059318 1 O s 275 -4.608568 10 O s
300 3.628517 11 O s 126 3.243396 5 C s
218 -3.128348 8 N px 220 2.674580 8 N pz
40 2.581309 2 C px 271 2.579333 10 O s
Vector 251 Occ=0.000000D+00 E= 3.216645D+00
MO Center= -7.6D-01, 7.1D-01, 1.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 2.875476 10 O s 101 -1.716693 4 C s
126 -1.620745 5 C s 246 -1.626159 9 O s
300 -1.500043 11 O s 217 -1.407416 8 N s
271 -1.382254 10 O s 97 1.353531 4 C s
155 1.359155 6 C s 43 1.329594 2 C s
Vector 252 Occ=0.000000D+00 E= 3.239721D+00
MO Center= -4.5D-01, 1.8D-01, 6.6D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.804847 3 C s 130 -5.444177 5 C s
102 4.680465 4 C px 73 3.804607 3 C px
132 -3.751486 5 C py 43 3.406991 2 C s
44 -2.756718 2 C px 103 -2.684977 4 C py
155 -2.521164 6 C s 184 2.307880 7 C s
Vector 253 Occ=0.000000D+00 E= 3.244440D+00
MO Center= -3.3D-01, 1.0D+00, 6.0D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.561545 7 C s 97 -1.373271 4 C s
300 1.206371 11 O s 101 -0.965404 4 C s
49 0.932498 2 C dxz 136 0.912089 5 C dxz
155 -0.844871 6 C s 109 0.810146 4 C dyz
127 -0.793726 5 C px 157 -0.783223 6 C py
Vector 254 Occ=0.000000D+00 E= 3.256227D+00
MO Center= 2.7D-02, 9.5D-01, 2.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.768901 3 C s 300 4.312878 11 O s
101 3.876464 4 C s 43 -3.828936 2 C s
155 -3.466174 6 C s 72 -3.164004 3 C s
103 3.094516 4 C py 97 -3.073362 4 C s
40 -2.860533 2 C px 10 -2.683379 1 O s
Vector 255 Occ=0.000000D+00 E= 3.270937D+00
MO Center= -2.0D-01, 6.5D-01, 2.8D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.159262 6 C s 97 -2.265933 4 C s
242 2.015262 9 O s 184 1.903234 7 C s
68 -1.441785 3 C s 72 1.310340 3 C s
128 1.225927 5 C py 41 1.125295 2 C py
246 -1.027560 9 O s 213 -1.019003 8 N s
Vector 256 Occ=0.000000D+00 E= 3.291837D+00
MO Center= -4.0D-01, 6.4D-01, 8.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.005546 4 C s 184 -5.146624 7 C s
155 -4.892308 6 C s 217 4.532488 8 N s
101 -4.420024 4 C s 43 3.196661 2 C s
275 -3.048946 10 O s 68 2.982297 3 C s
72 -2.882513 3 C s 128 -2.584675 5 C py
Vector 257 Occ=0.000000D+00 E= 3.296027D+00
MO Center= -5.2D-01, 1.3D+00, 7.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.904209 1 O s 184 -5.252478 7 C s
40 4.383524 2 C px 39 4.165078 2 C s
300 2.645498 11 O s 127 -2.619894 5 C px
331 -2.493337 13 H s 126 2.455489 5 C s
246 -2.401912 9 O s 242 2.260077 9 O s
Vector 258 Occ=0.000000D+00 E= 3.312013D+00
MO Center= -7.1D-01, 4.7D-01, 1.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.418212 3 C s 97 -4.697836 4 C s
101 4.364661 4 C s 155 4.192811 6 C s
126 3.897858 5 C s 99 3.686706 4 C py
184 -3.700984 7 C s 132 -3.322737 5 C py
130 -3.273285 5 C s 300 2.627656 11 O s
Vector 259 Occ=0.000000D+00 E= 3.332384D+00
MO Center= -4.2D-01, 7.7D-01, 6.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.454406 3 C s 271 2.055889 10 O s
157 -2.001928 6 C py 130 -1.897911 5 C s
127 -1.844353 5 C px 214 1.688819 8 N px
126 1.626561 5 C s 216 -1.623969 8 N pz
39 1.612968 2 C s 40 1.600463 2 C px
Vector 260 Occ=0.000000D+00 E= 3.355460D+00
MO Center= -1.0D+00, 1.1D+00, 1.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.279544 2 C s 184 -5.300638 7 C s
126 -4.663742 5 C s 10 4.433553 1 O s
186 -3.829686 7 C py 155 3.696220 6 C s
72 -3.604184 3 C s 351 -3.257654 15 H s
157 2.993792 6 C py 40 2.660531 2 C px
Vector 261 Occ=0.000000D+00 E= 3.379903D+00
MO Center= -1.8D-01, 7.2D-01, 4.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.616767 3 C s 101 8.145278 4 C s
130 -5.960043 5 C s 43 -5.289737 2 C s
132 -4.875229 5 C py 159 -4.310710 6 C s
45 -3.961567 2 C py 188 -3.228030 7 C s
189 3.199028 7 C px 160 -3.157894 6 C px
Vector 262 Occ=0.000000D+00 E= 3.395141D+00
MO Center= 1.4D-01, 2.5D-01, -1.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.806441 5 C s 72 -4.974912 3 C s
39 -4.754805 2 C s 68 3.864775 3 C s
130 3.748660 5 C s 217 -3.676737 8 N s
97 -3.640787 4 C s 132 3.459070 5 C py
186 3.087815 7 C py 101 -2.873224 4 C s
Vector 263 Occ=0.000000D+00 E= 3.427300D+00
MO Center= -6.8D-01, 6.6D-01, 8.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.634298 2 C s 127 6.190760 5 C px
155 5.682642 6 C s 68 -5.408653 3 C s
184 -4.817655 7 C s 97 4.584102 4 C s
157 4.370713 6 C py 300 -3.856720 11 O s
126 -3.698097 5 C s 156 -3.018907 6 C px
Vector 264 Occ=0.000000D+00 E= 3.451880D+00
MO Center= -1.5D-01, 1.1D+00, 4.4D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -1.649100 4 C s 68 1.597091 3 C s
39 -1.380526 2 C s 126 1.066313 5 C s
115 0.953166 4 C dyz 184 0.945770 7 C s
100 -0.831439 4 C pz 144 0.833096 5 C dyz
84 0.816565 3 C dxz 109 -0.798087 4 C dyz
Vector 265 Occ=0.000000D+00 E= 3.469972D+00
MO Center= -6.8D-01, 6.2D-01, 1.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.265238 2 C s 184 -3.227576 7 C s
68 -2.966721 3 C s 155 2.844737 6 C s
271 2.735491 10 O s 97 2.538768 4 C s
217 2.382909 8 N s 126 -2.329162 5 C s
127 2.265872 5 C px 99 -1.620134 4 C py
Vector 266 Occ=0.000000D+00 E= 3.475067D+00
MO Center= -2.9D-01, 6.9D-01, 4.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.662834 4 C s 126 -2.520280 5 C s
101 -2.273059 4 C s 10 2.162306 1 O s
39 -1.881740 2 C s 43 1.684516 2 C s
184 1.571492 7 C s 72 -1.552779 3 C s
300 1.395863 11 O s 170 1.384336 6 C dxy
Vector 267 Occ=0.000000D+00 E= 3.483559D+00
MO Center= -1.9D-01, 6.4D-01, 1.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -13.852929 3 C s 39 12.818287 2 C s
97 12.230513 4 C s 126 -11.474504 5 C s
155 10.270106 6 C s 184 -9.193346 7 C s
40 5.779307 2 C px 70 5.740308 3 C py
99 -4.879181 4 C py 186 -4.784001 7 C py
Vector 268 Occ=0.000000D+00 E= 3.493588D+00
MO Center= -5.5D-01, 6.3D-01, 8.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.398202 2 C s 68 -4.742698 3 C s
184 -4.704723 7 C s 97 3.889257 4 C s
155 3.502213 6 C s 126 -3.140257 5 C s
40 2.388247 2 C px 70 2.137317 3 C py
186 -1.896975 7 C py 99 -1.633877 4 C py
Vector 269 Occ=0.000000D+00 E= 3.500721D+00
MO Center= -4.9D-01, 6.6D-01, 7.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.451514 2 C s 68 -13.144489 3 C s
126 -11.737837 5 C s 97 11.032437 4 C s
184 -10.681362 7 C s 155 10.497173 6 C s
186 -5.518520 7 C py 40 5.249055 2 C px
70 5.227908 3 C py 127 4.730811 5 C px
Vector 270 Occ=0.000000D+00 E= 3.564451D+00
MO Center= -2.2D-01, 7.9D-01, 3.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.903367 2 C s 68 -5.108804 3 C s
184 -3.076072 7 C s 40 2.904848 2 C px
70 2.914565 3 C py 72 2.543064 3 C s
128 2.319203 5 C py 93 -2.163313 4 C s
141 -2.111978 5 C dxy 186 -1.897124 7 C py
Vector 271 Occ=0.000000D+00 E= 3.598959D+00
MO Center= -3.2D-01, 6.2D-01, 6.4D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.302579 5 C s 97 -4.759718 4 C s
155 -4.190788 6 C s 68 2.554912 3 C s
157 -2.321522 6 C py 127 -2.039065 5 C px
186 2.026113 7 C py 184 1.880003 7 C s
198 -1.797745 7 C dxx 142 -1.778127 5 C dxz
Vector 272 Occ=0.000000D+00 E= 3.614415D+00
MO Center= -4.1D-01, 1.0D+00, 7.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.882166 6 C s 126 4.800090 5 C s
184 4.660122 7 C s 97 -3.808166 4 C s
39 -3.501848 2 C s 68 3.036361 3 C s
127 -2.435997 5 C px 331 2.446232 13 H s
341 -2.399704 14 H s 99 2.328713 4 C py
Vector 273 Occ=0.000000D+00 E= 3.630487D+00
MO Center= -4.0D-01, 6.7D-01, 8.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.985674 6 C s 184 -3.376773 7 C s
156 -3.335958 6 C px 185 -3.257679 7 C px
126 -3.237792 5 C s 114 -2.992572 4 C dyy
331 -3.004392 13 H s 85 2.855640 3 C dyy
341 2.633382 14 H s 97 2.242127 4 C s
Vector 274 Occ=0.000000D+00 E= 3.639969D+00
MO Center= -3.5D-01, 1.3D+00, 5.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.637282 6 C s 184 -6.386295 7 C s
126 -6.332054 5 C s 97 6.045493 4 C s
99 -4.705514 4 C py 39 4.476259 2 C s
68 -4.347571 3 C s 40 4.287117 2 C px
127 4.202788 5 C px 70 3.951546 3 C py
Vector 275 Occ=0.000000D+00 E= 3.683215D+00
MO Center= -6.8D-01, 5.9D-01, 1.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.181369 5 C s 157 -5.206319 6 C py
127 -4.450151 5 C px 97 -3.643178 4 C s
155 -3.153576 6 C s 54 -2.940511 2 C dxy
300 2.821013 11 O s 217 -2.802263 8 N s
141 2.367261 5 C dxy 180 -2.209957 7 C s
Vector 276 Occ=0.000000D+00 E= 3.698203D+00
MO Center= -1.2D+00, 1.4D+00, 2.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.256428 6 C s 126 -1.882902 5 C s
127 1.681517 5 C px 97 1.301023 4 C s
54 1.162521 2 C dxy 300 -1.121034 11 O s
184 -0.952373 7 C s 326 0.921523 12 H pz
157 0.883144 6 C py 161 0.875894 6 C py
Vector 277 Occ=0.000000D+00 E= 3.743115D+00
MO Center= 4.1D-01, 1.1D+00, 1.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.113669 6 C s 184 -1.721156 7 C s
39 1.648354 2 C s 126 -1.464442 5 C s
68 -1.435514 3 C s 57 -1.295192 2 C dyz
144 1.299914 5 C dyz 97 1.234733 4 C s
173 1.023853 6 C dyz 127 1.011528 5 C px
Vector 278 Occ=0.000000D+00 E= 3.752080D+00
MO Center= 2.0D-01, -1.1D-01, -3.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -3.117623 3 C s 54 3.002196 2 C dxy
102 -2.966185 4 C px 132 2.298893 5 C py
69 2.219695 3 C px 130 2.177713 5 C s
41 1.970416 2 C py 43 -1.897839 2 C s
111 -1.872699 4 C dxx 141 1.781751 5 C dxy
Vector 279 Occ=0.000000D+00 E= 3.828915D+00
MO Center= -2.4D-01, 4.6D-01, 2.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 18.155385 6 C s 126 -17.828732 5 C s
39 17.372259 2 C s 184 -17.011578 7 C s
97 14.973187 4 C s 68 -14.769603 3 C s
40 6.457502 2 C px 127 6.090719 5 C px
70 5.719685 3 C py 99 -5.727298 4 C py
Vector 280 Occ=0.000000D+00 E= 3.840338D+00
MO Center= -3.6D-01, 2.6D+00, 7.5D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.866346 6 C s 126 -1.838529 5 C s
39 1.705515 2 C s 184 -1.531818 7 C s
68 -1.488282 3 C s 97 1.262462 4 C s
275 -0.850959 10 O s 346 0.814683 14 H pz
336 0.779116 13 H pz 349 -0.678897 14 H pz
Vector 281 Occ=0.000000D+00 E= 3.856091D+00
MO Center= 7.0D-02, 3.8D-01, 2.2D-04, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -10.057187 6 C s 126 9.942075 5 C s
39 -8.648629 2 C s 68 7.987362 3 C s
184 7.740501 7 C s 97 -7.371488 4 C s
127 -5.325204 5 C px 112 -4.715607 4 C dxy
72 4.669401 3 C s 157 -4.652925 6 C py
Vector 282 Occ=0.000000D+00 E= 3.886544D+00
MO Center= -7.8D-01, 2.0D+00, 1.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.971669 2 C s 101 -0.936381 4 C s
336 0.790140 13 H pz 86 0.769299 3 C dyz
339 -0.737924 13 H pz 346 -0.643905 14 H pz
112 -0.635613 4 C dxy 155 -0.629232 6 C s
349 0.614438 14 H pz 73 0.580876 3 C px
Vector 283 Occ=0.000000D+00 E= 3.900204D+00
MO Center= -4.6D-01, 1.5D-01, 8.5D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -2.772641 5 C s 101 2.655346 4 C s
83 2.391188 3 C dxy 72 2.246282 3 C s
112 2.195321 4 C dxy 43 -2.033284 2 C s
39 1.878688 2 C s 155 1.869791 6 C s
199 -1.763504 7 C dxy 300 -1.586914 11 O s
Vector 284 Occ=0.000000D+00 E= 3.908725D+00
MO Center= 1.9D-01, 8.8D-01, 2.4D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.206685 4 C s 43 -3.384987 2 C s
72 3.024210 3 C s 83 2.670015 3 C dxy
199 -2.183113 7 C dxy 112 2.026034 4 C dxy
126 -1.980514 5 C s 45 -1.931400 2 C py
300 -1.757242 11 O s 130 -1.724224 5 C s
Vector 285 Occ=0.000000D+00 E= 3.917643D+00
MO Center= -1.7D+00, 1.1D+00, 2.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.336382 3 C s 101 5.739542 4 C s
130 -5.101880 5 C s 132 -3.674643 5 C py
43 -3.495350 2 C s 159 -3.435198 6 C s
184 3.426711 7 C s 10 -2.502990 1 O s
68 -2.491610 3 C s 39 -2.443482 2 C s
Vector 286 Occ=0.000000D+00 E= 3.961743D+00
MO Center= -1.0D+00, 9.2D-01, 1.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.781458 3 C s 184 5.133932 7 C s
39 -4.734500 2 C s 97 -4.284602 4 C s
155 -4.253457 6 C s 64 -4.156460 3 C s
331 3.530956 13 H s 82 -2.817199 3 C dxx
70 -2.736272 3 C py 85 -2.732664 3 C dyy
Vector 287 Occ=0.000000D+00 E= 3.975569D+00
MO Center= -4.5D-01, 9.3D-01, 7.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.063176 7 C s 97 -4.210820 4 C s
341 -3.412003 14 H s 180 -3.237975 7 C s
351 2.975622 15 H s 93 2.743480 4 C s
112 2.728059 4 C dxy 114 2.590091 4 C dyy
201 -2.568706 7 C dyy 155 -2.546587 6 C s
Vector 288 Occ=0.000000D+00 E= 4.010914D+00
MO Center= -2.3D-01, 9.0D-01, 6.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.888141 5 C s 155 -6.722645 6 C s
83 3.274878 3 C dxy 97 -3.290054 4 C s
72 3.176177 3 C s 68 2.842907 3 C s
331 2.716538 13 H s 157 -2.591466 6 C py
127 -2.241108 5 C px 53 2.193218 2 C dxx
Vector 289 Occ=0.000000D+00 E= 4.036277D+00
MO Center= -2.2D-01, 6.6D-01, 4.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.368894 4 C s 68 -5.937710 3 C s
126 -5.082624 5 C s 43 4.673313 2 C s
351 3.940283 15 H s 341 3.890845 14 H s
101 -3.622287 4 C s 114 -3.560228 4 C dyy
112 -3.476262 4 C dxy 331 -3.470904 13 H s
Vector 290 Occ=0.000000D+00 E= 4.070325D+00
MO Center= -1.2D+00, 6.3D-01, 1.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.611974 2 C s 101 -4.508948 4 C s
73 3.361099 3 C px 155 3.078103 6 C s
39 -2.519922 2 C s 45 2.183591 2 C py
102 2.129021 4 C px 130 -1.768472 5 C s
170 -1.706109 6 C dxy 184 1.628196 7 C s
Vector 291 Occ=0.000000D+00 E= 4.118459D+00
MO Center= -3.3D-01, 1.2D+00, 6.8D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -8.726643 3 C s 39 8.283293 2 C s
184 -3.643647 7 C s 35 -3.070986 2 C s
40 2.813799 2 C px 72 2.816618 3 C s
97 2.388029 4 C s 83 2.254469 3 C dxy
56 -2.116641 2 C dyy 70 2.089498 3 C py
Vector 292 Occ=0.000000D+00 E= 4.143636D+00
MO Center= 3.2D-01, 8.1D-01, -6.4D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.648866 3 C s 130 -3.858932 5 C s
102 3.342666 4 C px 180 2.643862 7 C s
132 -2.613516 5 C py 151 -2.419432 6 C s
169 -2.331554 6 C dxx 184 -2.312569 7 C s
85 2.285245 3 C dyy 70 -2.234111 3 C py
Vector 293 Occ=0.000000D+00 E= 4.147494D+00
MO Center= 6.4D-01, 1.1D+00, -4.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.202716 3 C s 97 -8.117032 4 C s
43 6.191900 2 C s 101 -6.208297 4 C s
39 -5.382248 2 C s 184 4.247869 7 C s
64 -4.104129 3 C s 102 4.056415 4 C px
73 3.963653 3 C px 126 3.950333 5 C s
Vector 294 Occ=0.000000D+00 E= 4.190093D+00
MO Center= -2.6D-01, 5.5D-01, 6.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.645373 4 C s 43 6.148921 2 C s
101 -5.854609 4 C s 112 5.025878 4 C dxy
126 -4.573698 5 C s 155 -3.939565 6 C s
341 -3.835706 14 H s 184 3.790668 7 C s
73 3.620149 3 C px 83 3.558559 3 C dxy
Vector 295 Occ=0.000000D+00 E= 4.209225D+00
MO Center= -9.1D-01, 2.1D+00, 1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 6.256520 4 C px 155 -6.165661 6 C s
69 5.681148 3 C px 97 -5.154142 4 C s
128 -4.752859 5 C py 68 4.322915 3 C s
10 -3.313831 1 O s 101 3.028456 4 C s
126 2.888921 5 C s 93 2.629830 4 C s
Vector 296 Occ=0.000000D+00 E= 4.226973D+00
MO Center= -6.8D-01, 1.3D+00, 1.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.584380 7 C s 41 5.064788 2 C py
69 3.994609 3 C px 98 3.590820 4 C px
300 2.995527 11 O s 39 -2.813411 2 C s
127 -2.755929 5 C px 186 2.419175 7 C py
155 -2.173594 6 C s 185 -2.114793 7 C px
Vector 297 Occ=0.000000D+00 E= 4.297468D+00
MO Center= 2.9D-02, -2.4D-01, 1.0D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.428675 2 C dyy 127 3.360181 5 C px
97 2.854221 4 C s 199 2.582178 7 C dxy
156 -2.547279 6 C px 126 -2.252261 5 C s
39 -2.133564 2 C s 35 2.102453 2 C s
198 -2.026044 7 C dxx 72 -2.013803 3 C s
Vector 298 Occ=0.000000D+00 E= 4.381488D+00
MO Center= -5.6D-01, -5.9D-01, 8.1D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 7.923996 6 C px 185 7.641546 7 C px
128 6.834306 5 C py 41 -6.570785 2 C py
72 5.244982 3 C s 130 -4.263658 5 C s
69 -4.087231 3 C px 155 -4.037177 6 C s
98 -3.748985 4 C px 102 3.520912 4 C px
Vector 299 Occ=0.000000D+00 E= 4.486835D+00
MO Center= -2.0D-01, 5.9D-01, 3.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 -6.770035 5 C dyy 170 6.649299 6 C dxy
56 6.571530 2 C dyy 199 5.862058 7 C dxy
126 5.722595 5 C s 64 -5.668652 3 C s
93 5.690939 4 C s 169 5.613787 6 C dxx
111 5.346825 4 C dxx 39 -5.282281 2 C s
Vector 300 Occ=0.000000D+00 E= 4.542596D+00
MO Center= -4.0D-01, 4.5D-01, 6.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.217508 7 C s 199 4.523956 7 C dxy
331 4.470993 13 H s 351 -4.360002 15 H s
39 -3.553851 2 C s 126 3.559598 5 C s
170 3.199243 6 C dxy 97 -3.037158 4 C s
85 -2.816576 3 C dyy 83 2.733943 3 C dxy
Vector 301 Occ=0.000000D+00 E= 4.620786D+00
MO Center= 4.8D-01, -4.0D-01, -7.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.196162 4 C dxy 97 3.071023 4 C s
213 2.821566 8 N s 341 -2.368303 14 H s
169 -2.013553 6 C dxx 180 2.019290 7 C s
143 1.900163 5 C dyy 184 -1.908555 7 C s
198 1.781695 7 C dxx 172 -1.626133 6 C dyy
Vector 302 Occ=0.000000D+00 E= 4.694343D+00
MO Center= -5.7D-02, 3.9D-01, 1.4D-05, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.216241 4 C s 184 -3.355014 7 C s
127 3.243050 5 C px 68 -3.218164 3 C s
341 -3.139924 14 H s 112 2.840806 4 C dxy
331 2.741485 13 H s 155 2.677822 6 C s
114 2.596986 4 C dyy 40 2.561594 2 C px
Vector 303 Occ=0.000000D+00 E= 4.757609D+00
MO Center= 2.4D-01, -5.0D-01, -3.9D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.208719 5 C s 184 4.008021 7 C s
213 -4.012840 8 N s 157 -3.069928 6 C py
97 -2.664429 4 C s 39 -2.382054 2 C s
68 2.156550 3 C s 186 1.990063 7 C py
127 -1.975578 5 C px 155 -1.824441 6 C s
Vector 304 Occ=0.000000D+00 E= 4.794675D+00
MO Center= 8.9D-01, -1.7D+00, -1.5D-01, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.597100 7 C s 156 3.446351 6 C px
126 -2.521790 5 C s 128 2.149007 5 C py
39 -2.042678 2 C s 185 2.028909 7 C px
225 1.542836 8 N dyz 231 -1.496943 8 N dyz
40 -1.468133 2 C px 68 1.374605 3 C s
Vector 305 Occ=0.000000D+00 E= 4.823276D+00
MO Center= 9.6D-02, -4.4D-02, -2.1D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 2.990316 7 C dxy 43 2.924014 2 C s
170 2.729915 6 C dxy 102 2.574664 4 C px
72 2.376344 3 C s 351 -1.963294 15 H s
39 1.803022 2 C s 132 -1.801320 5 C py
157 1.732728 6 C py 41 -1.719684 2 C py
Vector 306 Occ=0.000000D+00 E= 4.879630D+00
MO Center= 4.2D-01, -4.6D-01, -6.7D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.268209 3 C s 126 1.187662 5 C s
155 -0.997713 6 C s 130 -0.966471 5 C s
102 0.917590 4 C px 299 0.881025 11 O pz
68 0.843967 3 C s 133 -0.792826 5 C pz
9 0.776799 1 O pz 295 -0.706866 11 O pz
Vector 307 Occ=0.000000D+00 E= 4.911548D+00
MO Center= -2.0D+00, 2.5D-01, 2.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.369027 1 O pz 275 1.340723 10 O s
72 -1.281714 3 C s 246 -1.259071 9 O s
5 -1.087014 1 O pz 218 1.051265 8 N px
46 -1.012248 2 C pz 13 -0.995425 1 O pz
132 0.876462 5 C py 102 -0.840276 4 C px
Vector 308 Occ=0.000000D+00 E= 4.925770D+00
MO Center= 1.3D+00, -1.5D+00, -7.6D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.566107 8 N px 275 1.478488 10 O s
43 -1.362887 2 C s 101 1.341848 4 C s
246 -1.100294 9 O s 126 -0.966467 5 C s
219 0.965120 8 N py 102 -0.954510 4 C px
162 0.907195 6 C pz 132 0.886079 5 C py
Vector 309 Occ=0.000000D+00 E= 4.929052D+00
MO Center= 9.5D-01, -2.0D+00, -8.9D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.831273 3 C s 217 3.469871 8 N s
130 -3.331607 5 C s 160 -2.263863 6 C px
161 2.270454 6 C py 246 -2.267758 9 O s
132 -2.245335 5 C py 159 -2.081853 6 C s
102 1.991785 4 C px 73 1.941717 3 C px
Vector 310 Occ=0.000000D+00 E= 4.950009D+00
MO Center= 1.6D+00, -1.1D+00, -4.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.016814 3 C s 130 -3.294017 5 C s
101 3.204391 4 C s 132 -2.495334 5 C py
159 -2.450943 6 C s 217 2.220243 8 N s
275 -2.023418 10 O s 43 -1.922120 2 C s
45 -1.699491 2 C py 188 -1.704050 7 C s
Vector 311 Occ=0.000000D+00 E= 4.980568D+00
MO Center= -9.3D-01, -2.0D-01, 1.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.125213 2 C s 101 -1.784593 4 C s
54 1.769810 2 C dxy 64 -1.487595 3 C s
190 -1.464193 7 C py 182 1.398616 7 C py
73 1.315892 3 C px 85 -1.321914 3 C dyy
37 1.275109 2 C py 112 1.248763 4 C dxy
Vector 312 Occ=0.000000D+00 E= 5.010734D+00
MO Center= 7.7D-01, -1.1D+00, -1.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -3.527440 8 N s 170 3.447005 6 C dxy
213 2.470696 8 N s 157 2.211905 6 C py
199 2.084997 7 C dxy 72 2.011287 3 C s
246 2.010094 9 O s 43 1.877821 2 C s
83 -1.882178 3 C dxy 351 -1.763108 15 H s
Vector 313 Occ=0.000000D+00 E= 5.019493D+00
MO Center= -2.4D-01, 1.4D+00, 5.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.764126 3 C dxy 112 2.704785 4 C dxy
72 2.363071 3 C s 184 -2.120129 7 C s
130 -1.925701 5 C s 102 1.884851 4 C px
341 -1.848145 14 H s 331 1.818440 13 H s
85 -1.745920 3 C dyy 114 1.746939 4 C dyy
Vector 314 Occ=0.000000D+00 E= 5.144531D+00
MO Center= 1.7D-01, 4.1D-01, -4.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -3.752519 8 N s 170 3.649986 6 C dxy
141 -3.120808 5 C dxy 124 3.105066 5 C py
184 3.011855 7 C s 126 2.948748 5 C s
155 -2.896631 6 C s 199 2.553480 7 C dxy
156 2.366166 6 C px 128 2.204290 5 C py
Vector 315 Occ=0.000000D+00 E= 5.167432D+00
MO Center= 9.3D-02, -7.2D-01, -1.7D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.222945 8 N s 126 -3.800978 5 C s
217 -3.443277 8 N s 169 -3.258464 6 C dxx
184 -3.139307 7 C s 155 2.941889 6 C s
151 -2.814561 6 C s 157 2.618145 6 C py
97 2.350883 4 C s 54 -2.274363 2 C dxy
Vector 316 Occ=0.000000D+00 E= 5.343447D+00
MO Center= 1.1D+00, -1.8D+00, -3.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.708550 5 C s 213 -3.350708 8 N s
157 -3.278189 6 C py 228 3.273605 8 N dxy
155 -2.636586 6 C s 215 -2.568262 8 N py
184 2.461642 7 C s 151 1.904863 6 C s
172 1.897392 6 C dyy 156 1.843311 6 C px
Vector 317 Occ=0.000000D+00 E= 5.366987D+00
MO Center= 7.5D-01, -1.8D+00, -3.1D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.083709 7 C s 170 -2.397318 6 C dxy
169 2.338145 6 C dxx 127 -1.979480 5 C px
155 -1.917106 6 C s 180 -1.907068 7 C s
157 -1.875874 6 C py 230 -1.869352 8 N dyy
97 -1.794565 4 C s 213 -1.758644 8 N s
Vector 318 Occ=0.000000D+00 E= 5.586702D+00
MO Center= -1.9D+00, 8.5D-01, 2.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.428573 7 C s 40 -2.100200 2 C px
53 -1.917651 2 C dxx 83 -1.534980 3 C dxy
199 1.516829 7 C dxy 8 1.500049 1 O py
331 -1.247998 13 H s 39 -1.222429 2 C s
127 1.148025 5 C px 101 1.136075 4 C s
Vector 319 Occ=0.000000D+00 E= 5.660001D+00
MO Center= 1.1D+00, 8.3D-01, -1.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.927857 6 C s 184 -5.889664 7 C s
126 -4.301826 5 C s 157 3.797574 6 C py
127 3.715872 5 C px 97 3.495337 4 C s
39 3.142310 2 C s 186 -3.066761 7 C py
68 -2.979634 3 C s 170 -2.702132 6 C dxy
Vector 320 Occ=0.000000D+00 E= 6.015247D+00
MO Center= -8.0D-01, 7.3D-01, 1.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.254324 3 C s 101 3.626019 4 C s
130 -2.885409 5 C s 43 -2.629421 2 C s
155 -2.270480 6 C s 132 -2.079536 5 C py
127 -1.915724 5 C px 45 -1.900235 2 C py
97 -1.868387 4 C s 213 -1.822097 8 N s
Vector 321 Occ=0.000000D+00 E= 6.079908D+00
MO Center= -1.6D-01, 3.7D-01, 2.2D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.928247 3 C s 83 -2.859381 3 C dxy
112 -2.867126 4 C dxy 97 -2.747669 4 C s
199 2.473808 7 C dxy 56 2.306915 2 C dyy
184 2.214199 7 C s 143 -2.086133 5 C dyy
170 2.056292 6 C dxy 156 1.754496 6 C px
Vector 322 Occ=0.000000D+00 E= 6.093526D+00
MO Center= 1.1D+00, -1.5D+00, -1.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.097123 4 C s 184 -2.882979 7 C s
155 2.657974 6 C s 170 -2.630657 6 C dxy
143 2.497273 5 C dyy 126 -2.468531 5 C s
68 -2.396489 3 C s 39 2.203808 2 C s
112 2.036753 4 C dxy 213 -1.925110 8 N s
Vector 323 Occ=0.000000D+00 E= 6.268313D+00
MO Center= 1.1D+00, -2.1D+00, -2.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 1.708088 8 N px 212 -1.576379 8 N pz
258 1.337571 9 O dxz 246 -1.317715 9 O s
275 1.292172 10 O s 239 1.261699 9 O px
269 1.015914 10 O py 231 1.005276 8 N dyz
289 -0.993026 10 O dyz 241 -0.973005 9 O pz
Vector 324 Occ=0.000000D+00 E= 6.625750D+00
MO Center= 1.0D+00, -2.3D+00, -7.0D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -1.349246 7 C s 39 1.259694 2 C s
157 1.255921 6 C py 126 -1.229894 5 C s
213 1.131275 8 N s 186 -0.839001 7 C py
254 0.783052 9 O dyz 97 0.772355 4 C s
127 0.765262 5 C px 251 0.759283 9 O dxy
Vector 325 Occ=0.000000D+00 E= 6.664682D+00
MO Center= 1.3D+00, -2.1D+00, -3.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.571331 3 C s 130 -1.310313 5 C s
254 -1.162765 9 O dyz 156 1.143896 6 C px
126 -0.988636 5 C s 102 0.882773 4 C px
251 -0.884385 9 O dxy 132 -0.873139 5 C py
184 0.858408 7 C s 73 0.787012 3 C px
Vector 326 Occ=0.000000D+00 E= 6.703210D+00
MO Center= 1.4D+00, -2.1D+00, -3.9D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.819068 8 N s 213 1.248686 8 N s
157 1.185040 6 C py 72 -1.117515 3 C s
156 -1.038194 6 C px 184 -0.937888 7 C s
253 -0.757744 9 O dyy 161 0.750294 6 C py
215 0.737489 8 N py 281 0.733706 10 O dxz
Vector 327 Occ=0.000000D+00 E= 6.709816D+00
MO Center= 9.9D-01, -2.3D+00, -4.7D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.116059 7 C s 39 -1.671898 2 C s
72 -1.146314 3 C s 280 1.085534 10 O dxy
214 -1.050877 8 N px 242 0.992014 9 O s
186 0.947979 7 C py 216 0.938340 8 N pz
126 -0.909107 5 C s 271 -0.886525 10 O s
Vector 328 Occ=0.000000D+00 E= 6.735362D+00
MO Center= -1.3D+00, 6.7D-01, 2.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.594839 1 O dyz 312 1.106427 11 O dyz
28 -0.966410 1 O dyz 318 -0.671002 11 O dyz
72 0.430968 3 C s 57 0.354922 2 C dyz
102 0.334204 4 C px 130 -0.332798 5 C s
132 -0.300637 5 C py 217 0.300016 8 N s
Vector 329 Occ=0.000000D+00 E= 6.756214D+00
MO Center= 4.9D-01, 7.1D-01, -4.5D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
312 1.577327 11 O dyz 22 -1.137144 1 O dyz
318 -0.981585 11 O dyz 72 0.771392 3 C s
28 0.705460 1 O dyz 130 -0.575383 5 C s
144 0.492648 5 C dyz 132 -0.476358 5 C py
102 0.464112 4 C px 57 -0.388661 2 C dyz
Vector 330 Occ=0.000000D+00 E= 6.800626D+00
MO Center= -2.0D+00, 7.2D-01, 2.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.710547 1 O dxz 26 -1.132082 1 O dxz
310 -0.897854 11 O dxz 55 -0.624277 2 C dxz
316 0.592768 11 O dxz 142 0.326917 5 C dxz
184 0.296214 7 C s 13 -0.270203 1 O pz
18 0.227696 1 O dxx 23 -0.228059 1 O dzz
Vector 331 Occ=0.000000D+00 E= 6.818177D+00
MO Center= 1.2D+00, -1.8D+00, -1.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.917181 2 C s 170 -0.845811 6 C dxy
283 -0.817249 10 O dyz 280 -0.790589 10 O dxy
184 -0.732077 7 C s 213 0.712986 8 N s
310 0.695582 11 O dxz 289 0.616070 10 O dyz
250 -0.604706 9 O dxx 199 -0.561673 7 C dxy
Vector 332 Occ=0.000000D+00 E= 6.823333D+00
MO Center= 1.2D+00, 2.6D-01, -1.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 1.581748 11 O dxz 316 -1.079868 11 O dxz
20 0.831528 1 O dxz 142 -0.746948 5 C dxz
26 -0.570484 1 O dxz 170 0.560926 6 C dxy
155 0.402853 6 C s 199 0.398852 7 C dxy
72 0.384830 3 C s 55 -0.373165 2 C dxz
Vector 333 Occ=0.000000D+00 E= 6.861661D+00
MO Center= 1.1D+00, -2.3D+00, -1.7D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.257037 5 C s 156 -2.159300 6 C px
184 -1.864340 7 C s 128 -1.431755 5 C py
157 -1.422660 6 C py 72 1.110648 3 C s
185 -1.081695 7 C px 101 0.893227 4 C s
214 0.877947 8 N px 280 0.760559 10 O dxy
Vector 334 Occ=0.000000D+00 E= 6.908512D+00
MO Center= 1.2D+00, -2.2D+00, -2.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.943265 7 C s 156 1.597044 6 C px
126 -1.016535 5 C s 128 0.919121 5 C py
251 -0.909580 9 O dxy 185 0.871271 7 C px
281 -0.864494 10 O dxz 101 -0.739587 4 C s
254 0.725936 9 O dyz 157 0.714485 6 C py
Vector 335 Occ=0.000000D+00 E= 7.044801D+00
MO Center= 1.2D+00, -2.2D+00, -2.0D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.282672 8 N s 157 1.796157 6 C py
215 1.759695 8 N py 184 -1.147025 7 C s
251 -1.079705 9 O dxy 126 -1.033930 5 C s
257 1.007780 9 O dxy 156 -0.943754 6 C px
186 -0.924762 7 C py 39 0.867961 2 C s
Vector 336 Occ=0.000000D+00 E= 7.102818D+00
MO Center= -1.5D+00, 6.9D-01, 2.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.068636 1 O s 101 -2.584027 4 C s
72 -2.428271 3 C s 300 2.144010 11 O s
54 1.874092 2 C dxy 43 1.780238 2 C s
12 1.655550 1 O py 184 -1.635012 7 C s
130 1.435970 5 C s 141 -1.361014 5 C dxy
Vector 337 Occ=0.000000D+00 E= 7.157389D+00
MO Center= 6.5D-01, 6.8D-01, -7.4D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.214281 11 O s 155 -3.415471 6 C s
72 -2.881559 3 C s 184 2.778483 7 C s
10 -2.448840 1 O s 141 -2.180368 5 C dxy
302 1.951503 11 O py 130 1.916845 5 C s
132 1.916804 5 C py 98 1.787069 4 C px
Vector 338 Occ=0.000000D+00 E= 7.239033D+00
MO Center= 1.6D-01, -1.2D+00, -1.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.576758 9 O s 10 3.525165 1 O s
271 -2.686748 10 O s 214 -1.994704 8 N px
68 -1.783704 3 C s 216 1.721064 8 N pz
72 -1.566600 3 C s 40 1.494712 2 C px
35 -1.318843 2 C s 243 -1.228729 9 O px
Vector 339 Occ=0.000000D+00 E= 7.240621D+00
MO Center= -3.7D-01, -4.4D-01, 2.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.474700 1 O s 300 4.055311 11 O s
72 -3.059791 3 C s 271 2.877540 10 O s
127 -2.310905 5 C px 101 -2.161302 4 C s
130 2.134125 5 C s 213 -2.096588 8 N s
155 -1.896389 6 C s 126 1.869822 5 C s
Vector 340 Occ=0.000000D+00 E= 7.255477D+00
MO Center= 3.7D-01, 3.8D-01, -9.8D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 -4.479530 11 O s 10 4.167496 1 O s
68 -3.833100 3 C s 155 3.834791 6 C s
97 3.763444 4 C s 184 -3.665287 7 C s
39 2.386083 2 C s 35 -2.202096 2 C s
126 -2.082777 5 C s 122 2.071883 5 C s
Vector 341 Occ=0.000000D+00 E= 7.281127D+00
MO Center= 1.3D+00, -1.5D+00, -1.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.234721 11 O s 127 -3.662283 5 C px
97 -3.402197 4 C s 126 3.212031 5 C s
157 -3.126906 6 C py 217 -3.034493 8 N s
271 -3.022335 10 O s 184 2.972445 7 C s
242 -2.629047 9 O s 215 -2.526116 8 N py
Vector 342 Occ=0.000000D+00 E= 7.356771D+00
MO Center= -1.6D+00, 7.0D-01, 2.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.100273 1 O px 127 -1.925521 5 C px
40 1.858242 2 C px 68 -1.756829 3 C s
53 -1.619574 2 C dxx 97 -1.544530 4 C s
10 1.477289 1 O s 126 1.472777 5 C s
301 -1.467249 11 O px 300 1.402764 11 O s
Vector 343 Occ=0.000000D+00 E= 7.374284D+00
MO Center= 7.5D-01, 6.0D-01, -1.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.202790 4 C s 68 -2.697862 3 C s
72 -2.542346 3 C s 43 -2.256677 2 C s
127 2.221448 5 C px 130 2.157362 5 C s
102 -2.102085 4 C px 301 2.048038 11 O px
184 -1.952929 7 C s 73 -1.835767 3 C px
Vector 344 Occ=0.000000D+00 E= 8.475359D+00
MO Center= -4.8D-01, 1.1D+00, 7.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.806480 3 C s 39 3.376096 2 C s
93 3.288092 4 C s 180 2.947340 7 C s
122 2.663008 5 C s 217 -2.470729 8 N s
35 2.431447 2 C s 126 2.392438 5 C s
97 2.373398 4 C s 155 2.342114 6 C s
Vector 345 Occ=0.000000D+00 E= 8.582608D+00
MO Center= -4.3D-01, 7.9D-01, 7.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.199384 2 C s 126 -4.073876 5 C s
93 -3.524881 4 C s 180 3.485392 7 C s
35 3.348268 2 C s 122 -3.231410 5 C s
52 -1.758923 2 C dzz 47 -1.747640 2 C dxx
140 1.753961 5 C dxx 50 -1.727063 2 C dyy
Vector 346 Occ=0.000000D+00 E= 8.588252D+00
MO Center= -3.0D-01, 5.7D-01, 4.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.084971 6 C s 155 3.816990 6 C s
64 -3.599275 3 C s 217 -2.877924 8 N s
180 2.828610 7 C s 68 -2.697728 3 C s
122 2.122012 5 C s 93 -2.000656 4 C s
168 -1.999393 6 C dzz 163 -1.975006 6 C dxx
Vector 347 Occ=0.000000D+00 E= 8.788239D+00
MO Center= -4.3D-01, 7.5D-01, 6.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.329786 5 C s 39 5.625827 2 C s
155 -4.429410 6 C s 68 -3.697579 3 C s
35 3.176289 2 C s 122 2.909286 5 C s
151 -2.297807 6 C s 53 -2.179573 2 C dxx
64 -2.177103 3 C s 97 -2.102560 4 C s
Vector 348 Occ=0.000000D+00 E= 8.805778D+00
MO Center= -4.1D-01, 8.5D-01, 6.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.701219 4 C s 184 5.397383 7 C s
68 -4.469979 3 C s 155 -3.987706 6 C s
180 3.152111 7 C s 93 3.096359 4 C s
43 2.692105 2 C s 64 -2.473819 3 C s
101 -2.355130 4 C s 151 -2.318394 6 C s
Vector 349 Occ=0.000000D+00 E= 8.929581D+00
MO Center= -4.5D-01, 6.9D-01, 7.1D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.711892 7 C s 39 7.531814 2 C s
155 7.532463 6 C s 126 -7.345399 5 C s
97 7.217506 4 C s 68 -7.046711 3 C s
180 -2.199592 7 C s 151 1.967856 6 C s
93 1.881460 4 C s 64 -1.841819 3 C s
Vector 350 Occ=0.000000D+00 E= 1.258417D+01
MO Center= 9.2D-01, -1.7D+00, -1.5D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 6.866726 8 N s 213 6.871644 8 N s
221 -3.219343 8 N dxx 224 -3.228659 8 N dyy
226 -3.234887 8 N dzz 227 -2.642573 8 N dxx
230 -2.615534 8 N dyy 232 -2.591500 8 N dzz
205 -1.849423 8 N s 217 -1.166289 8 N s
Vector 351 Occ=0.000000D+00 E= 1.759673D+01
MO Center= -1.5D+00, -2.6D-01, 2.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.042289 1 O s 10 5.392135 1 O s
267 -3.197853 10 O s 217 -3.020321 8 N s
238 -2.917713 9 O s 271 -2.840661 10 O s
242 -2.681380 9 O s 18 -2.637891 1 O dxx
21 -2.625018 1 O dyy 23 -2.635944 1 O dzz
Vector 352 Occ=0.000000D+00 E= 1.762290D+01
MO Center= -3.0D-01, -1.2D+00, -1.7D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.722741 8 N s 6 4.492011 1 O s
238 4.508258 9 O s 242 4.171980 9 O s
267 4.160136 10 O s 10 4.005058 1 O s
271 3.869217 10 O s 246 -3.353355 9 O s
275 -3.135358 10 O s 72 3.013017 3 C s
Vector 353 Occ=0.000000D+00 E= 1.765403D+01
MO Center= 2.2D+00, 6.6D-01, -2.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 7.331687 11 O s 300 7.204134 11 O s
126 3.937275 5 C s 155 -3.289058 6 C s
308 -3.246312 11 O dxx 313 -3.238923 11 O dzz
311 -3.220560 11 O dyy 97 -3.088248 4 C s
317 -2.789126 11 O dyy 319 -2.790574 11 O dzz
Vector 354 Occ=0.000000D+00 E= 1.782190D+01
MO Center= 1.2D+00, -2.2D+00, -2.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.456313 9 O s 275 -6.470855 10 O s
271 5.757183 10 O s 242 -5.725702 9 O s
238 -5.237487 9 O s 267 5.245879 10 O s
218 -3.245892 8 N px 220 2.957240 8 N pz
250 2.347267 9 O dxx 282 -2.352925 10 O dyy
Vector 355 Occ=0.000000D+00 E= 3.453960D+01
MO Center= -4.4D-01, 1.1D+00, 7.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.497827 4 C s 39 4.098784 2 C s
64 3.440641 3 C s 155 3.438756 6 C s
93 3.281534 4 C s 180 2.922410 7 C s
101 -2.867086 4 C s 43 2.707860 2 C s
217 -2.644810 8 N s 89 -2.495707 4 C s
Vector 356 Occ=0.000000D+00 E= 3.548536D+01
MO Center= -8.8D-01, 1.2D+00, 1.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.824191 3 C s 184 -5.580763 7 C s
97 -4.834613 4 C s 64 4.066943 3 C s
155 3.491095 6 C s 60 -3.374080 3 C s
43 -2.953277 2 C s 85 -2.812627 3 C dyy
180 -2.786099 7 C s 176 2.484078 7 C s
Vector 357 Occ=0.000000D+00 E= 3.563676D+01
MO Center= -7.2D-01, 1.2D+00, 1.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.956453 2 C s 97 -4.259469 4 C s
126 3.869888 5 C s 35 3.589982 2 C s
93 -3.383869 4 C s 31 -3.128679 2 C s
68 -2.969232 3 C s 53 -2.606730 2 C dxx
89 2.595620 4 C s 184 -2.334843 7 C s
Vector 358 Occ=0.000000D+00 E= 3.571016D+01
MO Center= 1.2D-01, 4.1D-01, -7.5D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.660445 5 C s 155 -5.251766 6 C s
180 -4.083374 7 C s 122 3.542260 5 C s
118 -3.089162 5 C s 93 2.746708 4 C s
176 2.606995 7 C s 143 -2.498081 5 C dyy
140 -2.479065 5 C dxx 145 -2.117926 5 C dzz
Vector 359 Occ=0.000000D+00 E= 3.587330D+01
MO Center= -2.7D-01, 2.4D-01, 3.9D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.983080 6 C s 39 4.665798 2 C s
151 -4.465394 6 C s 35 3.419388 2 C s
147 3.259927 6 C s 122 -3.036991 5 C s
217 2.718809 8 N s 172 2.575901 6 C dyy
31 -2.517931 2 C s 169 2.089803 6 C dxx
Vector 360 Occ=0.000000D+00 E= 3.630101D+01
MO Center= -3.0D-01, 5.1D-01, 4.9D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.894177 6 C s 126 4.574614 5 C s
184 4.548641 7 C s 39 -3.683156 2 C s
97 -3.371782 4 C s 180 3.280271 7 C s
151 -3.254578 6 C s 122 2.870033 5 C s
68 2.796934 3 C s 93 -2.758942 4 C s
Vector 361 Occ=0.000000D+00 E= 5.060827D+01
MO Center= 9.2D-01, -1.7D+00, -1.5D-01, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.821898 8 N s 209 5.563643 8 N s
205 -4.501720 8 N s 230 -2.739379 8 N dyy
227 -2.716739 8 N dxx 204 2.647893 8 N s
226 -2.652923 8 N dzz 232 -2.646968 8 N dzz
221 -2.630533 8 N dxx 224 -2.631408 8 N dyy
Vector 362 Occ=0.000000D+00 E= 6.692447D+01
MO Center= 8.1D-01, -2.0D+00, -1.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.063433 8 N s 271 4.803134 10 O s
242 4.681596 9 O s 275 -3.961351 10 O s
246 -3.906536 9 O s 267 3.607179 10 O s
238 3.501544 9 O s 263 -3.006881 10 O s
234 -2.917629 9 O s 72 2.841639 3 C s
Vector 363 Occ=0.000000D+00 E= 6.710805D+01
MO Center= -2.4D+00, 5.1D-01, 3.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.345175 1 O s 6 4.847412 1 O s
2 -4.019006 1 O s 14 -3.072067 1 O s
217 3.076471 8 N s 43 2.787718 2 C s
39 2.602078 2 C s 1 2.497283 1 O s
24 -2.398340 1 O dxx 27 -2.353668 1 O dyy
Vector 364 Occ=0.000000D+00 E= 6.735523D+01
MO Center= 1.9D+00, 7.3D-01, -2.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.418116 11 O s 296 4.982177 11 O s
126 4.500362 5 C s 292 -4.215822 11 O s
155 -3.877774 6 C s 97 -3.792938 4 C s
127 -3.185281 5 C px 68 3.101419 3 C s
184 3.000174 7 C s 304 -2.827076 11 O s
Vector 365 Occ=0.000000D+00 E= 6.769736D+01
MO Center= 1.1D+00, -2.2D+00, -1.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -7.380508 10 O s 246 7.223990 9 O s
271 6.016399 10 O s 242 -5.928584 9 O s
218 -3.701245 8 N px 267 3.665951 10 O s
238 -3.609753 9 O s 220 3.375741 8 N pz
263 -3.142859 10 O s 234 3.095643 9 O s
center of mass
--------------
x = 0.04172259 y = -0.10093967 z = -0.00861655
moments of inertia (a.u.)
------------------
1384.641910881221 458.316601867256 262.040219470872
458.316601867256 1618.844934252176 -54.252758228190
262.040219470872 -54.252758228190 2840.255051868879
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 -0.708994 -0.424305 -0.424305 0.139617
1 0 1 0 2.625786 1.574435 1.574435 -0.523085
1 0 0 1 0.174162 0.104051 0.104051 -0.033941
2 2 0 0 -43.811767 -429.075384 -429.075384 814.339001
2 1 1 0 2.358021 117.193617 117.193617 -232.029212
2 1 0 1 1.008745 68.855649 68.855649 -136.702552
2 0 2 0 -43.830022 -369.851875 -369.851875 695.873728
2 0 1 1 0.561875 -13.812538 -13.812538 28.186951
2 0 0 2 -48.776809 -45.165200 -45.165200 41.553591
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 369
number of shells: 151
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 18.0 434
C 0.70 49 15.0 434
N 0.65 49 16.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 764
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.995148 1.366807 0.822675 0.000314 -0.000116 -0.000015
2 C -3.426576 1.483586 0.483966 -0.000293 -0.000005 0.000059
3 C -2.085950 3.761663 0.312319 -0.000259 0.000095 -0.000030
4 C 0.523065 3.741879 -0.032861 0.000238 0.000162 -0.000087
5 C 1.878746 1.475124 -0.247894 0.000201 -0.000286 0.000063
6 C 0.492274 -0.793737 -0.076209 0.000127 0.000288 0.000089
7 C -2.115680 -0.792654 0.312370 0.000189 -0.000313 -0.000057
8 N 1.734931 -3.278918 -0.289292 -0.000014 0.000057 -0.000055
9 O 3.608094 -3.441092 -1.668475 -0.000332 -0.000343 0.000109
10 O 0.781272 -5.052017 0.904786 0.000442 0.000008 -0.000095
11 O 4.436590 1.431085 -0.533792 -0.000369 -0.000036 0.000012
12 H -6.667332 3.071265 0.915053 -0.000242 0.000145 0.000051
13 H -3.078810 5.565445 0.454168 -0.000045 0.000112 0.000019
14 H 1.547703 5.530500 -0.139987 0.000009 0.000082 -0.000035
15 H -3.105749 -2.587557 0.474447 -0.000216 0.000005 -0.000106
16 H 5.057548 3.156261 -0.424269 0.000250 0.000146 0.000079
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 69.64 |
----------------------------------------
| WALL | 0.04 | 69.74 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -586.75596234 -6.0D-05 0.00034 0.00012 0.00365 0.00837 1322.5
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.37239 -0.00007
2 Stretch 1 12 0.97080 0.00023
3 Stretch 2 3 1.40171 0.00017
4 Stretch 2 7 1.39297 0.00027
5 Stretch 3 4 1.39270 0.00034
6 Stretch 3 13 1.09215 0.00012
7 Stretch 4 5 1.40230 0.00028
8 Stretch 4 14 1.09228 0.00008
9 Stretch 5 6 1.40999 0.00008
10 Stretch 5 11 1.36218 -0.00013
11 Stretch 6 7 1.39530 0.00019
12 Stretch 6 8 1.47466 0.00029
13 Stretch 7 15 1.08812 0.00009
14 Stretch 8 9 1.23392 -0.00031
15 Stretch 8 10 1.23868 -0.00023
16 Stretch 11 16 0.97199 0.00022
17 Bend 1 2 3 123.26098 0.00006
18 Bend 1 2 7 117.56790 -0.00006
19 Bend 2 1 12 109.12509 0.00017
20 Bend 2 3 4 120.24937 -0.00007
21 Bend 2 3 13 120.24634 0.00005
22 Bend 2 7 6 120.16703 0.00003
23 Bend 2 7 15 120.65698 -0.00011
24 Bend 3 2 7 119.17093 0.00001
25 Bend 3 4 5 121.61606 -0.00004
26 Bend 3 4 14 119.49833 0.00001
27 Bend 4 3 13 119.50402 0.00003
28 Bend 4 5 6 117.19041 0.00005
29 Bend 4 5 11 122.14010 -0.00000
30 Bend 5 4 14 118.88561 0.00003
31 Bend 5 6 7 121.58857 0.00003
32 Bend 5 6 8 121.49466 0.00002
33 Bend 5 11 16 108.25420 0.00017
34 Bend 6 5 11 120.64012 -0.00004
35 Bend 6 7 15 119.17586 0.00008
36 Bend 6 8 9 117.74061 0.00014
37 Bend 6 8 10 117.05502 0.00014
38 Bend 7 6 8 116.91634 -0.00005
39 Bend 9 8 10 125.19246 -0.00028
40 Torsion 1 2 3 4 -179.97956 -0.00001
41 Torsion 1 2 3 13 0.21159 -0.00000
42 Torsion 1 2 7 6 178.88503 0.00001
43 Torsion 1 2 7 15 -0.98178 0.00004
44 Torsion 2 3 4 5 0.75591 -0.00001
45 Torsion 2 3 4 14 -179.24290 0.00000
46 Torsion 2 7 6 5 1.46209 -0.00001
47 Torsion 2 7 6 8 -178.77224 0.00001
48 Torsion 3 2 1 12 0.00916 -0.00001
49 Torsion 3 2 7 6 -1.27065 0.00002
50 Torsion 3 2 7 15 178.86254 0.00004
51 Torsion 3 4 5 6 -0.58198 0.00002
52 Torsion 3 4 5 11 -178.62141 0.00003
53 Torsion 4 3 2 7 0.18548 -0.00001
54 Torsion 4 5 6 7 -0.52422 -0.00001
55 Torsion 4 5 6 8 179.72083 -0.00002
56 Torsion 4 5 11 16 4.23920 0.00004
57 Torsion 5 4 3 13 -179.43383 -0.00001
58 Torsion 5 6 7 15 -178.66913 -0.00003
59 Torsion 5 6 8 9 -31.99155 -0.00010
60 Torsion 5 6 8 10 149.19794 -0.00009
61 Torsion 6 5 4 14 179.41683 0.00001
62 Torsion 6 5 11 16 -173.73387 0.00005
63 Torsion 7 2 1 12 179.84659 -0.00001
64 Torsion 7 2 3 13 -179.62337 -0.00001
65 Torsion 7 6 5 11 177.54629 -0.00002
66 Torsion 7 6 8 9 148.24254 -0.00011
67 Torsion 7 6 8 10 -30.56797 -0.00011
68 Torsion 8 6 5 11 -2.20867 -0.00003
69 Torsion 8 6 7 15 1.09654 -0.00002
70 Torsion 11 5 4 14 1.37741 0.00002
71 Torsion 13 3 4 14 0.56736 -0.00001
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 369
number of shells: 151
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 18.0 434
C 0.70 49 15.0 434
N 0.65 49 16.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 764
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.76897E-07
Largest S eigenvalue : 8.56387E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
6.77D-07 1.85D-06 6.24D-06 8.56D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Time after variat. SCF: 1326.1
Time prior to 1st pass: 1326.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250574
Stack Space remaining (MW): 62.26 62256852
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -586.7559586182 -1.18D+03 5.56D-05 5.43D-05 1354.2
d= 0,ls=0.0,diis 2 -586.7559634413 -4.82D-06 1.87D-05 2.68D-05 1382.0
d= 0,ls=0.0,diis 3 -586.7559595487 3.89D-06 1.37D-05 5.99D-05 1409.9
d= 0,ls=0.0,diis 4 -586.7559659614 -6.41D-06 5.12D-06 4.79D-06 1437.7
d= 0,ls=0.0,diis 5 -586.7559663436 -3.82D-07 2.19D-06 1.04D-06 1467.0
Total DFT energy = -586.755966343599
One electron energy = -1984.809796946972
Coulomb energy = 876.190079491514
Exchange-Corr. energy = -74.950969498522
Nuclear repulsion energy = 596.814720610382
Numeric. integr. density = 79.999992486982
Total iterative time = 140.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.881109D+01
MO Center= 2.3D+00, 7.6D-01, -2.8D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.553295 11 O s 292 0.461800 11 O s
300 0.047643 11 O s 126 0.029456 5 C s
155 -0.026176 6 C s
Vector 2 Occ=2.000000D+00 E=-1.880703D+01
MO Center= -3.2D+00, 7.2D-01, 4.4D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.553288 1 O s 2 0.461856 1 O s
10 0.043387 1 O s
Vector 3 Occ=2.000000D+00 E=-1.878262D+01
MO Center= 1.9D+00, -1.8D+00, -8.8D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.553238 9 O s 234 0.461892 9 O s
246 -0.054095 9 O s 242 0.048001 9 O s
217 0.036087 8 N s
Vector 4 Occ=2.000000D+00 E=-1.878187D+01
MO Center= 4.1D-01, -2.7D+00, 4.8D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.553241 10 O s 263 0.461889 10 O s
275 -0.053922 10 O s 271 0.047892 10 O s
217 0.035993 8 N s 72 0.028117 3 C s
Vector 5 Occ=2.000000D+00 E=-1.420965D+01
MO Center= 9.2D-01, -1.7D+00, -1.5D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.559855 8 N s 205 0.455965 8 N s
213 0.053880 8 N s 209 0.027303 8 N s
Vector 6 Occ=2.000000D+00 E=-9.984286D+00
MO Center= 9.9D-01, 7.8D-01, -1.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565883 5 C s 118 0.450589 5 C s
126 0.057547 5 C s 122 0.040736 5 C s
Vector 7 Occ=2.000000D+00 E=-9.973951D+00
MO Center= -1.8D+00, 7.8D-01, 2.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565873 2 C s 31 0.450628 2 C s
39 0.071305 2 C s 35 0.037095 2 C s
53 -0.025399 2 C dxx
Vector 8 Occ=2.000000D+00 E=-9.959678D+00
MO Center= 2.6D-01, -4.2D-01, -4.0D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565842 6 C s 147 0.450449 6 C s
155 0.061297 6 C s 151 0.037965 6 C s
217 -0.028981 8 N s 172 -0.025824 6 C dyy
Vector 9 Occ=2.000000D+00 E=-9.925933D+00
MO Center= -1.1D+00, 2.0D+00, 1.6D-01, r^2= 8.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.557504 3 C s 60 0.444112 3 C s
88 0.096283 4 C s 89 0.076798 4 C s
68 0.043715 3 C s 64 0.042994 3 C s
155 0.027576 6 C s
Vector 10 Occ=2.000000D+00 E=-9.924758D+00
MO Center= 2.4D-01, 2.0D+00, -1.2D-02, r^2= 8.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.557518 4 C s 89 0.444098 4 C s
59 -0.096376 3 C s 60 -0.076670 3 C s
97 0.046628 4 C s 93 0.040590 4 C s
184 0.031195 7 C s
Vector 11 Occ=2.000000D+00 E=-9.918414D+00
MO Center= -1.1D+00, -4.2D-01, 1.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565770 7 C s 176 0.450546 7 C s
180 0.046130 7 C s 101 -0.038933 4 C s
43 0.036329 2 C s 97 0.035548 4 C s
184 0.031842 7 C s
Vector 12 Occ=2.000000D+00 E=-1.128467D+00
MO Center= 1.0D+00, -2.0D+00, -1.8D-01, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.397920 8 N s 238 0.265899 9 O s
267 0.259696 10 O s 242 0.147348 9 O s
271 0.144706 10 O s 213 0.143351 8 N s
205 -0.139180 8 N s 204 -0.093458 8 N s
217 0.090370 8 N s 234 -0.090597 9 O s
Vector 13 Occ=2.000000D+00 E=-1.004558D+00
MO Center= 2.1D+00, 8.7D-01, -2.3D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.498834 11 O s 300 0.336255 11 O s
292 -0.168475 11 O s 126 0.158969 5 C s
122 0.144928 5 C s 155 -0.115858 6 C s
291 -0.110475 11 O s 127 -0.092920 5 C px
97 -0.088660 4 C s 360 0.085873 16 H s
Vector 14 Occ=2.000000D+00 E=-9.972532D-01
MO Center= -2.9D+00, 8.7D-01, 4.0D-01, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.504633 1 O s 10 0.331378 1 O s
2 -0.169951 1 O s 35 0.144924 2 C s
39 0.117275 2 C s 1 -0.111481 1 O s
320 0.087425 12 H s 184 -0.079440 7 C s
36 -0.072700 2 C px 68 -0.068131 3 C s
Vector 15 Occ=2.000000D+00 E=-9.656418D-01
MO Center= 1.1D+00, -2.0D+00, -1.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.355816 9 O s 267 -0.356482 10 O s
271 -0.234202 10 O s 242 0.231807 9 O s
210 0.145365 8 N px 212 -0.130887 8 N pz
234 -0.119572 9 O s 263 0.119945 10 O s
206 0.101766 8 N px 208 -0.091438 8 N pz
Vector 16 Occ=2.000000D+00 E=-8.151912D-01
MO Center= -2.2D-01, 4.4D-01, 3.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.265226 6 C s 180 0.207188 7 C s
93 0.178182 4 C s 122 0.178101 5 C s
64 0.175574 3 C s 35 0.157966 2 C s
296 -0.105401 11 O s 147 -0.095611 6 C s
6 -0.090268 1 O s 184 0.080430 7 C s
Vector 17 Occ=2.000000D+00 E=-7.430206D-01
MO Center= -4.0D-02, 3.2D-01, 6.9D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.258184 6 C s 64 0.246088 3 C s
93 0.223407 4 C s 211 -0.132269 8 N py
209 -0.129171 8 N s 267 0.122947 10 O s
35 0.121101 2 C s 238 0.116241 9 O s
217 0.114389 8 N s 271 0.097875 10 O s
Vector 18 Occ=2.000000D+00 E=-7.016748D-01
MO Center= -5.8D-01, 6.5D-01, 9.0D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.264935 2 C s 180 0.256374 7 C s
122 -0.241203 5 C s 93 -0.204807 4 C s
296 0.113745 11 O s 6 -0.110019 1 O s
184 0.101499 7 C s 176 -0.094710 7 C s
31 -0.091079 2 C s 43 -0.083788 2 C s
Vector 19 Occ=2.000000D+00 E=-6.471194D-01
MO Center= 9.0D-03, 2.2D-01, 1.9D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.263728 3 C s 122 -0.216980 5 C s
209 0.215529 8 N s 180 -0.155212 7 C s
267 -0.145500 10 O s 238 -0.141572 9 O s
153 -0.132743 6 C py 213 0.130712 8 N s
271 -0.127822 10 O s 211 0.126767 8 N py
Vector 20 Occ=2.000000D+00 E=-5.988711D-01
MO Center= 2.8D-01, 8.2D-01, -1.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.220599 4 C s 180 0.181190 7 C s
35 -0.175550 2 C s 122 -0.147628 5 C s
97 0.130042 4 C s 297 0.124774 11 O px
298 0.121488 11 O py 124 0.119740 5 C py
152 -0.107396 6 C px 361 0.100083 16 H s
Vector 21 Occ=2.000000D+00 E=-5.740525D-01
MO Center= -1.2D+00, 4.7D-01, 1.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.176669 8 N s 7 0.174524 1 O px
8 -0.137193 1 O py 151 -0.137819 6 C s
35 0.130617 2 C s 11 0.122335 1 O px
321 -0.122331 12 H s 93 0.121252 4 C s
3 0.119591 1 O px 64 -0.118874 3 C s
Vector 22 Occ=2.000000D+00 E=-5.271643D-01
MO Center= 5.7D-01, 5.4D-01, -6.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.212586 3 C s 297 -0.162447 11 O px
130 -0.160510 5 C s 102 0.153921 4 C px
123 0.151555 5 C px 184 0.136138 7 C s
298 -0.135321 11 O py 180 0.121101 7 C s
132 -0.116170 5 C py 209 -0.116273 8 N s
Vector 23 Occ=2.000000D+00 E=-5.085338D-01
MO Center= 1.7D-01, -6.2D-01, 3.6D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -0.201813 10 O s 267 -0.195156 10 O s
209 0.193058 8 N s 242 -0.169178 9 O s
238 -0.168061 9 O s 151 -0.152692 6 C s
297 -0.141198 11 O px 7 -0.138426 1 O px
101 -0.130834 4 C s 180 0.120406 7 C s
Vector 24 Occ=2.000000D+00 E=-4.883825D-01
MO Center= 3.3D-01, -3.5D-01, -8.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.203745 4 C s 72 0.179086 3 C s
210 0.176808 8 N px 212 0.158771 8 N pz
43 -0.146998 2 C s 241 0.126948 9 O pz
124 -0.118946 5 C py 65 0.115427 3 C px
206 0.114822 8 N px 37 -0.111234 2 C py
Vector 25 Occ=2.000000D+00 E=-4.744563D-01
MO Center= 3.9D-01, -6.3D-01, -8.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.200124 8 N pz 72 0.185980 3 C s
211 0.154961 8 N py 239 0.141955 9 O px
130 -0.132154 5 C s 270 0.131744 10 O pz
208 0.130806 8 N pz 216 0.120900 8 N pz
242 0.119545 9 O s 238 0.118086 9 O s
Vector 26 Occ=2.000000D+00 E=-4.636250D-01
MO Center= -1.4D-01, -7.5D-01, 1.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 0.202732 10 O s 267 0.180578 10 O s
212 -0.159469 8 N pz 269 -0.134978 10 O py
211 0.132026 8 N py 242 -0.112227 9 O s
36 0.109070 2 C px 7 -0.107375 1 O px
268 -0.104771 10 O px 208 -0.103732 8 N pz
Vector 27 Occ=2.000000D+00 E=-4.525017D-01
MO Center= 5.0D-01, -7.6D-01, -1.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -0.203611 9 O s 210 0.201033 8 N px
238 -0.169167 9 O s 271 0.161724 10 O s
241 0.143174 9 O pz 269 -0.134271 10 O py
206 0.131238 8 N px 267 0.130767 10 O s
239 -0.126951 9 O px 65 -0.117613 3 C px
Vector 28 Occ=2.000000D+00 E=-4.186901D-01
MO Center= -2.3D-01, 1.1D+00, 5.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.206399 4 C py 341 0.188377 14 H s
91 0.144338 4 C py 182 0.142185 7 C py
340 0.142459 14 H s 351 -0.138613 15 H s
122 -0.117707 5 C s 64 -0.114045 3 C s
151 0.112341 6 C s 181 0.110610 7 C px
Vector 29 Occ=2.000000D+00 E=-4.034161D-01
MO Center= -5.0D-01, 5.4D-01, 5.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.176872 7 C px 152 0.164198 6 C px
177 -0.126715 7 C px 37 -0.123766 2 C py
331 0.119376 13 H s 7 -0.114816 1 O px
148 0.114886 6 C px 66 0.113633 3 C py
65 -0.097744 3 C px 122 0.091147 5 C s
Vector 30 Occ=2.000000D+00 E=-3.995391D-01
MO Center= -1.5D-01, 6.9D-01, 2.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
299 0.173788 11 O pz 125 0.172738 5 C pz
38 0.153662 2 C pz 9 0.145861 1 O pz
303 0.145817 11 O pz 13 0.123526 1 O pz
295 0.118122 11 O pz 96 0.114260 4 C pz
121 0.109807 5 C pz 67 0.108671 3 C pz
Vector 31 Occ=2.000000D+00 E=-3.875288D-01
MO Center= -7.7D-01, 4.0D-01, 1.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.188696 1 O py 10 -0.170048 1 O s
351 0.153269 15 H s 297 0.143698 11 O px
12 0.139655 1 O py 298 -0.136542 11 O py
6 -0.133952 1 O s 4 0.131705 1 O py
186 -0.127451 7 C py 182 -0.126740 7 C py
Vector 32 Occ=2.000000D+00 E=-3.712385D-01
MO Center= -6.0D-01, 7.7D-01, 9.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.239814 1 O pz 299 -0.227631 11 O pz
13 0.206188 1 O pz 303 -0.193963 11 O pz
38 0.172130 2 C pz 5 0.163359 1 O pz
295 -0.155004 11 O pz 125 -0.148519 5 C pz
34 0.111000 2 C pz 121 -0.096258 5 C pz
Vector 33 Occ=2.000000D+00 E=-3.463696D-01
MO Center= 5.1D-01, 9.4D-01, -4.8D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 0.231730 11 O py 101 -0.187124 4 C s
302 0.177871 11 O py 300 -0.175393 11 O s
72 -0.167439 3 C s 294 0.161242 11 O py
297 -0.156836 11 O px 94 -0.153771 4 C px
8 0.146839 1 O py 65 0.146193 3 C px
Vector 34 Occ=2.000000D+00 E=-3.379986D-01
MO Center= -1.4D+00, 8.4D-01, 2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.184590 1 O py 72 -0.178431 3 C s
37 -0.169225 2 C py 10 -0.158516 1 O s
66 0.155669 3 C py 41 -0.154752 2 C py
12 0.143365 1 O py 182 0.135563 7 C py
130 0.132144 5 C s 4 0.129227 1 O py
Vector 35 Occ=2.000000D+00 E=-2.984278D-01
MO Center= -3.6D-01, 6.4D-01, 5.9D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.242407 1 O pz 299 0.242323 11 O pz
13 0.215040 1 O pz 303 0.213841 11 O pz
5 0.165361 1 O pz 295 0.165179 11 O pz
154 -0.138162 6 C pz 183 -0.121571 7 C pz
96 -0.116967 4 C pz 67 -0.113896 3 C pz
Vector 36 Occ=2.000000D+00 E=-2.762148D-01
MO Center= 1.1D+00, -2.2D+00, -2.0D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.378397 3 C s 130 -0.299009 5 C s
241 0.248011 9 O pz 270 -0.248450 10 O pz
217 0.232327 8 N s 274 -0.218402 10 O pz
245 0.216629 9 O pz 159 -0.205743 6 C s
132 -0.203151 5 C py 239 0.192181 9 O px
Vector 37 Occ=2.000000D+00 E=-2.708433D-01
MO Center= -1.6D-01, 1.6D-01, 1.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.191971 3 C pz 96 0.188865 4 C pz
154 -0.182239 6 C pz 268 0.177970 10 O px
272 0.158363 10 O px 183 -0.151245 7 C pz
71 0.148547 3 C pz 100 0.146939 4 C pz
158 -0.143048 6 C pz 63 0.124185 3 C pz
Vector 38 Occ=2.000000D+00 E=-2.594061D-01
MO Center= 1.0D+00, -1.8D+00, -2.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.276900 9 O py 244 0.248931 9 O py
269 0.235513 10 O py 273 0.202234 10 O py
217 -0.197525 8 N s 236 0.193543 9 O py
265 0.166848 10 O py 153 0.120887 6 C py
268 -0.114233 10 O px 272 -0.112592 10 O px
Vector 39 Occ=2.000000D+00 E=-2.382110D-01
MO Center= 8.8D-01, -1.7D+00, -1.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.291565 9 O py 244 0.268064 9 O py
268 0.206175 10 O px 236 0.200391 9 O py
272 0.179981 10 O px 270 -0.161302 10 O pz
264 0.143253 10 O px 273 -0.140187 10 O py
274 -0.136834 10 O pz 269 -0.132063 10 O py
Vector 40 Occ=2.000000D+00 E=-2.102108D-01
MO Center= -4.5D-01, 7.0D-01, 6.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.205215 1 O pz 299 -0.195983 11 O pz
13 0.193273 1 O pz 38 -0.183940 2 C pz
303 -0.184753 11 O pz 125 0.181367 5 C pz
42 -0.166054 2 C pz 129 0.164315 5 C pz
5 0.140337 1 O pz 183 -0.135582 7 C pz
Vector 41 Occ=0.000000D+00 E=-1.207476D-01
MO Center= 6.2D-01, -1.2D+00, -1.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.326714 3 C s 216 -0.244897 8 N pz
212 -0.229751 8 N pz 130 -0.215393 5 C s
245 0.194957 9 O pz 274 0.188525 10 O pz
214 -0.186230 8 N px 241 0.184290 9 O pz
270 0.176172 10 O pz 210 -0.172458 8 N px
Vector 42 Occ=0.000000D+00 E=-6.401294D-02
MO Center= -7.5D-02, 5.4D-01, 2.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.438148 4 C pz 162 -0.339995 6 C pz
100 0.327522 4 C pz 191 0.317624 7 C pz
75 -0.299273 3 C pz 187 0.279734 7 C pz
96 0.237357 4 C pz 220 0.229054 8 N pz
217 -0.218512 8 N s 71 -0.212482 3 C pz
Vector 43 Occ=0.000000D+00 E=-4.134438D-02
MO Center= -2.0D-01, 1.3D+00, 2.1D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.621760 8 N s 343 -0.592802 14 H s
43 0.571903 2 C s 333 -0.558408 13 H s
130 0.403037 5 C s 161 0.393584 6 C py
74 0.384225 3 C py 101 -0.379539 4 C s
103 0.373177 4 C py 363 -0.372923 16 H s
Vector 44 Occ=0.000000D+00 E=-3.929493D-02
MO Center= -1.3D+00, 2.1D+00, 3.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.226703 2 C s 333 -1.078538 13 H s
343 -0.895950 14 H s 74 0.794596 3 C py
102 0.661087 4 C px 72 0.644257 3 C s
161 0.600396 6 C py 101 -0.567935 4 C s
323 -0.530606 12 H s 45 0.467373 2 C py
Vector 45 Occ=0.000000D+00 E=-3.458912D-02
MO Center= 1.4D-01, 2.3D+00, 9.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.696471 2 C s 101 -1.688852 4 C s
72 1.335983 3 C s 103 -1.174035 4 C py
343 1.109105 14 H s 130 -1.085563 5 C s
74 0.981680 3 C py 73 0.942746 3 C px
102 0.825790 4 C px 363 0.705055 16 H s
Vector 46 Occ=0.000000D+00 E=-9.175858D-03
MO Center= -3.4D-01, 2.7D+00, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.477396 4 C s 72 2.431031 3 C s
333 -1.748561 13 H s 343 -1.678527 14 H s
217 -1.058338 8 N s 43 -0.997483 2 C s
73 -0.898708 3 C px 323 0.846270 12 H s
102 0.823233 4 C px 363 0.784796 16 H s
Vector 47 Occ=0.000000D+00 E= 8.594334D-03
MO Center= -1.2D+00, -1.1D+00, 9.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 -3.645247 15 H s 43 3.355388 2 C s
190 -3.122435 7 C py 102 3.073842 4 C px
101 -2.914354 4 C s 161 2.787651 6 C py
217 2.433289 8 N s 132 -2.041413 5 C py
45 1.765318 2 C py 189 -1.720356 7 C px
Vector 48 Occ=0.000000D+00 E= 2.161677D-02
MO Center= -8.7D-01, 6.6D-01, 1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.894506 3 C s 130 -4.230410 5 C s
217 3.720184 8 N s 333 -3.573448 13 H s
102 3.245080 4 C px 74 2.798888 3 C py
353 2.466104 15 H s 159 -2.264588 6 C s
132 -2.250646 5 C py 161 1.903209 6 C py
Vector 49 Occ=0.000000D+00 E= 3.350553D-02
MO Center= -2.8D-01, 2.1D+00, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.911712 14 H s 103 -4.609406 4 C py
333 -3.948447 13 H s 72 3.452562 3 C s
101 -3.069659 4 C s 74 3.047080 3 C py
43 2.604612 2 C s 130 -2.022785 5 C s
363 -1.687534 16 H s 73 1.501164 3 C px
Vector 50 Occ=0.000000D+00 E= 3.841988D-02
MO Center= -5.5D-01, 1.6D+00, 3.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 1.308126 9 O s 72 1.151490 3 C s
162 -1.050127 6 C pz 220 0.936560 8 N pz
218 -0.899590 8 N px 275 -0.836456 10 O s
133 0.790413 5 C pz 343 0.743332 14 H s
43 0.731766 2 C s 75 0.695093 3 C pz
Vector 51 Occ=0.000000D+00 E= 5.549446D-02
MO Center= -1.9D-01, 9.7D-01, 2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.234015 3 C s 130 -2.866206 5 C s
159 -2.220275 6 C s 101 2.107765 4 C s
217 1.853489 8 N s 160 -1.782981 6 C px
132 -1.687802 5 C py 43 -1.640730 2 C s
104 -1.616767 4 C pz 188 -1.543906 7 C s
Vector 52 Occ=0.000000D+00 E= 5.804046D-02
MO Center= -2.6D-01, -3.7D-01, -1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.025180 3 C s 130 -6.394394 5 C s
159 -4.225638 6 C s 102 3.872902 4 C px
132 -3.861484 5 C py 161 3.598696 6 C py
44 -3.556923 2 C px 160 -3.201569 6 C px
73 3.155538 3 C px 333 2.882974 13 H s
Vector 53 Occ=0.000000D+00 E= 6.182342D-02
MO Center= -8.9D-01, 2.1D+00, 2.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.281881 5 C s 43 2.180247 2 C s
73 -2.025018 3 C px 323 -2.031337 12 H s
343 -1.968071 14 H s 159 1.951122 6 C s
188 1.943187 7 C s 45 1.835651 2 C py
102 1.814592 4 C px 333 -1.747243 13 H s
Vector 54 Occ=0.000000D+00 E= 6.915178D-02
MO Center= 6.6D-01, 1.1D+00, -5.8D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.804069 4 C s 43 -4.729204 2 C s
44 -3.934793 2 C px 74 -3.482025 3 C py
363 3.249335 16 H s 102 -3.213978 4 C px
353 -2.899972 15 H s 73 -2.748151 3 C px
190 -2.575527 7 C py 323 -2.493443 12 H s
Vector 55 Occ=0.000000D+00 E= 7.186180D-02
MO Center= -3.2D-01, 4.5D-01, 1.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.959304 3 C s 102 1.907305 4 C px
132 -1.691748 5 C py 130 -1.666910 5 C s
75 -1.189214 3 C pz 343 -0.947235 14 H s
161 0.885126 6 C py 159 -0.830235 6 C s
133 0.817318 5 C pz 101 0.809009 4 C s
Vector 56 Occ=0.000000D+00 E= 8.097200D-02
MO Center= -9.6D-01, 1.5D+00, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.096378 3 C s 102 9.116172 4 C px
130 -8.623903 5 C s 132 -6.243371 5 C py
73 6.197529 3 C px 43 5.829254 2 C s
343 -5.248382 14 H s 159 -3.818241 6 C s
323 2.210074 12 H s 161 2.026878 6 C py
Vector 57 Occ=0.000000D+00 E= 9.256263D-02
MO Center= -8.9D-01, 2.5D+00, 4.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 5.929395 13 H s 101 -5.379074 4 C s
161 -4.637816 6 C py 73 3.899102 3 C px
217 -3.769662 8 N s 74 -3.483002 3 C py
43 3.244771 2 C s 103 -2.848040 4 C py
130 -2.254158 5 C s 343 2.258722 14 H s
Vector 58 Occ=0.000000D+00 E= 9.459219D-02
MO Center= -2.2D-01, 6.1D-01, 3.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.260941 2 C s 102 9.787966 4 C px
101 -9.485205 4 C s 72 8.636132 3 C s
73 8.589781 3 C px 130 -7.934100 5 C s
132 -4.879533 5 C py 343 -4.254270 14 H s
74 3.197689 3 C py 45 3.079667 2 C py
Vector 59 Occ=0.000000D+00 E= 9.778875D-02
MO Center= -6.5D-01, 7.3D-01, -1.8D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.695846 2 C pz 217 2.355584 8 N s
43 -2.141182 2 C s 133 -2.083731 5 C pz
162 1.792465 6 C pz 191 -1.774966 7 C pz
101 1.728946 4 C s 102 -1.712208 4 C px
72 -1.641756 3 C s 74 -1.519026 3 C py
Vector 60 Occ=0.000000D+00 E= 1.031960D-01
MO Center= 2.9D-01, 9.2D-01, -1.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.032247 4 C s 217 7.449571 8 N s
43 -6.254001 2 C s 131 6.247644 5 C px
72 6.205876 3 C s 74 -5.525537 3 C py
44 -5.162558 2 C px 159 -5.131019 6 C s
333 4.670668 13 H s 130 -4.323921 5 C s
Vector 61 Occ=0.000000D+00 E= 1.067551D-01
MO Center= -4.6D-01, 1.6D-02, 3.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.965544 3 C s 101 8.646797 4 C s
130 -7.344175 5 C s 132 -6.335296 5 C py
43 -4.969420 2 C s 45 -4.781341 2 C py
159 -4.634782 6 C s 74 -4.191455 3 C py
103 -4.077613 4 C py 333 3.962759 13 H s
Vector 62 Occ=0.000000D+00 E= 1.131808D-01
MO Center= -7.1D-02, 5.4D-01, -1.7D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.414590 3 C s 101 5.857260 4 C s
43 -4.879939 2 C s 130 -4.396837 5 C s
45 -4.363568 2 C py 133 -3.274123 5 C pz
132 -2.797422 5 C py 73 -2.452247 3 C px
103 -2.339883 4 C py 159 -2.177529 6 C s
Vector 63 Occ=0.000000D+00 E= 1.153343D-01
MO Center= -3.9D-01, 4.2D-01, 8.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.827979 2 C s 101 -3.243497 4 C s
162 3.013427 6 C pz 73 2.870674 3 C px
75 2.746323 3 C pz 102 2.472035 4 C px
104 -2.312986 4 C pz 46 -2.148262 2 C pz
130 -2.075031 5 C s 72 1.993918 3 C s
Vector 64 Occ=0.000000D+00 E= 1.208002D-01
MO Center= -1.1D+00, 6.0D-01, 1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -20.798639 4 C s 43 19.481661 2 C s
72 -15.594365 3 C s 45 12.527480 2 C py
103 9.638749 4 C py 73 9.513967 3 C px
130 8.645640 5 C s 188 8.389976 7 C s
190 -7.330214 7 C py 343 -6.892357 14 H s
Vector 65 Occ=0.000000D+00 E= 1.228630D-01
MO Center= -8.7D-01, 3.6D-01, 5.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.066744 2 C s 101 -19.894276 4 C s
73 10.580401 3 C px 74 8.834832 3 C py
45 8.071404 2 C py 103 -7.377865 4 C py
353 -6.997524 15 H s 190 -6.822784 7 C py
217 6.681361 8 N s 343 5.920565 14 H s
Vector 66 Occ=0.000000D+00 E= 1.307832D-01
MO Center= 9.0D-02, 7.1D-01, -6.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.874000 3 C s 101 17.361542 4 C s
130 -12.647909 5 C s 132 -11.522872 5 C py
43 -11.180498 2 C s 159 -8.580682 6 C s
74 -7.064622 3 C py 102 6.305020 4 C px
188 -5.743631 7 C s 246 -4.131389 9 O s
Vector 67 Occ=0.000000D+00 E= 1.426912D-01
MO Center= 2.0D-01, 7.7D-02, 1.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.919271 3 C s 102 14.880767 4 C px
130 -12.663061 5 C s 132 -11.340329 5 C py
131 -8.044342 5 C px 343 -7.252814 14 H s
353 -5.240623 15 H s 189 -5.004734 7 C px
190 -5.027996 7 C py 159 -4.809675 6 C s
Vector 68 Occ=0.000000D+00 E= 1.461239D-01
MO Center= 1.4D-01, 3.2D-01, 5.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.210964 3 C s 101 9.210986 4 C s
132 -9.182960 5 C py 130 -8.423713 5 C s
162 -7.485965 6 C pz 159 -6.154861 6 C s
246 5.772881 9 O s 275 -5.752343 10 O s
43 -5.603407 2 C s 220 5.310711 8 N pz
Vector 69 Occ=0.000000D+00 E= 1.584874D-01
MO Center= -2.2D-01, 1.8D-01, 4.4D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.580387 3 C s 130 -15.852158 5 C s
132 -12.624781 5 C py 102 11.981490 4 C px
159 -8.880727 6 C s 75 -5.578856 3 C pz
46 5.536260 2 C pz 133 -5.349494 5 C pz
73 5.270004 3 C px 191 -5.251208 7 C pz
Vector 70 Occ=0.000000D+00 E= 1.649998D-01
MO Center= -3.7D-01, 4.9D-01, -1.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 35.090509 3 C s 130 -24.545805 5 C s
102 18.803148 4 C px 132 -17.098417 5 C py
159 -13.006261 6 C s 217 9.841524 8 N s
103 -7.630090 4 C py 188 -6.927103 7 C s
101 6.847426 4 C s 161 6.300968 6 C py
Vector 71 Occ=0.000000D+00 E= 1.682052D-01
MO Center= -5.1D-01, 4.4D-01, -5.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 34.088374 3 C s 130 -25.450495 5 C s
102 18.732360 4 C px 132 -17.112412 5 C py
73 13.934291 3 C px 159 -13.634035 6 C s
44 -9.841698 2 C px 160 -9.145798 6 C px
43 8.565872 2 C s 103 -8.385484 4 C py
Vector 72 Occ=0.000000D+00 E= 1.729039D-01
MO Center= -1.7D-02, -9.9D-02, 5.1D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.250755 2 C s 72 19.761485 3 C s
73 17.728222 3 C px 130 -15.956882 5 C s
101 -15.665077 4 C s 217 -15.561889 8 N s
102 13.054998 4 C px 103 -8.898999 4 C py
161 -8.136379 6 C py 45 7.164148 2 C py
Vector 73 Occ=0.000000D+00 E= 1.794777D-01
MO Center= -7.5D-01, 7.2D-01, 5.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.154546 3 C s 130 -22.317187 5 C s
101 22.204516 4 C s 132 -16.213496 5 C py
159 -14.164970 6 C s 43 -13.226652 2 C s
188 -11.108458 7 C s 44 -10.298135 2 C px
102 9.987079 4 C px 45 -9.457901 2 C py
Vector 74 Occ=0.000000D+00 E= 1.858276D-01
MO Center= -2.0D-01, 4.1D-01, -1.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 23.530020 4 C s 43 -21.351369 2 C s
73 -17.635166 3 C px 217 -14.349391 8 N s
130 13.236667 5 C s 102 -11.498807 4 C px
161 -10.812892 6 C py 72 -10.175626 3 C s
132 8.364909 5 C py 45 -7.695842 2 C py
Vector 75 Occ=0.000000D+00 E= 1.868598D-01
MO Center= 8.7D-02, 3.4D-01, -1.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 56.284479 4 C s 43 -47.206789 2 C s
45 -24.366354 2 C py 73 -21.301933 3 C px
72 20.777172 3 C s 74 -14.541714 3 C py
102 -13.059605 4 C px 131 11.616741 5 C px
159 -11.108760 6 C s 188 -10.797676 7 C s
Vector 76 Occ=0.000000D+00 E= 1.988545D-01
MO Center= 2.0D-01, -1.2D-01, -3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.408414 2 C s 101 -12.809892 4 C s
102 10.700035 4 C px 217 -10.353680 8 N s
73 9.870455 3 C px 72 8.013424 3 C s
130 -6.605818 5 C s 74 5.949216 3 C py
161 -5.614058 6 C py 275 3.382757 10 O s
Vector 77 Occ=0.000000D+00 E= 2.062272D-01
MO Center= 2.6D-02, -6.9D-01, 2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.698676 4 C s 72 9.797285 3 C s
43 -9.714674 2 C s 130 -7.043945 5 C s
74 -6.071607 3 C py 45 -5.495423 2 C py
159 -5.332728 6 C s 189 4.771319 7 C px
188 -4.243309 7 C s 44 -4.008636 2 C px
Vector 78 Occ=0.000000D+00 E= 2.096079D-01
MO Center= 4.3D-01, 4.3D-01, 1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.387884 3 C s 130 -13.396116 5 C s
101 12.708142 4 C s 217 -12.354379 8 N s
132 -10.355249 5 C py 43 -8.013155 2 C s
103 -7.577241 4 C py 45 -6.756652 2 C py
159 -6.788024 6 C s 188 -6.096516 7 C s
Vector 79 Occ=0.000000D+00 E= 2.168846D-01
MO Center= -2.2D-02, 9.0D-01, 8.8D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 44.640411 3 C s 130 -32.795576 5 C s
102 26.836106 4 C px 43 19.921522 2 C s
132 -17.031494 5 C py 103 -15.736335 4 C py
73 15.508887 3 C px 74 13.793402 3 C py
159 -13.810274 6 C s 101 -11.271457 4 C s
Vector 80 Occ=0.000000D+00 E= 2.294583D-01
MO Center= -7.6D-01, 1.3D-01, 3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.534470 4 C s 43 -15.186935 2 C s
72 13.549449 3 C s 132 -11.053477 5 C py
189 8.512428 7 C px 73 -8.247209 3 C px
44 -6.790213 2 C px 45 -6.310265 2 C py
161 6.230199 6 C py 160 -6.099411 6 C px
Vector 81 Occ=0.000000D+00 E= 2.391777D-01
MO Center= -9.7D-01, 4.3D-01, -7.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 18.618600 4 C px 43 18.345555 2 C s
72 17.386721 3 C s 130 -15.422329 5 C s
73 15.304650 3 C px 132 -11.407050 5 C py
101 -11.283492 4 C s 343 -6.005906 14 H s
45 5.964250 2 C py 217 -4.762842 8 N s
Vector 82 Occ=0.000000D+00 E= 2.474841D-01
MO Center= -2.0D-01, -2.8D-01, -1.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 9.785414 6 C px 44 8.835906 2 C px
218 -8.780986 8 N px 246 7.714768 9 O s
189 -7.079817 7 C px 102 6.816764 4 C px
217 -6.111404 8 N s 275 -5.540585 10 O s
343 -5.303485 14 H s 333 5.037762 13 H s
Vector 83 Occ=0.000000D+00 E= 2.484812D-01
MO Center= -7.9D-01, 1.8D-01, 2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 39.742797 2 C s 72 39.700026 3 C s
102 30.640140 4 C px 101 -29.967893 4 C s
130 -29.797583 5 C s 73 28.957697 3 C px
132 -19.602476 5 C py 103 -15.966259 4 C py
74 14.303035 3 C py 190 -12.860706 7 C py
Vector 84 Occ=0.000000D+00 E= 2.543291D-01
MO Center= -2.5D-01, 7.9D-01, -5.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.945006 2 C s 101 -24.671514 4 C s
73 23.052544 3 C px 102 21.639966 4 C px
130 -17.863627 5 C s 72 16.455597 3 C s
45 10.014127 2 C py 132 -6.162908 5 C py
74 5.624258 3 C py 126 5.580939 5 C s
Vector 85 Occ=0.000000D+00 E= 2.607013D-01
MO Center= -2.6D-01, 5.0D-01, -1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 56.480939 3 C s 130 -37.214878 5 C s
132 -29.845299 5 C py 101 28.960505 4 C s
102 22.371943 4 C px 159 -21.311968 6 C s
45 -14.251875 2 C py 188 -13.886235 7 C s
43 -11.402886 2 C s 160 -10.535810 6 C px
Vector 86 Occ=0.000000D+00 E= 2.708328D-01
MO Center= 1.0D+00, 4.9D-01, -3.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 6.340440 5 C pz 162 -5.227513 6 C pz
72 4.026576 3 C s 46 -3.955190 2 C pz
101 3.749746 4 C s 191 3.634287 7 C pz
104 -3.529535 4 C pz 132 -3.482688 5 C py
44 3.098409 2 C px 217 2.958710 8 N s
Vector 87 Occ=0.000000D+00 E= 2.763747D-01
MO Center= 1.1D+00, -7.6D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.437812 2 C s 101 -23.913225 4 C s
102 18.340605 4 C px 72 17.435268 3 C s
130 -16.870020 5 C s 73 16.530330 3 C px
217 11.846516 8 N s 74 9.849449 3 C py
103 -8.582737 4 C py 159 -7.358035 6 C s
Vector 88 Occ=0.000000D+00 E= 2.861019D-01
MO Center= 3.2D-01, -6.2D-01, 4.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -14.311827 4 C s 43 13.500802 2 C s
74 10.999168 3 C py 217 -7.204824 8 N s
219 -6.618883 8 N py 102 6.094159 4 C px
162 -5.514823 6 C pz 159 5.425133 6 C s
246 5.382859 9 O s 333 -5.023997 13 H s
Vector 89 Occ=0.000000D+00 E= 2.920375D-01
MO Center= 2.3D-01, 6.3D-01, -7.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 12.565515 4 C py 343 -8.918841 14 H s
102 8.032648 4 C px 161 6.610628 6 C py
43 5.423445 2 C s 44 5.324616 2 C px
132 -5.105420 5 C py 162 5.084765 6 C pz
97 4.561121 4 C s 188 4.468888 7 C s
Vector 90 Occ=0.000000D+00 E= 2.975631D-01
MO Center= -3.7D-01, -3.3D-01, -1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.029504 3 C s 101 13.077219 4 C s
45 -12.821224 2 C py 43 -12.638968 2 C s
190 10.356469 7 C py 103 -9.761200 4 C py
130 -8.417192 5 C s 189 6.601998 7 C px
73 -6.393698 3 C px 74 6.273612 3 C py
Vector 91 Occ=0.000000D+00 E= 2.979881D-01
MO Center= -2.9D-01, 4.0D-01, 2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 25.890888 4 C s 72 22.342404 3 C s
43 -21.374802 2 C s 130 -15.486445 5 C s
45 -13.631005 2 C py 132 -13.521688 5 C py
159 -11.136839 6 C s 188 -10.256039 7 C s
44 -5.680251 2 C px 189 5.531585 7 C px
Vector 92 Occ=0.000000D+00 E= 3.063259D-01
MO Center= 5.1D-01, -5.7D-01, -3.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.757750 2 C s 101 -20.059401 4 C s
73 16.098295 3 C px 102 15.140131 4 C px
72 13.404574 3 C s 130 -10.520380 5 C s
45 9.632485 2 C py 190 -8.727375 7 C py
132 -8.164830 5 C py 103 -7.138007 4 C py
Vector 93 Occ=0.000000D+00 E= 3.145604D-01
MO Center= 3.1D-01, -3.8D-01, -1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.579206 3 C s 101 24.340138 4 C s
130 -24.135406 5 C s 132 -18.319244 5 C py
159 -16.687286 6 C s 160 -14.371785 6 C px
43 -12.869137 2 C s 74 -11.741681 3 C py
189 11.020142 7 C px 44 -10.069373 2 C px
Vector 94 Occ=0.000000D+00 E= 3.197011D-01
MO Center= -9.7D-02, -1.6D-01, 5.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.876363 2 C s 101 -10.561104 4 C s
73 10.031636 3 C px 130 -8.911096 5 C s
45 7.180904 2 C py 72 6.674146 3 C s
102 6.678342 4 C px 131 6.283411 5 C px
132 -6.272882 5 C py 14 -5.658365 1 O s
Vector 95 Occ=0.000000D+00 E= 3.267706D-01
MO Center= 6.1D-01, -6.5D-01, 1.6D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.547931 3 C s 132 -18.191127 5 C py
130 -16.501765 5 C s 102 12.437776 4 C px
159 -10.435399 6 C s 161 9.764287 6 C py
73 7.497267 3 C px 190 -6.177637 7 C py
131 5.831834 5 C px 188 -5.285826 7 C s
Vector 96 Occ=0.000000D+00 E= 3.290422D-01
MO Center= -6.4D-01, -2.6D-01, -7.7D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.710265 3 C s 73 7.794014 3 C px
130 -7.714785 5 C s 132 -7.412253 5 C py
14 -6.346956 1 O s 43 6.369266 2 C s
102 5.920401 4 C px 304 -5.443766 11 O s
44 -4.284254 2 C px 159 -3.995321 6 C s
Vector 97 Occ=0.000000D+00 E= 3.466586D-01
MO Center= 8.1D-01, -2.1D-01, -1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.460349 3 C s 102 19.150927 4 C px
130 -17.758276 5 C s 43 16.506917 2 C s
132 -13.648464 5 C py 73 10.994399 3 C px
101 -9.220565 4 C s 131 -8.528686 5 C px
304 8.336646 11 O s 189 -7.386885 7 C px
Vector 98 Occ=0.000000D+00 E= 3.471235D-01
MO Center= -2.7D-01, -7.1D-01, 4.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 44.294989 4 C s 72 36.845712 3 C s
43 -33.594831 2 C s 130 -22.244054 5 C s
45 -19.032547 2 C py 159 -17.564789 6 C s
132 -15.899360 5 C py 188 -13.007960 7 C s
160 -12.804058 6 C px 189 11.621173 7 C px
Vector 99 Occ=0.000000D+00 E= 3.527428D-01
MO Center= -8.2D-02, -5.7D-01, 2.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.245498 3 C s 130 -21.739523 5 C s
132 -17.823811 5 C py 102 14.009172 4 C px
101 13.200208 4 C s 159 -11.536519 6 C s
189 10.309362 7 C px 160 -8.998382 6 C px
44 -7.023125 2 C px 188 -6.816273 7 C s
Vector 100 Occ=0.000000D+00 E= 3.618479D-01
MO Center= 7.2D-01, -9.1D-01, -2.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.229441 3 C s 130 -16.312425 5 C s
102 13.311480 4 C px 132 -11.638819 5 C py
73 9.496030 3 C px 217 -9.295464 8 N s
159 -7.263155 6 C s 43 6.911122 2 C s
189 6.572180 7 C px 246 5.107896 9 O s
Vector 101 Occ=0.000000D+00 E= 3.840221D-01
MO Center= 9.0D-01, -1.4D-01, -7.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.362991 2 C s 101 -19.760334 4 C s
217 -17.967376 8 N s 102 15.574825 4 C px
72 15.341860 3 C s 73 15.299304 3 C px
130 -14.375532 5 C s 275 10.881119 10 O s
304 10.603202 11 O s 131 -9.282390 5 C px
Vector 102 Occ=0.000000D+00 E= 3.863759D-01
MO Center= -9.1D-01, 2.7D-02, 1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.914906 3 C s 130 -22.534685 5 C s
217 20.211973 8 N s 73 19.174564 3 C px
43 18.985936 2 C s 102 16.421939 4 C px
160 -15.178768 6 C px 44 -14.935269 2 C px
132 -14.613698 5 C py 189 13.511787 7 C px
Vector 103 Occ=0.000000D+00 E= 4.106695D-01
MO Center= -2.0D-01, 1.2D+00, 1.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.123098 3 C s 101 17.038424 4 C s
217 15.315205 8 N s 43 -12.040317 2 C s
130 -11.189139 5 C s 132 -10.054192 5 C py
275 -7.945661 10 O s 159 -7.892240 6 C s
45 -7.197235 2 C py 188 -6.440266 7 C s
Vector 104 Occ=0.000000D+00 E= 4.273503D-01
MO Center= -6.1D-02, 2.8D-01, -2.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 27.273103 8 N s 161 13.777909 6 C py
246 -11.188545 9 O s 160 -10.701996 6 C px
159 -6.530428 6 C s 275 -6.431836 10 O s
184 -6.078319 7 C s 155 -6.023037 6 C s
132 -5.756524 5 C py 130 -5.522919 5 C s
Vector 105 Occ=0.000000D+00 E= 4.332614D-01
MO Center= -8.6D-01, 1.0D+00, 1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.227556 3 C s 43 -9.371795 2 C s
101 8.868986 4 C s 130 -8.186719 5 C s
45 -7.887828 2 C py 103 -7.440894 4 C py
44 7.257364 2 C px 68 -7.272703 3 C s
73 -7.142695 3 C px 14 7.064647 1 O s
Vector 106 Occ=0.000000D+00 E= 4.403234D-01
MO Center= -3.0D-01, 1.1D+00, 8.2D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 9.104928 8 N s 246 -6.466143 9 O s
101 6.174036 4 C s 160 -6.036913 6 C px
161 5.290516 6 C py 218 4.588284 8 N px
190 -4.475046 7 C py 72 4.320639 3 C s
43 -3.837949 2 C s 184 -3.706635 7 C s
Vector 107 Occ=0.000000D+00 E= 4.456485D-01
MO Center= -3.6D-01, 8.7D-01, 1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.780664 4 C s 304 8.424342 11 O s
43 -7.563576 2 C s 72 7.507571 3 C s
74 -7.303255 3 C py 184 7.186318 7 C s
130 -7.052537 5 C s 246 6.913571 9 O s
97 -6.700174 4 C s 188 -6.414286 7 C s
Vector 108 Occ=0.000000D+00 E= 4.619413D-01
MO Center= 3.7D-01, 4.2D-01, -1.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.530566 4 C s 72 16.237088 3 C s
43 -14.122255 2 C s 132 -9.572249 5 C py
217 9.258140 8 N s 45 -8.595117 2 C py
130 -8.487344 5 C s 159 -7.034704 6 C s
73 -5.404278 3 C px 275 -5.320170 10 O s
Vector 109 Occ=0.000000D+00 E= 4.665722D-01
MO Center= 7.7D-01, -1.6D+00, -5.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 21.852688 9 O s 275 -21.505022 10 O s
218 -13.664684 8 N px 220 13.038131 8 N pz
72 12.074373 3 C s 132 -7.500674 5 C py
219 -7.063051 8 N py 162 -5.642037 6 C pz
102 5.373038 4 C px 184 -5.327065 7 C s
Vector 110 Occ=0.000000D+00 E= 4.706167D-01
MO Center= -5.4D-01, 1.4D+00, 5.9D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.796266 3 C s 160 -3.622176 6 C px
217 3.326983 8 N s 130 -3.243876 5 C s
189 3.241068 7 C px 246 -3.001750 9 O s
44 -2.822192 2 C px 218 2.617827 8 N px
162 2.525473 6 C pz 159 -2.394386 6 C s
Vector 111 Occ=0.000000D+00 E= 4.875220D-01
MO Center= -1.2D+00, 8.3D-01, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.942419 3 C s 130 -22.386568 5 C s
102 16.968799 4 C px 132 -16.216128 5 C py
73 10.955729 3 C px 159 -10.873678 6 C s
44 -6.874352 2 C px 14 -6.780628 1 O s
188 -6.270218 7 C s 101 6.127004 4 C s
Vector 112 Occ=0.000000D+00 E= 4.980988D-01
MO Center= -1.7D-01, 3.4D-01, -1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.453507 3 C s 101 14.790840 4 C s
130 -11.744556 5 C s 132 -10.266793 5 C py
43 -10.094162 2 C s 155 -9.425645 6 C s
159 -7.728089 6 C s 188 -6.281466 7 C s
45 -5.795056 2 C py 44 -5.258239 2 C px
Vector 113 Occ=0.000000D+00 E= 5.036742D-01
MO Center= -3.4D-01, 9.0D-01, 1.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.733684 3 C s 217 8.424728 8 N s
101 8.355558 4 C s 130 -6.934354 5 C s
132 -6.955491 5 C py 43 -6.480292 2 C s
159 -6.108442 6 C s 155 -5.915327 6 C s
275 -5.245214 10 O s 161 5.197720 6 C py
Vector 114 Occ=0.000000D+00 E= 5.127430D-01
MO Center= 8.4D-02, 1.3D+00, -8.2D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.770947 2 C s 101 -21.522491 4 C s
73 12.193590 3 C px 102 11.747924 4 C px
74 9.514031 3 C py 45 9.257856 2 C py
39 8.833093 2 C s 126 -8.145701 5 C s
72 7.573270 3 C s 130 -6.746527 5 C s
Vector 115 Occ=0.000000D+00 E= 5.179347D-01
MO Center= 1.3D-01, 6.6D-01, 2.0D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -22.726030 4 C s 43 21.998080 2 C s
73 10.733336 3 C px 45 9.262042 2 C py
102 8.507454 4 C px 74 8.138932 3 C py
155 6.389691 6 C s 126 -5.397616 5 C s
188 5.202688 7 C s 246 -4.256743 9 O s
Vector 116 Occ=0.000000D+00 E= 5.238402D-01
MO Center= -1.5D+00, 6.8D-01, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.478622 3 C s 130 -25.487176 5 C s
102 20.904683 4 C px 73 16.630979 3 C px
132 -16.668596 5 C py 43 15.732949 2 C s
159 -11.480327 6 C s 101 -9.771731 4 C s
103 -9.145194 4 C py 126 -7.723383 5 C s
Vector 117 Occ=0.000000D+00 E= 5.389912D-01
MO Center= -5.5D-01, 7.2D-01, 6.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.558551 3 C s 130 -24.706115 5 C s
102 17.127899 4 C px 73 15.338242 3 C px
132 -14.766095 5 C py 159 -12.340310 6 C s
43 12.134240 2 C s 103 -8.459242 4 C py
126 8.362563 5 C s 68 -7.136665 3 C s
Vector 118 Occ=0.000000D+00 E= 5.479987D-01
MO Center= -7.8D-01, 1.1D+00, 1.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 10.146000 4 C px 43 9.014796 2 C s
101 -6.455118 4 C s 132 -6.437002 5 C py
161 6.200407 6 C py 72 5.792038 3 C s
39 -5.696258 2 C s 130 -5.016313 5 C s
73 4.321385 3 C px 343 -4.332624 14 H s
Vector 119 Occ=0.000000D+00 E= 5.544023D-01
MO Center= -1.4D-01, 1.1D+00, -2.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 11.348675 4 C px 43 10.179083 2 C s
217 7.785501 8 N s 101 -7.557329 4 C s
132 -6.751013 5 C py 161 6.420215 6 C py
72 6.022563 3 C s 39 -5.647218 2 C s
130 -5.346983 5 C s 155 -5.182379 6 C s
Vector 120 Occ=0.000000D+00 E= 5.689738D-01
MO Center= -4.4D-01, 1.2D+00, 2.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.374669 8 N s 43 4.493081 2 C s
101 -3.932430 4 C s 155 -3.782974 6 C s
97 3.656233 4 C s 161 3.553969 6 C py
102 2.924206 4 C px 45 2.715811 2 C py
104 -2.596228 4 C pz 73 2.340454 3 C px
Vector 121 Occ=0.000000D+00 E= 5.816133D-01
MO Center= -2.8D-01, 4.5D-01, 2.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.840483 8 N s 68 8.289853 3 C s
39 -7.335742 2 C s 246 -5.384267 9 O s
161 5.277728 6 C py 74 3.899963 3 C py
101 -3.583470 4 C s 185 -2.686193 7 C px
160 -2.672334 6 C px 213 -2.424681 8 N s
Vector 122 Occ=0.000000D+00 E= 5.909779D-01
MO Center= -6.4D-02, 1.2D+00, 1.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.201858 4 C s 43 -15.308968 2 C s
74 -10.471594 3 C py 103 9.472001 4 C py
73 -8.209557 3 C px 97 7.450790 4 C s
132 -7.367159 5 C py 126 -7.216394 5 C s
68 -6.294376 3 C s 342 -6.170019 14 H s
Vector 123 Occ=0.000000D+00 E= 5.946815D-01
MO Center= -5.4D-01, 7.6D-01, 1.0D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.714618 2 C s 101 -11.168275 4 C s
73 9.921555 3 C px 45 7.590430 2 C py
190 -7.051193 7 C py 68 -6.947935 3 C s
184 5.534773 7 C s 189 -4.200705 7 C px
332 3.887068 13 H s 352 -3.829991 15 H s
Vector 124 Occ=0.000000D+00 E= 6.067055D-01
MO Center= -6.0D-01, 1.0D+00, 2.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.989782 2 C s 101 -22.340435 4 C s
73 13.548159 3 C px 97 12.790607 4 C s
45 11.902471 2 C py 102 10.447458 4 C px
184 8.618458 7 C s 68 -6.808971 3 C s
189 -6.767831 7 C px 39 -5.628919 2 C s
Vector 125 Occ=0.000000D+00 E= 6.175786D-01
MO Center= -4.4D-01, 1.1D+00, 4.4D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.955004 3 C s 102 13.805972 4 C px
43 12.513601 2 C s 130 -12.138597 5 C s
97 11.970342 4 C s 101 -9.302320 4 C s
74 8.911681 3 C py 132 -7.708772 5 C py
217 -6.788233 8 N s 73 6.166020 3 C px
Vector 126 Occ=0.000000D+00 E= 6.230786D-01
MO Center= -3.0D-01, 1.2D+00, -4.0D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 15.004952 5 C s 39 12.962476 2 C s
217 10.696498 8 N s 155 -10.164969 6 C s
72 8.435632 3 C s 43 8.212297 2 C s
68 -7.410155 3 C s 102 6.906081 4 C px
101 -6.620099 4 C s 130 -6.254913 5 C s
Vector 127 Occ=0.000000D+00 E= 6.265715D-01
MO Center= -8.0D-01, 5.6D-01, 8.7D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.827032 5 C s 72 5.503911 3 C s
275 -4.956929 10 O s 39 4.542093 2 C s
155 -3.858248 6 C s 246 3.803888 9 O s
218 -3.723069 8 N px 68 -3.632650 3 C s
220 3.400206 8 N pz 103 -3.240705 4 C py
Vector 128 Occ=0.000000D+00 E= 6.421259D-01
MO Center= -6.0D-01, 3.2D-01, -1.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.711547 6 C s 68 -6.204197 3 C s
184 4.552522 7 C s 213 -4.528695 8 N s
128 4.396013 5 C py 97 -3.985410 4 C s
39 -3.638057 2 C s 217 -3.370989 8 N s
41 3.243525 2 C py 185 -2.890140 7 C px
Vector 129 Occ=0.000000D+00 E= 6.422598D-01
MO Center= -3.2D-01, 7.0D-01, 1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.352398 2 C s 101 -10.136095 4 C s
39 9.332186 2 C s 45 8.522550 2 C py
103 7.025993 4 C py 126 6.821809 5 C s
190 -6.826934 7 C py 102 6.400557 4 C px
72 -5.946244 3 C s 161 5.917481 6 C py
Vector 130 Occ=0.000000D+00 E= 6.681319D-01
MO Center= -5.6D-01, 1.1D-01, 1.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -7.818293 8 N s 155 7.144982 6 C s
72 -6.326842 3 C s 39 -5.354556 2 C s
132 4.516565 5 C py 130 4.399395 5 C s
161 -4.164401 6 C py 102 -4.074073 4 C px
275 4.055114 10 O s 97 -3.142648 4 C s
Vector 131 Occ=0.000000D+00 E= 6.860840D-01
MO Center= 1.1D+00, 3.3D-01, -1.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.174660 5 C s 101 7.588682 4 C s
97 -7.235856 4 C s 43 -6.090952 2 C s
213 5.256034 8 N s 184 -4.560984 7 C s
68 4.202639 3 C s 74 -3.528603 3 C py
217 -3.490719 8 N s 161 -3.084316 6 C py
Vector 132 Occ=0.000000D+00 E= 6.899290D-01
MO Center= 3.7D-01, 4.3D-01, 1.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.624969 3 C s 126 -12.319771 5 C s
43 11.305027 2 C s 68 -10.957820 3 C s
97 10.223344 4 C s 130 -9.401072 5 C s
102 8.750328 4 C px 101 -8.229067 4 C s
132 -7.794086 5 C py 73 7.626358 3 C px
Vector 133 Occ=0.000000D+00 E= 7.044937D-01
MO Center= -3.4D-01, 5.9D-01, 2.4D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -9.674620 7 C s 39 9.465765 2 C s
72 -8.717586 3 C s 101 -7.936736 4 C s
155 7.715306 6 C s 130 7.081271 5 C s
43 5.643670 2 C s 213 -5.454533 8 N s
132 5.404293 5 C py 97 4.934260 4 C s
Vector 134 Occ=0.000000D+00 E= 7.170956D-01
MO Center= -3.9D-01, -3.7D-01, -1.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.388104 6 C s 184 -11.052827 7 C s
39 8.946893 2 C s 213 6.551473 8 N s
101 6.242302 4 C s 217 -4.799244 8 N s
43 -4.529161 2 C s 73 -3.980078 3 C px
185 -3.902015 7 C px 68 -3.754758 3 C s
Vector 135 Occ=0.000000D+00 E= 7.330201D-01
MO Center= -5.7D-01, 5.9D-01, -7.8D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.079638 4 C s 43 -2.520069 2 C s
73 -1.667783 3 C px 246 1.397596 9 O s
39 1.361159 2 C s 187 1.361882 7 C pz
45 -1.348555 2 C py 158 -1.304796 6 C pz
275 -1.304651 10 O s 220 1.211757 8 N pz
Vector 136 Occ=0.000000D+00 E= 7.446571D-01
MO Center= -1.1D+00, 8.6D-01, 3.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.487239 4 C s 184 -7.385686 7 C s
43 -6.779852 2 C s 155 6.099530 6 C s
39 5.301749 2 C s 73 -3.543844 3 C px
45 -3.305454 2 C py 102 -3.108882 4 C px
74 -2.824631 3 C py 185 -2.831150 7 C px
Vector 137 Occ=0.000000D+00 E= 7.644744D-01
MO Center= 1.6D-02, 1.9D-01, 4.6D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.209314 7 C s 39 -6.422779 2 C s
213 5.248069 8 N s 155 -4.337796 6 C s
156 3.119494 6 C px 101 -3.042227 4 C s
43 3.023190 2 C s 128 2.712378 5 C py
74 2.592653 3 C py 14 2.532165 1 O s
Vector 138 Occ=0.000000D+00 E= 7.766995D-01
MO Center= -6.8D-01, 1.4D+00, 1.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.436128 2 C py 128 -9.011863 5 C py
69 8.470376 3 C px 184 7.402050 7 C s
98 7.080055 4 C px 68 -6.383795 3 C s
185 -6.375313 7 C px 70 6.088536 3 C py
99 -5.934234 4 C py 43 -5.887576 2 C s
Vector 139 Occ=0.000000D+00 E= 7.883857D-01
MO Center= 1.2D-01, 5.4D-01, -4.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.826339 7 C s 41 6.904300 2 C py
72 -5.839473 3 C s 157 -5.734610 6 C py
126 5.659900 5 C s 155 -4.840618 6 C s
132 4.255574 5 C py 39 -3.814133 2 C s
69 3.796799 3 C px 102 -3.687124 4 C px
Vector 140 Occ=0.000000D+00 E= 8.029223D-01
MO Center= 2.6D-01, 2.8D-01, 2.1D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.976391 3 C s 130 -9.201268 5 C s
68 -7.088116 3 C s 102 6.912112 4 C px
132 -6.727713 5 C py 155 5.382737 6 C s
101 4.913445 4 C s 159 -4.640527 6 C s
217 -4.256106 8 N s 14 3.886245 1 O s
Vector 141 Occ=0.000000D+00 E= 8.080616D-01
MO Center= -2.2D-01, -1.5D-01, -9.3D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 8.073775 8 N s 126 -7.080389 5 C s
72 -6.385520 3 C s 184 -5.276049 7 C s
41 -4.902678 2 C py 157 4.816838 6 C py
130 4.618663 5 C s 68 4.276839 3 C s
39 3.970763 2 C s 102 -3.853007 4 C px
Vector 142 Occ=0.000000D+00 E= 8.237487D-01
MO Center= 5.5D-01, -7.0D-01, -2.9D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.391102 3 C s 102 7.115426 4 C px
132 -7.125444 5 C py 126 -6.514415 5 C s
217 -6.468491 8 N s 157 5.664557 6 C py
130 -4.720328 5 C s 213 4.711801 8 N s
155 4.659567 6 C s 128 4.525925 5 C py
Vector 143 Occ=0.000000D+00 E= 8.528364D-01
MO Center= -5.3D-02, 2.4D-01, -9.3D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.847083 7 C s 156 11.714803 6 C px
128 8.779290 5 C py 72 -7.673907 3 C s
97 -7.535471 4 C s 185 6.457564 7 C px
213 -5.944222 8 N s 132 5.062436 5 C py
101 -4.742966 4 C s 40 -4.619194 2 C px
Vector 144 Occ=0.000000D+00 E= 8.709774D-01
MO Center= -1.3D-01, 4.7D-01, -3.6D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.325371 3 C s 130 -11.038309 5 C s
132 -8.544521 5 C py 102 6.201790 4 C px
159 -6.153448 6 C s 157 -4.768444 6 C py
127 -4.650583 5 C px 73 4.585950 3 C px
160 -4.571249 6 C px 126 4.351232 5 C s
Vector 145 Occ=0.000000D+00 E= 8.768339D-01
MO Center= 1.4D-02, -5.0D-01, 1.8D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.219786 8 N s 275 -5.759744 10 O s
189 -5.652466 7 C px 184 -5.535865 7 C s
73 -4.731410 3 C px 43 -4.530309 2 C s
44 4.253230 2 C px 155 3.965856 6 C s
101 3.911545 4 C s 160 3.873841 6 C px
Vector 146 Occ=0.000000D+00 E= 9.049563D-01
MO Center= -1.4D-01, 3.5D-01, 1.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.429242 7 C s 43 8.065711 2 C s
156 7.591113 6 C px 97 -7.186373 4 C s
304 7.125630 11 O s 101 -6.535851 4 C s
102 6.418108 4 C px 73 6.382082 3 C px
130 -6.261805 5 C s 127 -5.805543 5 C px
Vector 147 Occ=0.000000D+00 E= 9.135534D-01
MO Center= -2.0D-01, 5.3D-01, 2.5D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.093265 3 C s 101 15.414975 4 C s
130 -12.058581 5 C s 43 -11.526881 2 C s
132 -8.812534 5 C py 159 -8.157625 6 C s
40 7.871864 2 C px 14 7.328552 1 O s
45 -6.926506 2 C py 188 -6.351981 7 C s
Vector 148 Occ=0.000000D+00 E= 9.283408D-01
MO Center= 1.2D-01, -2.0D-02, 1.2D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.853631 3 C s 155 -7.049278 6 C s
128 -6.025109 5 C py 130 -5.621716 5 C s
97 5.492884 4 C s 132 -5.094973 5 C py
68 -5.018686 3 C s 102 4.355828 4 C px
41 3.369928 2 C py 214 -3.282999 8 N px
Vector 149 Occ=0.000000D+00 E= 9.397920D-01
MO Center= -7.9D-01, 7.5D-01, 8.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.017139 2 C s 101 -9.774393 4 C s
45 5.650794 2 C py 73 5.450229 3 C px
184 5.023053 7 C s 213 4.896285 8 N s
14 -4.348208 1 O s 40 -3.855726 2 C px
157 3.463108 6 C py 102 3.207857 4 C px
Vector 150 Occ=0.000000D+00 E= 9.688377D-01
MO Center= -1.2D-01, 6.5D-01, 1.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 5.877854 6 C py 213 5.458741 8 N s
68 4.885295 3 C s 43 4.231011 2 C s
101 -4.246789 4 C s 97 -4.061146 4 C s
304 -3.272560 11 O s 70 -3.238660 3 C py
128 2.976337 5 C py 14 -2.667169 1 O s
Vector 151 Occ=0.000000D+00 E= 9.978782D-01
MO Center= -1.5D-01, 8.0D-02, -7.5D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.625116 3 C s 126 7.331411 5 C s
130 -6.402936 5 C s 157 -6.085265 6 C py
97 -5.598650 4 C s 68 5.476741 3 C s
155 -5.470724 6 C s 101 4.823474 4 C s
132 -4.306918 5 C py 39 -3.796188 2 C s
Vector 152 Occ=0.000000D+00 E= 1.015871D+00
MO Center= 8.4D-01, 1.6D-02, -3.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.964661 6 C s 157 6.932516 6 C py
128 6.603509 5 C py 304 -5.408363 11 O s
101 5.302674 4 C s 126 -5.175638 5 C s
131 4.960144 5 C px 97 -4.794046 4 C s
43 -4.118885 2 C s 214 -3.944055 8 N px
Vector 153 Occ=0.000000D+00 E= 1.020796D+00
MO Center= -3.7D-01, -4.5D-01, 8.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.581333 3 C s 156 -6.526936 6 C px
155 -6.014960 6 C s 126 5.955505 5 C s
128 -5.686884 5 C py 130 -4.846672 5 C s
275 4.724122 10 O s 157 -4.592347 6 C py
213 -4.402275 8 N s 185 -3.845277 7 C px
Vector 154 Occ=0.000000D+00 E= 1.021638D+00
MO Center= 3.0D-01, 6.4D-02, -1.3D-03, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.982767 6 C s 39 10.705773 2 C s
68 -10.561763 3 C s 72 -8.610012 3 C s
97 8.498000 4 C s 130 7.057106 5 C s
102 -5.508271 4 C px 132 5.523491 5 C py
70 4.928104 3 C py 184 -4.947992 7 C s
Vector 155 Occ=0.000000D+00 E= 1.024537D+00
MO Center= -1.5D+00, 1.9D-01, 9.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.566779 3 C s 97 -10.492511 4 C s
68 9.010294 3 C s 130 -8.367255 5 C s
14 -7.037623 1 O s 44 -6.373370 2 C px
132 -5.550619 5 C py 102 5.514925 4 C px
73 4.200956 3 C px 103 -3.854532 4 C py
Vector 156 Occ=0.000000D+00 E= 1.039402D+00
MO Center= 5.4D-01, 7.2D-02, -1.1D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.352916 3 C s 101 15.101517 4 C s
130 -13.208842 5 C s 132 -10.446547 5 C py
184 -10.174891 7 C s 126 9.414165 5 C s
159 -9.282869 6 C s 43 -9.232295 2 C s
45 -7.252587 2 C py 188 -6.359935 7 C s
Vector 157 Occ=0.000000D+00 E= 1.049255D+00
MO Center= 4.3D-01, 1.3D-01, -1.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -24.649157 5 C s 97 23.156248 4 C s
68 -20.604542 3 C s 39 16.823665 2 C s
155 15.704697 6 C s 184 -10.730148 7 C s
99 -9.689394 4 C py 127 9.136034 5 C px
43 8.878153 2 C s 101 -8.315007 4 C s
Vector 158 Occ=0.000000D+00 E= 1.054349D+00
MO Center= 6.4D-01, -7.1D-02, -9.1D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.351533 3 C s 130 -11.361784 5 C s
132 -9.770368 5 C py 102 8.115272 4 C px
159 -7.078824 6 C s 68 -6.556360 3 C s
126 -6.405957 5 C s 217 6.357112 8 N s
213 5.830043 8 N s 246 -4.812103 9 O s
Vector 159 Occ=0.000000D+00 E= 1.060257D+00
MO Center= 1.2D-01, -5.4D-01, -2.9D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.133881 2 C s 155 13.919891 6 C s
68 -11.973451 3 C s 184 -11.640936 7 C s
97 10.763684 4 C s 126 -10.427193 5 C s
72 6.569668 3 C s 186 -5.661520 7 C py
40 5.467792 2 C px 70 5.434316 3 C py
Vector 160 Occ=0.000000D+00 E= 1.069867D+00
MO Center= -1.4D+00, 2.2D-02, 3.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.712537 3 C s 155 7.262032 6 C s
130 -6.956246 5 C s 132 -6.126545 5 C py
126 -5.258028 5 C s 101 4.908006 4 C s
159 -4.655108 6 C s 102 3.642874 4 C px
217 2.917336 8 N s 157 2.666470 6 C py
Vector 161 Occ=0.000000D+00 E= 1.072070D+00
MO Center= -1.1D-01, 1.1D-02, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.950215 4 C s 39 9.893951 2 C s
68 -9.088269 3 C s 126 -8.051507 5 C s
184 -7.898235 7 C s 101 6.447020 4 C s
72 4.435633 3 C s 99 -4.366299 4 C py
45 -4.217694 2 C py 43 -4.037482 2 C s
Vector 162 Occ=0.000000D+00 E= 1.080915D+00
MO Center= -1.7D-01, -3.0D-01, 2.8D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 20.745692 5 C s 155 -20.327052 6 C s
184 17.897635 7 C s 39 -14.315789 2 C s
68 10.468112 3 C s 157 -10.247520 6 C py
186 8.169570 7 C py 127 -5.591558 5 C px
97 -5.186193 4 C s 40 -5.025535 2 C px
Vector 163 Occ=0.000000D+00 E= 1.092268D+00
MO Center= -8.4D-01, 2.8D-01, 2.1D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.751255 3 C s 39 -7.813219 2 C s
97 -7.755257 4 C s 130 -7.471435 5 C s
132 -5.763833 5 C py 126 4.912208 5 C s
101 4.793867 4 C s 159 -4.309301 6 C s
185 -4.242219 7 C px 102 3.830892 4 C px
Vector 164 Occ=0.000000D+00 E= 1.098620D+00
MO Center= 1.1D+00, -7.8D-01, -9.9D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.150490 10 O s 72 -6.670177 3 C s
246 -5.093963 9 O s 217 -4.586835 8 N s
132 4.314362 5 C py 220 -4.253390 8 N pz
130 4.070378 5 C s 219 3.855050 8 N py
214 3.730473 8 N px 39 3.566586 2 C s
Vector 165 Occ=0.000000D+00 E= 1.108498D+00
MO Center= -6.0D-01, 4.9D-01, 2.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 19.398672 7 C s 72 11.393775 3 C s
217 -10.988065 8 N s 101 10.681520 4 C s
97 -9.442309 4 C s 186 8.309849 7 C py
43 -7.557181 2 C s 126 7.581499 5 C s
130 -7.591410 5 C s 157 -7.556240 6 C py
Vector 166 Occ=0.000000D+00 E= 1.114753D+00
MO Center= 1.1D-01, 1.7D-01, 1.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.228036 5 C s 43 7.753937 2 C s
101 -7.685513 4 C s 155 -5.774579 6 C s
39 -4.739051 2 C s 73 4.748645 3 C px
157 -4.170348 6 C py 45 3.649942 2 C py
68 3.101856 3 C s 128 -2.877049 5 C py
Vector 167 Occ=0.000000D+00 E= 1.127918D+00
MO Center= -1.3D-01, -2.4D-02, -2.2D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 17.303498 7 C s 68 14.232899 3 C s
155 -9.892766 6 C s 39 -9.376951 2 C s
97 -9.001250 4 C s 101 -8.251271 4 C s
43 7.700531 2 C s 156 6.986779 6 C px
127 -6.589708 5 C px 217 -6.306593 8 N s
Vector 168 Occ=0.000000D+00 E= 1.132271D+00
MO Center= 5.6D-01, 4.2D-01, -2.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -11.163441 4 C s 43 10.920507 2 C s
97 -10.027941 4 C s 68 8.720365 3 C s
217 -8.240360 8 N s 73 6.300381 3 C px
128 5.153074 5 C py 99 5.013095 4 C py
102 4.948464 4 C px 45 4.771240 2 C py
Vector 169 Occ=0.000000D+00 E= 1.149708D+00
MO Center= -3.2D-01, 9.9D-02, -3.1D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.538741 4 C s 184 -8.436730 7 C s
39 -7.366301 2 C s 101 -6.012069 4 C s
43 5.844799 2 C s 155 5.501129 6 C s
69 -5.271112 3 C px 185 -4.921064 7 C px
10 4.271749 1 O s 275 3.954252 10 O s
Vector 170 Occ=0.000000D+00 E= 1.157378D+00
MO Center= 2.0D-01, -2.0D-01, -1.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 18.916821 7 C s 97 -16.293486 4 C s
126 15.345490 5 C s 39 -14.241502 2 C s
155 -14.129870 6 C s 217 11.652168 8 N s
68 10.390750 3 C s 72 10.256879 3 C s
40 -10.128158 2 C px 246 -9.640032 9 O s
Vector 171 Occ=0.000000D+00 E= 1.163311D+00
MO Center= -4.3D-01, 2.7D-01, 2.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.912976 3 C s 97 -10.747636 4 C s
184 10.737288 7 C s 101 7.031210 4 C s
155 -6.368098 6 C s 43 -5.869956 2 C s
40 -5.641458 2 C px 70 -4.391940 3 C py
156 4.022843 6 C px 44 -3.616619 2 C px
Vector 172 Occ=0.000000D+00 E= 1.183026D+00
MO Center= -5.3D-01, 5.8D-01, 4.3D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 9.422154 2 C px 10 8.190075 1 O s
72 -7.935646 3 C s 101 -7.025590 4 C s
126 -6.707379 5 C s 300 5.796394 11 O s
127 -5.666234 5 C px 68 -5.475456 3 C s
70 5.172586 3 C py 155 -5.077799 6 C s
Vector 173 Occ=0.000000D+00 E= 1.189957D+00
MO Center= -2.2D-01, 1.1D+00, 1.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 20.420322 3 C s 155 -11.657960 6 C s
97 -9.555112 4 C s 184 9.451817 7 C s
98 6.617573 4 C px 39 -6.484401 2 C s
40 -5.744024 2 C px 70 -5.468721 3 C py
69 5.289546 3 C px 157 -4.878600 6 C py
Vector 174 Occ=0.000000D+00 E= 1.202781D+00
MO Center= 4.9D-01, -5.4D-01, -2.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.337228 5 C s 68 9.474439 3 C s
97 -9.037756 4 C s 275 -7.860728 10 O s
39 -6.424062 2 C s 217 6.372629 8 N s
127 -6.047160 5 C px 155 -5.241867 6 C s
99 5.213858 4 C py 219 -4.154014 8 N py
Vector 175 Occ=0.000000D+00 E= 1.208878D+00
MO Center= 1.2D-02, -2.2D-01, 9.2D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -11.644654 10 O s 72 11.361418 3 C s
126 -10.934788 5 C s 217 7.782965 8 N s
130 -7.447157 5 C s 101 7.045994 4 C s
132 -6.822021 5 C py 159 -5.904589 6 C s
246 5.924892 9 O s 68 -5.001573 3 C s
Vector 176 Occ=0.000000D+00 E= 1.220615D+00
MO Center= 5.5D-01, 1.4D-01, -1.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.640611 2 C s 217 -10.675610 8 N s
101 7.296305 4 C s 275 6.142539 10 O s
43 -5.907767 2 C s 184 -5.744826 7 C s
213 5.316680 8 N s 242 -4.770615 9 O s
271 -4.698376 10 O s 73 -4.051918 3 C px
Vector 177 Occ=0.000000D+00 E= 1.230486D+00
MO Center= 6.1D-01, -8.6D-01, -2.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 17.053434 9 O s 126 14.581609 5 C s
217 -13.419631 8 N s 39 -11.093449 2 C s
218 -8.868329 8 N px 184 8.026578 7 C s
242 -7.421781 9 O s 155 -7.327625 6 C s
220 6.697014 8 N pz 275 -6.584630 10 O s
Vector 178 Occ=0.000000D+00 E= 1.240893D+00
MO Center= -2.6D-01, 5.6D-02, 2.7D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 14.816876 7 C s 39 -10.720611 2 C s
155 -8.912486 6 C s 40 -7.976670 2 C px
217 -6.555200 8 N s 68 6.358249 3 C s
126 6.321186 5 C s 10 -6.074190 1 O s
72 -5.789067 3 C s 102 -5.231858 4 C px
Vector 179 Occ=0.000000D+00 E= 1.262008D+00
MO Center= 1.8D-01, -6.6D-01, -1.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.632833 10 O s 72 -10.118012 3 C s
39 8.708549 2 C s 271 -8.528029 10 O s
132 7.223914 5 C py 246 -6.908213 9 O s
242 6.804787 9 O s 217 -6.630206 8 N s
130 6.204434 5 C s 68 -6.145305 3 C s
Vector 180 Occ=0.000000D+00 E= 1.270693D+00
MO Center= -3.4D-01, 1.0D+00, 8.0D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 22.290944 3 C s 155 -19.841630 6 C s
97 -16.958521 4 C s 184 15.116625 7 C s
43 -14.766029 2 C s 39 -14.402764 2 C s
98 12.786487 4 C px 127 -12.445186 5 C px
72 -12.310230 3 C s 101 12.164629 4 C s
Vector 181 Occ=0.000000D+00 E= 1.282270D+00
MO Center= 4.7D-01, -3.8D-01, 5.4D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 18.037750 2 C s 184 -11.588430 7 C s
97 11.289582 4 C s 275 -8.474789 10 O s
68 -8.167368 3 C s 271 7.860968 10 O s
99 -7.699102 4 C py 127 7.473170 5 C px
128 -7.095063 5 C py 186 -6.687306 7 C py
Vector 182 Occ=0.000000D+00 E= 1.294467D+00
MO Center= -3.2D-01, 1.7D-01, 4.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.960265 4 C s 155 -9.490015 6 C s
69 -8.039829 3 C px 41 -5.805047 2 C py
101 -5.116269 4 C s 39 -4.875154 2 C s
43 4.827729 2 C s 98 -4.637482 4 C px
74 4.519606 3 C py 217 4.495843 8 N s
Vector 183 Occ=0.000000D+00 E= 1.300475D+00
MO Center= -5.7D-01, 2.6D-01, 5.9D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 17.282860 6 C s 126 -9.101612 5 C s
68 -8.950737 3 C s 72 -8.946669 3 C s
217 -8.725714 8 N s 184 7.819866 7 C s
41 7.590125 2 C py 97 7.359608 4 C s
127 6.962936 5 C px 130 5.873271 5 C s
Vector 184 Occ=0.000000D+00 E= 1.317959D+00
MO Center= -6.2D-01, 3.4D-01, 1.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.651998 3 C s 39 -14.273211 2 C s
97 -12.046416 4 C s 126 10.137555 5 C s
70 -5.740703 3 C py 99 5.582042 4 C py
40 -5.528199 2 C px 127 -5.359209 5 C px
10 -4.798484 1 O s 98 4.149373 4 C px
Vector 185 Occ=0.000000D+00 E= 1.329315D+00
MO Center= -7.9D-02, 3.4D-01, 5.1D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.259978 6 C s 184 -12.807543 7 C s
68 11.752317 3 C s 97 -9.821688 4 C s
156 -6.332032 6 C px 185 -4.523233 7 C px
98 4.239632 4 C px 217 -4.200395 8 N s
72 -4.083578 3 C s 151 -3.685922 6 C s
Vector 186 Occ=0.000000D+00 E= 1.348928D+00
MO Center= -5.3D-01, 9.4D-01, 1.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.053784 6 C s 97 -5.744262 4 C s
128 4.239870 5 C py 126 -3.945639 5 C s
186 -3.894302 7 C py 41 -3.649023 2 C py
72 -3.647152 3 C s 190 -3.153706 7 C py
98 -3.078942 4 C px 69 -2.953236 3 C px
Vector 187 Occ=0.000000D+00 E= 1.354348D+00
MO Center= 1.3D-01, 1.1D+00, -1.3D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 22.871216 7 C s 155 -14.638190 6 C s
39 -9.641704 2 C s 156 9.684043 6 C px
127 -9.450937 5 C px 97 -7.956898 4 C s
157 -7.373105 6 C py 185 7.063527 7 C px
40 -6.981190 2 C px 300 6.654959 11 O s
Vector 188 Occ=0.000000D+00 E= 1.366925D+00
MO Center= -4.6D-01, 1.5D+00, 8.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.246256 5 C s 68 -8.477929 3 C s
155 -8.488386 6 C s 98 -5.913863 4 C px
69 -5.544246 3 C px 99 5.558854 4 C py
41 -5.222572 2 C py 74 -5.100366 3 C py
97 -4.033430 4 C s 128 3.901194 5 C py
Vector 189 Occ=0.000000D+00 E= 1.380611D+00
MO Center= -8.1D-01, 8.6D-01, 1.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 14.342387 6 C px 128 13.032737 5 C py
185 9.392209 7 C px 39 -8.050720 2 C s
184 7.756256 7 C s 98 -6.107099 4 C px
41 -6.050462 2 C py 99 6.037093 4 C py
70 -5.947487 3 C py 157 5.763435 6 C py
Vector 190 Occ=0.000000D+00 E= 1.400508D+00
MO Center= 1.4D-03, 2.9D-01, 7.1D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 23.122129 5 C s 97 -11.848288 4 C s
155 -11.858990 6 C s 39 11.077741 2 C s
127 -9.551157 5 C px 72 7.393058 3 C s
300 7.015347 11 O s 101 6.288863 4 C s
157 -6.187264 6 C py 184 -5.212631 7 C s
Vector 191 Occ=0.000000D+00 E= 1.402746D+00
MO Center= 2.9D-01, 8.3D-01, -1.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.547059 4 C s 72 -9.083472 3 C s
127 8.783344 5 C px 155 7.917255 6 C s
126 -7.490426 5 C s 130 7.417039 5 C s
300 -6.933758 11 O s 43 -6.162755 2 C s
102 -5.737147 4 C px 68 -5.448760 3 C s
Vector 192 Occ=0.000000D+00 E= 1.410559D+00
MO Center= -2.7D-01, 6.0D-01, 4.4D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.824323 2 C s 184 -10.703232 7 C s
43 -8.417575 2 C s 97 -8.296598 4 C s
101 7.247366 4 C s 102 -7.084476 4 C px
126 6.684128 5 C s 130 6.446870 5 C s
73 -6.286625 3 C px 72 -5.805517 3 C s
Vector 193 Occ=0.000000D+00 E= 1.420678D+00
MO Center= -1.1D+00, 4.0D-01, 1.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 18.539244 3 C s 41 -11.561641 2 C py
185 10.539999 7 C px 157 8.154915 6 C py
39 -7.538175 2 C s 70 -7.481525 3 C py
128 7.383660 5 C py 156 7.412824 6 C px
97 -7.239577 4 C s 10 -6.720934 1 O s
Vector 194 Occ=0.000000D+00 E= 1.445409D+00
MO Center= -2.3D-01, 6.8D-01, 8.6D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 22.987268 2 C s 184 -21.282259 7 C s
97 20.891535 4 C s 68 -19.948881 3 C s
155 19.690945 6 C s 126 -19.219615 5 C s
72 12.084084 3 C s 43 10.013041 2 C s
102 9.102810 4 C px 130 -8.939704 5 C s
Vector 195 Occ=0.000000D+00 E= 1.461066D+00
MO Center= 6.3D-02, -2.7D-01, 3.0D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 21.641116 6 C s 39 18.002192 2 C s
184 -15.398898 7 C s 126 -13.331054 5 C s
97 13.123770 4 C s 68 -12.292142 3 C s
186 -7.403727 7 C py 127 6.245989 5 C px
40 6.102417 2 C px 69 -5.604185 3 C px
Vector 196 Occ=0.000000D+00 E= 1.467468D+00
MO Center= -2.8D-01, 5.3D-01, 5.9D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 28.905839 7 C s 155 -22.569364 6 C s
126 20.121141 5 C s 68 17.069929 3 C s
97 -16.723095 4 C s 43 16.117005 2 C s
101 -14.812358 4 C s 39 -14.657648 2 C s
102 11.680519 4 C px 156 11.351731 6 C px
Vector 197 Occ=0.000000D+00 E= 1.486358D+00
MO Center= 4.8D-01, 1.2D+00, -1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 24.256987 4 C s 68 -18.560068 3 C s
39 16.215365 2 C s 126 -15.302219 5 C s
155 14.116894 6 C s 184 -13.681699 7 C s
156 -7.160461 6 C px 127 6.022102 5 C px
185 -5.459493 7 C px 40 4.872462 2 C px
Vector 198 Occ=0.000000D+00 E= 1.516053D+00
MO Center= -1.6D-01, 5.3D-01, 4.8D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.329728 5 C s 157 -7.491237 6 C py
213 -5.481752 8 N s 73 -5.058156 3 C px
127 -4.771874 5 C px 130 4.396081 5 C s
72 -4.141571 3 C s 41 3.521678 2 C py
186 3.444015 7 C py 43 -3.411895 2 C s
Vector 199 Occ=0.000000D+00 E= 1.543220D+00
MO Center= 8.9D-02, -9.1D-01, -8.6D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.869995 3 C s 97 -7.660225 4 C s
43 -6.320637 2 C s 185 5.894878 7 C px
155 -5.200455 6 C s 41 -5.118046 2 C py
126 4.640261 5 C s 101 4.346505 4 C s
39 -4.182604 2 C s 73 -4.152821 3 C px
Vector 200 Occ=0.000000D+00 E= 1.564881D+00
MO Center= 1.9D-01, -5.8D-01, -5.6D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -12.823725 8 N s 126 12.532736 5 C s
155 -11.508782 6 C s 157 -10.896763 6 C py
97 -9.067692 4 C s 127 -8.911272 5 C px
184 8.167358 7 C s 156 6.515152 6 C px
186 5.277996 7 C py 101 5.166686 4 C s
Vector 201 Occ=0.000000D+00 E= 1.610627D+00
MO Center= -3.1D-01, -1.3D-01, 6.3D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -5.201761 4 C s 184 5.170424 7 C s
43 5.021767 2 C s 97 -3.963303 4 C s
73 3.813184 3 C px 213 -3.763888 8 N s
156 3.216392 6 C px 45 2.543876 2 C py
351 -2.516595 15 H s 41 -2.453888 2 C py
Vector 202 Occ=0.000000D+00 E= 1.641684D+00
MO Center= 1.2D-01, 3.3D-02, 1.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.784408 3 C s 102 4.164259 4 C px
97 4.093905 4 C s 43 3.748000 2 C s
132 -3.596061 5 C py 130 -3.567224 5 C s
68 -3.305482 3 C s 73 3.198173 3 C px
184 2.614283 7 C s 155 -2.585422 6 C s
Vector 203 Occ=0.000000D+00 E= 1.651936D+00
MO Center= 4.5D-02, -6.8D-01, -3.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -6.507096 7 C s 97 6.200428 4 C s
126 -5.921454 5 C s 157 5.447016 6 C py
68 -4.631125 3 C s 39 4.359128 2 C s
213 3.781344 8 N s 127 3.753843 5 C px
69 -3.517023 3 C px 98 -3.235786 4 C px
Vector 204 Occ=0.000000D+00 E= 1.700496D+00
MO Center= 1.1D+00, -3.6D-01, -2.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.551641 6 C s 215 -5.304404 8 N py
213 -4.620746 8 N s 68 -4.449022 3 C s
157 -4.224738 6 C py 97 3.587301 4 C s
39 3.410087 2 C s 214 3.095641 8 N px
40 2.349906 2 C px 184 -2.271882 7 C s
Vector 205 Occ=0.000000D+00 E= 1.731099D+00
MO Center= 7.8D-01, -1.4D+00, -1.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.881858 7 C s 156 5.616430 6 C px
214 -4.293508 8 N px 155 -4.212501 6 C s
39 -3.756297 2 C s 242 3.513790 9 O s
271 -3.399806 10 O s 216 3.016941 8 N pz
185 2.704120 7 C px 215 -2.251145 8 N py
Vector 206 Occ=0.000000D+00 E= 1.753124D+00
MO Center= -9.4D-01, 1.8D-01, 5.7D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 5.549394 6 C py 215 4.558631 8 N py
184 -4.077272 7 C s 213 3.958178 8 N s
156 -3.473050 6 C px 72 3.018971 3 C s
126 -2.752206 5 C s 127 2.490352 5 C px
101 2.097136 4 C s 132 -2.038915 5 C py
Vector 207 Occ=0.000000D+00 E= 1.756934D+00
MO Center= -2.7D-01, 2.6D-01, 1.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.348397 5 C s 157 -4.728844 6 C py
97 -4.408159 4 C s 213 -4.090302 8 N s
72 -3.702925 3 C s 127 -3.692496 5 C px
155 -3.380573 6 C s 214 2.502653 8 N px
132 2.281306 5 C py 101 -2.200015 4 C s
Vector 208 Occ=0.000000D+00 E= 1.795928D+00
MO Center= 7.9D-01, -1.0D+00, -1.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 15.379673 8 N s 217 -9.528593 8 N s
157 4.229199 6 C py 209 -3.324165 8 N s
185 2.950800 7 C px 215 2.933326 8 N py
72 2.827347 3 C s 102 2.778494 4 C px
151 -2.753501 6 C s 126 -2.739647 5 C s
Vector 209 Occ=0.000000D+00 E= 1.864474D+00
MO Center= -8.8D-02, 1.5D+00, 5.6D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.164753 3 C s 98 5.613352 4 C px
97 -5.179264 4 C s 69 4.805925 3 C px
112 4.729997 4 C dxy 83 4.661342 3 C dxy
101 3.694667 4 C s 43 -3.664422 2 C s
128 -2.989524 5 C py 156 -2.982393 6 C px
Vector 210 Occ=0.000000D+00 E= 1.872175D+00
MO Center= -8.4D-03, 4.5D-01, -1.0D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.072212 8 N s 144 1.808617 5 C dyz
171 1.594962 6 C dxz 57 -1.532562 2 C dyz
209 -1.440127 8 N s 217 -1.384087 8 N s
84 -1.366192 3 C dxz 184 1.315857 7 C s
43 1.189766 2 C s 113 -1.183722 4 C dxz
Vector 211 Occ=0.000000D+00 E= 1.886338D+00
MO Center= -2.3D-01, 2.3D-01, 1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.850987 7 C s 72 4.335968 3 C s
155 -3.705170 6 C s 56 -3.405638 2 C dyy
68 2.603898 3 C s 156 2.612246 6 C px
198 2.615353 7 C dxx 126 2.572258 5 C s
130 -2.545990 5 C s 132 -2.427123 5 C py
Vector 212 Occ=0.000000D+00 E= 1.909681D+00
MO Center= -4.0D-01, 3.9D-01, -5.7D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.675813 4 C s 68 -4.555290 3 C s
127 4.122684 5 C px 126 -3.937693 5 C s
155 3.660149 6 C s 157 3.368284 6 C py
213 -3.242459 8 N s 39 3.191796 2 C s
143 -3.025372 5 C dyy 69 -2.886444 3 C px
Vector 213 Occ=0.000000D+00 E= 1.917617D+00
MO Center= -7.9D-01, 3.3D-01, 1.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.866491 4 C s 68 -7.514511 3 C s
127 6.488762 5 C px 184 -6.485977 7 C s
155 6.006341 6 C s 126 -5.973074 5 C s
39 5.807200 2 C s 157 4.752814 6 C py
40 4.605101 2 C px 56 4.466802 2 C dyy
Vector 214 Occ=0.000000D+00 E= 1.941315D+00
MO Center= -3.3D-01, 3.1D-02, 1.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.135813 6 C s 128 1.716926 5 C py
68 -1.681494 3 C s 198 1.642717 7 C dxx
69 -1.595462 3 C px 98 -1.603266 4 C px
56 -1.517041 2 C dyy 199 1.510291 7 C dxy
142 -1.423029 5 C dxz 126 -1.313118 5 C s
Vector 215 Occ=0.000000D+00 E= 1.974265D+00
MO Center= -4.4D-04, -6.1D-01, -7.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.994409 7 C s 97 -7.092594 4 C s
68 6.727276 3 C s 155 -6.707932 6 C s
156 6.447296 6 C px 40 -5.968374 2 C px
185 4.714928 7 C px 39 -4.461531 2 C s
201 3.557822 7 C dyy 127 -3.499673 5 C px
Vector 216 Occ=0.000000D+00 E= 2.030786D+00
MO Center= -6.9D-01, 4.2D-01, 9.8D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.185760 7 C s 39 -6.442638 2 C s
213 -6.083584 8 N s 156 5.306914 6 C px
101 5.257995 4 C s 43 -5.129305 2 C s
127 -4.676506 5 C px 155 -4.614447 6 C s
53 4.410409 2 C dxx 97 -3.877444 4 C s
Vector 217 Occ=0.000000D+00 E= 2.066387D+00
MO Center= 8.4D-01, -1.1D+00, -1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.870960 3 C s 101 2.618215 4 C s
157 -2.441399 6 C py 213 -2.374161 8 N s
126 2.325470 5 C s 155 -2.086545 6 C s
43 -1.913555 2 C s 128 -1.890604 5 C py
130 -1.856695 5 C s 127 -1.819113 5 C px
Vector 218 Occ=0.000000D+00 E= 2.121216D+00
MO Center= -1.2D-01, 3.5D-01, 3.4D-04, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.420506 3 C s 213 6.413083 8 N s
102 5.467497 4 C px 199 5.242307 7 C dxy
170 4.873349 6 C dxy 331 4.687394 13 H s
85 -4.645245 3 C dyy 130 -4.626002 5 C s
351 -4.562621 15 H s 64 -4.529870 3 C s
Vector 219 Occ=0.000000D+00 E= 2.166438D+00
MO Center= 2.1D-01, -3.8D-01, -3.0D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 6.614320 4 C dxy 341 -6.580704 14 H s
331 6.249561 13 H s 83 6.202405 3 C dxy
10 -5.378301 1 O s 114 5.037305 4 C dyy
140 -4.928466 5 C dxx 85 -4.741679 3 C dyy
199 -4.481385 7 C dxy 351 4.461571 15 H s
Vector 220 Occ=0.000000D+00 E= 2.191143D+00
MO Center= 8.6D-01, -1.4D+00, -1.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.985756 8 N s 232 -3.313899 8 N dzz
72 -3.035447 3 C s 130 2.888190 5 C s
43 -2.797018 2 C s 230 -2.805141 8 N dyy
209 -2.706266 8 N s 351 2.653338 15 H s
73 -2.580858 3 C px 201 -2.510677 7 C dyy
Vector 221 Occ=0.000000D+00 E= 2.252844D+00
MO Center= -1.5D+00, 2.6D-01, 1.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.051447 3 C s 321 -5.963510 12 H s
43 5.590266 2 C s 10 5.359400 1 O s
130 -5.346583 5 C s 73 5.273819 3 C px
39 -4.711542 2 C s 102 4.484898 4 C px
101 -4.398295 4 C s 12 4.132247 1 O py
Vector 222 Occ=0.000000D+00 E= 2.269100D+00
MO Center= 1.3D+00, 3.8D-01, -1.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 10.778649 11 O s 72 -8.109338 3 C s
361 -7.166067 16 H s 68 5.791582 3 C s
130 5.482859 5 C s 302 5.225303 11 O py
132 5.063721 5 C py 155 -4.624352 6 C s
184 4.602260 7 C s 39 -4.547255 2 C s
Vector 223 Occ=0.000000D+00 E= 2.292447D+00
MO Center= 3.2D-01, -2.2D-01, -6.6D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 4.264485 5 C px 300 -3.875585 11 O s
170 3.831573 6 C dxy 155 3.559129 6 C s
199 2.904042 7 C dxy 72 2.584393 3 C s
101 2.307819 4 C s 301 2.215999 11 O px
97 2.190870 4 C s 157 2.113300 6 C py
Vector 224 Occ=0.000000D+00 E= 2.349322D+00
MO Center= -3.4D-01, 5.8D-01, 5.5D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.479970 1 O s 300 -9.207955 11 O s
97 5.697989 4 C s 140 5.353683 5 C dxx
127 5.252872 5 C px 155 5.210285 6 C s
184 -5.097737 7 C s 53 -4.966717 2 C dxx
68 -4.850316 3 C s 40 4.657876 2 C px
Vector 225 Occ=0.000000D+00 E= 2.396199D+00
MO Center= -5.6D-01, 5.1D-01, 1.3D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.769968 1 O s 101 -8.129003 4 C s
126 7.335888 5 C s 43 6.639282 2 C s
213 -5.567314 8 N s 72 -5.031434 3 C s
157 -4.852710 6 C py 53 -4.681733 2 C dxx
127 -4.404007 5 C px 140 -4.291420 5 C dxx
Vector 226 Occ=0.000000D+00 E= 2.428948D+00
MO Center= 1.5D+00, -1.5D+00, -5.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.847568 9 O s 217 5.653332 8 N s
213 -4.840682 8 N s 155 -4.540847 6 C s
243 -3.342617 9 O px 214 -3.207884 8 N px
271 2.801295 10 O s 10 -2.666975 1 O s
39 -2.640877 2 C s 245 2.520183 9 O pz
Vector 227 Occ=0.000000D+00 E= 2.433463D+00
MO Center= -5.8D-01, -3.9D-01, 2.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.117198 3 C s 271 5.128108 10 O s
83 5.046109 3 C dxy 112 5.048610 4 C dxy
331 4.914243 13 H s 341 -4.317504 14 H s
10 -4.144320 1 O s 85 -3.891098 3 C dyy
97 -3.649364 4 C s 54 3.483213 2 C dxy
Vector 228 Occ=0.000000D+00 E= 2.455890D+00
MO Center= -4.8D-02, 2.2D-01, 1.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.717116 3 C s 39 -8.535795 2 C s
83 7.299110 3 C dxy 68 7.113879 3 C s
112 7.019446 4 C dxy 130 -7.027181 5 C s
97 -6.839256 4 C s 126 6.169992 5 C s
199 -5.900644 7 C dxy 331 5.891547 13 H s
Vector 229 Occ=0.000000D+00 E= 2.468068D+00
MO Center= 6.0D-01, 6.7D-01, -4.9D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.184824 11 O s 97 -5.628731 4 C s
68 4.347319 3 C s 127 -4.021062 5 C px
141 3.935072 5 C dxy 101 3.862559 4 C s
43 -3.793296 2 C s 341 -3.616264 14 H s
114 3.485961 4 C dyy 93 3.332674 4 C s
Vector 230 Occ=0.000000D+00 E= 2.496819D+00
MO Center= 5.3D-01, -1.0D+00, -3.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.033691 4 C s 72 6.508753 3 C s
43 -6.325541 2 C s 271 4.857305 10 O s
130 -4.318334 5 C s 242 -3.957980 9 O s
45 -3.868802 2 C py 199 -3.538093 7 C dxy
132 -3.494527 5 C py 159 -3.276053 6 C s
Vector 231 Occ=0.000000D+00 E= 2.523723D+00
MO Center= -5.1D-01, 8.6D-01, 8.4D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.151244 3 C s 199 -1.545540 7 C dxy
130 -1.516103 5 C s 170 -1.387782 6 C dxy
351 1.333018 15 H s 39 -1.268998 2 C s
132 -1.193579 5 C py 101 1.100925 4 C s
184 0.960378 7 C s 242 0.849349 9 O s
Vector 232 Occ=0.000000D+00 E= 2.591933D+00
MO Center= 1.1D+00, -1.8D+00, -2.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.336712 8 N s 300 -3.802275 11 O s
155 3.315688 6 C s 157 3.175950 6 C py
127 2.987177 5 C px 126 -2.927062 5 C s
184 -2.683118 7 C s 169 -2.581521 6 C dxx
228 2.557145 8 N dxy 242 2.529293 9 O s
Vector 233 Occ=0.000000D+00 E= 2.657504D+00
MO Center= -2.2D+00, 9.7D-01, 3.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.942690 3 C s 68 -3.428834 3 C s
130 -3.322505 5 C s 14 2.922951 1 O s
39 -2.931632 2 C s 101 2.284659 4 C s
199 2.273609 7 C dxy 126 -2.084417 5 C s
159 -2.029779 6 C s 351 -2.039343 15 H s
Vector 234 Occ=0.000000D+00 E= 2.682115D+00
MO Center= 1.1D+00, 9.2D-01, -1.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.506407 5 C s 185 -2.847579 7 C px
128 -2.671284 5 C py 156 -2.601069 6 C px
157 -2.531378 6 C py 97 2.283758 4 C s
304 -2.272372 11 O s 68 -2.160576 3 C s
141 2.119995 5 C dxy 131 2.093258 5 C px
Vector 235 Occ=0.000000D+00 E= 2.710450D+00
MO Center= -7.9D-01, 1.5D+00, 1.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.286387 3 C s 67 1.115928 3 C pz
184 1.092871 7 C s 97 -1.074610 4 C s
155 -1.002925 6 C s 63 -0.822974 3 C pz
39 -0.780354 2 C s 96 0.773803 4 C pz
38 -0.697451 2 C pz 351 0.657276 15 H s
Vector 236 Occ=0.000000D+00 E= 2.740745D+00
MO Center= -6.9D-01, 1.2D+00, 1.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.605159 5 C s 213 -1.399004 8 N s
157 -1.110718 6 C py 96 1.072229 4 C pz
185 -1.008342 7 C px 38 -0.863255 2 C pz
39 -0.829256 2 C s 156 -0.829470 6 C px
67 -0.819498 3 C pz 128 -0.789339 5 C py
Vector 237 Occ=0.000000D+00 E= 2.784188D+00
MO Center= 1.1D-01, 3.4D-01, -1.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.977665 8 N s 213 1.734160 8 N s
246 -1.585488 9 O s 72 1.506745 3 C s
125 1.380169 5 C pz 300 -1.174613 11 O s
130 -1.038318 5 C s 183 -1.027133 7 C pz
160 -0.998706 6 C px 121 -0.952550 5 C pz
Vector 238 Occ=0.000000D+00 E= 2.812589D+00
MO Center= -4.0D-01, 9.0D-01, 7.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.675068 3 C s 101 3.305418 4 C s
331 2.810194 13 H s 130 -2.718490 5 C s
341 2.687496 14 H s 132 -2.362623 5 C py
40 -2.146124 2 C px 300 -2.106941 11 O s
10 -1.795552 1 O s 68 1.779227 3 C s
Vector 239 Occ=0.000000D+00 E= 2.839546D+00
MO Center= -2.5D-01, 1.2D+00, 4.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.165656 5 C s 184 -3.195701 7 C s
40 3.153294 2 C px 341 -3.157098 14 H s
127 -3.030854 5 C px 331 -3.038290 13 H s
155 -2.783421 6 C s 39 2.687845 2 C s
128 -2.577844 5 C py 68 -2.281911 3 C s
Vector 240 Occ=0.000000D+00 E= 2.916995D+00
MO Center= -4.3D-01, 9.3D-01, 6.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.497123 4 C s 72 2.260570 3 C s
184 2.044246 7 C s 126 -1.865480 5 C s
43 -1.767787 2 C s 156 1.472464 6 C px
39 -1.308230 2 C s 130 -1.218672 5 C s
132 -1.214127 5 C py 45 -1.103927 2 C py
Vector 241 Occ=0.000000D+00 E= 2.936015D+00
MO Center= -7.9D-01, 1.6D-01, 1.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.222756 7 C s 186 5.575001 7 C py
155 -5.046100 6 C s 157 -4.552701 6 C py
97 4.526614 4 C s 351 4.457232 15 H s
68 -3.618616 3 C s 213 -3.463932 8 N s
331 -2.887469 13 H s 99 -2.780881 4 C py
Vector 242 Occ=0.000000D+00 E= 3.004059D+00
MO Center= -4.4D-01, 7.1D-01, 7.5D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.714692 8 N s 246 -2.255338 9 O s
213 2.240657 8 N s 275 -1.825796 10 O s
72 1.623488 3 C s 130 -1.404537 5 C s
39 1.137507 2 C s 184 -1.128158 7 C s
159 -1.093778 6 C s 300 -1.015313 11 O s
Vector 243 Occ=0.000000D+00 E= 3.014819D+00
MO Center= -4.1D-01, 8.4D-01, 6.5D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.899959 8 N s 125 0.853755 5 C pz
96 -0.781171 4 C pz 86 -0.772865 3 C dyz
101 -0.712049 4 C s 67 0.694532 3 C pz
183 0.683477 7 C pz 275 -0.665700 10 O s
202 0.652436 7 C dyz 46 -0.640993 2 C pz
Vector 244 Occ=0.000000D+00 E= 3.040869D+00
MO Center= -2.7D-01, 8.0D-01, 3.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.805872 5 C s 217 -1.548273 8 N s
72 1.487088 3 C s 213 -1.428734 8 N s
157 -1.226812 6 C py 101 1.153024 4 C s
155 -1.084736 6 C s 127 -1.068798 5 C px
246 1.037103 9 O s 130 -0.974296 5 C s
Vector 245 Occ=0.000000D+00 E= 3.088315D+00
MO Center= -1.1D+00, 7.4D-01, 1.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.883903 1 O s 300 5.883258 11 O s
126 4.444174 5 C s 157 -3.652343 6 C py
14 -3.540804 1 O s 43 3.483580 2 C s
101 -3.490589 4 C s 127 -2.999474 5 C px
213 -2.973658 8 N s 155 -2.697509 6 C s
Vector 246 Occ=0.000000D+00 E= 3.143367D+00
MO Center= 7.1D-01, -1.4D+00, -1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.557079 8 N s 242 6.908659 9 O s
246 -6.449947 9 O s 271 6.202210 10 O s
275 -5.566766 10 O s 161 3.445152 6 C py
155 2.809449 6 C s 160 -2.509751 6 C px
157 2.448510 6 C py 351 -2.231037 15 H s
Vector 247 Occ=0.000000D+00 E= 3.165009D+00
MO Center= -8.8D-02, 5.2D-02, 4.1D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 7.689694 9 O s 275 -6.884052 10 O s
242 -5.893897 9 O s 271 5.348445 10 O s
218 -3.772045 8 N px 220 3.435280 8 N pz
68 2.537833 3 C s 184 2.143376 7 C s
219 -2.118688 8 N py 10 -2.086030 1 O s
Vector 248 Occ=0.000000D+00 E= 3.165792D+00
MO Center= 4.6D-01, -2.9D-01, -6.6D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.568382 10 O s 246 -7.013792 9 O s
271 -6.443034 10 O s 242 5.664557 9 O s
97 4.139878 4 C s 300 -4.039959 11 O s
218 3.741001 8 N px 220 -3.562426 8 N pz
155 3.415818 6 C s 72 -2.985774 3 C s
Vector 249 Occ=0.000000D+00 E= 3.176945D+00
MO Center= 2.6D-01, 5.0D-01, 2.6D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.771908 7 C s 300 10.641495 11 O s
97 -10.368264 4 C s 68 9.624834 3 C s
155 -8.556360 6 C s 10 -6.080721 1 O s
127 -6.033679 5 C px 126 5.707152 5 C s
40 -4.332712 2 C px 39 -4.065295 2 C s
Vector 250 Occ=0.000000D+00 E= 3.210397D+00
MO Center= -5.3D-02, 4.3D-01, -8.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 7.004177 9 O s 242 -5.360559 9 O s
10 5.071252 1 O s 275 -4.601047 10 O s
300 3.617535 11 O s 126 3.215899 5 C s
218 -3.133374 8 N px 220 2.669208 8 N pz
40 2.590250 2 C px 271 2.579409 10 O s
Vector 251 Occ=0.000000D+00 E= 3.216559D+00
MO Center= -7.6D-01, 7.0D-01, 1.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 2.928034 10 O s 101 -1.705186 4 C s
246 -1.677629 9 O s 126 -1.651225 5 C s
300 -1.537905 11 O s 271 -1.414457 10 O s
217 -1.406831 8 N s 97 1.372657 4 C s
155 1.362432 6 C s 43 1.307257 2 C s
Vector 252 Occ=0.000000D+00 E= 3.239971D+00
MO Center= -4.4D-01, 1.7D-01, 6.5D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.836615 3 C s 130 -5.459934 5 C s
102 4.689264 4 C px 73 3.800301 3 C px
132 -3.766783 5 C py 43 3.393097 2 C s
44 -2.762630 2 C px 103 -2.660765 4 C py
155 -2.534411 6 C s 184 2.318210 7 C s
Vector 253 Occ=0.000000D+00 E= 3.244251D+00
MO Center= -3.4D-01, 1.0D+00, 6.1D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.620253 7 C s 97 -1.415755 4 C s
300 1.200231 11 O s 101 -0.989507 4 C s
49 0.934225 2 C dxz 155 -0.918779 6 C s
136 0.908715 5 C dxz 109 0.811697 4 C dyz
127 -0.785230 5 C px 157 -0.768135 6 C py
Vector 254 Occ=0.000000D+00 E= 3.256215D+00
MO Center= 2.6D-02, 9.6D-01, 2.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.740514 3 C s 300 4.317248 11 O s
101 3.914932 4 C s 43 -3.874075 2 C s
155 -3.412446 6 C s 72 -3.221910 3 C s
103 3.119676 4 C py 97 -3.091687 4 C s
40 -2.848103 2 C px 10 -2.673989 1 O s
Vector 255 Occ=0.000000D+00 E= 3.270888D+00
MO Center= -2.0D-01, 6.5D-01, 2.8D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.156421 6 C s 97 -2.228195 4 C s
242 2.013380 9 O s 184 1.877453 7 C s
68 -1.444524 3 C s 72 1.291252 3 C s
128 1.213192 5 C py 41 1.121420 2 C py
213 -1.022957 8 N s 246 -1.020527 9 O s
Vector 256 Occ=0.000000D+00 E= 3.291840D+00
MO Center= -4.0D-01, 6.4D-01, 8.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.969209 4 C s 184 -5.195624 7 C s
155 -4.871212 6 C s 217 4.538020 8 N s
101 -4.393871 4 C s 43 3.176818 2 C s
275 -3.050603 10 O s 68 3.008207 3 C s
72 -2.867670 3 C s 128 -2.570680 5 C py
Vector 257 Occ=0.000000D+00 E= 3.296299D+00
MO Center= -5.2D-01, 1.3D+00, 7.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.893325 1 O s 184 -5.219914 7 C s
40 4.372998 2 C px 39 4.149710 2 C s
300 2.624744 11 O s 127 -2.611504 5 C px
331 -2.492225 13 H s 126 2.452695 5 C s
246 -2.403981 9 O s 242 2.271899 9 O s
Vector 258 Occ=0.000000D+00 E= 3.311880D+00
MO Center= -7.1D-01, 4.8D-01, 1.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.485739 3 C s 97 -4.742201 4 C s
101 4.393754 4 C s 155 4.230873 6 C s
126 3.958294 5 C s 99 3.701343 4 C py
184 -3.648209 7 C s 132 -3.340473 5 C py
130 -3.313657 5 C s 300 2.612113 11 O s
Vector 259 Occ=0.000000D+00 E= 3.332273D+00
MO Center= -4.2D-01, 7.7D-01, 6.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.478426 3 C s 271 2.059962 10 O s
157 -2.005379 6 C py 130 -1.912263 5 C s
127 -1.856929 5 C px 214 1.691969 8 N px
39 1.628011 2 C s 40 1.622819 2 C px
126 1.630598 5 C s 216 -1.621395 8 N pz
Vector 260 Occ=0.000000D+00 E= 3.355552D+00
MO Center= -1.0D+00, 1.1D+00, 1.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -5.304801 7 C s 39 5.274753 2 C s
126 -4.632577 5 C s 10 4.436595 1 O s
186 -3.835649 7 C py 155 3.676136 6 C s
72 -3.508980 3 C s 351 -3.253251 15 H s
157 2.981637 6 C py 40 2.675546 2 C px
Vector 261 Occ=0.000000D+00 E= 3.379791D+00
MO Center= -1.8D-01, 7.2D-01, 4.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.644586 3 C s 101 8.147927 4 C s
130 -5.975201 5 C s 43 -5.294869 2 C s
132 -4.881441 5 C py 159 -4.321932 6 C s
45 -3.973588 2 C py 188 -3.244623 7 C s
189 3.209172 7 C px 160 -3.163680 6 C px
Vector 262 Occ=0.000000D+00 E= 3.395241D+00
MO Center= 1.3D-01, 2.5D-01, -1.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.808809 5 C s 72 -4.896558 3 C s
39 -4.732674 2 C s 68 3.848169 3 C s
130 3.695850 5 C s 97 -3.640222 4 C s
217 -3.657621 8 N s 132 3.414471 5 C py
186 3.101030 7 C py 159 2.839036 6 C s
Vector 263 Occ=0.000000D+00 E= 3.427152D+00
MO Center= -6.8D-01, 6.6D-01, 8.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.640869 2 C s 127 6.184780 5 C px
155 5.688398 6 C s 68 -5.397763 3 C s
184 -4.847698 7 C s 97 4.582054 4 C s
157 4.353365 6 C py 300 -3.854516 11 O s
126 -3.678260 5 C s 156 -3.038358 6 C px
Vector 264 Occ=0.000000D+00 E= 3.451920D+00
MO Center= -1.4D-01, 1.1D+00, 4.4D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -1.659396 4 C s 68 1.621063 3 C s
39 -1.405185 2 C s 126 1.072762 5 C s
184 0.960008 7 C s 115 0.954242 4 C dyz
100 -0.832044 4 C pz 144 0.833323 5 C dyz
84 0.818490 3 C dxz 40 -0.794671 2 C px
Vector 265 Occ=0.000000D+00 E= 3.470110D+00
MO Center= -6.8D-01, 6.2D-01, 1.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.327265 2 C s 184 -3.280113 7 C s
68 -3.058391 3 C s 155 2.910040 6 C s
271 2.739848 10 O s 97 2.659723 4 C s
126 -2.436311 5 C s 217 2.397052 8 N s
127 2.293122 5 C px 99 -1.671275 4 C py
Vector 266 Occ=0.000000D+00 E= 3.475220D+00
MO Center= -2.8D-01, 6.8D-01, 4.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.409713 4 C s 126 -2.289955 5 C s
101 -2.221352 4 C s 39 -2.156912 2 C s
10 2.103951 1 O s 184 1.776623 7 C s
43 1.615413 2 C s 72 -1.594749 3 C s
170 1.426998 6 C dxy 300 1.405138 11 O s
Vector 267 Occ=0.000000D+00 E= 3.483882D+00
MO Center= -2.0D-01, 6.4D-01, 2.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -13.850859 3 C s 39 12.805959 2 C s
97 12.258994 4 C s 126 -11.505412 5 C s
155 10.272465 6 C s 184 -9.177949 7 C s
40 5.781726 2 C px 70 5.736808 3 C py
99 -4.886384 4 C py 186 -4.787820 7 C py
Vector 268 Occ=0.000000D+00 E= 3.493662D+00
MO Center= -5.5D-01, 6.3D-01, 8.6D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.206448 2 C s 68 -4.555461 3 C s
184 -4.549660 7 C s 97 3.738436 4 C s
155 3.351613 6 C s 126 -2.984731 5 C s
40 2.313730 2 C px 70 2.062692 3 C py
186 -1.820314 7 C py 99 -1.568119 4 C py
Vector 269 Occ=0.000000D+00 E= 3.500910D+00
MO Center= -4.9D-01, 6.6D-01, 7.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.539909 2 C s 68 -13.209073 3 C s
126 -11.777179 5 C s 97 11.076484 4 C s
184 -10.731598 7 C s 155 10.516206 6 C s
186 -5.550155 7 C py 40 5.283691 2 C px
70 5.257262 3 C py 127 4.738183 5 C px
Vector 270 Occ=0.000000D+00 E= 3.564570D+00
MO Center= -2.2D-01, 7.9D-01, 3.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.867358 2 C s 68 -5.090693 3 C s
184 -3.043470 7 C s 40 2.891430 2 C px
70 2.899695 3 C py 72 2.566552 3 C s
128 2.328973 5 C py 93 -2.153764 4 C s
141 -2.114244 5 C dxy 186 -1.885675 7 C py
Vector 271 Occ=0.000000D+00 E= 3.599061D+00
MO Center= -3.2D-01, 6.2D-01, 6.4D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.253553 5 C s 97 -4.720691 4 C s
155 -4.132819 6 C s 68 2.498619 3 C s
157 -2.294500 6 C py 186 2.024066 7 C py
127 -2.005763 5 C px 184 1.826819 7 C s
198 -1.809482 7 C dxx 142 -1.777460 5 C dxz
Vector 272 Occ=0.000000D+00 E= 3.614718D+00
MO Center= -4.1D-01, 1.0D+00, 7.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.879945 6 C s 126 4.833814 5 C s
184 4.647223 7 C s 97 -3.827670 4 C s
39 -3.502626 2 C s 68 3.044197 3 C s
127 -2.432754 5 C px 331 2.429331 13 H s
341 -2.375744 14 H s 99 2.320200 4 C py
Vector 273 Occ=0.000000D+00 E= 3.630563D+00
MO Center= -4.1D-01, 6.7D-01, 8.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.903441 6 C s 156 -3.312458 6 C px
184 -3.308542 7 C s 185 -3.240204 7 C px
126 -3.172640 5 C s 114 -2.983495 4 C dyy
331 -2.966556 13 H s 85 2.840996 3 C dyy
341 2.598259 14 H s 97 2.172456 4 C s
Vector 274 Occ=0.000000D+00 E= 3.640381D+00
MO Center= -3.5D-01, 1.3D+00, 5.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.712033 6 C s 184 -6.462042 7 C s
126 -6.402272 5 C s 97 6.103982 4 C s
99 -4.727806 4 C py 39 4.518163 2 C s
68 -4.379493 3 C s 40 4.289972 2 C px
127 4.233670 5 C px 70 3.972091 3 C py
Vector 275 Occ=0.000000D+00 E= 3.683517D+00
MO Center= -6.9D-01, 5.9D-01, 1.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.202952 5 C s 157 -5.208401 6 C py
127 -4.461019 5 C px 97 -3.665546 4 C s
155 -3.164988 6 C s 54 -2.947097 2 C dxy
300 2.833776 11 O s 217 -2.805994 8 N s
141 2.362193 5 C dxy 180 -2.217313 7 C s
Vector 276 Occ=0.000000D+00 E= 3.698096D+00
MO Center= -1.2D+00, 1.4D+00, 1.9D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.247259 6 C s 126 -1.870820 5 C s
127 1.675337 5 C px 97 1.295221 4 C s
54 1.159581 2 C dxy 300 -1.121740 11 O s
184 -0.952076 7 C s 326 0.921682 12 H pz
161 0.878042 6 C py 157 0.873337 6 C py
Vector 277 Occ=0.000000D+00 E= 3.743060D+00
MO Center= 4.2D-01, 1.1D+00, 1.2D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.087614 6 C s 184 -1.706450 7 C s
39 1.638424 2 C s 126 -1.454048 5 C s
68 -1.426492 3 C s 144 1.303610 5 C dyz
57 -1.292618 2 C dyz 97 1.230108 4 C s
173 1.021134 6 C dyz 127 0.997235 5 C px
Vector 278 Occ=0.000000D+00 E= 3.752121D+00
MO Center= 2.0D-01, -1.2D-01, -3.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -3.121321 3 C s 54 2.996150 2 C dxy
102 -2.965334 4 C px 132 2.300321 5 C py
69 2.222381 3 C px 130 2.175462 5 C s
41 1.971616 2 C py 43 -1.894521 2 C s
111 -1.877066 4 C dxx 141 1.788018 5 C dxy
Vector 279 Occ=0.000000D+00 E= 3.828829D+00
MO Center= -2.4D-01, 4.6D-01, 2.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 18.106204 6 C s 126 -17.809551 5 C s
39 17.352635 2 C s 184 -16.981604 7 C s
97 14.967725 4 C s 68 -14.750328 3 C s
40 6.451214 2 C px 127 6.079475 5 C px
70 5.712959 3 C py 99 -5.722559 4 C py
Vector 280 Occ=0.000000D+00 E= 3.840261D+00
MO Center= -3.6D-01, 2.6D+00, 7.5D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.882087 6 C s 126 -1.860056 5 C s
39 1.726114 2 C s 184 -1.551349 7 C s
68 -1.504557 3 C s 97 1.285807 4 C s
275 -0.851022 10 O s 346 0.815049 14 H pz
336 0.778579 13 H pz 349 -0.679323 14 H pz
Vector 281 Occ=0.000000D+00 E= 3.856040D+00
MO Center= 7.2D-02, 3.7D-01, 4.2D-05, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -10.055057 6 C s 126 9.960903 5 C s
39 -8.675015 2 C s 68 8.037587 3 C s
184 7.760836 7 C s 97 -7.430144 4 C s
127 -5.334663 5 C px 72 4.703334 3 C s
112 -4.702336 4 C dxy 157 -4.655318 6 C py
Vector 282 Occ=0.000000D+00 E= 3.886526D+00
MO Center= -7.7D-01, 2.0D+00, 1.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.988908 2 C s 101 -0.955335 4 C s
336 0.791242 13 H pz 86 0.769554 3 C dyz
339 -0.738920 13 H pz 346 -0.644823 14 H pz
112 -0.637331 4 C dxy 349 0.615119 14 H pz
155 -0.610093 6 C s 73 0.586661 3 C px
Vector 283 Occ=0.000000D+00 E= 3.900023D+00
MO Center= -4.0D-01, 2.0D-01, 7.8D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -2.957371 5 C s 101 2.791182 4 C s
83 2.487993 3 C dxy 72 2.328941 3 C s
112 2.271922 4 C dxy 43 -2.143418 2 C s
155 2.036601 6 C s 39 2.004595 2 C s
199 -1.845097 7 C dxy 300 -1.667205 11 O s
Vector 284 Occ=0.000000D+00 E= 3.908417D+00
MO Center= 1.3D-01, 8.3D-01, 3.2D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.128736 4 C s 43 -3.330098 2 C s
72 2.932031 3 C s 83 2.596068 3 C dxy
199 -2.123563 7 C dxy 112 1.954928 4 C dxy
126 -1.962058 5 C s 45 -1.898675 2 C py
300 -1.720896 11 O s 130 -1.663664 5 C s
Vector 285 Occ=0.000000D+00 E= 3.916784D+00
MO Center= -1.8D+00, 1.1D+00, 2.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.306733 3 C s 101 5.707517 4 C s
130 -5.078022 5 C s 132 -3.653450 5 C py
43 -3.476357 2 C s 184 3.484317 7 C s
159 -3.415778 6 C s 10 -2.499976 1 O s
39 -2.508162 2 C s 68 -2.429467 3 C s
Vector 286 Occ=0.000000D+00 E= 3.961750D+00
MO Center= -1.0D+00, 9.2D-01, 1.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.886501 3 C s 184 5.172517 7 C s
39 -4.790325 2 C s 97 -4.365946 4 C s
155 -4.326112 6 C s 64 -4.186108 3 C s
331 3.549904 13 H s 82 -2.824435 3 C dxx
70 -2.754088 3 C py 85 -2.753425 3 C dyy
Vector 287 Occ=0.000000D+00 E= 3.975740D+00
MO Center= -4.4D-01, 9.3D-01, 7.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.102955 7 C s 97 -4.247744 4 C s
341 -3.420178 14 H s 180 -3.255871 7 C s
351 2.996647 15 H s 93 2.755182 4 C s
112 2.731912 4 C dxy 155 -2.621246 6 C s
114 2.596329 4 C dyy 201 -2.580423 7 C dyy
Vector 288 Occ=0.000000D+00 E= 4.011847D+00
MO Center= -2.5D-01, 8.9D-01, 6.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.949617 5 C s 155 -6.718928 6 C s
83 3.336479 3 C dxy 97 -3.340326 4 C s
72 3.219877 3 C s 68 2.855128 3 C s
331 2.777650 13 H s 157 -2.617619 6 C py
127 -2.260737 5 C px 53 2.199458 2 C dxx
Vector 289 Occ=0.000000D+00 E= 4.036574D+00
MO Center= -2.2D-01, 6.6D-01, 4.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.306778 4 C s 68 -5.913849 3 C s
126 -4.972210 5 C s 43 4.718620 2 C s
351 3.963518 15 H s 341 3.874572 14 H s
101 -3.654816 4 C s 114 -3.551298 4 C dyy
112 -3.463045 4 C dxy 331 -3.434690 13 H s
Vector 290 Occ=0.000000D+00 E= 4.070883D+00
MO Center= -1.2D+00, 6.3D-01, 1.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.600048 2 C s 101 -4.517791 4 C s
73 3.348902 3 C px 155 3.116536 6 C s
39 -2.538195 2 C s 45 2.178357 2 C py
102 2.103513 4 C px 130 -1.746323 5 C s
170 -1.689304 6 C dxy 184 1.611059 7 C s
Vector 291 Occ=0.000000D+00 E= 4.118679D+00
MO Center= -3.2D-01, 1.2D+00, 6.7D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -8.681575 3 C s 39 8.248202 2 C s
184 -3.636265 7 C s 35 -3.057173 2 C s
72 2.824416 3 C s 40 2.801729 2 C px
97 2.331478 4 C s 83 2.244534 3 C dxy
56 -2.105616 2 C dyy 70 2.078199 3 C py
Vector 292 Occ=0.000000D+00 E= 4.143883D+00
MO Center= 3.6D-01, 8.2D-01, -1.1D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.777132 3 C s 130 -3.970596 5 C s
102 3.472953 4 C px 132 -2.640724 5 C py
180 2.553882 7 C s 43 2.412384 2 C s
151 -2.365801 6 C s 73 2.349938 3 C px
70 -2.297573 3 C py 169 -2.295271 6 C dxx
Vector 293 Occ=0.000000D+00 E= 4.148392D+00
MO Center= 5.9D-01, 1.1D+00, -3.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.173354 3 C s 97 -8.126793 4 C s
101 -6.180385 4 C s 43 6.103096 2 C s
39 -5.361134 2 C s 184 4.283678 7 C s
64 -4.150936 3 C s 102 3.937289 4 C px
126 3.933164 5 C s 73 3.875651 3 C px
Vector 294 Occ=0.000000D+00 E= 4.190175D+00
MO Center= -2.6D-01, 5.5D-01, 6.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.627057 4 C s 43 6.197558 2 C s
101 -5.899507 4 C s 112 5.028172 4 C dxy
126 -4.553372 5 C s 155 -3.935777 6 C s
341 -3.828652 14 H s 184 3.780002 7 C s
73 3.655783 3 C px 83 3.564642 3 C dxy
Vector 295 Occ=0.000000D+00 E= 4.209409D+00
MO Center= -9.2D-01, 2.0D+00, 1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 6.226451 4 C px 155 -6.166745 6 C s
69 5.646388 3 C px 97 -5.153324 4 C s
128 -4.735655 5 C py 68 4.329345 3 C s
10 -3.327225 1 O s 101 2.998534 4 C s
126 2.906208 5 C s 93 2.634915 4 C s
Vector 296 Occ=0.000000D+00 E= 4.227208D+00
MO Center= -6.8D-01, 1.3D+00, 9.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.619311 7 C s 41 5.088744 2 C py
69 4.039295 3 C px 98 3.640732 4 C px
300 3.004901 11 O s 39 -2.809971 2 C s
127 -2.761744 5 C px 186 2.435997 7 C py
155 -2.240810 6 C s 185 -2.110460 7 C px
Vector 297 Occ=0.000000D+00 E= 4.297631D+00
MO Center= 2.0D-02, -2.3D-01, 2.6D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.436008 2 C dyy 127 3.374169 5 C px
97 2.867197 4 C s 156 -2.593113 6 C px
199 2.582021 7 C dxy 126 -2.254926 5 C s
39 -2.119601 2 C s 35 2.102485 2 C s
72 -2.029532 3 C s 155 2.023909 6 C s
Vector 298 Occ=0.000000D+00 E= 4.381939D+00
MO Center= -5.6D-01, -5.9D-01, 8.1D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 7.917765 6 C px 185 7.640537 7 C px
128 6.838632 5 C py 41 -6.572440 2 C py
72 5.247577 3 C s 130 -4.263856 5 C s
69 -4.090426 3 C px 155 -4.012202 6 C s
98 -3.758217 4 C px 102 3.530495 4 C px
Vector 299 Occ=0.000000D+00 E= 4.487105D+00
MO Center= -2.0D-01, 5.9D-01, 3.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 -6.779826 5 C dyy 170 6.669444 6 C dxy
56 6.574219 2 C dyy 199 5.883315 7 C dxy
126 5.753443 5 C s 64 -5.679618 3 C s
93 5.705190 4 C s 169 5.614645 6 C dxx
111 5.357304 4 C dxx 39 -5.308022 2 C s
Vector 300 Occ=0.000000D+00 E= 4.542855D+00
MO Center= -4.0D-01, 4.5D-01, 6.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.212231 7 C s 199 4.494837 7 C dxy
331 4.461899 13 H s 351 -4.363521 15 H s
39 -3.527834 2 C s 126 3.524094 5 C s
170 3.166472 6 C dxy 97 -3.030225 4 C s
85 -2.804813 3 C dyy 83 2.749135 3 C dxy
Vector 301 Occ=0.000000D+00 E= 4.621334D+00
MO Center= 4.8D-01, -4.1D-01, -7.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.208705 4 C dxy 97 3.089277 4 C s
213 2.832274 8 N s 341 -2.366862 14 H s
169 -2.034264 6 C dxx 180 2.035413 7 C s
143 1.919907 5 C dyy 184 -1.922902 7 C s
198 1.796666 7 C dxx 172 -1.637384 6 C dyy
Vector 302 Occ=0.000000D+00 E= 4.694669D+00
MO Center= -5.8D-02, 3.9D-01, 2.1D-04, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.224482 4 C s 184 -3.356098 7 C s
68 -3.233235 3 C s 127 3.244543 5 C px
341 -3.140429 14 H s 112 2.847260 4 C dxy
331 2.745980 13 H s 155 2.682548 6 C s
114 2.596527 4 C dyy 40 2.566811 2 C px
Vector 303 Occ=0.000000D+00 E= 4.757949D+00
MO Center= 2.3D-01, -4.9D-01, -3.8D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.203911 5 C s 184 4.016233 7 C s
213 -4.005096 8 N s 157 -3.061432 6 C py
97 -2.671064 4 C s 39 -2.380690 2 C s
68 2.165018 3 C s 186 1.984321 7 C py
127 -1.973987 5 C px 43 1.823276 2 C s
Vector 304 Occ=0.000000D+00 E= 4.794515D+00
MO Center= 8.9D-01, -1.7D+00, -1.5D-01, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.585767 7 C s 156 3.442413 6 C px
126 -2.536140 5 C s 128 2.145920 5 C py
39 -2.030364 2 C s 185 2.027415 7 C px
225 1.544349 8 N dyz 231 -1.496958 8 N dyz
40 -1.465723 2 C px 68 1.366236 3 C s
Vector 305 Occ=0.000000D+00 E= 4.823400D+00
MO Center= 1.0D-01, -5.2D-02, -2.1D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 2.982424 7 C dxy 43 2.925518 2 C s
170 2.722772 6 C dxy 102 2.570669 4 C px
72 2.377898 3 C s 351 -1.957883 15 H s
39 1.807898 2 C s 132 -1.795645 5 C py
157 1.731719 6 C py 41 -1.718880 2 C py
Vector 306 Occ=0.000000D+00 E= 4.879584D+00
MO Center= 4.2D-01, -4.6D-01, -6.7D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.272164 3 C s 126 1.185789 5 C s
155 -0.991702 6 C s 130 -0.966749 5 C s
102 0.920740 4 C px 299 0.880700 11 O pz
68 0.843647 3 C s 133 -0.792142 5 C pz
9 0.775852 1 O pz 295 -0.706640 11 O pz
Vector 307 Occ=0.000000D+00 E= 4.911572D+00
MO Center= -2.0D+00, 2.5D-01, 2.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.369535 1 O pz 275 1.347209 10 O s
72 -1.272419 3 C s 246 -1.264575 9 O s
5 -1.087406 1 O pz 218 1.059167 8 N px
46 -1.011862 2 C pz 13 -0.995702 1 O pz
132 0.872853 5 C py 102 -0.837555 4 C px
Vector 308 Occ=0.000000D+00 E= 4.925741D+00
MO Center= 1.2D+00, -1.5D+00, -5.8D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.543844 8 N px 275 1.471274 10 O s
43 -1.388542 2 C s 101 1.354487 4 C s
246 -1.056355 9 O s 102 -0.992454 4 C px
126 -0.996615 5 C s 219 0.963222 8 N py
132 0.927759 5 C py 157 0.892704 6 C py
Vector 309 Occ=0.000000D+00 E= 4.929037D+00
MO Center= 9.8D-01, -1.9D+00, -3.0D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.827209 3 C s 217 3.465679 8 N s
130 -3.325249 5 C s 246 -2.293212 9 O s
160 -2.274643 6 C px 161 2.250494 6 C py
132 -2.218507 5 C py 159 -2.078411 6 C s
102 1.967519 4 C px 73 1.923603 3 C px
Vector 310 Occ=0.000000D+00 E= 4.950103D+00
MO Center= 1.6D+00, -1.1D+00, -4.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.996175 3 C s 130 -3.271567 5 C s
101 3.196508 4 C s 132 -2.476986 5 C py
159 -2.435558 6 C s 217 2.198355 8 N s
275 -2.032301 10 O s 43 -1.922680 2 C s
45 -1.704195 2 C py 188 -1.704902 7 C s
Vector 311 Occ=0.000000D+00 E= 4.980904D+00
MO Center= -9.4D-01, -2.0D-01, 1.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.131163 2 C s 101 -1.793151 4 C s
54 1.775551 2 C dxy 64 -1.493473 3 C s
190 -1.463943 7 C py 182 1.403759 7 C py
73 1.318670 3 C px 85 -1.324512 3 C dyy
37 1.281903 2 C py 112 1.247652 4 C dxy
Vector 312 Occ=0.000000D+00 E= 5.011208D+00
MO Center= 7.6D-01, -1.0D+00, -1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -3.512582 8 N s 170 3.441656 6 C dxy
213 2.464087 8 N s 157 2.187952 6 C py
199 2.094597 7 C dxy 246 1.996281 9 O s
72 1.983546 3 C s 83 -1.942972 3 C dxy
43 1.866058 2 C s 351 -1.752606 15 H s
Vector 313 Occ=0.000000D+00 E= 5.019955D+00
MO Center= -2.2D-01, 1.3D+00, 4.9D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.724964 3 C dxy 112 2.677849 4 C dxy
72 2.411418 3 C s 184 -2.114856 7 C s
130 -1.955689 5 C s 102 1.905151 4 C px
341 -1.846198 14 H s 331 1.806883 13 H s
132 -1.749747 5 C py 85 -1.739727 3 C dyy
Vector 314 Occ=0.000000D+00 E= 5.145264D+00
MO Center= 1.6D-01, 4.2D-01, -3.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -3.704522 8 N s 170 3.639959 6 C dxy
141 -3.129842 5 C dxy 124 3.106659 5 C py
184 2.971580 7 C s 126 2.916090 5 C s
155 -2.856998 6 C s 199 2.559173 7 C dxy
156 2.354410 6 C px 128 2.204501 5 C py
Vector 315 Occ=0.000000D+00 E= 5.168172D+00
MO Center= 1.0D-01, -7.3D-01, -1.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.269309 8 N s 126 -3.835014 5 C s
217 -3.440590 8 N s 169 -3.268351 6 C dxx
184 -3.175105 7 C s 155 2.967772 6 C s
151 -2.831918 6 C s 157 2.634980 6 C py
97 2.370490 4 C s 54 -2.259156 2 C dxy
Vector 316 Occ=0.000000D+00 E= 5.342727D+00
MO Center= 1.1D+00, -1.8D+00, -2.9D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.724320 5 C s 213 -3.402307 8 N s
157 -3.355296 6 C py 228 3.234838 8 N dxy
155 -2.714608 6 C s 215 -2.618620 8 N py
184 2.587427 7 C s 151 1.942702 6 C s
156 1.889937 6 C px 172 1.848971 6 C dyy
Vector 317 Occ=0.000000D+00 E= 5.368412D+00
MO Center= 7.6D-01, -1.8D+00, -4.2D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.981343 7 C s 170 -2.413138 6 C dxy
169 2.324808 6 C dxx 127 -1.921737 5 C px
180 -1.892022 7 C s 230 -1.854831 8 N dyy
155 -1.809682 6 C s 97 -1.732125 4 C s
157 -1.739181 6 C py 227 1.725683 8 N dxx
Vector 318 Occ=0.000000D+00 E= 5.588028D+00
MO Center= -2.0D+00, 8.5D-01, 2.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.428019 7 C s 40 -2.101669 2 C px
53 -1.919928 2 C dxx 83 -1.534483 3 C dxy
199 1.517355 7 C dxy 8 1.500158 1 O py
331 -1.249959 13 H s 39 -1.222367 2 C s
127 1.147494 5 C px 68 1.119341 3 C s
Vector 319 Occ=0.000000D+00 E= 5.661446D+00
MO Center= 1.1D+00, 8.3D-01, -1.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.924098 6 C s 184 -5.888794 7 C s
126 -4.306837 5 C s 157 3.796420 6 C py
127 3.716062 5 C px 97 3.504145 4 C s
39 3.145930 2 C s 186 -3.065620 7 C py
68 -2.983807 3 C s 170 -2.707344 6 C dxy
Vector 320 Occ=0.000000D+00 E= 6.014568D+00
MO Center= -8.0D-01, 7.3D-01, 1.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.262513 3 C s 101 3.626148 4 C s
130 -2.887492 5 C s 43 -2.629086 2 C s
155 -2.273805 6 C s 132 -2.079794 5 C py
127 -1.921215 5 C px 45 -1.905052 2 C py
97 -1.876157 4 C s 213 -1.818910 8 N s
Vector 321 Occ=0.000000D+00 E= 6.079378D+00
MO Center= -1.6D-01, 4.2D-01, 2.2D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.983038 3 C s 112 -2.915088 4 C dxy
83 -2.899621 3 C dxy 97 -2.817641 4 C s
199 2.508539 7 C dxy 56 2.342800 2 C dyy
184 2.273632 7 C s 143 -2.141779 5 C dyy
170 2.111927 6 C dxy 156 1.774242 6 C px
Vector 322 Occ=0.000000D+00 E= 6.093732D+00
MO Center= 1.1D+00, -1.5D+00, -1.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.034878 4 C s 184 -2.829629 7 C s
155 2.611445 6 C s 170 -2.594464 6 C dxy
126 -2.445013 5 C s 143 2.453785 5 C dyy
68 -2.333629 3 C s 39 2.169633 2 C s
112 1.976583 4 C dxy 213 -1.941912 8 N s
Vector 323 Occ=0.000000D+00 E= 6.268090D+00
MO Center= 1.1D+00, -2.1D+00, -2.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 1.710460 8 N px 212 -1.573086 8 N pz
258 1.335621 9 O dxz 246 -1.320569 9 O s
275 1.295147 10 O s 239 1.262237 9 O px
269 1.015278 10 O py 231 1.003579 8 N dyz
289 -0.990829 10 O dyz 241 -0.970985 9 O pz
Vector 324 Occ=0.000000D+00 E= 6.625592D+00
MO Center= 1.0D+00, -2.3D+00, -6.8D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -1.347965 7 C s 39 1.254228 2 C s
157 1.257042 6 C py 126 -1.225941 5 C s
213 1.134759 8 N s 186 -0.835965 7 C py
254 0.783755 9 O dyz 97 0.766744 4 C s
127 0.763103 5 C px 251 0.757450 9 O dxy
Vector 325 Occ=0.000000D+00 E= 6.664835D+00
MO Center= 1.3D+00, -2.1D+00, -3.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.570299 3 C s 130 -1.307725 5 C s
254 -1.165417 9 O dyz 156 1.144019 6 C px
126 -0.991431 5 C s 102 0.880042 4 C px
251 -0.883319 9 O dxy 132 -0.869204 5 C py
184 0.864638 7 C s 283 -0.790200 10 O dyz
Vector 326 Occ=0.000000D+00 E= 6.703441D+00
MO Center= 1.4D+00, -2.1D+00, -3.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.807526 8 N s 213 1.248321 8 N s
157 1.182559 6 C py 72 -1.130937 3 C s
156 -1.027498 6 C px 184 -0.913020 7 C s
253 -0.754444 9 O dyy 161 0.745502 6 C py
215 0.736159 8 N py 281 0.734042 10 O dxz
Vector 327 Occ=0.000000D+00 E= 6.710247D+00
MO Center= 1.0D+00, -2.3D+00, -5.4D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.120542 7 C s 39 -1.667995 2 C s
72 -1.137303 3 C s 280 1.079420 10 O dxy
214 -1.055799 8 N px 242 0.994382 9 O s
186 0.947696 7 C py 216 0.940645 8 N pz
126 -0.904723 5 C s 271 -0.891777 10 O s
Vector 328 Occ=0.000000D+00 E= 6.735530D+00
MO Center= -1.3D+00, 6.7D-01, 2.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.594851 1 O dyz 312 1.106780 11 O dyz
28 -0.966719 1 O dyz 318 -0.671333 11 O dyz
72 0.432394 3 C s 57 0.355052 2 C dyz
102 0.335334 4 C px 130 -0.334324 5 C s
217 0.309405 8 N s 132 -0.300665 5 C py
Vector 329 Occ=0.000000D+00 E= 6.756352D+00
MO Center= 4.9D-01, 7.1D-01, -4.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
312 1.577223 11 O dyz 22 -1.137770 1 O dyz
318 -0.981694 11 O dyz 72 0.776029 3 C s
28 0.706068 1 O dyz 130 -0.578578 5 C s
144 0.492478 5 C dyz 132 -0.477386 5 C py
102 0.465753 4 C px 57 -0.388913 2 C dyz
Vector 330 Occ=0.000000D+00 E= 6.800507D+00
MO Center= -2.0D+00, 7.2D-01, 2.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.711931 1 O dxz 26 -1.132769 1 O dxz
310 -0.896023 11 O dxz 55 -0.625634 2 C dxz
316 0.591392 11 O dxz 142 0.326120 5 C dxz
184 0.296193 7 C s 13 -0.271262 1 O pz
155 -0.229508 6 C s 18 0.227484 1 O dxx
Vector 331 Occ=0.000000D+00 E= 6.818213D+00
MO Center= 1.2D+00, -1.8D+00, -1.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.918232 2 C s 170 -0.845533 6 C dxy
283 -0.818144 10 O dyz 280 -0.788884 10 O dxy
184 -0.734017 7 C s 213 0.714836 8 N s
310 0.703493 11 O dxz 289 0.616731 10 O dyz
250 -0.602396 9 O dxx 199 -0.563357 7 C dxy
Vector 332 Occ=0.000000D+00 E= 6.823259D+00
MO Center= 1.2D+00, 2.5D-01, -1.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 1.578518 11 O dxz 316 -1.077419 11 O dxz
20 0.829583 1 O dxz 142 -0.745756 5 C dxz
26 -0.569064 1 O dxz 170 0.562027 6 C dxy
155 0.401117 6 C s 199 0.399186 7 C dxy
72 0.377197 3 C s 55 -0.372753 2 C dxz
Vector 333 Occ=0.000000D+00 E= 6.861530D+00
MO Center= 1.1D+00, -2.2D+00, -1.7D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.251023 5 C s 156 -2.147683 6 C px
184 -1.849455 7 C s 128 -1.423714 5 C py
157 -1.419244 6 C py 72 1.115749 3 C s
185 -1.074162 7 C px 101 0.894587 4 C s
214 0.877821 8 N px 280 0.761796 10 O dxy
Vector 334 Occ=0.000000D+00 E= 6.907630D+00
MO Center= 1.2D+00, -2.2D+00, -2.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.958525 7 C s 156 1.610800 6 C px
126 -1.026970 5 C s 128 0.927175 5 C py
251 -0.908500 9 O dxy 185 0.878400 7 C px
281 -0.862515 10 O dxz 101 -0.744306 4 C s
157 0.722264 6 C py 254 0.723650 9 O dyz
Vector 335 Occ=0.000000D+00 E= 7.045229D+00
MO Center= 1.2D+00, -2.2D+00, -2.0D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.291102 8 N s 157 1.794647 6 C py
215 1.754906 8 N py 184 -1.138939 7 C s
251 -1.079937 9 O dxy 126 -1.028263 5 C s
257 1.007753 9 O dxy 156 -0.940467 6 C px
186 -0.922508 7 C py 39 0.865872 2 C s
Vector 336 Occ=0.000000D+00 E= 7.103525D+00
MO Center= -1.5D+00, 6.9D-01, 2.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.057490 1 O s 101 -2.601600 4 C s
72 -2.448461 3 C s 300 2.138017 11 O s
54 1.876263 2 C dxy 43 1.792726 2 C s
12 1.653426 1 O py 184 -1.639147 7 C s
130 1.446733 5 C s 141 -1.362623 5 C dxy
Vector 337 Occ=0.000000D+00 E= 7.158062D+00
MO Center= 6.5D-01, 6.8D-01, -7.4D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.213605 11 O s 155 -3.415879 6 C s
72 -2.886049 3 C s 184 2.776802 7 C s
10 -2.445361 1 O s 141 -2.179699 5 C dxy
302 1.951073 11 O py 130 1.917349 5 C s
132 1.915238 5 C py 98 1.788440 4 C px
Vector 338 Occ=0.000000D+00 E= 7.238793D+00
MO Center= -1.6D-01, -9.0D-01, -1.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.085513 1 O s 242 3.395187 9 O s
271 -2.318394 10 O s 72 -1.947658 3 C s
68 -1.854741 3 C s 214 -1.821466 8 N px
40 1.717687 2 C px 216 1.568290 8 N pz
35 -1.496611 2 C s 130 1.370251 5 C s
Vector 339 Occ=0.000000D+00 E= 7.240438D+00
MO Center= -7.6D-02, -7.3D-01, 1.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.030240 1 O s 300 4.009174 11 O s
271 3.180129 10 O s 72 -2.837520 3 C s
127 -2.311100 5 C px 101 -2.022185 4 C s
213 -1.992794 8 N s 130 1.975442 5 C s
126 1.957122 5 C s 155 -1.906804 6 C s
Vector 340 Occ=0.000000D+00 E= 7.254957D+00
MO Center= 4.0D-01, 4.0D-01, -1.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 -4.538827 11 O s 10 4.130831 1 O s
68 -3.840908 3 C s 155 3.850661 6 C s
97 3.797208 4 C s 184 -3.688569 7 C s
39 2.397893 2 C s 35 -2.192509 2 C s
126 -2.115256 5 C s 122 2.090974 5 C s
Vector 341 Occ=0.000000D+00 E= 7.281363D+00
MO Center= 1.3D+00, -1.6D+00, -1.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.177881 11 O s 127 -3.632086 5 C px
97 -3.367007 4 C s 126 3.184289 5 C s
157 -3.107035 6 C py 217 -3.049493 8 N s
271 -3.029840 10 O s 184 2.952958 7 C s
242 -2.646108 9 O s 215 -2.520933 8 N py
Vector 342 Occ=0.000000D+00 E= 7.357078D+00
MO Center= -1.6D+00, 7.0D-01, 2.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.109708 1 O px 127 -1.899761 5 C px
40 1.870772 2 C px 68 -1.784000 3 C s
53 -1.630283 2 C dxx 97 -1.511320 4 C s
10 1.482958 1 O s 126 1.460330 5 C s
301 -1.443158 11 O px 43 -1.406505 2 C s
Vector 343 Occ=0.000000D+00 E= 7.374606D+00
MO Center= 8.0D-01, 6.0D-01, -1.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.219996 4 C s 68 -2.681736 3 C s
72 -2.543761 3 C s 43 -2.238365 2 C s
127 2.234795 5 C px 130 2.153716 5 C s
102 -2.096293 4 C px 301 2.058201 11 O px
184 -1.959121 7 C s 73 -1.818790 3 C px
Vector 344 Occ=0.000000D+00 E= 8.475083D+00
MO Center= -4.8D-01, 1.1D+00, 7.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.810375 3 C s 39 3.376514 2 C s
93 3.291722 4 C s 180 2.944346 7 C s
122 2.660722 5 C s 217 -2.469106 8 N s
35 2.431859 2 C s 126 2.393208 5 C s
97 2.375170 4 C s 155 2.336548 6 C s
Vector 345 Occ=0.000000D+00 E= 8.582438D+00
MO Center= -4.4D-01, 7.8D-01, 7.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.185851 2 C s 126 -4.053079 5 C s
93 -3.557202 4 C s 180 3.533979 7 C s
35 3.331614 2 C s 122 -3.195120 5 C s
52 -1.750991 2 C dzz 47 -1.739693 2 C dxx
140 1.737459 5 C dxx 50 -1.718974 2 C dyy
Vector 346 Occ=0.000000D+00 E= 8.588204D+00
MO Center= -3.0D-01, 5.7D-01, 4.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.097620 6 C s 155 3.798844 6 C s
64 -3.612421 3 C s 217 -2.880998 8 N s
180 2.773310 7 C s 68 -2.685456 3 C s
122 2.179763 5 C s 168 -2.002455 6 C dzz
163 -1.978253 6 C dxx 166 -1.981076 6 C dyy
Vector 347 Occ=0.000000D+00 E= 8.788260D+00
MO Center= -4.3D-01, 7.5D-01, 6.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.330692 5 C s 39 5.627038 2 C s
155 -4.430460 6 C s 68 -3.695941 3 C s
35 3.176706 2 C s 122 2.909196 5 C s
151 -2.297806 6 C s 53 -2.179609 2 C dxx
64 -2.176262 3 C s 97 -2.103761 4 C s
Vector 348 Occ=0.000000D+00 E= 8.805929D+00
MO Center= -4.1D-01, 8.5D-01, 6.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.703177 4 C s 184 5.398651 7 C s
68 -4.472207 3 C s 155 -3.991063 6 C s
180 3.151392 7 C s 93 3.096121 4 C s
43 2.694918 2 C s 64 -2.474558 3 C s
101 -2.357416 4 C s 151 -2.320484 6 C s
Vector 349 Occ=0.000000D+00 E= 8.929624D+00
MO Center= -4.5D-01, 6.9D-01, 7.1D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.713662 7 C s 39 7.535538 2 C s
155 7.531231 6 C s 126 -7.346614 5 C s
97 7.224454 4 C s 68 -7.052634 3 C s
180 -2.199495 7 C s 151 1.966554 6 C s
93 1.882338 4 C s 64 -1.841146 3 C s
Vector 350 Occ=0.000000D+00 E= 1.258440D+01
MO Center= 9.2D-01, -1.7D+00, -1.5D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 6.866325 8 N s 213 6.874131 8 N s
221 -3.219307 8 N dxx 224 -3.228691 8 N dyy
226 -3.234926 8 N dzz 227 -2.642767 8 N dxx
230 -2.615514 8 N dyy 232 -2.591892 8 N dzz
205 -1.849426 8 N s 217 -1.166423 8 N s
Vector 351 Occ=0.000000D+00 E= 1.759685D+01
MO Center= -1.6D+00, -2.4D-01, 2.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.070944 1 O s 10 5.417102 1 O s
267 -3.164495 10 O s 217 -2.977559 8 N s
238 -2.885098 9 O s 271 -2.809077 10 O s
18 -2.650313 1 O dxx 242 -2.652189 9 O s
21 -2.637333 1 O dyy 23 -2.648356 1 O dzz
Vector 352 Occ=0.000000D+00 E= 1.762333D+01
MO Center= -2.7D-01, -1.2D+00, -2.1D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.724472 8 N s 238 4.522993 9 O s
6 4.461222 1 O s 242 4.188929 9 O s
267 4.169288 10 O s 10 3.980645 1 O s
271 3.877656 10 O s 246 -3.365713 9 O s
275 -3.134521 10 O s 72 3.033068 3 C s
Vector 353 Occ=0.000000D+00 E= 1.765430D+01
MO Center= 2.2D+00, 6.4D-01, -2.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 7.323440 11 O s 300 7.192248 11 O s
126 3.930014 5 C s 155 -3.286939 6 C s
308 -3.242550 11 O dxx 313 -3.235191 11 O dzz
311 -3.216724 11 O dyy 97 -3.080630 4 C s
317 -2.785539 11 O dyy 319 -2.787102 11 O dzz
Vector 354 Occ=0.000000D+00 E= 1.782162D+01
MO Center= 1.2D+00, -2.2D+00, -2.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.460109 9 O s 275 -6.472076 10 O s
271 5.756569 10 O s 242 -5.726780 9 O s
238 -5.237509 9 O s 267 5.243754 10 O s
218 -3.254667 8 N px 220 2.953343 8 N pz
250 2.347456 9 O dxx 253 2.341178 9 O dyy
Vector 355 Occ=0.000000D+00 E= 3.454062D+01
MO Center= -4.4D-01, 1.1D+00, 7.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.499182 4 C s 39 4.101804 2 C s
64 3.442167 3 C s 155 3.438553 6 C s
93 3.282832 4 C s 180 2.920677 7 C s
101 -2.867349 4 C s 43 2.709443 2 C s
217 -2.646258 8 N s 89 -2.496508 4 C s
Vector 356 Occ=0.000000D+00 E= 3.548584D+01
MO Center= -8.8D-01, 1.2D+00, 1.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.824109 3 C s 184 -5.584150 7 C s
97 -4.841896 4 C s 64 4.064136 3 C s
155 3.490948 6 C s 60 -3.371888 3 C s
43 -2.961411 2 C s 85 -2.812382 3 C dyy
180 -2.788536 7 C s 176 2.485672 7 C s
Vector 357 Occ=0.000000D+00 E= 3.563748D+01
MO Center= -7.2D-01, 1.2D+00, 1.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.957641 2 C s 97 -4.258755 4 C s
126 3.892206 5 C s 35 3.589271 2 C s
93 -3.375009 4 C s 31 -3.128565 2 C s
68 -2.974815 3 C s 53 -2.607248 2 C dxx
89 2.590175 4 C s 184 -2.338430 7 C s
Vector 358 Occ=0.000000D+00 E= 3.571040D+01
MO Center= 1.2D-01, 4.1D-01, -7.3D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.645426 5 C s 155 -5.272420 6 C s
180 -4.088637 7 C s 122 3.533147 5 C s
118 -3.081666 5 C s 93 2.753270 4 C s
176 2.607419 7 C s 143 -2.493267 5 C dyy
140 -2.472092 5 C dxx 145 -2.113042 5 C dzz
Vector 359 Occ=0.000000D+00 E= 3.587368D+01
MO Center= -2.7D-01, 2.4D-01, 3.8D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.982100 6 C s 39 4.658637 2 C s
151 -4.466492 6 C s 35 3.420089 2 C s
147 3.260507 6 C s 122 -3.041579 5 C s
217 2.722748 8 N s 172 2.576917 6 C dyy
31 -2.515871 2 C s 169 2.088387 6 C dxx
Vector 360 Occ=0.000000D+00 E= 3.630211D+01
MO Center= -3.1D-01, 5.1D-01, 4.9D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.881039 6 C s 126 4.570798 5 C s
184 4.545915 7 C s 39 -3.686752 2 C s
97 -3.378572 4 C s 180 3.285049 7 C s
151 -3.246624 6 C s 122 2.875204 5 C s
68 2.803562 3 C s 93 -2.764623 4 C s
Vector 361 Occ=0.000000D+00 E= 5.060847D+01
MO Center= 9.2D-01, -1.7D+00, -1.5D-01, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.824743 8 N s 209 5.563128 8 N s
205 -4.501728 8 N s 230 -2.739371 8 N dyy
227 -2.716933 8 N dxx 204 2.647895 8 N s
226 -2.652986 8 N dzz 232 -2.647708 8 N dzz
221 -2.630471 8 N dxx 224 -2.631477 8 N dyy
Vector 362 Occ=0.000000D+00 E= 6.692749D+01
MO Center= 7.9D-01, -2.0D+00, -1.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.045179 8 N s 271 4.796723 10 O s
242 4.671307 9 O s 275 -3.953584 10 O s
246 -3.896745 9 O s 267 3.602098 10 O s
238 3.492516 9 O s 263 -3.002531 10 O s
234 -2.910346 9 O s 72 2.848479 3 C s
Vector 363 Occ=0.000000D+00 E= 6.710926D+01
MO Center= -2.4D+00, 5.0D-01, 3.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.335431 1 O s 6 4.839749 1 O s
2 -4.012437 1 O s 217 3.136278 8 N s
14 -3.068789 1 O s 43 2.799754 2 C s
39 2.607473 2 C s 1 2.493165 1 O s
24 -2.394411 1 O dxx 27 -2.349635 1 O dyy
Vector 364 Occ=0.000000D+00 E= 6.735580D+01
MO Center= 2.0D+00, 7.3D-01, -2.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.422916 11 O s 296 4.986790 11 O s
126 4.506277 5 C s 292 -4.219649 11 O s
155 -3.882872 6 C s 97 -3.796840 4 C s
127 -3.186118 5 C px 68 3.103943 3 C s
184 2.998135 7 C s 304 -2.831549 11 O s
Vector 365 Occ=0.000000D+00 E= 6.769584D+01
MO Center= 1.1D+00, -2.2D+00, -1.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -7.384418 10 O s 246 7.227418 9 O s
271 6.019772 10 O s 242 -5.926588 9 O s
218 -3.711419 8 N px 267 3.666891 10 O s
238 -3.607675 9 O s 220 3.371805 8 N pz
263 -3.144060 10 O s 234 3.094203 9 O s
center of mass
--------------
x = 0.04151429 y = -0.10069987 z = -0.00856272
moments of inertia (a.u.)
------------------
1383.619508159280 457.905840266199 262.078121698944
457.905840266199 1618.787770908075 -54.131448265438
262.078121698944 -54.131448265438 2839.519193631306
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 -0.706314 -0.415464 -0.415464 0.124614
1 0 1 0 2.622151 1.563642 1.563642 -0.505132
1 0 0 1 0.173216 0.101708 0.101708 -0.030200
2 2 0 0 -43.849768 -429.095307 -429.095307 814.340846
2 1 1 0 2.353997 117.088480 117.088480 -231.822963
2 1 0 1 1.009059 68.864784 68.864784 -136.720509
2 0 2 0 -43.822661 -369.632541 -369.632541 695.442420
2 0 1 1 0.559586 -13.781964 -13.781964 28.123514
2 0 0 2 -48.768474 -45.118169 -45.118169 41.467864
Line search:
step= 1.00 grad=-6.6D-06 hess= 2.6D-06 energy= -586.755966 mode=accept
new step= 1.00 predicted energy= -586.755966
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 3
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -3.17268484 0.72367452 0.43515528
2 C 6.0000 -1.81325969 0.78468422 0.25610926
3 C 6.0000 -1.10358773 1.98994234 0.16550125
4 C 6.0000 0.27671721 1.97951771 -0.01710234
5 C 6.0000 0.99412860 0.78029557 -0.13124597
6 C 6.0000 0.26026393 -0.42030425 -0.04034232
7 C 6.0000 -1.11970536 -0.41971203 0.16538766
8 N 7.0000 0.91797688 -1.73483394 -0.15291397
9 O 8.0000 1.91048373 -1.81882989 -0.88153093
10 O 8.0000 0.41150692 -2.67293617 0.47795752
11 O 8.0000 2.34783427 0.75718804 -0.28308260
12 H 1.0000 -3.52596057 1.62623805 0.48359021
13 H 1.0000 -1.62895764 2.94441680 0.24061168
14 H 1.0000 0.81900614 2.92599930 -0.07363286
15 H 1.0000 -1.64268574 -1.37000938 0.25156053
16 H 1.0000 2.67424010 1.67057511 -0.22555241
Atomic Mass
-----------
O 15.994910
C 12.000000
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 596.8147206104
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.1246139056 -0.5051320049 -0.0302000448
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 369
number of shells: 151
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 18.0 434
C 0.70 49 15.0 434
N 0.65 49 16.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 764
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.76897E-07
Largest S eigenvalue : 8.56387E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
6.77D-07 1.85D-06 6.24D-06 8.56D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Time after variat. SCF: 1475.3
Time prior to 1st pass: 1475.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250574
Stack Space remaining (MW): 62.26 62256852
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -586.7559664414 -1.18D+03 1.49D-06 6.16D-08 1503.8
d= 0,ls=0.0,diis 2 -586.7559663958 4.56D-08 1.27D-06 4.37D-07 1532.0
Total DFT energy = -586.755966395782
One electron energy = -1984.810377249553
Coulomb energy = 876.190763013858
Exchange-Corr. energy = -74.951072770469
Nuclear repulsion energy = 596.814720610382
Numeric. integr. density = 79.999992486510
Total iterative time = 56.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.881109D+01
MO Center= 2.3D+00, 7.6D-01, -2.8D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.553295 11 O s 292 0.461800 11 O s
300 0.047643 11 O s 126 0.029456 5 C s
155 -0.026176 6 C s
Vector 2 Occ=2.000000D+00 E=-1.880703D+01
MO Center= -3.2D+00, 7.2D-01, 4.4D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.553288 1 O s 2 0.461856 1 O s
10 0.043387 1 O s
Vector 3 Occ=2.000000D+00 E=-1.878262D+01
MO Center= 1.9D+00, -1.8D+00, -8.8D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.553238 9 O s 234 0.461891 9 O s
246 -0.054097 9 O s 242 0.048002 9 O s
217 0.036084 8 N s
Vector 4 Occ=2.000000D+00 E=-1.878188D+01
MO Center= 4.1D-01, -2.7D+00, 4.8D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.553241 10 O s 263 0.461889 10 O s
275 -0.053921 10 O s 271 0.047891 10 O s
217 0.035996 8 N s 72 0.028117 3 C s
Vector 5 Occ=2.000000D+00 E=-1.420968D+01
MO Center= 9.2D-01, -1.7D+00, -1.5D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.559855 8 N s 205 0.455965 8 N s
213 0.053880 8 N s 209 0.027302 8 N s
Vector 6 Occ=2.000000D+00 E=-9.984269D+00
MO Center= 9.9D-01, 7.8D-01, -1.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565883 5 C s 118 0.450589 5 C s
126 0.057547 5 C s 122 0.040736 5 C s
Vector 7 Occ=2.000000D+00 E=-9.973945D+00
MO Center= -1.8D+00, 7.8D-01, 2.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565873 2 C s 31 0.450628 2 C s
39 0.071305 2 C s 35 0.037095 2 C s
53 -0.025399 2 C dxx
Vector 8 Occ=2.000000D+00 E=-9.959641D+00
MO Center= 2.6D-01, -4.2D-01, -4.0D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565842 6 C s 147 0.450449 6 C s
155 0.061297 6 C s 151 0.037966 6 C s
217 -0.028982 8 N s 172 -0.025825 6 C dyy
Vector 9 Occ=2.000000D+00 E=-9.925927D+00
MO Center= -1.1D+00, 2.0D+00, 1.6D-01, r^2= 8.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.557645 3 C s 60 0.444224 3 C s
88 0.095461 4 C s 89 0.076143 4 C s
68 0.043719 3 C s 64 0.043004 3 C s
155 0.027608 6 C s
Vector 10 Occ=2.000000D+00 E=-9.924742D+00
MO Center= 2.4D-01, 2.0D+00, -1.2D-02, r^2= 8.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.557659 4 C s 89 0.444211 4 C s
59 -0.095554 3 C s 60 -0.076015 3 C s
97 0.046651 4 C s 93 0.040599 4 C s
184 0.031172 7 C s
Vector 11 Occ=2.000000D+00 E=-9.918375D+00
MO Center= -1.1D+00, -4.2D-01, 1.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565770 7 C s 176 0.450546 7 C s
180 0.046130 7 C s 101 -0.038933 4 C s
43 0.036329 2 C s 97 0.035548 4 C s
184 0.031842 7 C s
Vector 12 Occ=2.000000D+00 E=-1.128476D+00
MO Center= 1.0D+00, -2.0D+00, -1.8D-01, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.397925 8 N s 238 0.265890 9 O s
267 0.259705 10 O s 242 0.147341 9 O s
271 0.144710 10 O s 213 0.143353 8 N s
205 -0.139181 8 N s 204 -0.093459 8 N s
217 0.090372 8 N s 234 -0.090594 9 O s
Vector 13 Occ=2.000000D+00 E=-1.004556D+00
MO Center= 2.1D+00, 8.7D-01, -2.3D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.498836 11 O s 300 0.336255 11 O s
292 -0.168476 11 O s 126 0.158966 5 C s
122 0.144920 5 C s 155 -0.115858 6 C s
291 -0.110475 11 O s 127 -0.092919 5 C px
97 -0.088659 4 C s 360 0.085875 16 H s
Vector 14 Occ=2.000000D+00 E=-9.972534D-01
MO Center= -2.9D+00, 8.7D-01, 4.0D-01, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.504635 1 O s 10 0.331378 1 O s
2 -0.169952 1 O s 35 0.144919 2 C s
39 0.117274 2 C s 1 -0.111481 1 O s
320 0.087427 12 H s 184 -0.079442 7 C s
36 -0.072700 2 C px 68 -0.068131 3 C s
Vector 15 Occ=2.000000D+00 E=-9.656499D-01
MO Center= 1.1D+00, -2.0D+00, -1.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.355816 9 O s 267 -0.356478 10 O s
271 -0.234199 10 O s 242 0.231806 9 O s
210 0.145367 8 N px 212 -0.130888 8 N pz
234 -0.119572 9 O s 263 0.119944 10 O s
206 0.101768 8 N px 208 -0.091439 8 N pz
Vector 16 Occ=2.000000D+00 E=-8.151748D-01
MO Center= -2.2D-01, 4.4D-01, 3.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.265215 6 C s 180 0.207172 7 C s
93 0.178190 4 C s 122 0.178102 5 C s
64 0.175587 3 C s 35 0.157972 2 C s
296 -0.105395 11 O s 147 -0.095608 6 C s
6 -0.090265 1 O s 184 0.080427 7 C s
Vector 17 Occ=2.000000D+00 E=-7.430129D-01
MO Center= -4.0D-02, 3.2D-01, 6.9D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.258178 6 C s 64 0.246079 3 C s
93 0.223388 4 C s 211 -0.132282 8 N py
209 -0.129193 8 N s 267 0.122956 10 O s
35 0.121106 2 C s 238 0.116255 9 O s
217 0.114395 8 N s 271 0.097883 10 O s
Vector 18 Occ=2.000000D+00 E=-7.016622D-01
MO Center= -5.8D-01, 6.5D-01, 9.0D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.264941 2 C s 180 0.256364 7 C s
122 -0.241195 5 C s 93 -0.204819 4 C s
296 0.113739 11 O s 6 -0.110015 1 O s
184 0.101497 7 C s 176 -0.094708 7 C s
31 -0.091081 2 C s 43 -0.083791 2 C s
Vector 19 Occ=2.000000D+00 E=-6.471141D-01
MO Center= 9.0D-03, 2.2D-01, 1.9D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.263727 3 C s 122 -0.216986 5 C s
209 0.215531 8 N s 180 -0.155218 7 C s
267 -0.145498 10 O s 238 -0.141569 9 O s
153 -0.132736 6 C py 213 0.130714 8 N s
271 -0.127822 10 O s 211 0.126758 8 N py
Vector 20 Occ=2.000000D+00 E=-5.988628D-01
MO Center= 2.8D-01, 8.2D-01, -1.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.220593 4 C s 180 0.181193 7 C s
35 -0.175533 2 C s 122 -0.147625 5 C s
97 0.130044 4 C s 297 0.124787 11 O px
298 0.121497 11 O py 124 0.119733 5 C py
152 -0.107389 6 C px 361 0.100091 16 H s
Vector 21 Occ=2.000000D+00 E=-5.740468D-01
MO Center= -1.2D+00, 4.7D-01, 1.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.176671 8 N s 7 0.174534 1 O px
8 -0.137197 1 O py 151 -0.137822 6 C s
35 0.130613 2 C s 11 0.122342 1 O px
321 -0.122337 12 H s 93 0.121250 4 C s
3 0.119598 1 O px 64 -0.118871 3 C s
Vector 22 Occ=2.000000D+00 E=-5.271582D-01
MO Center= 5.7D-01, 5.4D-01, -6.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.212580 3 C s 297 -0.162420 11 O px
130 -0.160503 5 C s 102 0.153907 4 C px
123 0.151539 5 C px 184 0.136128 7 C s
298 -0.135305 11 O py 180 0.121086 7 C s
132 -0.116164 5 C py 209 -0.116293 8 N s
Vector 23 Occ=2.000000D+00 E=-5.085334D-01
MO Center= 1.7D-01, -6.2D-01, 3.6D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -0.201831 10 O s 267 -0.195173 10 O s
209 0.193047 8 N s 242 -0.169165 9 O s
238 -0.168051 9 O s 151 -0.152681 6 C s
297 -0.141212 11 O px 7 -0.138415 1 O px
101 -0.130819 4 C s 180 0.120432 7 C s
Vector 24 Occ=2.000000D+00 E=-4.883815D-01
MO Center= 3.3D-01, -3.5D-01, -8.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.203769 4 C s 72 0.179140 3 C s
210 0.176837 8 N px 212 0.158865 8 N pz
43 -0.146999 2 C s 241 0.126955 9 O pz
124 -0.118911 5 C py 65 0.115392 3 C px
206 0.114842 8 N px 37 -0.111204 2 C py
Vector 25 Occ=2.000000D+00 E=-4.744564D-01
MO Center= 3.9D-01, -6.3D-01, -8.5D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.200097 8 N pz 72 0.185897 3 C s
211 0.154934 8 N py 239 0.141944 9 O px
130 -0.132104 5 C s 270 0.131715 10 O pz
208 0.130788 8 N pz 216 0.120879 8 N pz
242 0.119557 9 O s 238 0.118098 9 O s
Vector 26 Occ=2.000000D+00 E=-4.636241D-01
MO Center= -1.4D-01, -7.5D-01, 1.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 0.202782 10 O s 267 0.180617 10 O s
212 -0.159447 8 N pz 269 -0.135023 10 O py
211 0.132060 8 N py 242 -0.112338 9 O s
36 0.109069 2 C px 7 -0.107374 1 O px
268 -0.104750 10 O px 208 -0.103718 8 N pz
Vector 27 Occ=2.000000D+00 E=-4.525020D-01
MO Center= 5.0D-01, -7.6D-01, -1.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -0.203574 9 O s 210 0.201022 8 N px
238 -0.169138 9 O s 271 0.161632 10 O s
241 0.143168 9 O pz 269 -0.134218 10 O py
206 0.131232 8 N px 267 0.130686 10 O s
239 -0.126918 9 O px 65 -0.117653 3 C px
Vector 28 Occ=2.000000D+00 E=-4.186801D-01
MO Center= -2.3D-01, 1.1D+00, 5.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.206406 4 C py 341 0.188387 14 H s
91 0.144342 4 C py 182 0.142159 7 C py
340 0.142468 14 H s 351 -0.138588 15 H s
122 -0.117706 5 C s 64 -0.114054 3 C s
151 0.112344 6 C s 181 0.110587 7 C px
Vector 29 Occ=2.000000D+00 E=-4.034052D-01
MO Center= -5.0D-01, 5.4D-01, 5.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.176865 7 C px 152 0.164192 6 C px
177 -0.126709 7 C px 37 -0.123791 2 C py
331 0.119385 13 H s 7 -0.114840 1 O px
148 0.114882 6 C px 66 0.113643 3 C py
65 -0.097739 3 C px 122 0.091157 5 C s
Vector 30 Occ=2.000000D+00 E=-3.995311D-01
MO Center= -1.5D-01, 6.9D-01, 2.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
299 0.173798 11 O pz 125 0.172732 5 C pz
38 0.153667 2 C pz 9 0.145880 1 O pz
303 0.145826 11 O pz 13 0.123542 1 O pz
295 0.118130 11 O pz 96 0.114256 4 C pz
121 0.109803 5 C pz 67 0.108672 3 C pz
Vector 31 Occ=2.000000D+00 E=-3.875231D-01
MO Center= -7.7D-01, 4.0D-01, 1.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.188701 1 O py 10 -0.170054 1 O s
351 0.153294 15 H s 297 0.143714 11 O px
12 0.139659 1 O py 298 -0.136523 11 O py
6 -0.133962 1 O s 4 0.131709 1 O py
186 -0.127448 7 C py 182 -0.126734 7 C py
Vector 32 Occ=2.000000D+00 E=-3.712346D-01
MO Center= -6.0D-01, 7.7D-01, 9.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.239819 1 O pz 299 -0.227640 11 O pz
13 0.206193 1 O pz 303 -0.193970 11 O pz
38 0.172120 2 C pz 5 0.163362 1 O pz
295 -0.155010 11 O pz 125 -0.148516 5 C pz
34 0.110993 2 C pz 121 -0.096257 5 C pz
Vector 33 Occ=2.000000D+00 E=-3.463662D-01
MO Center= 5.1D-01, 9.4D-01, -4.8D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 0.231712 11 O py 101 -0.187115 4 C s
302 0.177858 11 O py 300 -0.175375 11 O s
72 -0.167469 3 C s 294 0.161229 11 O py
297 -0.156830 11 O px 94 -0.153780 4 C px
8 0.146874 1 O py 65 0.146207 3 C px
Vector 34 Occ=2.000000D+00 E=-3.379925D-01
MO Center= -1.4D+00, 8.4D-01, 2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.184547 1 O py 72 -0.178403 3 C s
37 -0.169228 2 C py 10 -0.158482 1 O s
66 0.155673 3 C py 41 -0.154750 2 C py
12 0.143332 1 O py 182 0.135576 7 C py
130 0.132126 5 C s 4 0.129197 1 O py
Vector 35 Occ=2.000000D+00 E=-2.984216D-01
MO Center= -3.6D-01, 6.4D-01, 5.9D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.242402 1 O pz 299 0.242317 11 O pz
13 0.215037 1 O pz 303 0.213836 11 O pz
5 0.165358 1 O pz 295 0.165174 11 O pz
154 -0.138139 6 C pz 183 -0.121550 7 C pz
96 -0.116997 4 C pz 67 -0.113931 3 C pz
Vector 36 Occ=2.000000D+00 E=-2.762191D-01
MO Center= 1.1D+00, -2.2D+00, -2.0D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.378378 3 C s 130 -0.299000 5 C s
241 0.248015 9 O pz 270 -0.248456 10 O pz
217 0.232311 8 N s 274 -0.218408 10 O pz
245 0.216629 9 O pz 159 -0.205736 6 C s
132 -0.203140 5 C py 239 0.192151 9 O px
Vector 37 Occ=2.000000D+00 E=-2.708348D-01
MO Center= -1.6D-01, 1.6D-01, 1.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.191936 3 C pz 96 0.188822 4 C pz
154 -0.182214 6 C pz 268 0.177988 10 O px
272 0.158384 10 O px 183 -0.151216 7 C pz
71 0.148522 3 C pz 100 0.146906 4 C pz
158 -0.143035 6 C pz 63 0.124163 3 C pz
Vector 38 Occ=2.000000D+00 E=-2.594066D-01
MO Center= 1.0D+00, -1.8D+00, -2.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.276894 9 O py 244 0.248924 9 O py
269 0.235490 10 O py 273 0.202212 10 O py
217 -0.197493 8 N s 236 0.193539 9 O py
265 0.166832 10 O py 153 0.120869 6 C py
268 -0.114177 10 O px 272 -0.112540 10 O px
Vector 39 Occ=2.000000D+00 E=-2.382112D-01
MO Center= 8.8D-01, -1.7D+00, -1.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.291579 9 O py 244 0.268077 9 O py
268 0.206130 10 O px 236 0.200401 9 O py
272 0.179939 10 O px 270 -0.161293 10 O pz
264 0.143222 10 O px 273 -0.140152 10 O py
274 -0.136826 10 O pz 269 -0.132027 10 O py
Vector 40 Occ=2.000000D+00 E=-2.102027D-01
MO Center= -4.5D-01, 7.0D-01, 6.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.205209 1 O pz 299 -0.195977 11 O pz
13 0.193269 1 O pz 38 -0.183950 2 C pz
303 -0.184749 11 O pz 125 0.181370 5 C pz
42 -0.166064 2 C pz 129 0.164319 5 C pz
5 0.140332 1 O pz 183 -0.135579 7 C pz
Vector 41 Occ=0.000000D+00 E=-1.207488D-01
MO Center= 6.2D-01, -1.2D+00, -1.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.326734 3 C s 216 -0.244914 8 N pz
212 -0.229773 8 N pz 130 -0.215410 5 C s
245 0.194976 9 O pz 274 0.188533 10 O pz
214 -0.186251 8 N px 241 0.184307 9 O pz
270 0.176179 10 O pz 210 -0.172475 8 N px
Vector 42 Occ=0.000000D+00 E=-6.400382D-02
MO Center= -7.5D-02, 5.4D-01, 2.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.438212 4 C pz 162 -0.340012 6 C pz
100 0.327530 4 C pz 191 0.317642 7 C pz
75 -0.299363 3 C pz 187 0.279738 7 C pz
96 0.237357 4 C pz 220 0.229033 8 N pz
217 -0.218514 8 N s 71 -0.212521 3 C pz
Vector 43 Occ=0.000000D+00 E=-4.133939D-02
MO Center= -2.0D-01, 1.3D+00, 2.1D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.622413 8 N s 343 -0.594456 14 H s
43 0.573845 2 C s 333 -0.560202 13 H s
130 0.403229 5 C s 161 0.394631 6 C py
74 0.385493 3 C py 101 -0.380329 4 C s
103 0.373914 4 C py 363 -0.373400 16 H s
Vector 44 Occ=0.000000D+00 E=-3.929297D-02
MO Center= -1.3D+00, 2.1D+00, 3.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.226108 2 C s 333 -1.077719 13 H s
343 -0.894621 14 H s 74 0.794151 3 C py
102 0.661250 4 C px 72 0.645081 3 C s
161 0.599615 6 C py 101 -0.567662 4 C s
323 -0.530258 12 H s 45 0.466839 2 C py
Vector 45 Occ=0.000000D+00 E=-3.458955D-02
MO Center= 1.4D-01, 2.3D+00, 9.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.696287 2 C s 101 -1.688814 4 C s
72 1.335863 3 C s 103 -1.174114 4 C py
343 1.109279 14 H s 130 -1.085613 5 C s
74 0.981540 3 C py 73 0.942715 3 C px
102 0.825675 4 C px 363 0.705067 16 H s
Vector 46 Occ=0.000000D+00 E=-9.174974D-03
MO Center= -3.4D-01, 2.7D+00, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.477390 4 C s 72 2.431308 3 C s
333 -1.748740 13 H s 343 -1.678597 14 H s
217 -1.058138 8 N s 43 -0.997440 2 C s
73 -0.898710 3 C px 323 0.846325 12 H s
102 0.823433 4 C px 363 0.784859 16 H s
Vector 47 Occ=0.000000D+00 E= 8.596910D-03
MO Center= -1.2D+00, -1.1D+00, 9.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 -3.645473 15 H s 43 3.355582 2 C s
190 -3.122602 7 C py 102 3.073831 4 C px
101 -2.914516 4 C s 161 2.787707 6 C py
217 2.433230 8 N s 132 -2.041372 5 C py
45 1.765429 2 C py 189 -1.720447 7 C px
Vector 48 Occ=0.000000D+00 E= 2.161996D-02
MO Center= -8.7D-01, 6.6D-01, 1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.894782 3 C s 130 -4.230685 5 C s
217 3.720449 8 N s 333 -3.573816 13 H s
102 3.245252 4 C px 74 2.799315 3 C py
353 2.466106 15 H s 159 -2.264716 6 C s
132 -2.250713 5 C py 161 1.903400 6 C py
Vector 49 Occ=0.000000D+00 E= 3.350633D-02
MO Center= -2.8D-01, 2.1D+00, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.911903 14 H s 103 -4.609480 4 C py
333 -3.948247 13 H s 72 3.452179 3 C s
101 -3.069729 4 C s 74 3.046912 3 C py
43 2.604705 2 C s 130 -2.022398 5 C s
363 -1.687631 16 H s 73 1.501262 3 C px
Vector 50 Occ=0.000000D+00 E= 3.842279D-02
MO Center= -5.5D-01, 1.6D+00, 3.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 1.308194 9 O s 72 1.151130 3 C s
162 -1.050238 6 C pz 220 0.936646 8 N pz
218 -0.899672 8 N px 275 -0.836592 10 O s
133 0.790464 5 C pz 343 0.742817 14 H s
43 0.731589 2 C s 75 0.695150 3 C pz
Vector 51 Occ=0.000000D+00 E= 5.549866D-02
MO Center= -1.9D-01, 9.7D-01, 2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.236966 3 C s 130 -2.868921 5 C s
159 -2.222109 6 C s 101 2.108561 4 C s
217 1.854516 8 N s 160 -1.784261 6 C px
132 -1.689502 5 C py 43 -1.640911 2 C s
104 -1.616787 4 C pz 188 -1.545132 7 C s
Vector 52 Occ=0.000000D+00 E= 5.804178D-02
MO Center= -2.6D-01, -3.7D-01, -1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.024274 3 C s 130 -6.393304 5 C s
159 -4.224706 6 C s 102 3.872960 4 C px
132 -3.860867 5 C py 161 3.598219 6 C py
44 -3.556572 2 C px 160 -3.200963 6 C px
73 3.155207 3 C px 333 2.882531 13 H s
Vector 53 Occ=0.000000D+00 E= 6.182392D-02
MO Center= -8.9D-01, 2.1D+00, 2.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.282608 5 C s 43 2.179702 2 C s
73 -2.025574 3 C px 323 -2.031330 12 H s
343 -1.967509 14 H s 159 1.951446 6 C s
188 1.943268 7 C s 45 1.835501 2 C py
102 1.813815 4 C px 333 -1.747528 13 H s
Vector 54 Occ=0.000000D+00 E= 6.915328D-02
MO Center= 6.6D-01, 1.1D+00, -5.8D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.804454 4 C s 43 -4.730240 2 C s
44 -3.935045 2 C px 74 -3.481854 3 C py
363 3.249330 16 H s 102 -3.215352 4 C px
353 -2.899701 15 H s 73 -2.749454 3 C px
190 -2.575213 7 C py 323 -2.493710 12 H s
Vector 55 Occ=0.000000D+00 E= 7.186451D-02
MO Center= -3.2D-01, 4.5D-01, 1.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.959740 3 C s 102 1.907395 4 C px
132 -1.692134 5 C py 130 -1.667135 5 C s
75 -1.189189 3 C pz 343 -0.947426 14 H s
161 0.885293 6 C py 159 -0.830360 6 C s
133 0.817462 5 C pz 101 0.809447 4 C s
Vector 56 Occ=0.000000D+00 E= 8.097362D-02
MO Center= -9.6D-01, 1.5D+00, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.096906 3 C s 102 9.116337 4 C px
130 -8.623856 5 C s 132 -6.243808 5 C py
73 6.197162 3 C px 43 5.829235 2 C s
343 -5.249026 14 H s 159 -3.818049 6 C s
323 2.209654 12 H s 161 2.027081 6 C py
Vector 57 Occ=0.000000D+00 E= 9.256348D-02
MO Center= -8.9D-01, 2.5D+00, 4.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 5.929560 13 H s 101 -5.378490 4 C s
161 -4.637480 6 C py 73 3.899271 3 C px
217 -3.769309 8 N s 74 -3.483306 3 C py
43 3.244770 2 C s 103 -2.847786 4 C py
130 -2.254758 5 C s 343 2.258106 14 H s
Vector 58 Occ=0.000000D+00 E= 9.459441D-02
MO Center= -2.2D-01, 6.1D-01, 3.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.261728 2 C s 102 9.787995 4 C px
101 -9.486066 4 C s 72 8.636044 3 C s
73 8.590074 3 C px 130 -7.934006 5 C s
132 -4.879556 5 C py 343 -4.253713 14 H s
74 3.198147 3 C py 45 3.079914 2 C py
Vector 59 Occ=0.000000D+00 E= 9.779520D-02
MO Center= -6.5D-01, 7.3D-01, -1.8D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.696340 2 C pz 217 2.356871 8 N s
43 -2.138869 2 C s 133 -2.083786 5 C pz
162 1.792708 6 C pz 191 -1.775425 7 C pz
101 1.727074 4 C s 102 -1.711343 4 C px
72 -1.641995 3 C s 74 -1.518070 3 C py
Vector 60 Occ=0.000000D+00 E= 1.031975D-01
MO Center= 2.9D-01, 9.2D-01, -1.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.033363 4 C s 217 7.449657 8 N s
43 -6.254675 2 C s 131 6.247957 5 C px
72 6.207486 3 C s 74 -5.526302 3 C py
44 -5.162934 2 C px 159 -5.131853 6 C s
333 4.671343 13 H s 130 -4.325127 5 C s
Vector 61 Occ=0.000000D+00 E= 1.067564D-01
MO Center= -4.6D-01, 1.6D-02, 3.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.964995 3 C s 101 8.647655 4 C s
130 -7.343713 5 C s 132 -6.334900 5 C py
43 -4.970623 2 C s 45 -4.781764 2 C py
159 -4.634538 6 C s 74 -4.191465 3 C py
103 -4.077525 4 C py 333 3.962357 13 H s
Vector 62 Occ=0.000000D+00 E= 1.131831D-01
MO Center= -7.1D-02, 5.4D-01, -1.6D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.416094 3 C s 101 5.857729 4 C s
43 -4.880148 2 C s 130 -4.397861 5 C s
45 -4.363906 2 C py 133 -3.274607 5 C pz
132 -2.797731 5 C py 73 -2.452317 3 C px
103 -2.340403 4 C py 159 -2.177962 6 C s
Vector 63 Occ=0.000000D+00 E= 1.153360D-01
MO Center= -3.9D-01, 4.2D-01, 8.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.829928 2 C s 101 -3.245522 4 C s
162 3.012817 6 C pz 73 2.871756 3 C px
75 2.746324 3 C pz 102 2.471960 4 C px
104 -2.313663 4 C pz 46 -2.147976 2 C pz
130 -2.074121 5 C s 72 1.992564 3 C s
Vector 64 Occ=0.000000D+00 E= 1.208015D-01
MO Center= -1.1D+00, 6.0D-01, 1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -20.795907 4 C s 43 19.478710 2 C s
72 -15.595416 3 C s 45 12.526142 2 C py
103 9.639591 4 C py 73 9.512334 3 C px
130 8.646382 5 C s 188 8.389450 7 C s
190 -7.329068 7 C py 343 -6.892852 14 H s
Vector 65 Occ=0.000000D+00 E= 1.228659D-01
MO Center= -8.7D-01, 3.6D-01, 5.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.070961 2 C s 101 -19.899466 4 C s
73 10.582386 3 C px 74 8.835556 3 C py
45 8.073677 2 C py 103 -7.377337 4 C py
353 -6.998725 15 H s 190 -6.823916 7 C py
217 6.681271 8 N s 343 5.920385 14 H s
Vector 66 Occ=0.000000D+00 E= 1.307843D-01
MO Center= 9.0D-02, 7.1D-01, -6.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.874634 3 C s 101 17.358575 4 C s
130 -12.648412 5 C s 132 -11.523033 5 C py
43 -11.177532 2 C s 159 -8.580547 6 C s
74 -7.063141 3 C py 102 6.306133 4 C px
188 -5.742981 7 C s 246 -4.131867 9 O s
Vector 67 Occ=0.000000D+00 E= 1.426930D-01
MO Center= 2.0D-01, 7.7D-02, 1.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.916408 3 C s 102 14.880078 4 C px
130 -12.661188 5 C s 132 -11.339050 5 C py
131 -8.044853 5 C px 343 -7.253425 14 H s
353 -5.240936 15 H s 189 -5.005017 7 C px
190 -5.028280 7 C py 159 -4.808582 6 C s
Vector 68 Occ=0.000000D+00 E= 1.461258D-01
MO Center= 1.4D-01, 3.2D-01, 5.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.216337 3 C s 101 9.212575 4 C s
132 -9.185872 5 C py 130 -8.427284 5 C s
162 -7.485859 6 C pz 159 -6.156675 6 C s
246 5.772900 9 O s 275 -5.753088 10 O s
43 -5.603299 2 C s 220 5.310936 8 N pz
Vector 69 Occ=0.000000D+00 E= 1.584889D-01
MO Center= -2.2D-01, 1.8D-01, 4.4D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.580805 3 C s 130 -15.852559 5 C s
132 -12.624904 5 C py 102 11.981900 4 C px
159 -8.880928 6 C s 75 -5.578899 3 C pz
46 5.536308 2 C pz 133 -5.349562 5 C pz
73 5.270298 3 C px 191 -5.251430 7 C pz
Vector 70 Occ=0.000000D+00 E= 1.650004D-01
MO Center= -3.7D-01, 4.9D-01, -1.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 35.096858 3 C s 130 -24.550606 5 C s
102 18.806848 4 C px 132 -17.101147 5 C py
159 -13.008346 6 C s 217 9.840478 8 N s
103 -7.631583 4 C py 188 -6.928178 7 C s
101 6.847561 4 C s 161 6.300621 6 C py
Vector 71 Occ=0.000000D+00 E= 1.682056D-01
MO Center= -5.1D-01, 4.4D-01, -5.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 34.081860 3 C s 130 -25.445803 5 C s
102 18.728644 4 C px 132 -17.109404 5 C py
73 13.932664 3 C px 159 -13.631826 6 C s
44 -9.842582 2 C px 160 -9.145516 6 C px
43 8.563920 2 C s 103 -8.383517 4 C py
Vector 72 Occ=0.000000D+00 E= 1.729064D-01
MO Center= -1.8D-02, -9.9D-02, 5.2D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.251064 2 C s 72 19.767148 3 C s
73 17.730760 3 C px 130 -15.961542 5 C s
101 -15.663277 4 C s 217 -15.561651 8 N s
102 13.058196 4 C px 103 -8.899777 4 C py
161 -8.135915 6 C py 45 7.163667 2 C py
Vector 73 Occ=0.000000D+00 E= 1.794796D-01
MO Center= -7.5D-01, 7.2D-01, 5.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.147843 3 C s 101 22.210985 4 C s
130 -22.311464 5 C s 132 -16.210267 5 C py
159 -14.163394 6 C s 43 -13.234904 2 C s
188 -11.108328 7 C s 44 -10.297987 2 C px
102 9.981025 4 C px 45 -9.461002 2 C py
Vector 74 Occ=0.000000D+00 E= 1.858306D-01
MO Center= -2.0D-01, 4.1D-01, -1.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 23.567667 4 C s 43 -21.384411 2 C s
73 -17.651099 3 C px 217 -14.347947 8 N s
130 13.235953 5 C s 102 -11.510348 4 C px
161 -10.815342 6 C py 72 -10.166656 3 C s
132 8.362783 5 C py 45 -7.711902 2 C py
Vector 75 Occ=0.000000D+00 E= 1.868618D-01
MO Center= 8.7D-02, 3.4D-01, -1.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 56.267917 4 C s 43 -47.191717 2 C s
45 -24.360780 2 C py 73 -21.289905 3 C px
72 20.783950 3 C s 74 -14.537600 3 C py
102 -13.051931 4 C px 131 11.619591 5 C px
159 -11.113089 6 C s 188 -10.797851 7 C s
Vector 76 Occ=0.000000D+00 E= 1.988557D-01
MO Center= 2.0D-01, -1.2D-01, -3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.405676 2 C s 101 -12.807686 4 C s
102 10.697201 4 C px 217 -10.354957 8 N s
73 9.868108 3 C px 72 8.010066 3 C s
130 -6.602736 5 C s 74 5.948365 3 C py
161 -5.615029 6 C py 275 3.382832 10 O s
Vector 77 Occ=0.000000D+00 E= 2.062297D-01
MO Center= 2.6D-02, -6.9D-01, 2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.692960 4 C s 72 9.798852 3 C s
43 -9.708381 2 C s 130 -7.045392 5 C s
74 -6.067826 3 C py 45 -5.493294 2 C py
159 -5.332902 6 C s 189 4.772911 7 C px
188 -4.242244 7 C s 44 -4.009096 2 C px
Vector 78 Occ=0.000000D+00 E= 2.096109D-01
MO Center= 4.3D-01, 4.3D-01, 1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.396716 3 C s 130 -13.402553 5 C s
101 12.711768 4 C s 217 -12.354534 8 N s
132 -10.359030 5 C py 43 -8.013895 2 C s
103 -7.578833 4 C py 45 -6.758121 2 C py
159 -6.791409 6 C s 188 -6.098645 7 C s
Vector 79 Occ=0.000000D+00 E= 2.168880D-01
MO Center= -2.2D-02, 9.0D-01, 8.8D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 44.640871 3 C s 130 -32.796540 5 C s
102 26.839670 4 C px 43 19.930435 2 C s
132 -17.031898 5 C py 103 -15.736831 4 C py
73 15.513473 3 C px 74 13.797129 3 C py
159 -13.809478 6 C s 101 -11.280660 4 C s
Vector 80 Occ=0.000000D+00 E= 2.294610D-01
MO Center= -7.6D-01, 1.3D-01, 3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.531718 4 C s 43 -15.184304 2 C s
72 13.550678 3 C s 132 -11.053816 5 C py
189 8.512386 7 C px 73 -8.246025 3 C px
44 -6.790232 2 C px 45 -6.309341 2 C py
161 6.231627 6 C py 160 -6.100460 6 C px
Vector 81 Occ=0.000000D+00 E= 2.391797D-01
MO Center= -9.7D-01, 4.3D-01, -7.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 18.612950 4 C px 43 18.336908 2 C s
72 17.380574 3 C s 130 -15.417175 5 C s
73 15.298920 3 C px 132 -11.404411 5 C py
101 -11.275778 4 C s 343 -6.006278 14 H s
45 5.961977 2 C py 217 -4.761558 8 N s
Vector 82 Occ=0.000000D+00 E= 2.474861D-01
MO Center= -2.0D-01, -2.8D-01, -1.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 9.785484 6 C px 44 8.832935 2 C px
218 -8.780163 8 N px 246 7.713803 9 O s
189 -7.075905 7 C px 102 6.799438 4 C px
217 -6.109337 8 N s 275 -5.539643 10 O s
343 -5.306191 14 H s 333 5.040664 13 H s
Vector 83 Occ=0.000000D+00 E= 2.484859D-01
MO Center= -7.9D-01, 1.8D-01, 2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 39.750054 2 C s 72 39.708407 3 C s
102 30.651145 4 C px 101 -29.971524 4 C s
130 -29.806510 5 C s 73 28.965841 3 C px
132 -19.609088 5 C py 103 -15.963029 4 C py
74 14.298859 3 C py 190 -12.858634 7 C py
Vector 84 Occ=0.000000D+00 E= 2.543315D-01
MO Center= -2.5D-01, 7.9D-01, -5.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.937308 2 C s 101 -24.665569 4 C s
73 23.046610 3 C px 102 21.634160 4 C px
130 -17.858612 5 C s 72 16.449686 3 C s
45 10.011856 2 C py 132 -6.159528 5 C py
74 5.623222 3 C py 126 5.581169 5 C s
Vector 85 Occ=0.000000D+00 E= 2.607033D-01
MO Center= -2.6D-01, 5.0D-01, -1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 56.475916 3 C s 130 -37.210752 5 C s
132 -29.842797 5 C py 101 28.965939 4 C s
102 22.366797 4 C px 159 -21.310916 6 C s
45 -14.253932 2 C py 188 -13.886449 7 C s
43 -11.409589 2 C s 160 -10.536465 6 C px
Vector 86 Occ=0.000000D+00 E= 2.708351D-01
MO Center= 1.0D+00, 4.9D-01, -3.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 6.340591 5 C pz 162 -5.227934 6 C pz
72 4.025578 3 C s 46 -3.955138 2 C pz
101 3.753125 4 C s 191 3.634499 7 C pz
104 -3.529370 4 C pz 132 -3.483316 5 C py
44 3.098460 2 C px 217 2.957375 8 N s
Vector 87 Occ=0.000000D+00 E= 2.763745D-01
MO Center= 1.1D+00, -7.6D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.436195 2 C s 101 -23.911237 4 C s
102 18.340234 4 C px 72 17.436071 3 C s
130 -16.870560 5 C s 73 16.530100 3 C px
217 11.847253 8 N s 74 9.848010 3 C py
103 -8.582348 4 C py 159 -7.358803 6 C s
Vector 88 Occ=0.000000D+00 E= 2.861025D-01
MO Center= 3.2D-01, -6.2D-01, 4.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -14.314440 4 C s 43 13.503855 2 C s
74 11.000200 3 C py 217 -7.205323 8 N s
219 -6.618942 8 N py 102 6.096003 4 C px
162 -5.515004 6 C pz 159 5.424611 6 C s
246 5.383107 9 O s 333 -5.023987 13 H s
Vector 89 Occ=0.000000D+00 E= 2.920380D-01
MO Center= 2.3D-01, 6.3D-01, -7.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 12.563779 4 C py 343 -8.918133 14 H s
102 8.033642 4 C px 161 6.609828 6 C py
43 5.426057 2 C s 44 5.325496 2 C px
132 -5.104465 5 C py 162 5.084740 6 C pz
97 4.561086 4 C s 188 4.469168 7 C s
Vector 90 Occ=0.000000D+00 E= 2.975658D-01
MO Center= -3.7D-01, -3.3D-01, -1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.041538 3 C s 101 13.087864 4 C s
45 -12.827154 2 C py 43 -12.647501 2 C s
190 10.355950 7 C py 103 -9.765340 4 C py
130 -8.425625 5 C s 189 6.604367 7 C px
73 -6.393956 3 C px 74 6.271851 3 C py
Vector 91 Occ=0.000000D+00 E= 2.979902D-01
MO Center= -2.9D-01, 4.0D-01, 2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 25.882934 4 C s 72 22.335404 3 C s
43 -21.367188 2 C s 130 -15.482089 5 C s
45 -13.624687 2 C py 132 -13.521618 5 C py
159 -11.133532 6 C s 188 -10.252673 7 C s
44 -5.678642 2 C px 189 5.528275 7 C px
Vector 92 Occ=0.000000D+00 E= 3.063277D-01
MO Center= 5.1D-01, -5.7D-01, -3.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.758881 2 C s 101 -20.060348 4 C s
73 16.099076 3 C px 102 15.140202 4 C px
72 13.404844 3 C s 130 -10.520770 5 C s
45 9.633224 2 C py 190 -8.727325 7 C py
132 -8.164600 5 C py 103 -7.138080 4 C py
Vector 93 Occ=0.000000D+00 E= 3.145627D-01
MO Center= 3.1D-01, -3.8D-01, -1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.579972 3 C s 101 24.339522 4 C s
130 -24.135899 5 C s 132 -18.319656 5 C py
159 -16.687370 6 C s 160 -14.371956 6 C px
43 -12.868359 2 C s 74 -11.741181 3 C py
189 11.020429 7 C px 44 -10.070061 2 C px
Vector 94 Occ=0.000000D+00 E= 3.197027D-01
MO Center= -9.7D-02, -1.6D-01, 5.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.875018 2 C s 101 -10.557908 4 C s
73 10.032900 3 C px 130 -8.916138 5 C s
45 7.179563 2 C py 72 6.681248 3 C s
102 6.680759 4 C px 131 6.285065 5 C px
132 -6.276812 5 C py 14 -5.657870 1 O s
Vector 95 Occ=0.000000D+00 E= 3.267722D-01
MO Center= 6.1D-01, -6.5D-01, 1.6D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.546613 3 C s 132 -18.190303 5 C py
130 -16.500192 5 C s 102 12.436952 4 C px
159 -10.434685 6 C s 161 9.764668 6 C py
73 7.496178 3 C px 190 -6.178476 7 C py
131 5.831162 5 C px 188 -5.285463 7 C s
Vector 96 Occ=0.000000D+00 E= 3.290447D-01
MO Center= -6.4D-01, -2.6D-01, -7.7D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.710985 3 C s 73 7.794326 3 C px
130 -7.715320 5 C s 132 -7.412841 5 C py
14 -6.347493 1 O s 43 6.369779 2 C s
102 5.921017 4 C px 304 -5.443125 11 O s
44 -4.284477 2 C px 159 -3.995364 6 C s
Vector 97 Occ=0.000000D+00 E= 3.466604D-01
MO Center= 8.1D-01, -2.1D-01, -1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.468083 3 C s 102 19.154029 4 C px
130 -17.763614 5 C s 43 16.504775 2 C s
132 -13.652857 5 C py 73 10.994868 3 C px
101 -9.216114 4 C s 131 -8.527931 5 C px
304 8.337705 11 O s 189 -7.384301 7 C px
Vector 98 Occ=0.000000D+00 E= 3.471237D-01
MO Center= -2.7D-01, -7.1D-01, 4.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 44.296093 4 C s 72 36.848162 3 C s
43 -33.595346 2 C s 130 -22.245766 5 C s
45 -19.032855 2 C py 159 -17.565800 6 C s
132 -15.900503 5 C py 188 -13.008639 7 C s
160 -12.804902 6 C px 189 11.622153 7 C px
Vector 99 Occ=0.000000D+00 E= 3.527441D-01
MO Center= -8.2D-02, -5.7D-01, 2.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.234839 3 C s 130 -21.731937 5 C s
132 -17.818251 5 C py 102 14.002870 4 C px
101 13.200978 4 C s 159 -11.533105 6 C s
189 10.308726 7 C px 160 -8.997788 6 C px
44 -7.022161 2 C px 188 -6.814512 7 C s
Vector 100 Occ=0.000000D+00 E= 3.618501D-01
MO Center= 7.2D-01, -9.1D-01, -2.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.229238 3 C s 130 -16.312410 5 C s
102 13.312245 4 C px 132 -11.638910 5 C py
73 9.496553 3 C px 217 -9.297720 8 N s
159 -7.262603 6 C s 43 6.912544 2 C s
189 6.572862 7 C px 246 5.109331 9 O s
Vector 101 Occ=0.000000D+00 E= 3.840244D-01
MO Center= 9.0D-01, -1.4D-01, -7.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.359097 2 C s 101 -19.758612 4 C s
217 -17.973773 8 N s 102 15.570016 4 C px
72 15.332556 3 C s 73 15.294381 3 C px
130 -14.368305 5 C s 275 10.882988 10 O s
304 10.603258 11 O s 131 -9.284299 5 C px
Vector 102 Occ=0.000000D+00 E= 3.863783D-01
MO Center= -9.1D-01, 2.7D-02, 1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.919943 3 C s 130 -22.539103 5 C s
217 20.209053 8 N s 73 19.178345 3 C px
43 18.991172 2 C s 102 16.426379 4 C px
160 -15.177938 6 C px 44 -14.934571 2 C px
132 -14.616014 5 C py 189 13.511415 7 C px
Vector 103 Occ=0.000000D+00 E= 4.106726D-01
MO Center= -2.0D-01, 1.2D+00, 1.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.123608 3 C s 101 17.038325 4 C s
217 15.314002 8 N s 43 -12.040140 2 C s
130 -11.189401 5 C s 132 -10.054207 5 C py
275 -7.944902 10 O s 159 -7.892233 6 C s
45 -7.197290 2 C py 188 -6.440195 7 C s
Vector 104 Occ=0.000000D+00 E= 4.273563D-01
MO Center= -6.1D-02, 2.8D-01, -2.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 27.271496 8 N s 161 13.777283 6 C py
246 -11.188343 9 O s 160 -10.701198 6 C px
159 -6.529327 6 C s 275 -6.431090 10 O s
184 -6.078012 7 C s 155 -6.023224 6 C s
132 -5.755489 5 C py 130 -5.521541 5 C s
Vector 105 Occ=0.000000D+00 E= 4.332652D-01
MO Center= -8.6D-01, 1.0D+00, 1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.225680 3 C s 43 -9.370098 2 C s
101 8.866288 4 C s 130 -8.185897 5 C s
45 -7.886931 2 C py 103 -7.441108 4 C py
44 7.257875 2 C px 68 -7.272940 3 C s
73 -7.142125 3 C px 14 7.064644 1 O s
Vector 106 Occ=0.000000D+00 E= 4.403307D-01
MO Center= -3.0D-01, 1.1D+00, 8.2D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 9.104316 8 N s 246 -6.466093 9 O s
101 6.174450 4 C s 160 -6.036335 6 C px
161 5.289621 6 C py 218 4.587976 8 N px
190 -4.474296 7 C py 72 4.321680 3 C s
43 -3.838893 2 C s 184 -3.709057 7 C s
Vector 107 Occ=0.000000D+00 E= 4.456527D-01
MO Center= -3.6D-01, 8.7D-01, 1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.781987 4 C s 304 8.424418 11 O s
43 -7.563914 2 C s 72 7.509840 3 C s
74 -7.303172 3 C py 184 7.185344 7 C s
130 -7.053503 5 C s 246 6.914302 9 O s
97 -6.700506 4 C s 188 -6.414544 7 C s
Vector 108 Occ=0.000000D+00 E= 4.619450D-01
MO Center= 3.7D-01, 4.2D-01, -1.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.531149 4 C s 72 16.237378 3 C s
43 -14.122817 2 C s 132 -9.572476 5 C py
217 9.258610 8 N s 45 -8.595787 2 C py
130 -8.486606 5 C s 159 -7.034714 6 C s
73 -5.405135 3 C px 275 -5.323377 10 O s
Vector 109 Occ=0.000000D+00 E= 4.665741D-01
MO Center= 7.7D-01, -1.6D+00, -5.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 21.853109 9 O s 275 -21.504355 10 O s
218 -13.664780 8 N px 220 13.038171 8 N pz
72 12.070481 3 C s 132 -7.498346 5 C py
219 -7.062333 8 N py 162 -5.642193 6 C pz
102 5.371662 4 C px 184 -5.327113 7 C s
Vector 110 Occ=0.000000D+00 E= 4.706235D-01
MO Center= -5.4D-01, 1.4D+00, 5.9D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.798437 3 C s 160 -3.622047 6 C px
217 3.326916 8 N s 130 -3.245367 5 C s
189 3.240994 7 C px 246 -2.999953 9 O s
44 -2.822259 2 C px 218 2.616732 8 N px
162 2.525291 6 C pz 159 -2.395121 6 C s
Vector 111 Occ=0.000000D+00 E= 4.875261D-01
MO Center= -1.2D+00, 8.3D-01, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.949001 3 C s 130 -22.391451 5 C s
102 16.972316 4 C px 132 -16.219495 5 C py
73 10.958131 3 C px 159 -10.876130 6 C s
44 -6.874874 2 C px 14 -6.780923 1 O s
188 -6.271613 7 C s 101 6.126729 4 C s
Vector 112 Occ=0.000000D+00 E= 4.981048D-01
MO Center= -1.7D-01, 3.4D-01, -1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.455105 3 C s 101 14.796486 4 C s
130 -11.745203 5 C s 132 -10.268342 5 C py
43 -10.100032 2 C s 155 -9.427625 6 C s
159 -7.729891 6 C s 188 -6.283570 7 C s
45 -5.797678 2 C py 44 -5.258925 2 C px
Vector 113 Occ=0.000000D+00 E= 5.036802D-01
MO Center= -3.4D-01, 9.0D-01, 1.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.726838 3 C s 217 8.424329 8 N s
101 8.353732 4 C s 130 -6.929610 5 C s
132 -6.951531 5 C py 43 -6.480289 2 C s
159 -6.105902 6 C s 155 -5.912388 6 C s
275 -5.245348 10 O s 161 5.196367 6 C py
Vector 114 Occ=0.000000D+00 E= 5.127486D-01
MO Center= 8.4D-02, 1.3D+00, -8.2D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.774699 2 C s 101 -21.526817 4 C s
73 12.194848 3 C px 102 11.748634 4 C px
74 9.516203 3 C py 45 9.259729 2 C py
39 8.834725 2 C s 126 -8.147242 5 C s
72 7.572255 3 C s 130 -6.745894 5 C s
Vector 115 Occ=0.000000D+00 E= 5.179408D-01
MO Center= 1.3D-01, 6.6D-01, 2.0D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -22.719241 4 C s 43 21.991658 2 C s
73 10.730186 3 C px 45 9.259188 2 C py
102 8.505267 4 C px 74 8.136525 3 C py
155 6.388107 6 C s 126 -5.395040 5 C s
188 5.201265 7 C s 246 -4.255994 9 O s
Vector 116 Occ=0.000000D+00 E= 5.238426D-01
MO Center= -1.5D+00, 6.8D-01, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.479026 3 C s 130 -25.487707 5 C s
102 20.905863 4 C px 73 16.632431 3 C px
132 -16.668362 5 C py 43 15.736003 2 C s
159 -11.480194 6 C s 101 -9.774963 4 C s
103 -9.146116 4 C py 126 -7.723358 5 C s
Vector 117 Occ=0.000000D+00 E= 5.389953D-01
MO Center= -5.5D-01, 7.2D-01, 6.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.554273 3 C s 130 -24.702733 5 C s
102 17.124421 4 C px 73 15.336235 3 C px
132 -14.763692 5 C py 159 -12.338908 6 C s
43 12.131750 2 C s 103 -8.458603 4 C py
126 8.363628 5 C s 68 -7.138108 3 C s
Vector 118 Occ=0.000000D+00 E= 5.480043D-01
MO Center= -7.8D-01, 1.1D+00, 1.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 10.147075 4 C px 43 9.014875 2 C s
101 -6.454677 4 C s 132 -6.438128 5 C py
161 6.201085 6 C py 72 5.793316 3 C s
39 -5.696997 2 C s 130 -5.017317 5 C s
73 4.321591 3 C px 343 -4.333167 14 H s
Vector 119 Occ=0.000000D+00 E= 5.544089D-01
MO Center= -1.4D-01, 1.1D+00, -2.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 11.348687 4 C px 43 10.178012 2 C s
217 7.784958 8 N s 101 -7.555555 4 C s
132 -6.751679 5 C py 161 6.419617 6 C py
72 6.024317 3 C s 39 -5.646350 2 C s
130 -5.348168 5 C s 155 -5.183664 6 C s
Vector 120 Occ=0.000000D+00 E= 5.689785D-01
MO Center= -4.4D-01, 1.2D+00, 2.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.373897 8 N s 43 4.492583 2 C s
101 -3.931693 4 C s 155 -3.782801 6 C s
97 3.656234 4 C s 161 3.553718 6 C py
102 2.924049 4 C px 45 2.715568 2 C py
104 -2.596292 4 C pz 73 2.340442 3 C px
Vector 121 Occ=0.000000D+00 E= 5.816212D-01
MO Center= -2.8D-01, 4.5D-01, 2.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.840648 8 N s 68 8.290947 3 C s
39 -7.336064 2 C s 246 -5.384103 9 O s
161 5.277510 6 C py 74 3.901020 3 C py
101 -3.583598 4 C s 160 -2.672594 6 C px
185 -2.685840 7 C px 213 -2.424517 8 N s
Vector 122 Occ=0.000000D+00 E= 5.909811D-01
MO Center= -6.4D-02, 1.2D+00, 1.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.198644 4 C s 43 -15.306010 2 C s
74 -10.471149 3 C py 103 9.471656 4 C py
73 -8.207729 3 C px 97 7.451167 4 C s
132 -7.367277 5 C py 126 -7.217206 5 C s
68 -6.294770 3 C s 342 -6.169788 14 H s
Vector 123 Occ=0.000000D+00 E= 5.946863D-01
MO Center= -5.4D-01, 7.6D-01, 1.0D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.715899 2 C s 101 -11.170419 4 C s
73 9.922112 3 C px 45 7.591071 2 C py
190 -7.051178 7 C py 68 -6.946499 3 C s
184 5.535583 7 C s 189 -4.201368 7 C px
332 3.886820 13 H s 352 -3.830457 15 H s
Vector 124 Occ=0.000000D+00 E= 6.067101D-01
MO Center= -6.0D-01, 1.0D+00, 2.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.989975 2 C s 101 -22.341003 4 C s
73 13.548017 3 C px 97 12.791266 4 C s
45 11.902014 2 C py 102 10.447674 4 C px
184 8.618229 7 C s 68 -6.807910 3 C s
189 -6.767668 7 C px 39 -5.630314 2 C s
Vector 125 Occ=0.000000D+00 E= 6.175833D-01
MO Center= -4.4D-01, 1.1D+00, 4.4D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.955854 3 C s 102 13.805255 4 C px
43 12.511823 2 C s 130 -12.138703 5 C s
97 11.969371 4 C s 101 -9.300375 4 C s
74 8.911781 3 C py 132 -7.708528 5 C py
217 -6.787992 8 N s 73 6.164923 3 C px
Vector 126 Occ=0.000000D+00 E= 6.230834D-01
MO Center= -3.0D-01, 1.2D+00, -4.0D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 15.006481 5 C s 39 12.963643 2 C s
217 10.696750 8 N s 155 -10.165098 6 C s
72 8.435946 3 C s 43 8.212379 2 C s
68 -7.412164 3 C s 102 6.905847 4 C px
101 -6.620097 4 C s 130 -6.255076 5 C s
Vector 127 Occ=0.000000D+00 E= 6.265770D-01
MO Center= -8.0D-01, 5.6D-01, 8.7D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.823912 5 C s 72 5.499436 3 C s
275 -4.956502 10 O s 39 4.540140 2 C s
155 -3.856658 6 C s 246 3.803986 9 O s
218 -3.722967 8 N px 68 -3.630824 3 C s
220 3.400282 8 N pz 103 -3.238825 4 C py
Vector 128 Occ=0.000000D+00 E= 6.421313D-01
MO Center= -6.0D-01, 3.1D-01, -1.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.702763 6 C s 68 -6.215802 3 C s
184 4.536783 7 C s 213 -4.533914 8 N s
128 4.398934 5 C py 97 -3.979562 4 C s
39 -3.673172 2 C s 217 -3.359102 8 N s
41 3.241283 2 C py 185 -2.886567 7 C px
Vector 129 Occ=0.000000D+00 E= 6.422654D-01
MO Center= -3.2D-01, 7.0D-01, 1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.355375 2 C s 101 -10.141451 4 C s
39 9.318593 2 C s 45 8.522960 2 C py
103 7.017018 4 C py 126 6.830977 5 C s
190 -6.827400 7 C py 102 6.400446 4 C px
72 -5.941900 3 C s 161 5.909920 6 C py
Vector 130 Occ=0.000000D+00 E= 6.681382D-01
MO Center= -5.6D-01, 1.1D-01, 1.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -7.818410 8 N s 155 7.145191 6 C s
72 -6.326732 3 C s 39 -5.355305 2 C s
132 4.516596 5 C py 130 4.399322 5 C s
161 -4.164551 6 C py 102 -4.074273 4 C px
275 4.055158 10 O s 97 -3.142899 4 C s
Vector 131 Occ=0.000000D+00 E= 6.860870D-01
MO Center= 1.1D+00, 3.3D-01, -1.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.165754 5 C s 101 7.582624 4 C s
97 -7.228456 4 C s 43 -6.082638 2 C s
213 5.259540 8 N s 184 -4.558751 7 C s
68 4.194762 3 C s 74 -3.524438 3 C py
217 -3.492062 8 N s 161 -3.083372 6 C py
Vector 132 Occ=0.000000D+00 E= 6.899345D-01
MO Center= 3.7D-01, 4.3D-01, 1.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.625471 3 C s 126 -12.325304 5 C s
43 11.308953 2 C s 68 -10.960559 3 C s
97 10.227903 4 C s 130 -9.401970 5 C s
102 8.752028 4 C px 101 -8.233919 4 C s
132 -7.795314 5 C py 73 7.628124 3 C px
Vector 133 Occ=0.000000D+00 E= 7.045013D-01
MO Center= -3.4D-01, 5.9D-01, 2.4D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -9.672608 7 C s 39 9.464555 2 C s
72 -8.717059 3 C s 101 -7.938322 4 C s
155 7.713909 6 C s 130 7.080415 5 C s
43 5.645007 2 C s 213 -5.455462 8 N s
132 5.403904 5 C py 97 4.934555 4 C s
Vector 134 Occ=0.000000D+00 E= 7.170989D-01
MO Center= -3.9D-01, -3.7D-01, -1.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.388299 6 C s 184 -11.053177 7 C s
39 8.946967 2 C s 213 6.550932 8 N s
101 6.240252 4 C s 217 -4.799463 8 N s
43 -4.527678 2 C s 73 -3.979712 3 C px
185 -3.901740 7 C px 68 -3.754642 3 C s
Vector 135 Occ=0.000000D+00 E= 7.330285D-01
MO Center= -5.7D-01, 5.9D-01, -7.8D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.081319 4 C s 43 -2.521526 2 C s
73 -1.668584 3 C px 246 1.397561 9 O s
39 1.362141 2 C s 187 1.361906 7 C pz
45 -1.349286 2 C py 158 -1.304668 6 C pz
275 -1.304997 10 O s 220 1.211943 8 N pz
Vector 136 Occ=0.000000D+00 E= 7.446625D-01
MO Center= -1.1D+00, 8.6D-01, 3.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.487610 4 C s 184 -7.385927 7 C s
43 -6.779890 2 C s 155 6.100010 6 C s
39 5.301517 2 C s 73 -3.543792 3 C px
45 -3.305566 2 C py 102 -3.108514 4 C px
74 -2.824421 3 C py 185 -2.831472 7 C px
Vector 137 Occ=0.000000D+00 E= 7.644785D-01
MO Center= 1.6D-02, 1.9D-01, 4.6D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.210217 7 C s 39 -6.423427 2 C s
213 5.247241 8 N s 155 -4.338939 6 C s
156 3.120316 6 C px 101 -3.043742 4 C s
43 3.024177 2 C s 128 2.712530 5 C py
74 2.592885 3 C py 14 2.531939 1 O s
Vector 138 Occ=0.000000D+00 E= 7.767025D-01
MO Center= -6.8D-01, 1.4D+00, 1.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.436292 2 C py 128 -9.011937 5 C py
69 8.470449 3 C px 184 7.402428 7 C s
98 7.080138 4 C px 68 -6.383605 3 C s
185 -6.375386 7 C px 70 6.088532 3 C py
99 -5.934281 4 C py 43 -5.887580 2 C s
Vector 139 Occ=0.000000D+00 E= 7.883905D-01
MO Center= 1.2D-01, 5.4D-01, -4.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.826330 7 C s 41 6.903662 2 C py
72 -5.839738 3 C s 157 -5.734582 6 C py
126 5.660294 5 C s 155 -4.840734 6 C s
132 4.255732 5 C py 39 -3.814600 2 C s
69 3.796394 3 C px 102 -3.687056 4 C px
Vector 140 Occ=0.000000D+00 E= 8.029262D-01
MO Center= 2.6D-01, 2.8D-01, 2.1D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.974781 3 C s 130 -9.200353 5 C s
68 -7.087511 3 C s 102 6.911374 4 C px
132 -6.726711 5 C py 155 5.381043 6 C s
101 4.912452 4 C s 159 -4.639997 6 C s
217 -4.255738 8 N s 14 3.886370 1 O s
Vector 141 Occ=0.000000D+00 E= 8.080652D-01
MO Center= -2.2D-01, -1.5D-01, -9.3D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 8.072231 8 N s 126 -7.078965 5 C s
72 -6.389193 3 C s 184 -5.274144 7 C s
41 -4.902168 2 C py 157 4.815244 6 C py
130 4.620738 5 C s 68 4.277662 3 C s
39 3.969247 2 C s 102 -3.855402 4 C px
Vector 142 Occ=0.000000D+00 E= 8.237498D-01
MO Center= 5.5D-01, -7.0D-01, -2.9D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.390237 3 C s 102 7.114690 4 C px
132 -7.124898 5 C py 126 -6.515592 5 C s
217 -6.469063 8 N s 157 5.665728 6 C py
130 -4.719479 5 C s 213 4.713996 8 N s
155 4.659334 6 C s 128 4.524927 5 C py
Vector 143 Occ=0.000000D+00 E= 8.528391D-01
MO Center= -5.3D-02, 2.4D-01, -9.3D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.846565 7 C s 156 11.714633 6 C px
128 8.779274 5 C py 72 -7.673962 3 C s
97 -7.535214 4 C s 185 6.457503 7 C px
213 -5.944279 8 N s 132 5.062368 5 C py
101 -4.743119 4 C s 40 -4.619131 2 C px
Vector 144 Occ=0.000000D+00 E= 8.709800D-01
MO Center= -1.3D-01, 4.7D-01, -3.6D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.325976 3 C s 130 -11.038808 5 C s
132 -8.544956 5 C py 102 6.202232 4 C px
159 -6.153633 6 C s 157 -4.768155 6 C py
127 -4.650716 5 C px 73 4.586304 3 C px
160 -4.571303 6 C px 126 4.350671 5 C s
Vector 145 Occ=0.000000D+00 E= 8.768360D-01
MO Center= 1.4D-02, -5.0D-01, 1.8D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.219632 8 N s 275 -5.759554 10 O s
189 -5.652461 7 C px 184 -5.536890 7 C s
73 -4.731190 3 C px 43 -4.530083 2 C s
44 4.253238 2 C px 155 3.966149 6 C s
101 3.911707 4 C s 160 3.873728 6 C px
Vector 146 Occ=0.000000D+00 E= 9.049603D-01
MO Center= -1.4D-01, 3.5D-01, 1.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.429653 7 C s 43 8.067825 2 C s
156 7.590601 6 C px 97 -7.186013 4 C s
304 7.124748 11 O s 101 -6.538740 4 C s
102 6.417458 4 C px 73 6.382287 3 C px
130 -6.259433 5 C s 127 -5.804578 5 C px
Vector 147 Occ=0.000000D+00 E= 9.135574D-01
MO Center= -2.0D-01, 5.3D-01, 2.5D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.093595 3 C s 101 15.413784 4 C s
130 -12.059126 5 C s 43 -11.525631 2 C s
132 -8.812808 5 C py 159 -8.157604 6 C s
40 7.871232 2 C px 14 7.328145 1 O s
45 -6.925873 2 C py 188 -6.351875 7 C s
Vector 148 Occ=0.000000D+00 E= 9.283440D-01
MO Center= 1.2D-01, -2.0D-02, 1.2D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.854631 3 C s 155 -7.049365 6 C s
128 -6.024667 5 C py 130 -5.622440 5 C s
97 5.492592 4 C s 132 -5.095468 5 C py
68 -5.019012 3 C s 102 4.355978 4 C px
41 3.370023 2 C py 214 -3.283166 8 N px
Vector 149 Occ=0.000000D+00 E= 9.397960D-01
MO Center= -7.9D-01, 7.5D-01, 8.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.017168 2 C s 101 -9.774553 4 C s
45 5.650853 2 C py 73 5.450153 3 C px
184 5.023266 7 C s 213 4.896074 8 N s
14 -4.348217 1 O s 40 -3.855697 2 C px
157 3.462951 6 C py 102 3.207678 4 C px
Vector 150 Occ=0.000000D+00 E= 9.688428D-01
MO Center= -1.2D-01, 6.5D-01, 1.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 5.877763 6 C py 213 5.458632 8 N s
68 4.885201 3 C s 43 4.231110 2 C s
101 -4.246844 4 C s 97 -4.061101 4 C s
304 -3.272645 11 O s 70 -3.238591 3 C py
128 2.976190 5 C py 14 -2.667412 1 O s
Vector 151 Occ=0.000000D+00 E= 9.978824D-01
MO Center= -1.5D-01, 8.0D-02, -7.5D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.625282 3 C s 126 7.331550 5 C s
130 -6.403100 5 C s 157 -6.085342 6 C py
97 -5.598618 4 C s 68 5.476930 3 C s
155 -5.471034 6 C s 101 4.823204 4 C s
132 -4.307133 5 C py 39 -3.796197 2 C s
Vector 152 Occ=0.000000D+00 E= 1.015872D+00
MO Center= 8.4D-01, 1.6D-02, -3.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.962679 6 C s 157 6.931944 6 C py
128 6.603440 5 C py 304 -5.407639 11 O s
101 5.303342 4 C s 126 -5.174442 5 C s
131 4.959840 5 C px 97 -4.795814 4 C s
43 -4.119226 2 C s 214 -3.944130 8 N px
Vector 153 Occ=0.000000D+00 E= 1.020796D+00
MO Center= -3.6D-01, -4.5D-01, 8.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.591850 3 C s 156 -6.526034 6 C px
155 -6.026323 6 C s 126 5.958436 5 C s
128 -5.687480 5 C py 130 -4.855109 5 C s
275 4.725899 10 O s 157 -4.592378 6 C py
213 -4.401304 8 N s 185 -3.843097 7 C px
Vector 154 Occ=0.000000D+00 E= 1.021640D+00
MO Center= 3.0D-01, 6.5D-02, -1.0D-03, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.977466 6 C s 39 10.709399 2 C s
68 -10.564965 3 C s 72 -8.601773 3 C s
97 8.498788 4 C s 130 7.051339 5 C s
102 -5.505824 4 C px 132 5.520029 5 C py
70 4.930403 3 C py 184 -4.952738 7 C s
Vector 155 Occ=0.000000D+00 E= 1.024537D+00
MO Center= -1.5D+00, 1.9D-01, 9.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.566586 3 C s 97 -10.491333 4 C s
68 9.008973 3 C s 130 -8.366964 5 C s
14 -7.037330 1 O s 44 -6.373334 2 C px
132 -5.550535 5 C py 102 5.514713 4 C px
73 4.200751 3 C px 103 -3.854548 4 C py
Vector 156 Occ=0.000000D+00 E= 1.039405D+00
MO Center= 5.4D-01, 7.1D-02, -1.1D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.353123 3 C s 101 15.101169 4 C s
130 -13.209069 5 C s 132 -10.446790 5 C py
184 -10.174592 7 C s 126 9.414100 5 C s
159 -9.282933 6 C s 43 -9.231884 2 C s
45 -7.252345 2 C py 188 -6.359896 7 C s
Vector 157 Occ=0.000000D+00 E= 1.049256D+00
MO Center= 4.3D-01, 1.3D-01, -1.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -24.649178 5 C s 97 23.156842 4 C s
68 -20.605254 3 C s 39 16.823510 2 C s
155 15.704854 6 C s 184 -10.729890 7 C s
99 -9.689390 4 C py 127 9.136268 5 C px
43 8.878663 2 C s 101 -8.314995 4 C s
Vector 158 Occ=0.000000D+00 E= 1.054350D+00
MO Center= 6.4D-01, -7.1D-02, -9.1D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.350508 3 C s 130 -11.361175 5 C s
132 -9.769771 5 C py 102 8.114744 4 C px
159 -7.078301 6 C s 68 -6.553553 3 C s
126 -6.403154 5 C s 217 6.356501 8 N s
213 5.829419 8 N s 246 -4.811953 9 O s
Vector 159 Occ=0.000000D+00 E= 1.060259D+00
MO Center= 1.2D-01, -5.4D-01, -2.9D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.131692 2 C s 155 13.918265 6 C s
68 -11.971309 3 C s 184 -11.639538 7 C s
97 10.761157 4 C s 126 -10.423871 5 C s
72 6.570365 3 C s 186 -5.660636 7 C py
40 5.467137 2 C px 70 5.433484 3 C py
Vector 160 Occ=0.000000D+00 E= 1.069868D+00
MO Center= -1.4D+00, 2.2D-02, 3.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.712402 3 C s 155 7.259955 6 C s
130 -6.956249 5 C s 132 -6.126557 5 C py
126 -5.255505 5 C s 101 4.907847 4 C s
159 -4.655001 6 C s 102 3.642901 4 C px
217 2.917605 8 N s 157 2.665441 6 C py
Vector 161 Occ=0.000000D+00 E= 1.072071D+00
MO Center= -1.1D-01, 1.1D-02, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.951779 4 C s 39 9.896035 2 C s
68 -9.090384 3 C s 126 -8.054699 5 C s
184 -7.900099 7 C s 101 6.447805 4 C s
72 4.436945 3 C s 99 -4.367054 4 C py
45 -4.218011 2 C py 43 -4.037867 2 C s
Vector 162 Occ=0.000000D+00 E= 1.080916D+00
MO Center= -1.7D-01, -3.0D-01, 2.8D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 20.747584 5 C s 155 -20.328433 6 C s
184 17.897654 7 C s 39 -14.316840 2 C s
68 10.468834 3 C s 157 -10.248437 6 C py
186 8.169992 7 C py 127 -5.592235 5 C px
97 -5.187272 4 C s 40 -5.025659 2 C px
Vector 163 Occ=0.000000D+00 E= 1.092270D+00
MO Center= -8.4D-01, 2.8D-01, 2.1D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.751156 3 C s 39 -7.812671 2 C s
97 -7.754511 4 C s 130 -7.471332 5 C s
132 -5.763999 5 C py 126 4.911677 5 C s
101 4.793009 4 C s 159 -4.309389 6 C s
185 -4.242540 7 C px 102 3.831027 4 C px
Vector 164 Occ=0.000000D+00 E= 1.098621D+00
MO Center= 1.1D+00, -7.8D-01, -9.9D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.150477 10 O s 72 -6.668780 3 C s
246 -5.094609 9 O s 217 -4.586275 8 N s
132 4.313574 5 C py 220 -4.253617 8 N pz
130 4.069385 5 C s 219 3.854967 8 N py
214 3.730784 8 N px 39 3.565970 2 C s
Vector 165 Occ=0.000000D+00 E= 1.108501D+00
MO Center= -6.0D-01, 4.9D-01, 2.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 19.397026 7 C s 72 11.395122 3 C s
217 -10.987645 8 N s 101 10.682019 4 C s
97 -9.441577 4 C s 186 8.309799 7 C py
43 -7.557378 2 C s 126 7.581927 5 C s
130 -7.592362 5 C s 157 -7.556294 6 C py
Vector 166 Occ=0.000000D+00 E= 1.114756D+00
MO Center= 1.1D-01, 1.7D-01, 1.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.227892 5 C s 43 7.754376 2 C s
101 -7.686322 4 C s 155 -5.775096 6 C s
39 -4.738556 2 C s 73 4.748586 3 C px
157 -4.170075 6 C py 45 3.650224 2 C py
68 3.103180 3 C s 128 -2.876998 5 C py
Vector 167 Occ=0.000000D+00 E= 1.127921D+00
MO Center= -1.3D-01, -2.4D-02, -2.2D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 17.303839 7 C s 68 14.230869 3 C s
155 -9.892436 6 C s 39 -9.377860 2 C s
97 -8.999360 4 C s 101 -8.249586 4 C s
43 7.699202 2 C s 156 6.986605 6 C px
127 -6.589438 5 C px 217 -6.307112 8 N s
Vector 168 Occ=0.000000D+00 E= 1.132273D+00
MO Center= 5.6D-01, 4.2D-01, -2.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -11.164289 4 C s 43 10.921210 2 C s
97 -10.028208 4 C s 68 8.722093 3 C s
217 -8.241658 8 N s 73 6.300700 3 C px
128 5.153012 5 C py 99 5.013368 4 C py
102 4.948168 4 C px 45 4.771688 2 C py
Vector 169 Occ=0.000000D+00 E= 1.149714D+00
MO Center= -3.2D-01, 9.9D-02, -3.1D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.541722 4 C s 184 -8.440276 7 C s
39 -7.364086 2 C s 101 -6.011691 4 C s
43 5.844086 2 C s 155 5.503357 6 C s
69 -5.271126 3 C px 185 -4.922085 7 C px
10 4.271944 1 O s 275 3.954790 10 O s
Vector 170 Occ=0.000000D+00 E= 1.157379D+00
MO Center= 2.0D-01, -2.0D-01, -1.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 18.917294 7 C s 97 -16.293453 4 C s
126 15.346408 5 C s 39 -14.243241 2 C s
155 -14.129997 6 C s 217 11.652066 8 N s
68 10.391261 3 C s 72 10.257268 3 C s
40 -10.128370 2 C px 246 -9.639726 9 O s
Vector 171 Occ=0.000000D+00 E= 1.163317D+00
MO Center= -4.3D-01, 2.7D-01, 2.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.912136 3 C s 97 -10.747195 4 C s
184 10.736307 7 C s 101 7.031033 4 C s
155 -6.367134 6 C s 43 -5.869754 2 C s
40 -5.640951 2 C px 70 -4.391558 3 C py
156 4.022383 6 C px 44 -3.616327 2 C px
Vector 172 Occ=0.000000D+00 E= 1.183029D+00
MO Center= -5.3D-01, 5.8D-01, 4.3D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 9.422507 2 C px 10 8.190280 1 O s
72 -7.935187 3 C s 101 -7.025910 4 C s
126 -6.706431 5 C s 300 5.796389 11 O s
127 -5.666477 5 C px 68 -5.476147 3 C s
70 5.172693 3 C py 155 -5.077367 6 C s
Vector 173 Occ=0.000000D+00 E= 1.189961D+00
MO Center= -2.2D-01, 1.1D+00, 1.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 20.420596 3 C s 155 -11.658478 6 C s
97 -9.555293 4 C s 184 9.452608 7 C s
98 6.617771 4 C px 39 -6.484568 2 C s
40 -5.743935 2 C px 70 -5.468659 3 C py
69 5.289599 3 C px 157 -4.878745 6 C py
Vector 174 Occ=0.000000D+00 E= 1.202782D+00
MO Center= 4.9D-01, -5.4D-01, -2.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.337517 5 C s 68 9.475734 3 C s
97 -9.038405 4 C s 275 -7.860022 10 O s
39 -6.424121 2 C s 217 6.371670 8 N s
127 -6.047201 5 C px 155 -5.242009 6 C s
99 5.213917 4 C py 219 -4.153694 8 N py
Vector 175 Occ=0.000000D+00 E= 1.208881D+00
MO Center= 1.2D-02, -2.2D-01, 9.2D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -11.645100 10 O s 72 11.360994 3 C s
126 -10.934992 5 C s 217 7.783911 8 N s
130 -7.447023 5 C s 101 7.045569 4 C s
132 -6.821943 5 C py 159 -5.904569 6 C s
246 5.924523 9 O s 68 -5.000775 3 C s
Vector 176 Occ=0.000000D+00 E= 1.220618D+00
MO Center= 5.5D-01, 1.4D-01, -1.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.640383 2 C s 217 -10.674779 8 N s
101 7.296897 4 C s 275 6.142885 10 O s
43 -5.908318 2 C s 184 -5.743438 7 C s
213 5.317008 8 N s 242 -4.770099 9 O s
271 -4.698651 10 O s 73 -4.051887 3 C px
Vector 177 Occ=0.000000D+00 E= 1.230489D+00
MO Center= 6.1D-01, -8.6D-01, -2.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 17.054004 9 O s 126 14.581107 5 C s
217 -13.418637 8 N s 39 -11.092388 2 C s
218 -8.868802 8 N px 184 8.025030 7 C s
242 -7.422359 9 O s 155 -7.327518 6 C s
220 6.697471 8 N pz 275 -6.585750 10 O s
Vector 178 Occ=0.000000D+00 E= 1.240896D+00
MO Center= -2.6D-01, 5.6D-02, 2.7D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 14.817834 7 C s 39 -10.721780 2 C s
155 -8.912977 6 C s 40 -7.977174 2 C px
217 -6.556231 8 N s 68 6.358844 3 C s
126 6.322729 5 C s 10 -6.074362 1 O s
72 -5.789956 3 C s 102 -5.232136 4 C px
Vector 179 Occ=0.000000D+00 E= 1.262012D+00
MO Center= 1.8D-01, -6.6D-01, -1.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.632100 10 O s 72 -10.119251 3 C s
39 8.705193 2 C s 271 -8.527966 10 O s
132 7.224348 5 C py 246 -6.907687 9 O s
242 6.804801 9 O s 217 -6.629838 8 N s
130 6.205416 5 C s 68 -6.141344 3 C s
Vector 180 Occ=0.000000D+00 E= 1.270697D+00
MO Center= -3.4D-01, 1.0D+00, 8.0D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 22.291135 3 C s 155 -19.842692 6 C s
97 -16.958695 4 C s 184 15.115800 7 C s
43 -14.766527 2 C s 39 -14.402539 2 C s
98 12.786966 4 C px 127 -12.445305 5 C px
72 -12.308767 3 C s 101 12.165638 4 C s
Vector 181 Occ=0.000000D+00 E= 1.282274D+00
MO Center= 4.7D-01, -3.8D-01, 5.4D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 18.040150 2 C s 184 -11.590291 7 C s
97 11.291620 4 C s 275 -8.473689 10 O s
68 -8.169912 3 C s 271 7.860323 10 O s
99 -7.699756 4 C py 127 7.474870 5 C px
128 -7.094686 5 C py 186 -6.688378 7 C py
Vector 182 Occ=0.000000D+00 E= 1.294473D+00
MO Center= -3.2D-01, 1.7D-01, 4.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.958148 4 C s 155 -9.493191 6 C s
69 -8.039638 3 C px 41 -5.806794 2 C py
101 -5.115266 4 C s 39 -4.873804 2 C s
43 4.827183 2 C s 98 -4.636468 4 C px
74 4.519491 3 C py 217 4.497393 8 N s
Vector 183 Occ=0.000000D+00 E= 1.300481D+00
MO Center= -5.7D-01, 2.6D-01, 5.9D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 17.280508 6 C s 126 -9.101812 5 C s
68 -8.951160 3 C s 72 -8.946515 3 C s
217 -8.724854 8 N s 184 7.820837 7 C s
41 7.589080 2 C py 97 7.362345 4 C s
127 6.962555 5 C px 130 5.872862 5 C s
Vector 184 Occ=0.000000D+00 E= 1.317965D+00
MO Center= -6.2D-01, 3.4D-01, 1.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.651917 3 C s 39 -14.273914 2 C s
97 -12.046262 4 C s 126 10.137749 5 C s
70 -5.740575 3 C py 99 5.581906 4 C py
40 -5.528679 2 C px 127 -5.359447 5 C px
10 -4.798849 1 O s 98 4.149572 4 C px
Vector 185 Occ=0.000000D+00 E= 1.329321D+00
MO Center= -7.9D-02, 3.4D-01, 5.1D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.260080 6 C s 184 -12.807245 7 C s
68 11.753233 3 C s 97 -9.822912 4 C s
156 -6.332186 6 C px 185 -4.523544 7 C px
98 4.239967 4 C px 217 -4.200677 8 N s
72 -4.083820 3 C s 151 -3.685967 6 C s
Vector 186 Occ=0.000000D+00 E= 1.348933D+00
MO Center= -5.3D-01, 9.4D-01, 1.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.054374 6 C s 97 -5.744635 4 C s
128 4.240219 5 C py 126 -3.944536 5 C s
186 -3.894880 7 C py 41 -3.649388 2 C py
72 -3.646471 3 C s 190 -3.153759 7 C py
98 -3.079288 4 C px 69 -2.953566 3 C px
Vector 187 Occ=0.000000D+00 E= 1.354353D+00
MO Center= 1.3D-01, 1.1D+00, -1.3D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 22.869512 7 C s 155 -14.637144 6 C s
39 -9.640138 2 C s 156 9.683464 6 C px
127 -9.450763 5 C px 97 -7.958045 4 C s
157 -7.372930 6 C py 185 7.063213 7 C px
40 -6.980198 2 C px 300 6.654578 11 O s
Vector 188 Occ=0.000000D+00 E= 1.366930D+00
MO Center= -4.6D-01, 1.5D+00, 8.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.244759 5 C s 68 -8.477694 3 C s
155 -8.486671 6 C s 98 -5.914569 4 C px
69 -5.544917 3 C px 99 5.558955 4 C py
41 -5.223419 2 C py 74 -5.100438 3 C py
97 -4.032058 4 C s 128 3.902052 5 C py
Vector 189 Occ=0.000000D+00 E= 1.380614D+00
MO Center= -8.1D-01, 8.6D-01, 1.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 14.342342 6 C px 128 13.031845 5 C py
185 9.391888 7 C px 39 -8.051852 2 C s
184 7.758185 7 C s 98 -6.106061 4 C px
41 -6.049275 2 C py 99 6.036637 4 C py
70 -5.947065 3 C py 157 5.762719 6 C py
Vector 190 Occ=0.000000D+00 E= 1.400513D+00
MO Center= 1.4D-03, 2.9D-01, 7.1D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 23.123130 5 C s 97 -11.848496 4 C s
155 -11.860942 6 C s 39 11.077094 2 C s
127 -9.552202 5 C px 72 7.394560 3 C s
300 7.016177 11 O s 101 6.287848 4 C s
157 -6.188189 6 C py 184 -5.211358 7 C s
Vector 191 Occ=0.000000D+00 E= 1.402749D+00
MO Center= 2.9D-01, 8.3D-01, -1.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.545178 4 C s 72 -9.084003 3 C s
127 8.782058 5 C px 155 7.917410 6 C s
126 -7.487160 5 C s 130 7.418080 5 C s
300 -6.932905 11 O s 43 -6.165039 2 C s
102 -5.738529 4 C px 68 -5.450533 3 C s
Vector 192 Occ=0.000000D+00 E= 1.410565D+00
MO Center= -2.7D-01, 6.0D-01, 4.4D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.825216 2 C s 184 -10.703081 7 C s
43 -8.417325 2 C s 97 -8.298764 4 C s
101 7.247411 4 C s 102 -7.083843 4 C px
126 6.687785 5 C s 130 6.446270 5 C s
73 -6.286625 3 C px 72 -5.804581 3 C s
Vector 193 Occ=0.000000D+00 E= 1.420682D+00
MO Center= -1.1D+00, 4.0D-01, 1.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 18.539625 3 C s 41 -11.561839 2 C py
185 10.540118 7 C px 157 8.154866 6 C py
39 -7.536282 2 C s 70 -7.481393 3 C py
128 7.384657 5 C py 156 7.413614 6 C px
97 -7.241118 4 C s 10 -6.720197 1 O s
Vector 194 Occ=0.000000D+00 E= 1.445415D+00
MO Center= -2.3D-01, 6.8D-01, 8.6D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 22.984543 2 C s 184 -21.278036 7 C s
97 20.888713 4 C s 68 -19.946513 3 C s
155 19.687193 6 C s 126 -19.216473 5 C s
72 12.084432 3 C s 43 10.014200 2 C s
102 9.103842 4 C px 130 -8.940259 5 C s
Vector 195 Occ=0.000000D+00 E= 1.461069D+00
MO Center= 6.3D-02, -2.7D-01, 3.0D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 21.637655 6 C s 39 17.999684 2 C s
184 -15.394063 7 C s 126 -13.328021 5 C s
97 13.120354 4 C s 68 -12.288544 3 C s
186 -7.403908 7 C py 127 6.244275 5 C px
40 6.101193 2 C px 69 -5.604331 3 C px
Vector 196 Occ=0.000000D+00 E= 1.467474D+00
MO Center= -2.8D-01, 5.3D-01, 5.9D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 28.911646 7 C s 155 -22.576074 6 C s
126 20.125851 5 C s 68 17.074281 3 C s
97 -16.727837 4 C s 43 16.114611 2 C s
101 -14.810957 4 C s 39 -14.663977 2 C s
102 11.678707 4 C px 156 11.351767 6 C px
Vector 197 Occ=0.000000D+00 E= 1.486362D+00
MO Center= 4.8D-01, 1.2D+00, -1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 24.256492 4 C s 68 -18.559140 3 C s
39 16.214901 2 C s 126 -15.301974 5 C s
155 14.116597 6 C s 184 -13.680732 7 C s
156 -7.159843 6 C px 127 6.021834 5 C px
185 -5.459090 7 C px 40 4.872176 2 C px
Vector 198 Occ=0.000000D+00 E= 1.516056D+00
MO Center= -1.6D-01, 5.3D-01, 4.8D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.329318 5 C s 157 -7.491720 6 C py
213 -5.482222 8 N s 73 -5.057629 3 C px
127 -4.771953 5 C px 130 4.395653 5 C s
72 -4.141077 3 C s 41 3.521992 2 C py
186 3.444059 7 C py 43 -3.411218 2 C s
Vector 199 Occ=0.000000D+00 E= 1.543224D+00
MO Center= 8.9D-02, -9.1D-01, -8.6D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.869908 3 C s 97 -7.660154 4 C s
43 -6.321044 2 C s 185 5.894607 7 C px
155 -5.200554 6 C s 41 -5.117739 2 C py
126 4.640735 5 C s 101 4.346694 4 C s
39 -4.182963 2 C s 73 -4.153298 3 C px
Vector 200 Occ=0.000000D+00 E= 1.564886D+00
MO Center= 1.9D-01, -5.8D-01, -5.6D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -12.823935 8 N s 126 12.533207 5 C s
155 -11.509684 6 C s 157 -10.896826 6 C py
97 -9.068861 4 C s 127 -8.911519 5 C px
184 8.168484 7 C s 156 6.515610 6 C px
186 5.277928 7 C py 101 5.166329 4 C s
Vector 201 Occ=0.000000D+00 E= 1.610632D+00
MO Center= -3.1D-01, -1.3D-01, 6.3D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -5.202243 4 C s 184 5.169349 7 C s
43 5.022215 2 C s 97 -3.962200 4 C s
73 3.813321 3 C px 213 -3.762644 8 N s
156 3.215980 6 C px 45 2.544118 2 C py
351 -2.516658 15 H s 41 -2.454011 2 C py
Vector 202 Occ=0.000000D+00 E= 1.641688D+00
MO Center= 1.2D-01, 3.3D-02, 1.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.784434 3 C s 102 4.164294 4 C px
97 4.093562 4 C s 43 3.748178 2 C s
132 -3.596106 5 C py 130 -3.567239 5 C s
68 -3.305152 3 C s 73 3.198286 3 C px
184 2.614779 7 C s 155 -2.585660 6 C s
Vector 203 Occ=0.000000D+00 E= 1.651938D+00
MO Center= 4.5D-02, -6.8D-01, -3.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -6.506727 7 C s 97 6.200425 4 C s
126 -5.921158 5 C s 157 5.446762 6 C py
68 -4.631091 3 C s 39 4.358713 2 C s
213 3.781288 8 N s 127 3.753625 5 C px
69 -3.516966 3 C px 98 -3.235724 4 C px
Vector 204 Occ=0.000000D+00 E= 1.700497D+00
MO Center= 1.1D+00, -3.6D-01, -2.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.551664 6 C s 215 -5.304419 8 N py
213 -4.620873 8 N s 68 -4.449247 3 C s
157 -4.224839 6 C py 97 3.587459 4 C s
39 3.410219 2 C s 214 3.095759 8 N px
40 2.350005 2 C px 184 -2.271902 7 C s
Vector 205 Occ=0.000000D+00 E= 1.731098D+00
MO Center= 7.8D-01, -1.4D+00, -1.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.881325 7 C s 156 5.615931 6 C px
214 -4.293914 8 N px 155 -4.211978 6 C s
39 -3.756241 2 C s 242 3.514055 9 O s
271 -3.399916 10 O s 216 3.017169 8 N pz
185 2.703927 7 C px 215 -2.250763 8 N py
Vector 206 Occ=0.000000D+00 E= 1.753127D+00
MO Center= -9.4D-01, 1.8D-01, 5.7D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 5.545613 6 C py 215 4.557738 8 N py
184 -4.076482 7 C s 213 3.954319 8 N s
156 -3.472092 6 C px 72 3.016218 3 C s
126 -2.748043 5 C s 127 2.487670 5 C px
101 2.095728 4 C s 132 -2.037171 5 C py
Vector 207 Occ=0.000000D+00 E= 1.756938D+00
MO Center= -2.7D-01, 2.6D-01, 1.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.349779 5 C s 157 -4.732094 6 C py
97 -4.408925 4 C s 213 -4.091936 8 N s
72 -3.704855 3 C s 127 -3.694147 5 C px
155 -3.382019 6 C s 214 2.502960 8 N px
132 2.282574 5 C py 101 -2.201538 4 C s
Vector 208 Occ=0.000000D+00 E= 1.795928D+00
MO Center= 7.9D-01, -1.0D+00, -1.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 15.380323 8 N s 217 -9.528573 8 N s
157 4.229763 6 C py 209 -3.324262 8 N s
185 2.950744 7 C px 215 2.933675 8 N py
72 2.827889 3 C s 102 2.778822 4 C px
126 -2.739951 5 C s 151 -2.753597 6 C s
Vector 209 Occ=0.000000D+00 E= 1.864477D+00
MO Center= -8.8D-02, 1.5D+00, 5.6D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.164777 3 C s 98 5.613335 4 C px
97 -5.179421 4 C s 69 4.805994 3 C px
112 4.730070 4 C dxy 83 4.661412 3 C dxy
101 3.694495 4 C s 43 -3.664355 2 C s
128 -2.989479 5 C py 156 -2.982528 6 C px
Vector 210 Occ=0.000000D+00 E= 1.872178D+00
MO Center= -8.4D-03, 4.5D-01, -1.0D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.072160 8 N s 144 1.808678 5 C dyz
171 1.595004 6 C dxz 57 -1.532599 2 C dyz
209 -1.440127 8 N s 217 -1.384021 8 N s
84 -1.366240 3 C dxz 184 1.316014 7 C s
43 1.189711 2 C s 113 -1.183772 4 C dxz
Vector 211 Occ=0.000000D+00 E= 1.886343D+00
MO Center= -2.3D-01, 2.3D-01, 1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.851160 7 C s 72 4.335713 3 C s
155 -3.705519 6 C s 56 -3.405461 2 C dyy
68 2.604331 3 C s 156 2.611932 6 C px
198 2.615195 7 C dxx 126 2.572622 5 C s
130 -2.545815 5 C s 132 -2.427007 5 C py
Vector 212 Occ=0.000000D+00 E= 1.909685D+00
MO Center= -4.0D-01, 3.9D-01, -5.7D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.675701 4 C s 68 -4.555037 3 C s
127 4.122530 5 C px 126 -3.937564 5 C s
155 3.659817 6 C s 157 3.368077 6 C py
213 -3.242461 8 N s 39 3.191533 2 C s
143 -3.025533 5 C dyy 69 -2.886362 3 C px
Vector 213 Occ=0.000000D+00 E= 1.917622D+00
MO Center= -7.9D-01, 3.3D-01, 1.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.866558 4 C s 68 -7.514608 3 C s
127 6.488790 5 C px 184 -6.486237 7 C s
155 6.006638 6 C s 126 -5.973328 5 C s
39 5.807333 2 C s 157 4.752934 6 C py
40 4.605174 2 C px 56 4.466783 2 C dyy
Vector 214 Occ=0.000000D+00 E= 1.941319D+00
MO Center= -3.3D-01, 3.1D-02, 1.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.135018 6 C s 128 1.717073 5 C py
68 -1.680688 3 C s 198 1.643104 7 C dxx
69 -1.595165 3 C px 98 -1.602996 4 C px
56 -1.517417 2 C dyy 199 1.510150 7 C dxy
142 -1.423066 5 C dxz 126 -1.312721 5 C s
Vector 215 Occ=0.000000D+00 E= 1.974271D+00
MO Center= -4.4D-04, -6.1D-01, -7.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.994809 7 C s 97 -7.092743 4 C s
68 6.727374 3 C s 155 -6.708192 6 C s
156 6.447483 6 C px 40 -5.968392 2 C px
185 4.715005 7 C px 39 -4.461840 2 C s
201 3.557732 7 C dyy 127 -3.499803 5 C px
Vector 216 Occ=0.000000D+00 E= 2.030792D+00
MO Center= -6.9D-01, 4.2D-01, 9.8D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.185521 7 C s 39 -6.442433 2 C s
213 -6.083467 8 N s 156 5.306788 6 C px
101 5.257897 4 C s 43 -5.129274 2 C s
127 -4.676423 5 C px 155 -4.614302 6 C s
53 4.410350 2 C dxx 97 -3.877378 4 C s
Vector 217 Occ=0.000000D+00 E= 2.066387D+00
MO Center= 8.4D-01, -1.1D+00, -1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.870982 3 C s 101 2.618482 4 C s
157 -2.441538 6 C py 213 -2.374560 8 N s
126 2.325422 5 C s 155 -2.086801 6 C s
43 -1.913851 2 C s 128 -1.890460 5 C py
130 -1.856701 5 C s 127 -1.819362 5 C px
Vector 218 Occ=0.000000D+00 E= 2.121225D+00
MO Center= -1.2D-01, 3.5D-01, 3.3D-04, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.420590 3 C s 213 6.413154 8 N s
102 5.467461 4 C px 199 5.242322 7 C dxy
170 4.873345 6 C dxy 331 4.687076 13 H s
85 -4.645015 3 C dyy 130 -4.626039 5 C s
351 -4.562596 15 H s 64 -4.529696 3 C s
Vector 219 Occ=0.000000D+00 E= 2.166440D+00
MO Center= 2.1D-01, -3.8D-01, -3.0D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 6.614238 4 C dxy 341 -6.580733 14 H s
331 6.249637 13 H s 83 6.202364 3 C dxy
10 -5.378193 1 O s 114 5.037399 4 C dyy
140 -4.928459 5 C dxx 85 -4.741823 3 C dyy
199 -4.481172 7 C dxy 351 4.461479 15 H s
Vector 220 Occ=0.000000D+00 E= 2.191143D+00
MO Center= 8.6D-01, -1.4D+00, -1.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.985132 8 N s 232 -3.313762 8 N dzz
72 -3.035827 3 C s 130 2.888444 5 C s
43 -2.797264 2 C s 230 -2.805021 8 N dyy
209 -2.706126 8 N s 351 2.653510 15 H s
73 -2.581087 3 C px 201 -2.510752 7 C dyy
Vector 221 Occ=0.000000D+00 E= 2.252845D+00
MO Center= -1.5D+00, 2.6D-01, 1.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.051417 3 C s 321 -5.963549 12 H s
43 5.590254 2 C s 10 5.359497 1 O s
130 -5.346574 5 C s 73 5.273799 3 C px
39 -4.711752 2 C s 102 4.484871 4 C px
101 -4.398316 4 C s 12 4.132284 1 O py
Vector 222 Occ=0.000000D+00 E= 2.269101D+00
MO Center= 1.3D+00, 3.8D-01, -1.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 10.778375 11 O s 72 -8.109197 3 C s
361 -7.166168 16 H s 68 5.791512 3 C s
130 5.482794 5 C s 302 5.225305 11 O py
132 5.063606 5 C py 155 -4.624115 6 C s
184 4.602169 7 C s 39 -4.547218 2 C s
Vector 223 Occ=0.000000D+00 E= 2.292451D+00
MO Center= 3.2D-01, -2.2D-01, -6.6D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 4.264573 5 C px 300 -3.876121 11 O s
170 3.831636 6 C dxy 155 3.559350 6 C s
199 2.904113 7 C dxy 72 2.585045 3 C s
101 2.307859 4 C s 301 2.215930 11 O px
97 2.191045 4 C s 157 2.113263 6 C py
Vector 224 Occ=0.000000D+00 E= 2.349324D+00
MO Center= -3.4D-01, 5.8D-01, 5.5D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.479908 1 O s 300 -9.208020 11 O s
97 5.698143 4 C s 140 5.353759 5 C dxx
127 5.252997 5 C px 155 5.210481 6 C s
184 -5.097825 7 C s 53 -4.966707 2 C dxx
68 -4.850455 3 C s 40 4.657913 2 C px
Vector 225 Occ=0.000000D+00 E= 2.396202D+00
MO Center= -5.6D-01, 5.1D-01, 1.3D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.769919 1 O s 101 -8.128982 4 C s
126 7.335869 5 C s 43 6.639235 2 C s
213 -5.567340 8 N s 72 -5.031521 3 C s
157 -4.852555 6 C py 53 -4.681720 2 C dxx
127 -4.403777 5 C px 140 -4.291372 5 C dxx
Vector 226 Occ=0.000000D+00 E= 2.428947D+00
MO Center= 1.5D+00, -1.5D+00, -5.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.846712 9 O s 217 5.653778 8 N s
213 -4.840502 8 N s 155 -4.541106 6 C s
243 -3.342323 9 O px 214 -3.207187 8 N px
271 2.803182 10 O s 10 -2.668423 1 O s
39 -2.641467 2 C s 245 2.519978 9 O pz
Vector 227 Occ=0.000000D+00 E= 2.433462D+00
MO Center= -5.8D-01, -3.9D-01, 2.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.115699 3 C s 271 5.127747 10 O s
83 5.044696 3 C dxy 112 5.047201 4 C dxy
331 4.913030 13 H s 341 -4.316326 14 H s
10 -4.143790 1 O s 85 -3.890324 3 C dyy
97 -3.647842 4 C s 54 3.483069 2 C dxy
Vector 228 Occ=0.000000D+00 E= 2.455891D+00
MO Center= -4.8D-02, 2.2D-01, 1.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.716708 3 C s 39 -8.536094 2 C s
83 7.300050 3 C dxy 68 7.114974 3 C s
112 7.020499 4 C dxy 130 -7.026832 5 C s
97 -6.840444 4 C s 126 6.170634 5 C s
199 -5.900403 7 C dxy 331 5.892533 13 H s
Vector 229 Occ=0.000000D+00 E= 2.468072D+00
MO Center= 6.0D-01, 6.7D-01, -4.9D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.185314 11 O s 97 -5.628155 4 C s
68 4.346656 3 C s 127 -4.020939 5 C px
141 3.934912 5 C dxy 101 3.862151 4 C s
43 -3.793161 2 C s 341 -3.615790 14 H s
114 3.485759 4 C dyy 93 3.332714 4 C s
Vector 230 Occ=0.000000D+00 E= 2.496819D+00
MO Center= 5.3D-01, -1.0D+00, -3.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.034063 4 C s 72 6.509480 3 C s
43 -6.325738 2 C s 271 4.856733 10 O s
130 -4.318851 5 C s 242 -3.957788 9 O s
45 -3.869009 2 C py 199 -3.538470 7 C dxy
132 -3.494909 5 C py 159 -3.276323 6 C s
Vector 231 Occ=0.000000D+00 E= 2.523737D+00
MO Center= -5.1D-01, 8.6D-01, 8.4D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.150465 3 C s 199 -1.545072 7 C dxy
130 -1.515557 5 C s 170 -1.387404 6 C dxy
351 1.332659 15 H s 39 -1.268670 2 C s
132 -1.193188 5 C py 101 1.100303 4 C s
184 0.960130 7 C s 242 0.849487 9 O s
Vector 232 Occ=0.000000D+00 E= 2.591931D+00
MO Center= 1.1D+00, -1.8D+00, -2.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.336713 8 N s 300 -3.802381 11 O s
155 3.315713 6 C s 157 3.175996 6 C py
127 2.987268 5 C px 126 -2.926987 5 C s
184 -2.683248 7 C s 169 -2.581605 6 C dxx
228 2.557172 8 N dxy 242 2.529263 9 O s
Vector 233 Occ=0.000000D+00 E= 2.657504D+00
MO Center= -2.2D+00, 9.7D-01, 3.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.942600 3 C s 68 -3.428975 3 C s
130 -3.322457 5 C s 14 2.923041 1 O s
39 -2.931646 2 C s 101 2.284521 4 C s
199 2.273735 7 C dxy 126 -2.084172 5 C s
159 -2.029756 6 C s 351 -2.039470 15 H s
Vector 234 Occ=0.000000D+00 E= 2.682117D+00
MO Center= 1.1D+00, 9.2D-01, -1.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.506566 5 C s 185 -2.847568 7 C px
128 -2.671363 5 C py 156 -2.601044 6 C px
157 -2.531542 6 C py 97 2.283682 4 C s
304 -2.272406 11 O s 68 -2.160420 3 C s
141 2.120122 5 C dxy 131 2.093286 5 C px
Vector 235 Occ=0.000000D+00 E= 2.710460D+00
MO Center= -7.9D-01, 1.5D+00, 1.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.286294 3 C s 67 1.115908 3 C pz
184 1.092857 7 C s 97 -1.074580 4 C s
155 -1.002862 6 C s 63 -0.822958 3 C pz
39 -0.780434 2 C s 96 0.773817 4 C pz
38 -0.697505 2 C pz 351 0.657211 15 H s
Vector 236 Occ=0.000000D+00 E= 2.740755D+00
MO Center= -6.9D-01, 1.2D+00, 1.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.605002 5 C s 213 -1.398780 8 N s
157 -1.110607 6 C py 96 1.072209 4 C pz
185 -1.008253 7 C px 38 -0.863262 2 C pz
39 -0.829162 2 C s 156 -0.829435 6 C px
67 -0.819561 3 C pz 128 -0.789268 5 C py
Vector 237 Occ=0.000000D+00 E= 2.784203D+00
MO Center= 1.1D-01, 3.4D-01, -1.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.977712 8 N s 213 1.734241 8 N s
246 -1.585509 9 O s 72 1.506755 3 C s
125 1.380132 5 C pz 300 -1.174641 11 O s
130 -1.038320 5 C s 183 -1.027193 7 C pz
160 -0.998694 6 C px 121 -0.952524 5 C pz
Vector 238 Occ=0.000000D+00 E= 2.812600D+00
MO Center= -4.0D-01, 9.0D-01, 7.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.674864 3 C s 101 3.305298 4 C s
331 2.810895 13 H s 130 -2.718216 5 C s
341 2.688243 14 H s 132 -2.362422 5 C py
40 -2.146887 2 C px 300 -2.107161 11 O s
10 -1.795952 1 O s 68 1.779739 3 C s
Vector 239 Occ=0.000000D+00 E= 2.839554D+00
MO Center= -2.5D-01, 1.2D+00, 4.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.165464 5 C s 184 -3.195418 7 C s
40 3.152835 2 C px 341 -3.156463 14 H s
127 -3.030529 5 C px 331 -3.037738 13 H s
155 -2.783405 6 C s 39 2.687480 2 C s
128 -2.577968 5 C py 68 -2.281583 3 C s
Vector 240 Occ=0.000000D+00 E= 2.917007D+00
MO Center= -4.3D-01, 9.3D-01, 6.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.497154 4 C s 72 2.260475 3 C s
184 2.045244 7 C s 126 -1.864956 5 C s
43 -1.767805 2 C s 156 1.472623 6 C px
39 -1.308446 2 C s 130 -1.218625 5 C s
132 -1.214075 5 C py 45 -1.103911 2 C py
Vector 241 Occ=0.000000D+00 E= 2.936024D+00
MO Center= -7.9D-01, 1.6D-01, 1.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.222297 7 C s 186 5.574843 7 C py
155 -5.046083 6 C s 157 -4.552697 6 C py
97 4.526723 4 C s 351 4.457300 15 H s
68 -3.618657 3 C s 213 -3.463826 8 N s
331 -2.887425 13 H s 99 -2.780913 4 C py
Vector 242 Occ=0.000000D+00 E= 3.004071D+00
MO Center= -4.4D-01, 7.1D-01, 7.5D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.714803 8 N s 246 -2.255334 9 O s
213 2.240674 8 N s 275 -1.825906 10 O s
72 1.623607 3 C s 130 -1.404615 5 C s
39 1.137534 2 C s 184 -1.128291 7 C s
159 -1.093837 6 C s 300 -1.015363 11 O s
Vector 243 Occ=0.000000D+00 E= 3.014833D+00
MO Center= -4.1D-01, 8.4D-01, 6.5D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.900068 8 N s 125 0.853744 5 C pz
96 -0.781147 4 C pz 86 -0.772863 3 C dyz
101 -0.712087 4 C s 67 0.694474 3 C pz
183 0.683473 7 C pz 275 -0.665762 10 O s
202 0.652413 7 C dyz 46 -0.640987 2 C pz
Vector 244 Occ=0.000000D+00 E= 3.040883D+00
MO Center= -2.7D-01, 8.0D-01, 3.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.805918 5 C s 217 -1.548314 8 N s
72 1.487055 3 C s 213 -1.428748 8 N s
157 -1.226855 6 C py 101 1.152985 4 C s
155 -1.084749 6 C s 127 -1.068832 5 C px
246 1.037267 9 O s 130 -0.974256 5 C s
Vector 245 Occ=0.000000D+00 E= 3.088320D+00
MO Center= -1.1D+00, 7.4D-01, 1.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.884052 1 O s 300 5.883280 11 O s
126 4.444133 5 C s 157 -3.652266 6 C py
14 -3.540868 1 O s 43 3.483655 2 C s
101 -3.490614 4 C s 127 -2.999474 5 C px
213 -2.973565 8 N s 155 -2.697497 6 C s
Vector 246 Occ=0.000000D+00 E= 3.143368D+00
MO Center= 7.1D-01, -1.4D+00, -1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.557354 8 N s 242 6.907597 9 O s
246 -6.448514 9 O s 271 6.203579 10 O s
275 -5.568499 10 O s 161 3.445393 6 C py
155 2.808986 6 C s 160 -2.509806 6 C px
157 2.448255 6 C py 351 -2.231027 15 H s
Vector 247 Occ=0.000000D+00 E= 3.165014D+00
MO Center= -8.2D-02, 3.7D-02, 4.0D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 7.731616 9 O s 275 -6.934580 10 O s
242 -5.927725 9 O s 271 5.386392 10 O s
218 -3.794348 8 N px 220 3.456442 8 N pz
68 2.535367 3 C s 184 2.148220 7 C s
219 -2.133991 8 N py 10 -2.083026 1 O s
Vector 248 Occ=0.000000D+00 E= 3.165797D+00
MO Center= 4.5D-01, -2.8D-01, -6.5D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.528164 10 O s 246 -6.970178 9 O s
271 -6.411559 10 O s 242 5.631238 9 O s
97 4.134014 4 C s 300 -4.043702 11 O s
218 3.719441 8 N px 220 -3.542683 8 N pz
155 3.416037 6 C s 72 -2.984058 3 C s
Vector 249 Occ=0.000000D+00 E= 3.176950D+00
MO Center= 2.6D-01, 5.0D-01, 2.6D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.772453 7 C s 300 10.642005 11 O s
97 -10.368919 4 C s 68 9.625480 3 C s
155 -8.556971 6 C s 10 -6.081406 1 O s
127 -6.034109 5 C px 126 5.707748 5 C s
40 -4.333266 2 C px 39 -4.065885 2 C s
Vector 250 Occ=0.000000D+00 E= 3.210404D+00
MO Center= -5.3D-02, 4.3D-01, -8.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 7.003416 9 O s 242 -5.359859 9 O s
10 5.071180 1 O s 275 -4.600667 10 O s
300 3.617725 11 O s 126 3.215989 5 C s
218 -3.133059 8 N px 220 2.668941 8 N pz
40 2.590142 2 C px 271 2.579068 10 O s
Vector 251 Occ=0.000000D+00 E= 3.216571D+00
MO Center= -7.6D-01, 7.0D-01, 1.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 2.926864 10 O s 101 -1.705423 4 C s
246 -1.676326 9 O s 126 -1.650545 5 C s
300 -1.536925 11 O s 217 -1.406931 8 N s
271 -1.413720 10 O s 97 1.372126 4 C s
155 1.362227 6 C s 43 1.307617 2 C s
Vector 252 Occ=0.000000D+00 E= 3.239980D+00
MO Center= -4.4D-01, 1.7D-01, 6.5D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.837245 3 C s 130 -5.460431 5 C s
102 4.689452 4 C px 73 3.800577 3 C px
132 -3.766801 5 C py 43 3.393373 2 C s
44 -2.762572 2 C px 103 -2.661469 4 C py
155 -2.534085 6 C s 184 2.318408 7 C s
Vector 253 Occ=0.000000D+00 E= 3.244262D+00
MO Center= -3.4D-01, 1.0D+00, 6.1D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.620280 7 C s 97 -1.415673 4 C s
300 1.200300 11 O s 101 -0.989264 4 C s
49 0.934261 2 C dxz 155 -0.918923 6 C s
136 0.908692 5 C dxz 109 0.811714 4 C dyz
127 -0.785298 5 C px 157 -0.768241 6 C py
Vector 254 Occ=0.000000D+00 E= 3.256224D+00
MO Center= 2.6D-02, 9.6D-01, 2.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.740638 3 C s 300 4.316736 11 O s
101 3.914693 4 C s 43 -3.873267 2 C s
155 -3.412497 6 C s 72 -3.220087 3 C s
103 3.119112 4 C py 97 -3.091703 4 C s
40 -2.847931 2 C px 10 -2.673459 1 O s
Vector 255 Occ=0.000000D+00 E= 3.270901D+00
MO Center= -2.0D-01, 6.5D-01, 2.8D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.156452 6 C s 97 -2.228623 4 C s
242 2.013082 9 O s 184 1.877907 7 C s
68 -1.444409 3 C s 72 1.290915 3 C s
128 1.213389 5 C py 41 1.121406 2 C py
213 -1.023054 8 N s 246 -1.020187 9 O s
Vector 256 Occ=0.000000D+00 E= 3.291853D+00
MO Center= -4.0D-01, 6.4D-01, 8.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.969872 4 C s 184 -5.196241 7 C s
155 -4.871743 6 C s 217 4.538095 8 N s
101 -4.394251 4 C s 43 3.177143 2 C s
275 -3.049938 10 O s 68 3.008059 3 C s
72 -2.867841 3 C s 128 -2.571240 5 C py
Vector 257 Occ=0.000000D+00 E= 3.296308D+00
MO Center= -5.2D-01, 1.3D+00, 7.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.893173 1 O s 184 -5.219076 7 C s
40 4.373178 2 C px 39 4.149762 2 C s
127 -2.611781 5 C px 300 2.624298 11 O s
331 -2.491822 13 H s 126 2.452994 5 C s
246 -2.403939 9 O s 242 2.271634 9 O s
Vector 258 Occ=0.000000D+00 E= 3.311891D+00
MO Center= -7.1D-01, 4.8D-01, 1.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.485631 3 C s 97 -4.741703 4 C s
101 4.393289 4 C s 155 4.230195 6 C s
126 3.958430 5 C s 99 3.701168 4 C py
184 -3.648020 7 C s 132 -3.340329 5 C py
130 -3.313602 5 C s 300 2.612001 11 O s
Vector 259 Occ=0.000000D+00 E= 3.332286D+00
MO Center= -4.2D-01, 7.7D-01, 6.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.478548 3 C s 271 2.059954 10 O s
157 -2.005372 6 C py 130 -1.912336 5 C s
127 -1.856857 5 C px 214 1.691905 8 N px
39 1.627751 2 C s 40 1.622540 2 C px
126 1.630512 5 C s 216 -1.621350 8 N pz
Vector 260 Occ=0.000000D+00 E= 3.355560D+00
MO Center= -1.0D+00, 1.1D+00, 1.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -5.304707 7 C s 39 5.274423 2 C s
126 -4.632441 5 C s 10 4.436582 1 O s
186 -3.835791 7 C py 155 3.676097 6 C s
72 -3.509037 3 C s 351 -3.253211 15 H s
157 2.981742 6 C py 40 2.675567 2 C px
Vector 261 Occ=0.000000D+00 E= 3.379799D+00
MO Center= -1.8D-01, 7.2D-01, 4.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.644448 3 C s 101 8.147937 4 C s
130 -5.975120 5 C s 43 -5.294837 2 C s
132 -4.881484 5 C py 159 -4.321978 6 C s
45 -3.973504 2 C py 188 -3.244595 7 C s
189 3.209123 7 C px 160 -3.163694 6 C px
Vector 262 Occ=0.000000D+00 E= 3.395256D+00
MO Center= 1.3D-01, 2.5D-01, -1.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.809277 5 C s 72 -4.896108 3 C s
39 -4.733057 2 C s 68 3.848722 3 C s
130 3.695525 5 C s 97 -3.640865 4 C s
217 -3.657474 8 N s 132 3.414184 5 C py
186 3.101199 7 C py 159 2.838863 6 C s
Vector 263 Occ=0.000000D+00 E= 3.427165D+00
MO Center= -6.8D-01, 6.6D-01, 8.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.640724 2 C s 127 6.184748 5 C px
155 5.688565 6 C s 68 -5.397620 3 C s
184 -4.847883 7 C s 97 4.582059 4 C s
157 4.353305 6 C py 300 -3.854256 11 O s
126 -3.677909 5 C s 156 -3.038581 6 C px
Vector 264 Occ=0.000000D+00 E= 3.451931D+00
MO Center= -1.4D-01, 1.1D+00, 4.4D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -1.659358 4 C s 68 1.621046 3 C s
39 -1.405124 2 C s 126 1.072821 5 C s
184 0.959890 7 C s 115 0.954211 4 C dyz
100 -0.832040 4 C pz 144 0.833308 5 C dyz
84 0.818521 3 C dxz 40 -0.794701 2 C px
Vector 265 Occ=0.000000D+00 E= 3.470123D+00
MO Center= -6.8D-01, 6.2D-01, 1.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.327326 2 C s 184 -3.280249 7 C s
68 -3.058648 3 C s 155 2.910342 6 C s
271 2.739783 10 O s 97 2.660249 4 C s
126 -2.436706 5 C s 217 2.397026 8 N s
127 2.293248 5 C px 99 -1.671471 4 C py
Vector 266 Occ=0.000000D+00 E= 3.475234D+00
MO Center= -2.8D-01, 6.8D-01, 4.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.410168 4 C s 126 -2.290431 5 C s
101 -2.221712 4 C s 39 -2.156673 2 C s
10 2.104023 1 O s 184 1.776593 7 C s
43 1.615707 2 C s 72 -1.594839 3 C s
170 1.426779 6 C dxy 300 1.405422 11 O s
Vector 267 Occ=0.000000D+00 E= 3.483893D+00
MO Center= -2.0D-01, 6.4D-01, 2.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -13.854256 3 C s 39 12.809689 2 C s
97 12.261709 4 C s 126 -11.508227 5 C s
155 10.275264 6 C s 184 -9.181060 7 C s
40 5.783195 2 C px 70 5.738227 3 C py
99 -4.887527 4 C py 186 -4.789294 7 C py
Vector 268 Occ=0.000000D+00 E= 3.493676D+00
MO Center= -5.5D-01, 6.3D-01, 8.6D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.202817 2 C s 68 -4.551699 3 C s
184 -4.546901 7 C s 97 3.735142 4 C s
155 3.348707 6 C s 126 -2.981547 5 C s
40 2.312252 2 C px 70 2.061174 3 C py
186 -1.818950 7 C py 99 -1.566745 4 C py
Vector 269 Occ=0.000000D+00 E= 3.500922D+00
MO Center= -4.9D-01, 6.6D-01, 7.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.537797 2 C s 68 -13.206610 3 C s
126 -11.775034 5 C s 97 11.074212 4 C s
184 -10.730257 7 C s 155 10.514585 6 C s
186 -5.549320 7 C py 40 5.282671 2 C px
70 5.256258 3 C py 127 4.737646 5 C px
Vector 270 Occ=0.000000D+00 E= 3.564576D+00
MO Center= -2.2D-01, 7.9D-01, 3.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.867742 2 C s 68 -5.091007 3 C s
184 -3.043890 7 C s 40 2.891666 2 C px
70 2.899900 3 C py 72 2.566518 3 C s
128 2.328918 5 C py 93 -2.153904 4 C s
141 -2.114260 5 C dxy 186 -1.885859 7 C py
Vector 271 Occ=0.000000D+00 E= 3.599074D+00
MO Center= -3.2D-01, 6.2D-01, 6.4D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.253953 5 C s 97 -4.720959 4 C s
155 -4.133180 6 C s 68 2.499102 3 C s
157 -2.294746 6 C py 186 2.024253 7 C py
127 -2.005955 5 C px 184 1.827202 7 C s
198 -1.809482 7 C dxx 142 -1.777456 5 C dxz
Vector 272 Occ=0.000000D+00 E= 3.614728D+00
MO Center= -4.1D-01, 1.0D+00, 7.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.879780 6 C s 126 4.833388 5 C s
184 4.647134 7 C s 97 -3.827402 4 C s
39 -3.502502 2 C s 68 3.044060 3 C s
127 -2.432657 5 C px 331 2.429310 13 H s
341 -2.375768 14 H s 99 2.320218 4 C py
Vector 273 Occ=0.000000D+00 E= 3.630575D+00
MO Center= -4.1D-01, 6.7D-01, 8.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.904723 6 C s 156 -3.312757 6 C px
184 -3.309614 7 C s 185 -3.240481 7 C px
126 -3.173618 5 C s 114 -2.983751 4 C dyy
331 -2.967115 13 H s 85 2.841333 3 C dyy
341 2.598732 14 H s 97 2.173404 4 C s
Vector 274 Occ=0.000000D+00 E= 3.640389D+00
MO Center= -3.5D-01, 1.3D+00, 5.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.711341 6 C s 184 -6.461304 7 C s
126 -6.401640 5 C s 97 6.103453 4 C s
99 -4.727605 4 C py 39 4.517755 2 C s
68 -4.379190 3 C s 40 4.289965 2 C px
127 4.233311 5 C px 70 3.971873 3 C py
Vector 275 Occ=0.000000D+00 E= 3.683528D+00
MO Center= -6.9D-01, 5.9D-01, 1.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.202596 5 C s 157 -5.208183 6 C py
127 -4.460771 5 C px 97 -3.665343 4 C s
155 -3.164691 6 C s 54 -2.946959 2 C dxy
300 2.833573 11 O s 217 -2.805852 8 N s
141 2.362060 5 C dxy 180 -2.217203 7 C s
Vector 276 Occ=0.000000D+00 E= 3.698093D+00
MO Center= -1.2D+00, 1.4D+00, 1.9D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.247919 6 C s 126 -1.871982 5 C s
127 1.676234 5 C px 97 1.295939 4 C s
54 1.160107 2 C dxy 300 -1.122329 11 O s
184 -0.952195 7 C s 326 0.921620 12 H pz
157 0.874314 6 C py 161 0.878296 6 C py
Vector 277 Occ=0.000000D+00 E= 3.743062D+00
MO Center= 4.2D-01, 1.1D+00, 1.2D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.087220 6 C s 184 -1.706182 7 C s
39 1.638123 2 C s 126 -1.453710 5 C s
68 -1.426244 3 C s 144 1.303723 5 C dyz
57 -1.292653 2 C dyz 97 1.229864 4 C s
173 1.021170 6 C dyz 127 0.997064 5 C px
Vector 278 Occ=0.000000D+00 E= 3.752122D+00
MO Center= 2.0D-01, -1.2D-01, -3.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -3.121588 3 C s 54 2.995985 2 C dxy
102 -2.965443 4 C px 132 2.300496 5 C py
69 2.222405 3 C px 130 2.175618 5 C s
41 1.971522 2 C py 43 -1.894490 2 C s
111 -1.876953 4 C dxx 141 1.787641 5 C dxy
Vector 279 Occ=0.000000D+00 E= 3.828838D+00
MO Center= -2.4D-01, 4.6D-01, 2.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 18.105059 6 C s 126 -17.808298 5 C s
39 17.351662 2 C s 184 -16.980629 7 C s
97 14.966636 4 C s 68 -14.749333 3 C s
40 6.450672 2 C px 127 6.078873 5 C px
70 5.712736 3 C py 99 -5.722388 4 C py
Vector 280 Occ=0.000000D+00 E= 3.840261D+00
MO Center= -3.6D-01, 2.6D+00, 7.5D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.882970 6 C s 126 -1.860922 5 C s
39 1.726986 2 C s 184 -1.552229 7 C s
68 -1.505278 3 C s 97 1.286560 4 C s
275 -0.851004 10 O s 346 0.815013 14 H pz
336 0.778607 13 H pz 349 -0.679295 14 H pz
Vector 281 Occ=0.000000D+00 E= 3.856048D+00
MO Center= 7.2D-02, 3.7D-01, 5.3D-05, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -10.056864 6 C s 126 9.962760 5 C s
39 -8.676823 2 C s 68 8.039200 3 C s
184 7.762760 7 C s 97 -7.431939 4 C s
127 -5.335337 5 C px 72 4.703233 3 C s
112 -4.702735 4 C dxy 157 -4.655890 6 C py
Vector 282 Occ=0.000000D+00 E= 3.886529D+00
MO Center= -7.7D-01, 2.0D+00, 1.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.988918 2 C s 101 -0.955376 4 C s
336 0.791280 13 H pz 86 0.769586 3 C dyz
339 -0.738959 13 H pz 346 -0.644976 14 H pz
112 -0.637572 4 C dxy 349 0.615254 14 H pz
155 -0.610454 6 C s 73 0.586634 3 C px
Vector 283 Occ=0.000000D+00 E= 3.900031D+00
MO Center= -4.0D-01, 2.0D-01, 7.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -2.957408 5 C s 101 2.791676 4 C s
83 2.488236 3 C dxy 72 2.329349 3 C s
112 2.272024 4 C dxy 43 -2.143833 2 C s
155 2.036626 6 C s 39 2.004359 2 C s
199 -1.845077 7 C dxy 300 -1.667489 11 O s
Vector 284 Occ=0.000000D+00 E= 3.908423D+00
MO Center= 1.3D-01, 8.3D-01, 3.2D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.128195 4 C s 43 -3.329794 2 C s
72 2.931348 3 C s 83 2.595556 3 C dxy
199 -2.122944 7 C dxy 112 1.954496 4 C dxy
126 -1.961288 5 C s 45 -1.898463 2 C py
300 -1.720627 11 O s 130 -1.663250 5 C s
Vector 285 Occ=0.000000D+00 E= 3.916787D+00
MO Center= -1.8D+00, 1.1D+00, 2.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.306578 3 C s 101 5.707560 4 C s
130 -5.077927 5 C s 132 -3.653385 5 C py
43 -3.476447 2 C s 184 3.484740 7 C s
159 -3.415711 6 C s 10 -2.499926 1 O s
39 -2.508578 2 C s 68 -2.429040 3 C s
Vector 286 Occ=0.000000D+00 E= 3.961757D+00
MO Center= -1.0D+00, 9.2D-01, 1.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.886327 3 C s 184 5.173230 7 C s
39 -4.790114 2 C s 97 -4.366593 4 C s
155 -4.325985 6 C s 64 -4.185780 3 C s
331 3.549682 13 H s 82 -2.824267 3 C dxx
70 -2.753865 3 C py 85 -2.753200 3 C dyy
Vector 287 Occ=0.000000D+00 E= 3.975752D+00
MO Center= -4.4D-01, 9.3D-01, 7.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.101836 7 C s 97 -4.246950 4 C s
341 -3.419949 14 H s 180 -3.255303 7 C s
351 2.996355 15 H s 93 2.754615 4 C s
112 2.732119 4 C dxy 155 -2.620047 6 C s
114 2.596117 4 C dyy 201 -2.580154 7 C dyy
Vector 288 Occ=0.000000D+00 E= 4.011851D+00
MO Center= -2.5D-01, 8.9D-01, 6.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.949222 5 C s 155 -6.718863 6 C s
83 3.336010 3 C dxy 97 -3.339875 4 C s
72 3.220396 3 C s 68 2.854650 3 C s
331 2.777081 13 H s 157 -2.617473 6 C py
127 -2.260586 5 C px 53 2.199459 2 C dxx
Vector 289 Occ=0.000000D+00 E= 4.036587D+00
MO Center= -2.2D-01, 6.6D-01, 4.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.307082 4 C s 68 -5.913971 3 C s
126 -4.973113 5 C s 43 4.718311 2 C s
351 3.963461 15 H s 341 3.874595 14 H s
101 -3.654641 4 C s 114 -3.551296 4 C dyy
112 -3.463012 4 C dxy 331 -3.434860 13 H s
Vector 290 Occ=0.000000D+00 E= 4.070882D+00
MO Center= -1.2D+00, 6.3D-01, 1.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.600198 2 C s 101 -4.517949 4 C s
73 3.348970 3 C px 155 3.116531 6 C s
39 -2.538058 2 C s 45 2.178438 2 C py
102 2.103529 4 C px 130 -1.746264 5 C s
170 -1.689299 6 C dxy 184 1.611187 7 C s
Vector 291 Occ=0.000000D+00 E= 4.118684D+00
MO Center= -3.2D-01, 1.2D+00, 6.7D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -8.680913 3 C s 39 8.247591 2 C s
184 -3.635878 7 C s 35 -3.056977 2 C s
72 2.824675 3 C s 40 2.801578 2 C px
97 2.330844 4 C s 83 2.244460 3 C dxy
56 -2.105447 2 C dyy 70 2.077998 3 C py
Vector 292 Occ=0.000000D+00 E= 4.143888D+00
MO Center= 3.6D-01, 8.2D-01, -1.1D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.780415 3 C s 130 -3.973935 5 C s
102 3.477365 4 C px 132 -2.641572 5 C py
180 2.550689 7 C s 43 2.419507 2 C s
73 2.354429 3 C px 151 -2.363938 6 C s
70 -2.299675 3 C py 169 -2.294143 6 C dxx
Vector 293 Occ=0.000000D+00 E= 4.148395D+00
MO Center= 5.9D-01, 1.1D+00, -3.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.171695 3 C s 97 -8.125924 4 C s
101 -6.179736 4 C s 43 6.100814 2 C s
39 -5.360558 2 C s 184 4.286352 7 C s
64 -4.152762 3 C s 102 3.933760 4 C px
126 3.933441 5 C s 73 3.873374 3 C px
Vector 294 Occ=0.000000D+00 E= 4.190186D+00
MO Center= -2.6D-01, 5.5D-01, 6.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.627424 4 C s 43 6.197271 2 C s
101 -5.899341 4 C s 112 5.028278 4 C dxy
126 -4.553101 5 C s 155 -3.935809 6 C s
341 -3.828653 14 H s 184 3.779387 7 C s
73 3.655572 3 C px 83 3.564870 3 C dxy
Vector 295 Occ=0.000000D+00 E= 4.209410D+00
MO Center= -9.2D-01, 2.0D+00, 1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 6.227028 4 C px 155 -6.167204 6 C s
69 5.647046 3 C px 97 -5.153378 4 C s
128 -4.735950 5 C py 68 4.329177 3 C s
10 -3.326994 1 O s 101 2.998703 4 C s
126 2.906024 5 C s 93 2.634787 4 C s
Vector 296 Occ=0.000000D+00 E= 4.227212D+00
MO Center= -6.8D-01, 1.3D+00, 9.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.619452 7 C s 41 5.088148 2 C py
69 4.038222 3 C px 98 3.639666 4 C px
300 3.004616 11 O s 39 -2.810799 2 C s
127 -2.761171 5 C px 186 2.435861 7 C py
155 -2.240022 6 C s 185 -2.110287 7 C px
Vector 297 Occ=0.000000D+00 E= 4.297629D+00
MO Center= 2.0D-02, -2.3D-01, 2.6D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.436021 2 C dyy 127 3.374208 5 C px
97 2.867232 4 C s 156 -2.592541 6 C px
199 2.582244 7 C dxy 126 -2.254903 5 C s
39 -2.119639 2 C s 35 2.102585 2 C s
72 -2.029038 3 C s 155 2.023624 6 C s
Vector 298 Occ=0.000000D+00 E= 4.381940D+00
MO Center= -5.6D-01, -5.9D-01, 8.1D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 7.917944 6 C px 185 7.640641 7 C px
128 6.838709 5 C py 41 -6.572507 2 C py
72 5.247707 3 C s 130 -4.263933 5 C s
69 -4.090462 3 C px 155 -4.012406 6 C s
98 -3.758205 4 C px 102 3.530571 4 C px
Vector 299 Occ=0.000000D+00 E= 4.487115D+00
MO Center= -2.0D-01, 5.9D-01, 3.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 -6.779811 5 C dyy 170 6.669584 6 C dxy
56 6.574178 2 C dyy 199 5.883472 7 C dxy
126 5.753534 5 C s 64 -5.679608 3 C s
93 5.705206 4 C s 169 5.614588 6 C dxx
111 5.357299 4 C dxx 39 -5.308083 2 C s
Vector 300 Occ=0.000000D+00 E= 4.542862D+00
MO Center= -4.0D-01, 4.5D-01, 6.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.212192 7 C s 199 4.494577 7 C dxy
331 4.461875 13 H s 351 -4.363616 15 H s
39 -3.527738 2 C s 126 3.523925 5 C s
170 3.166257 6 C dxy 97 -3.029996 4 C s
85 -2.804774 3 C dyy 83 2.749373 3 C dxy
Vector 301 Occ=0.000000D+00 E= 4.621335D+00
MO Center= 4.8D-01, -4.1D-01, -7.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.208496 4 C dxy 97 3.089247 4 C s
213 2.832501 8 N s 341 -2.366461 14 H s
169 -2.034354 6 C dxx 180 2.035534 7 C s
143 1.920160 5 C dyy 184 -1.923010 7 C s
198 1.796748 7 C dxx 172 -1.637383 6 C dyy
Vector 302 Occ=0.000000D+00 E= 4.694678D+00
MO Center= -5.8D-02, 3.9D-01, 2.1D-04, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.224549 4 C s 184 -3.356028 7 C s
68 -3.233125 3 C s 127 3.244551 5 C px
341 -3.140635 14 H s 112 2.847382 4 C dxy
331 2.746066 13 H s 155 2.682417 6 C s
114 2.596684 4 C dyy 40 2.566750 2 C px
Vector 303 Occ=0.000000D+00 E= 4.757945D+00
MO Center= 2.3D-01, -4.9D-01, -3.8D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.203972 5 C s 184 4.016224 7 C s
213 -4.005343 8 N s 157 -3.061721 6 C py
97 -2.671131 4 C s 39 -2.380933 2 C s
68 2.164797 3 C s 186 1.984548 7 C py
127 -1.974104 5 C px 43 1.822862 2 C s
Vector 304 Occ=0.000000D+00 E= 4.794504D+00
MO Center= 8.9D-01, -1.7D+00, -1.5D-01, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.585952 7 C s 156 3.442487 6 C px
126 -2.536132 5 C s 128 2.145959 5 C py
39 -2.030434 2 C s 185 2.027434 7 C px
225 1.544339 8 N dyz 231 -1.496952 8 N dyz
40 -1.465807 2 C px 68 1.366354 3 C s
Vector 305 Occ=0.000000D+00 E= 4.823398D+00
MO Center= 1.0D-01, -5.1D-02, -2.1D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 2.982808 7 C dxy 43 2.925719 2 C s
170 2.723025 6 C dxy 102 2.570922 4 C px
72 2.378241 3 C s 351 -1.958132 15 H s
39 1.807514 2 C s 132 -1.795809 5 C py
157 1.731303 6 C py 41 -1.718821 2 C py
Vector 306 Occ=0.000000D+00 E= 4.879581D+00
MO Center= 4.2D-01, -4.6D-01, -6.7D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.272303 3 C s 126 1.185844 5 C s
155 -0.991682 6 C s 130 -0.966832 5 C s
102 0.920837 4 C px 299 0.880654 11 O pz
68 0.843681 3 C s 133 -0.792090 5 C pz
9 0.775789 1 O pz 295 -0.706603 11 O pz
Vector 307 Occ=0.000000D+00 E= 4.911570D+00
MO Center= -2.0D+00, 2.5D-01, 2.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.369562 1 O pz 275 1.347458 10 O s
72 -1.272540 3 C s 246 -1.264686 9 O s
5 -1.087428 1 O pz 218 1.059337 8 N px
46 -1.011846 2 C pz 13 -0.995723 1 O pz
132 0.873012 5 C py 102 -0.837673 4 C px
Vector 308 Occ=0.000000D+00 E= 4.925736D+00
MO Center= 1.2D+00, -1.5D+00, -5.7D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.542002 8 N px 275 1.470895 10 O s
43 -1.389831 2 C s 101 1.354621 4 C s
246 -1.052842 9 O s 102 -0.995181 4 C px
126 -0.998443 5 C s 219 0.963110 8 N py
132 0.930935 5 C py 157 0.894598 6 C py
Vector 309 Occ=0.000000D+00 E= 4.929031D+00
MO Center= 9.8D-01, -1.9D+00, -3.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.826385 3 C s 217 3.464705 8 N s
130 -3.324662 5 C s 246 -2.294773 9 O s
160 -2.275474 6 C px 161 2.249135 6 C py
132 -2.216933 5 C py 159 -2.078204 6 C s
102 1.965919 4 C px 73 1.922494 3 C px
Vector 310 Occ=0.000000D+00 E= 4.950103D+00
MO Center= 1.6D+00, -1.1D+00, -4.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.996254 3 C s 130 -3.271698 5 C s
101 3.196360 4 C s 132 -2.477056 5 C py
159 -2.435640 6 C s 217 2.198768 8 N s
275 -2.032267 10 O s 43 -1.922523 2 C s
45 -1.704085 2 C py 188 -1.704848 7 C s
Vector 311 Occ=0.000000D+00 E= 4.980913D+00
MO Center= -9.4D-01, -2.0D-01, 1.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.131372 2 C s 101 -1.793398 4 C s
54 1.775607 2 C dxy 64 -1.493646 3 C s
190 -1.464074 7 C py 182 1.403717 7 C py
73 1.318777 3 C px 85 -1.324727 3 C dyy
37 1.281881 2 C py 112 1.247904 4 C dxy
Vector 312 Occ=0.000000D+00 E= 5.011204D+00
MO Center= 7.6D-01, -1.0D+00, -1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -3.513145 8 N s 170 3.441714 6 C dxy
213 2.464875 8 N s 157 2.188786 6 C py
199 2.094452 7 C dxy 246 1.996746 9 O s
72 1.984947 3 C s 83 -1.941482 3 C dxy
43 1.866546 2 C s 351 -1.752977 15 H s
Vector 313 Occ=0.000000D+00 E= 5.019959D+00
MO Center= -2.2D-01, 1.3D+00, 4.9D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.725999 3 C dxy 112 2.678473 4 C dxy
72 2.410421 3 C s 184 -2.115169 7 C s
130 -1.954946 5 C s 102 1.904555 4 C px
341 -1.846165 14 H s 331 1.807138 13 H s
132 -1.749241 5 C py 85 -1.739746 3 C dyy
Vector 314 Occ=0.000000D+00 E= 5.145274D+00
MO Center= 1.6D-01, 4.2D-01, -3.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -3.706671 8 N s 170 3.640710 6 C dxy
141 -3.129605 5 C dxy 124 3.106720 5 C py
184 2.972705 7 C s 126 2.917457 5 C s
155 -2.858068 6 C s 199 2.559245 7 C dxy
156 2.354625 6 C px 128 2.204584 5 C py
Vector 315 Occ=0.000000D+00 E= 5.168173D+00
MO Center= 1.0D-01, -7.3D-01, -1.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.267969 8 N s 126 -3.834051 5 C s
217 -3.439945 8 N s 169 -3.268179 6 C dxx
184 -3.174144 7 C s 155 2.966915 6 C s
151 -2.831426 6 C s 157 2.634601 6 C py
97 2.369871 4 C s 54 -2.259825 2 C dxy
Vector 316 Occ=0.000000D+00 E= 5.342720D+00
MO Center= 1.1D+00, -1.8D+00, -2.9D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.724338 5 C s 213 -3.402362 8 N s
157 -3.355410 6 C py 228 3.234710 8 N dxy
155 -2.714780 6 C s 215 -2.618712 8 N py
184 2.587693 7 C s 151 1.942779 6 C s
156 1.890043 6 C px 172 1.848846 6 C dyy
Vector 317 Occ=0.000000D+00 E= 5.368403D+00
MO Center= 7.6D-01, -1.8D+00, -4.2D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.981092 7 C s 170 -2.413179 6 C dxy
169 2.324823 6 C dxx 127 -1.921606 5 C px
180 -1.892017 7 C s 230 -1.854791 8 N dyy
155 -1.809444 6 C s 97 -1.731993 4 C s
157 -1.738890 6 C py 227 1.725646 8 N dxx
Vector 318 Occ=0.000000D+00 E= 5.588028D+00
MO Center= -2.0D+00, 8.5D-01, 2.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.428073 7 C s 40 -2.101681 2 C px
53 -1.919932 2 C dxx 83 -1.534495 3 C dxy
199 1.517371 7 C dxy 8 1.500166 1 O py
331 -1.249963 13 H s 39 -1.222401 2 C s
127 1.147459 5 C px 68 1.119360 3 C s
Vector 319 Occ=0.000000D+00 E= 5.661446D+00
MO Center= 1.1D+00, 8.3D-01, -1.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.924090 6 C s 184 -5.888766 7 C s
126 -4.306840 5 C s 157 3.796428 6 C py
127 3.716056 5 C px 97 3.504128 4 C s
39 3.145918 2 C s 186 -3.065618 7 C py
68 -2.983787 3 C s 170 -2.707328 6 C dxy
Vector 320 Occ=0.000000D+00 E= 6.014569D+00
MO Center= -8.0D-01, 7.3D-01, 1.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.262495 3 C s 101 3.626131 4 C s
130 -2.887477 5 C s 43 -2.629077 2 C s
155 -2.273755 6 C s 132 -2.079779 5 C py
127 -1.921190 5 C px 45 -1.905050 2 C py
97 -1.876082 4 C s 213 -1.818951 8 N s
Vector 321 Occ=0.000000D+00 E= 6.079378D+00
MO Center= -1.6D-01, 4.2D-01, 2.2D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.982578 3 C s 112 -2.914696 4 C dxy
83 -2.899279 3 C dxy 97 -2.817045 4 C s
199 2.508219 7 C dxy 56 2.342492 2 C dyy
184 2.273087 7 C s 143 -2.141289 5 C dyy
170 2.111411 6 C dxy 156 1.774077 6 C px
Vector 322 Occ=0.000000D+00 E= 6.093726D+00
MO Center= 1.1D+00, -1.5D+00, -1.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.035492 4 C s 184 -2.830119 7 C s
155 2.611852 6 C s 170 -2.594888 6 C dxy
126 -2.445267 5 C s 143 2.454235 5 C dyy
68 -2.334228 3 C s 39 2.169981 2 C s
112 1.977181 4 C dxy 213 -1.941720 8 N s
Vector 323 Occ=0.000000D+00 E= 6.268082D+00
MO Center= 1.1D+00, -2.1D+00, -2.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 1.710470 8 N px 212 -1.573087 8 N pz
258 1.335631 9 O dxz 246 -1.320575 9 O s
275 1.295128 10 O s 239 1.262265 9 O px
269 1.015249 10 O py 231 1.003568 8 N dyz
289 -0.990814 10 O dyz 241 -0.971006 9 O pz
Vector 324 Occ=0.000000D+00 E= 6.625586D+00
MO Center= 1.0D+00, -2.3D+00, -6.8D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -1.347900 7 C s 39 1.254303 2 C s
157 1.257094 6 C py 126 -1.226053 5 C s
213 1.134751 8 N s 186 -0.836012 7 C py
254 0.783582 9 O dyz 97 0.766777 4 C s
127 0.763086 5 C px 251 0.757314 9 O dxy
Vector 325 Occ=0.000000D+00 E= 6.664831D+00
MO Center= 1.3D+00, -2.1D+00, -3.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.570331 3 C s 130 -1.307744 5 C s
254 -1.165505 9 O dyz 156 1.144003 6 C px
126 -0.991292 5 C s 102 0.880060 4 C px
251 -0.883419 9 O dxy 132 -0.869241 5 C py
184 0.864825 7 C s 283 -0.790127 10 O dyz
Vector 326 Occ=0.000000D+00 E= 6.703438D+00
MO Center= 1.3D+00, -2.1D+00, -3.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.807754 8 N s 213 1.248466 8 N s
157 1.182915 6 C py 72 -1.131969 3 C s
156 -1.026901 6 C px 184 -0.911237 7 C s
253 -0.753904 9 O dyy 161 0.745508 6 C py
215 0.735765 8 N py 281 0.734653 10 O dxz
Vector 327 Occ=0.000000D+00 E= 6.710240D+00
MO Center= 1.0D+00, -2.3D+00, -5.5D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.121306 7 C s 39 -1.667640 2 C s
72 -1.136352 3 C s 280 1.078886 10 O dxy
214 -1.055690 8 N px 242 0.994270 9 O s
186 0.947791 7 C py 216 0.940716 8 N pz
126 -0.904549 5 C s 271 -0.892158 10 O s
Vector 328 Occ=0.000000D+00 E= 6.735529D+00
MO Center= -1.3D+00, 6.7D-01, 2.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.594883 1 O dyz 312 1.106754 11 O dyz
28 -0.966738 1 O dyz 318 -0.671317 11 O dyz
72 0.432438 3 C s 57 0.355061 2 C dyz
102 0.335346 4 C px 130 -0.334350 5 C s
217 0.309318 8 N s 132 -0.300679 5 C py
Vector 329 Occ=0.000000D+00 E= 6.756352D+00
MO Center= 4.9D-01, 7.1D-01, -4.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
312 1.577248 11 O dyz 22 -1.137734 1 O dyz
318 -0.981709 11 O dyz 72 0.776043 3 C s
28 0.706046 1 O dyz 130 -0.578587 5 C s
144 0.492484 5 C dyz 132 -0.477393 5 C py
102 0.465760 4 C px 57 -0.388905 2 C dyz
Vector 330 Occ=0.000000D+00 E= 6.800506D+00
MO Center= -2.0D+00, 7.2D-01, 2.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.711953 1 O dxz 26 -1.132784 1 O dxz
310 -0.895980 11 O dxz 55 -0.625646 2 C dxz
316 0.591363 11 O dxz 142 0.326100 5 C dxz
184 0.296183 7 C s 13 -0.271267 1 O pz
155 -0.229501 6 C s 18 0.227487 1 O dxx
Vector 331 Occ=0.000000D+00 E= 6.818208D+00
MO Center= 1.2D+00, -1.8D+00, -1.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.918218 2 C s 170 -0.845735 6 C dxy
283 -0.818302 10 O dyz 280 -0.789054 10 O dxy
184 -0.733714 7 C s 213 0.714962 8 N s
310 0.702946 11 O dxz 289 0.616854 10 O dyz
250 -0.602441 9 O dxx 199 -0.563540 7 C dxy
Vector 332 Occ=0.000000D+00 E= 6.823259D+00
MO Center= 1.2D+00, 2.5D-01, -1.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 1.578787 11 O dxz 316 -1.077603 11 O dxz
20 0.829671 1 O dxz 142 -0.745861 5 C dxz
26 -0.569123 1 O dxz 170 0.561735 6 C dxy
155 0.400999 6 C s 199 0.399010 7 C dxy
72 0.377425 3 C s 55 -0.372816 2 C dxz
Vector 333 Occ=0.000000D+00 E= 6.861525D+00
MO Center= 1.1D+00, -2.2D+00, -1.7D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.250976 5 C s 156 -2.147646 6 C px
184 -1.849499 7 C s 128 -1.423724 5 C py
157 -1.419245 6 C py 72 1.115788 3 C s
185 -1.074092 7 C px 101 0.894619 4 C s
214 0.877848 8 N px 280 0.761694 10 O dxy
Vector 334 Occ=0.000000D+00 E= 6.907625D+00
MO Center= 1.2D+00, -2.2D+00, -2.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.958615 7 C s 156 1.610871 6 C px
126 -1.026924 5 C s 128 0.927219 5 C py
251 -0.908452 9 O dxy 185 0.878409 7 C px
281 -0.862542 10 O dxz 101 -0.744300 4 C s
157 0.722186 6 C py 254 0.723608 9 O dyz
Vector 335 Occ=0.000000D+00 E= 7.045224D+00
MO Center= 1.2D+00, -2.2D+00, -2.0D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.291114 8 N s 157 1.794682 6 C py
215 1.754896 8 N py 184 -1.138887 7 C s
251 -1.079967 9 O dxy 126 -1.028307 5 C s
257 1.007772 9 O dxy 156 -0.940421 6 C px
186 -0.922504 7 C py 39 0.865848 2 C s
Vector 336 Occ=0.000000D+00 E= 7.103525D+00
MO Center= -1.5D+00, 6.9D-01, 2.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.057517 1 O s 101 -2.601595 4 C s
72 -2.448436 3 C s 300 2.137979 11 O s
54 1.876279 2 C dxy 43 1.792730 2 C s
12 1.653439 1 O py 184 -1.639169 7 C s
130 1.446716 5 C s 141 -1.362602 5 C dxy
Vector 337 Occ=0.000000D+00 E= 7.158062D+00
MO Center= 6.5D-01, 6.8D-01, -7.4D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.213630 11 O s 155 -3.415889 6 C s
72 -2.886073 3 C s 184 2.776788 7 C s
10 -2.445335 1 O s 141 -2.179713 5 C dxy
302 1.951084 11 O py 130 1.917363 5 C s
132 1.915249 5 C py 98 1.788443 4 C px
Vector 338 Occ=0.000000D+00 E= 7.238791D+00
MO Center= -1.6D-01, -9.0D-01, -1.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.078667 1 O s 242 3.397713 9 O s
271 -2.324119 10 O s 72 -1.942653 3 C s
68 -1.854097 3 C s 214 -1.824012 8 N px
40 1.714919 2 C px 216 1.570528 8 N pz
35 -1.494504 2 C s 130 1.366767 5 C s
Vector 339 Occ=0.000000D+00 E= 7.240434D+00
MO Center= -8.1D-02, -7.3D-01, 1.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.037273 1 O s 300 4.009938 11 O s
271 3.176399 10 O s 72 -2.840951 3 C s
127 -2.311206 5 C px 101 -2.024350 4 C s
213 -1.994348 8 N s 130 1.977869 5 C s
126 1.955941 5 C s 155 -1.906540 6 C s
Vector 340 Occ=0.000000D+00 E= 7.254957D+00
MO Center= 4.0D-01, 4.0D-01, -1.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 -4.538750 11 O s 10 4.130718 1 O s
68 -3.840814 3 C s 155 3.850625 6 C s
97 3.797103 4 C s 184 -3.688477 7 C s
39 2.397840 2 C s 35 -2.192462 2 C s
126 -2.115168 5 C s 122 2.090926 5 C s
Vector 341 Occ=0.000000D+00 E= 7.281359D+00
MO Center= 1.3D+00, -1.6D+00, -1.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.178348 11 O s 127 -3.632350 5 C px
97 -3.367273 4 C s 126 3.184576 5 C s
157 -3.107223 6 C py 217 -3.049431 8 N s
271 -3.029379 10 O s 184 2.953005 7 C s
242 -2.646435 9 O s 215 -2.520811 8 N py
Vector 342 Occ=0.000000D+00 E= 7.357077D+00
MO Center= -1.6D+00, 7.0D-01, 2.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.109747 1 O px 127 -1.899700 5 C px
40 1.870820 2 C px 68 -1.784072 3 C s
53 -1.630319 2 C dxx 97 -1.511233 4 C s
10 1.482989 1 O s 126 1.460308 5 C s
301 -1.443102 11 O px 43 -1.406567 2 C s
Vector 343 Occ=0.000000D+00 E= 7.374606D+00
MO Center= 8.0D-01, 6.0D-01, -1.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.220045 4 C s 68 -2.681689 3 C s
72 -2.543776 3 C s 43 -2.238329 2 C s
127 2.234857 5 C px 130 2.153723 5 C s
102 -2.096300 4 C px 301 2.058244 11 O px
184 -1.959142 7 C s 73 -1.818760 3 C px
Vector 344 Occ=0.000000D+00 E= 8.475096D+00
MO Center= -4.8D-01, 1.1D+00, 7.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.810602 3 C s 39 3.376610 2 C s
93 3.291833 4 C s 180 2.944117 7 C s
122 2.660628 5 C s 217 -2.468920 8 N s
35 2.431944 2 C s 126 2.393203 5 C s
97 2.375229 4 C s 155 2.336306 6 C s
Vector 345 Occ=0.000000D+00 E= 8.582453D+00
MO Center= -4.4D-01, 7.8D-01, 7.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.186496 2 C s 126 -4.053656 5 C s
93 -3.556260 4 C s 180 3.532475 7 C s
35 3.332255 2 C s 122 -3.196174 5 C s
52 -1.751303 2 C dzz 47 -1.740004 2 C dxx
140 1.737894 5 C dxx 50 -1.719288 2 C dyy
Vector 346 Occ=0.000000D+00 E= 8.588223D+00
MO Center= -3.0D-01, 5.7D-01, 4.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.097353 6 C s 155 3.799514 6 C s
64 -3.611757 3 C s 217 -2.881171 8 N s
180 2.775303 7 C s 68 -2.685906 3 C s
122 2.178378 5 C s 168 -2.002423 6 C dzz
163 -1.978215 6 C dxx 166 -1.981047 6 C dyy
Vector 347 Occ=0.000000D+00 E= 8.788274D+00
MO Center= -4.3D-01, 7.5D-01, 6.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.330483 5 C s 39 5.627192 2 C s
155 -4.430381 6 C s 68 -3.696080 3 C s
35 3.176720 2 C s 122 2.909117 5 C s
151 -2.297867 6 C s 53 -2.179618 2 C dxx
64 -2.176264 3 C s 97 -2.103502 4 C s
Vector 348 Occ=0.000000D+00 E= 8.805947D+00
MO Center= -4.1D-01, 8.5D-01, 6.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.703613 4 C s 184 5.398206 7 C s
68 -4.472600 3 C s 155 -3.990602 6 C s
180 3.151342 7 C s 93 3.096200 4 C s
43 2.694886 2 C s 64 -2.474579 3 C s
101 -2.357335 4 C s 151 -2.320405 6 C s
Vector 349 Occ=0.000000D+00 E= 8.929641D+00
MO Center= -4.5D-01, 6.9D-01, 7.1D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.713948 7 C s 39 7.535383 2 C s
155 7.531570 6 C s 126 -7.346649 5 C s
97 7.224186 4 C s 68 -7.052247 3 C s
180 -2.199699 7 C s 151 1.966763 6 C s
93 1.882221 4 C s 64 -1.840951 3 C s
Vector 350 Occ=0.000000D+00 E= 1.258438D+01
MO Center= 9.2D-01, -1.7D+00, -1.5D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 6.866324 8 N s 213 6.874129 8 N s
221 -3.219307 8 N dxx 224 -3.228691 8 N dyy
226 -3.234926 8 N dzz 227 -2.642766 8 N dxx
230 -2.615513 8 N dyy 232 -2.591891 8 N dzz
205 -1.849425 8 N s 217 -1.166424 8 N s
Vector 351 Occ=0.000000D+00 E= 1.759684D+01
MO Center= -1.6D+00, -2.4D-01, 2.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.070606 1 O s 10 5.416805 1 O s
267 -3.164934 10 O s 217 -2.978047 8 N s
238 -2.885369 9 O s 271 -2.809500 10 O s
18 -2.650166 1 O dxx 242 -2.652421 9 O s
21 -2.637188 1 O dyy 23 -2.648210 1 O dzz
Vector 352 Occ=0.000000D+00 E= 1.762333D+01
MO Center= -2.7D-01, -1.2D+00, -2.1D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.724319 8 N s 238 4.522642 9 O s
6 4.461673 1 O s 242 4.188575 9 O s
267 4.169223 10 O s 10 3.981038 1 O s
271 3.877631 10 O s 246 -3.365404 9 O s
275 -3.134598 10 O s 72 3.033065 3 C s
Vector 353 Occ=0.000000D+00 E= 1.765430D+01
MO Center= 2.2D+00, 6.4D-01, -2.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 7.323471 11 O s 300 7.192292 11 O s
126 3.930054 5 C s 155 -3.286953 6 C s
308 -3.242565 11 O dxx 313 -3.235205 11 O dzz
311 -3.216739 11 O dyy 97 -3.080658 4 C s
317 -2.785552 11 O dyy 319 -2.787116 11 O dzz
Vector 354 Occ=0.000000D+00 E= 1.782161D+01
MO Center= 1.2D+00, -2.2D+00, -2.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.460239 9 O s 275 -6.471944 10 O s
271 5.756403 10 O s 242 -5.726943 9 O s
238 -5.237688 9 O s 267 5.243573 10 O s
218 -3.254689 8 N px 220 2.953347 8 N pz
250 2.347534 9 O dxx 253 2.341256 9 O dyy
Vector 355 Occ=0.000000D+00 E= 3.454064D+01
MO Center= -4.4D-01, 1.1D+00, 7.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.499161 4 C s 39 4.101827 2 C s
64 3.442199 3 C s 155 3.438528 6 C s
93 3.282840 4 C s 180 2.920636 7 C s
101 -2.867319 4 C s 43 2.709413 2 C s
217 -2.646238 8 N s 89 -2.496508 4 C s
Vector 356 Occ=0.000000D+00 E= 3.548586D+01
MO Center= -8.8D-01, 1.2D+00, 1.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.824158 3 C s 184 -5.584054 7 C s
97 -4.841912 4 C s 64 4.064191 3 C s
155 3.490954 6 C s 60 -3.371924 3 C s
43 -2.961380 2 C s 85 -2.812409 3 C dyy
180 -2.788426 7 C s 176 2.485597 7 C s
Vector 357 Occ=0.000000D+00 E= 3.563749D+01
MO Center= -7.2D-01, 1.2D+00, 1.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.957787 2 C s 97 -4.258739 4 C s
126 3.892439 5 C s 35 3.589346 2 C s
93 -3.374893 4 C s 31 -3.128631 2 C s
68 -2.974844 3 C s 53 -2.607310 2 C dxx
89 2.590111 4 C s 184 -2.338551 7 C s
Vector 358 Occ=0.000000D+00 E= 3.571042D+01
MO Center= 1.2D-01, 4.1D-01, -7.3D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.645342 5 C s 155 -5.272287 6 C s
180 -4.088768 7 C s 122 3.533156 5 C s
118 -3.081653 5 C s 93 2.753326 4 C s
176 2.607501 7 C s 143 -2.493255 5 C dyy
140 -2.472057 5 C dxx 145 -2.113025 5 C dzz
Vector 359 Occ=0.000000D+00 E= 3.587370D+01
MO Center= -2.7D-01, 2.4D-01, 3.8D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.982240 6 C s 39 4.658537 2 C s
151 -4.466510 6 C s 35 3.420040 2 C s
147 3.260540 6 C s 122 -3.041573 5 C s
217 2.722801 8 N s 172 2.576941 6 C dyy
31 -2.515828 2 C s 169 2.088451 6 C dxx
Vector 360 Occ=0.000000D+00 E= 3.630213D+01
MO Center= -3.1D-01, 5.1D-01, 4.9D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.881134 6 C s 126 4.570756 5 C s
184 4.545964 7 C s 39 -3.686650 2 C s
97 -3.378504 4 C s 180 3.285091 7 C s
151 -3.246694 6 C s 122 2.875154 5 C s
68 2.803466 3 C s 93 -2.764619 4 C s
Vector 361 Occ=0.000000D+00 E= 5.060844D+01
MO Center= 9.2D-01, -1.7D+00, -1.5D-01, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.824745 8 N s 209 5.563129 8 N s
205 -4.501729 8 N s 230 -2.739371 8 N dyy
227 -2.716934 8 N dxx 204 2.647895 8 N s
226 -2.652987 8 N dzz 232 -2.647709 8 N dzz
221 -2.630472 8 N dxx 224 -2.631478 8 N dyy
Vector 362 Occ=0.000000D+00 E= 6.692748D+01
MO Center= 7.9D-01, -2.0D+00, -1.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.045192 8 N s 271 4.796797 10 O s
242 4.671246 9 O s 275 -3.953674 10 O s
246 -3.896669 9 O s 267 3.602143 10 O s
238 3.492480 9 O s 263 -3.002570 10 O s
234 -2.910315 9 O s 72 2.848518 3 C s
Vector 363 Occ=0.000000D+00 E= 6.710926D+01
MO Center= -2.4D+00, 5.0D-01, 3.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.335440 1 O s 6 4.839757 1 O s
2 -4.012443 1 O s 217 3.136251 8 N s
14 -3.068793 1 O s 43 2.799757 2 C s
39 2.607477 2 C s 1 2.493169 1 O s
24 -2.394414 1 O dxx 27 -2.349639 1 O dyy
Vector 364 Occ=0.000000D+00 E= 6.735580D+01
MO Center= 2.0D+00, 7.3D-01, -2.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.422915 11 O s 296 4.986790 11 O s
126 4.506276 5 C s 292 -4.219649 11 O s
155 -3.882872 6 C s 97 -3.796840 4 C s
127 -3.186117 5 C px 68 3.103944 3 C s
184 2.998136 7 C s 304 -2.831550 11 O s
Vector 365 Occ=0.000000D+00 E= 6.769583D+01
MO Center= 1.1D+00, -2.2D+00, -1.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -7.384369 10 O s 246 7.227469 9 O s
271 6.019713 10 O s 242 -5.926649 9 O s
218 -3.711429 8 N px 267 3.666847 10 O s
238 -3.607720 9 O s 220 3.371807 8 N pz
263 -3.144023 10 O s 234 3.094241 9 O s
center of mass
--------------
x = 0.04151429 y = -0.10069987 z = -0.00856272
moments of inertia (a.u.)
------------------
1383.619508159280 457.905840266199 262.078121698944
457.905840266199 1618.787770908075 -54.131448265438
262.078121698944 -54.131448265438 2839.519193631306
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 -0.706198 -0.415406 -0.415406 0.124614
1 0 1 0 2.622038 1.563585 1.563585 -0.505132
1 0 0 1 0.173089 0.101644 0.101644 -0.030200
2 2 0 0 -43.851477 -429.096161 -429.096161 814.340846
2 1 1 0 2.354343 117.088653 117.088653 -231.822963
2 1 0 1 1.008986 68.864747 68.864747 -136.720509
2 0 2 0 -43.825641 -369.634030 -369.634030 695.442420
2 0 1 1 0.559899 -13.781807 -13.781807 28.123514
2 0 0 2 -48.768480 -45.118172 -45.118172 41.467864
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 369
number of shells: 151
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 18.0 434
C 0.70 49 15.0 434
N 0.65 49 16.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 764
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.995505 1.367547 0.822324 0.000031 0.000062 0.000018
2 C -3.426564 1.482838 0.483976 -0.000140 0.000129 0.000036
3 C -2.085478 3.760446 0.312752 -0.000006 -0.000022 -0.000050
4 C 0.522920 3.740746 -0.032319 -0.000062 0.000007 -0.000049
5 C 1.878631 1.474545 -0.248019 0.000104 0.000073 0.000097
6 C 0.491828 -0.794260 -0.076236 0.000013 0.000102 0.000098
7 C -2.115936 -0.793141 0.312537 0.000087 -0.000119 -0.000056
8 N 1.734725 -3.278361 -0.288965 0.000053 -0.000216 0.000013
9 O 3.610291 -3.437090 -1.665852 -0.000004 0.000080 -0.000232
10 O 0.777635 -5.051117 0.903209 -0.000001 0.000105 0.000191
11 O 4.436763 1.430878 -0.534949 0.000023 0.000051 -0.000023
12 H -6.663099 3.073144 0.913853 0.000068 -0.000138 0.000007
13 H -3.078284 5.564141 0.454690 -0.000007 0.000019 0.000010
14 H 1.547697 5.529337 -0.139146 0.000017 0.000035 -0.000033
15 H -3.104226 -2.588942 0.475380 -0.000135 -0.000041 -0.000096
16 H 5.053581 3.156929 -0.426232 -0.000040 -0.000127 0.000069
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 62.32 |
----------------------------------------
| WALL | 0.04 | 62.39 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -586.75596640 -4.1D-06 0.00015 0.00005 0.00148 0.00423 1619.7
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.37252 -0.00009
2 Stretch 1 12 0.97045 -0.00015
3 Stretch 2 3 1.40160 0.00003
4 Stretch 2 7 1.39277 0.00007
5 Stretch 3 4 1.39237 0.00004
6 Stretch 3 13 1.09210 0.00002
7 Stretch 4 5 1.40208 0.00006
8 Stretch 4 14 1.09229 0.00004
9 Stretch 5 6 1.41006 0.00002
10 Stretch 5 11 1.36239 -0.00002
11 Stretch 6 7 1.39522 0.00004
12 Stretch 6 8 1.47419 0.00005
13 Stretch 7 15 1.08812 0.00009
14 Stretch 8 9 1.23410 0.00013
15 Stretch 8 10 1.23877 0.00002
16 Stretch 11 16 0.97166 -0.00013
17 Bend 1 2 3 123.24048 0.00004
18 Bend 1 2 7 117.59852 -0.00004
19 Bend 2 1 12 109.00976 -0.00001
20 Bend 2 3 4 120.26375 0.00000
21 Bend 2 3 13 120.23362 0.00000
22 Bend 2 7 6 120.16519 -0.00003
23 Bend 2 7 15 120.71201 -0.00003
24 Bend 3 2 7 119.16079 0.00001
25 Bend 3 4 5 121.62256 -0.00000
26 Bend 3 4 14 119.50286 0.00000
27 Bend 4 3 13 119.50238 -0.00000
28 Bend 4 5 6 117.17509 -0.00000
29 Bend 4 5 11 122.14022 0.00006
30 Bend 5 4 14 118.87458 -0.00000
31 Bend 5 6 7 121.59462 0.00002
32 Bend 5 6 8 121.47422 -0.00002
33 Bend 5 11 16 108.13407 -0.00000
34 Bend 6 5 11 120.65557 -0.00006
35 Bend 6 7 15 119.12271 0.00006
36 Bend 6 8 9 117.68335 -0.00005
37 Bend 6 8 10 116.99869 -0.00006
38 Bend 7 6 8 116.93069 -0.00000
39 Bend 9 8 10 125.30609 0.00011
40 Torsion 1 2 3 4 -179.97019 -0.00001
41 Torsion 1 2 3 13 0.21257 -0.00000
42 Torsion 1 2 7 6 178.86927 0.00001
43 Torsion 1 2 7 15 -1.02165 0.00003
44 Torsion 2 3 4 5 0.76148 -0.00001
45 Torsion 2 3 4 14 -179.24488 0.00000
46 Torsion 2 7 6 5 1.46961 -0.00001
47 Torsion 2 7 6 8 -178.77749 0.00000
48 Torsion 3 2 1 12 0.02063 -0.00001
49 Torsion 3 2 7 6 -1.29103 0.00002
50 Torsion 3 2 7 15 178.81805 0.00004
51 Torsion 3 4 5 6 -0.60008 0.00002
52 Torsion 3 4 5 11 -178.64817 0.00002
53 Torsion 4 3 2 7 0.19966 -0.00001
54 Torsion 4 5 6 7 -0.51255 -0.00001
55 Torsion 4 5 6 8 179.74575 -0.00002
56 Torsion 4 5 11 16 4.19959 0.00003
57 Torsion 5 4 3 13 -179.41995 -0.00001
58 Torsion 5 6 7 15 -178.63774 -0.00003
59 Torsion 5 6 8 9 -31.89161 -0.00009
60 Torsion 5 6 8 10 149.29470 -0.00009
61 Torsion 6 5 4 14 179.40625 0.00001
62 Torsion 6 5 11 16 -173.78184 0.00004
63 Torsion 7 2 1 12 179.85326 -0.00001
64 Torsion 7 2 3 13 -179.61758 -0.00001
65 Torsion 7 6 5 11 177.56618 -0.00001
66 Torsion 7 6 8 9 148.35517 -0.00010
67 Torsion 7 6 8 10 -30.45852 -0.00010
68 Torsion 8 6 5 11 -2.17552 -0.00002
69 Torsion 8 6 7 15 1.11516 -0.00001
70 Torsion 11 5 4 14 1.35816 0.00001
71 Torsion 13 3 4 14 0.57369 -0.00001
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 369
number of shells: 151
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 18.0 434
C 0.70 49 15.0 434
N 0.65 49 16.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 764
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.76382E-07
Largest S eigenvalue : 8.54467E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
6.76D-07 1.85D-06 6.23D-06 8.54D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Time after variat. SCF: 1623.4
Time prior to 1st pass: 1623.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250574
Stack Space remaining (MW): 62.26 62256852
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -586.7559571915 -1.18D+03 5.52D-05 8.17D-05 1652.2
d= 0,ls=0.0,diis 2 -586.7559689088 -1.17D-05 1.18D-05 2.31D-06 1681.1
d= 0,ls=0.0,diis 3 -586.7559680767 8.32D-07 7.84D-06 1.05D-05 1710.0
Total DFT energy = -586.755968076701
One electron energy = -1984.851912594210
Coulomb energy = 876.210390276905
Exchange-Corr. energy = -74.951613604786
Nuclear repulsion energy = 596.837167845391
Numeric. integr. density = 79.999992692672
Total iterative time = 86.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.881114D+01
MO Center= 2.3D+00, 7.6D-01, -2.8D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.553295 11 O s 292 0.461801 11 O s
300 0.047646 11 O s 126 0.029482 5 C s
155 -0.026209 6 C s
Vector 2 Occ=2.000000D+00 E=-1.880705D+01
MO Center= -3.2D+00, 7.2D-01, 4.3D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.553288 1 O s 2 0.461857 1 O s
10 0.043391 1 O s
Vector 3 Occ=2.000000D+00 E=-1.878273D+01
MO Center= 1.9D+00, -1.8D+00, -8.8D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.553239 9 O s 234 0.461892 9 O s
246 -0.054154 9 O s 242 0.048017 9 O s
217 0.036216 8 N s
Vector 4 Occ=2.000000D+00 E=-1.878167D+01
MO Center= 4.1D-01, -2.7D+00, 4.8D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.553242 10 O s 263 0.461889 10 O s
275 -0.053990 10 O s 271 0.047913 10 O s
217 0.036039 8 N s 72 0.028313 3 C s
Vector 5 Occ=2.000000D+00 E=-1.420967D+01
MO Center= 9.2D-01, -1.7D+00, -1.5D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.559855 8 N s 205 0.455965 8 N s
213 0.053899 8 N s 209 0.027301 8 N s
Vector 6 Occ=2.000000D+00 E=-9.984318D+00
MO Center= 9.9D-01, 7.8D-01, -1.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565883 5 C s 118 0.450588 5 C s
126 0.057510 5 C s 122 0.040760 5 C s
Vector 7 Occ=2.000000D+00 E=-9.973950D+00
MO Center= -1.8D+00, 7.8D-01, 2.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565873 2 C s 31 0.450627 2 C s
39 0.071253 2 C s 35 0.037127 2 C s
53 -0.025387 2 C dxx
Vector 8 Occ=2.000000D+00 E=-9.959675D+00
MO Center= 2.6D-01, -4.2D-01, -4.0D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565842 6 C s 147 0.450449 6 C s
155 0.061322 6 C s 151 0.037965 6 C s
217 -0.029019 8 N s 172 -0.025824 6 C dyy
Vector 9 Occ=2.000000D+00 E=-9.925940D+00
MO Center= -1.1D+00, 2.0D+00, 1.6D-01, r^2= 8.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.557888 3 C s 60 0.444417 3 C s
88 0.094030 4 C s 89 0.075003 4 C s
68 0.043741 3 C s 64 0.043023 3 C s
155 0.027678 6 C s
Vector 10 Occ=2.000000D+00 E=-9.924735D+00
MO Center= 2.4D-01, 2.0D+00, -1.2D-02, r^2= 8.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.557902 4 C s 89 0.444404 4 C s
59 -0.094123 3 C s 60 -0.074875 3 C s
97 0.046731 4 C s 93 0.040623 4 C s
184 0.031143 7 C s
Vector 11 Occ=2.000000D+00 E=-9.918359D+00
MO Center= -1.1D+00, -4.2D-01, 1.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565770 7 C s 176 0.450545 7 C s
180 0.046163 7 C s 101 -0.038907 4 C s
43 0.036328 2 C s 97 0.035557 4 C s
184 0.031776 7 C s
Vector 12 Occ=2.000000D+00 E=-1.128497D+00
MO Center= 1.0D+00, -2.0D+00, -1.8D-01, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.397928 8 N s 238 0.266079 9 O s
267 0.259450 10 O s 242 0.147472 9 O s
271 0.144567 10 O s 213 0.143358 8 N s
205 -0.139187 8 N s 204 -0.093463 8 N s
217 0.090300 8 N s 234 -0.090659 9 O s
Vector 13 Occ=2.000000D+00 E=-1.004559D+00
MO Center= 2.1D+00, 8.7D-01, -2.4D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.498830 11 O s 300 0.336215 11 O s
292 -0.168471 11 O s 126 0.159079 5 C s
122 0.144938 5 C s 155 -0.116004 6 C s
291 -0.110472 11 O s 127 -0.092952 5 C px
97 -0.088621 4 C s 360 0.085880 16 H s
Vector 14 Occ=2.000000D+00 E=-9.971879D-01
MO Center= -2.9D+00, 8.7D-01, 4.0D-01, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.504635 1 O s 10 0.331373 1 O s
2 -0.169950 1 O s 35 0.144933 2 C s
39 0.117382 2 C s 1 -0.111480 1 O s
320 0.087429 12 H s 184 -0.079596 7 C s
36 -0.072678 2 C px 68 -0.068129 3 C s
Vector 15 Occ=2.000000D+00 E=-9.656334D-01
MO Center= 1.1D+00, -2.0D+00, -1.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.355680 9 O s 267 -0.356552 10 O s
271 -0.234332 10 O s 242 0.231817 9 O s
210 0.145713 8 N px 212 -0.130437 8 N pz
234 -0.119529 9 O s 263 0.119978 10 O s
206 0.102008 8 N px 208 -0.091122 8 N pz
Vector 16 Occ=2.000000D+00 E=-8.152683D-01
MO Center= -2.2D-01, 4.4D-01, 3.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.265203 6 C s 180 0.207157 7 C s
93 0.178208 4 C s 122 0.178068 5 C s
64 0.175610 3 C s 35 0.157919 2 C s
296 -0.105416 11 O s 147 -0.095608 6 C s
6 -0.090291 1 O s 184 0.080494 7 C s
Vector 17 Occ=2.000000D+00 E=-7.431121D-01
MO Center= -3.9D-02, 3.2D-01, 7.1D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.258178 6 C s 64 0.246021 3 C s
93 0.223414 4 C s 211 -0.132360 8 N py
209 -0.129191 8 N s 267 0.123011 10 O s
35 0.121031 2 C s 238 0.116269 9 O s
217 0.114394 8 N s 271 0.097898 10 O s
Vector 18 Occ=2.000000D+00 E=-7.016966D-01
MO Center= -5.8D-01, 6.5D-01, 9.0D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.265011 2 C s 180 0.256406 7 C s
122 -0.241158 5 C s 93 -0.204864 4 C s
296 0.113790 11 O s 6 -0.110031 1 O s
184 0.101492 7 C s 176 -0.094732 7 C s
31 -0.091101 2 C s 43 -0.083966 2 C s
Vector 19 Occ=2.000000D+00 E=-6.471763D-01
MO Center= 8.3D-03, 2.2D-01, 2.1D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.263792 3 C s 122 -0.216992 5 C s
209 0.215449 8 N s 180 -0.155278 7 C s
267 -0.145398 10 O s 238 -0.141527 9 O s
153 -0.132770 6 C py 213 0.130586 8 N s
271 -0.127742 10 O s 211 0.126777 8 N py
Vector 20 Occ=2.000000D+00 E=-5.988556D-01
MO Center= 2.8D-01, 8.2D-01, -1.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.220716 4 C s 180 0.181182 7 C s
35 -0.175353 2 C s 122 -0.147813 5 C s
97 0.130044 4 C s 297 0.124452 11 O px
298 0.121548 11 O py 124 0.119812 5 C py
152 -0.107336 6 C px 361 0.100000 16 H s
Vector 21 Occ=2.000000D+00 E=-5.740026D-01
MO Center= -1.2D+00, 4.7D-01, 1.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.176665 8 N s 7 0.174403 1 O px
8 -0.137322 1 O py 151 -0.137876 6 C s
35 0.131235 2 C s 11 0.122316 1 O px
321 -0.122320 12 H s 93 0.120810 4 C s
3 0.119506 1 O px 64 -0.118840 3 C s
Vector 22 Occ=2.000000D+00 E=-5.271735D-01
MO Center= 5.7D-01, 5.4D-01, -6.9D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.214061 3 C s 130 -0.161397 5 C s
297 -0.162114 11 O px 102 0.154482 4 C px
123 0.151359 5 C px 184 0.136129 7 C s
298 -0.135553 11 O py 180 0.120725 7 C s
132 -0.116828 5 C py 209 -0.116603 8 N s
Vector 23 Occ=2.000000D+00 E=-5.084836D-01
MO Center= 1.7D-01, -6.2D-01, 3.1D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -0.201536 10 O s 267 -0.194869 10 O s
209 0.192777 8 N s 242 -0.169083 9 O s
238 -0.167904 9 O s 151 -0.152655 6 C s
297 -0.141489 11 O px 7 -0.138442 1 O px
101 -0.131398 4 C s 43 0.120063 2 C s
Vector 24 Occ=2.000000D+00 E=-4.883972D-01
MO Center= 3.3D-01, -3.5D-01, -9.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.203658 4 C s 72 0.178979 3 C s
210 0.176479 8 N px 212 0.159042 8 N pz
43 -0.147037 2 C s 241 0.127142 9 O pz
124 -0.118939 5 C py 65 0.115529 3 C px
206 0.114606 8 N px 37 -0.111251 2 C py
Vector 25 Occ=2.000000D+00 E=-4.745088D-01
MO Center= 3.9D-01, -6.3D-01, -8.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.200950 8 N pz 72 0.186479 3 C s
211 0.154324 8 N py 239 0.142181 9 O px
130 -0.132433 5 C s 208 0.131337 8 N pz
270 0.131633 10 O pz 216 0.121435 8 N pz
242 0.119765 9 O s 238 0.118247 9 O s
Vector 26 Occ=2.000000D+00 E=-4.636586D-01
MO Center= -1.6D-01, -7.4D-01, 1.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 0.202287 10 O s 267 0.180281 10 O s
212 -0.158415 8 N pz 269 -0.134276 10 O py
211 0.132498 8 N py 242 -0.110584 9 O s
36 0.109582 2 C px 7 -0.107809 1 O px
268 -0.104910 10 O px 331 -0.104798 13 H s
Vector 27 Occ=2.000000D+00 E=-4.525548D-01
MO Center= 5.0D-01, -7.7D-01, -1.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -0.204126 9 O s 210 0.201087 8 N px
238 -0.169564 9 O s 271 0.162725 10 O s
241 0.142738 9 O pz 269 -0.135002 10 O py
206 0.131270 8 N px 267 0.131691 10 O s
239 -0.127905 9 O px 65 -0.117152 3 C px
Vector 28 Occ=2.000000D+00 E=-4.187050D-01
MO Center= -2.3D-01, 1.1D+00, 5.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.206620 4 C py 341 0.188674 14 H s
91 0.144502 4 C py 182 0.142416 7 C py
340 0.142640 14 H s 351 -0.138416 15 H s
122 -0.117321 5 C s 64 -0.114123 3 C s
151 0.112319 6 C s 99 0.109448 4 C py
Vector 29 Occ=2.000000D+00 E=-4.034761D-01
MO Center= -5.0D-01, 5.4D-01, 5.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.177148 7 C px 152 0.164331 6 C px
177 -0.126912 7 C px 37 -0.124062 2 C py
331 0.119562 13 H s 7 -0.114974 1 O px
148 0.114986 6 C px 66 0.113927 3 C py
65 -0.097378 3 C px 122 0.091553 5 C s
Vector 30 Occ=2.000000D+00 E=-3.995451D-01
MO Center= -1.5D-01, 6.9D-01, 2.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
299 0.173742 11 O pz 125 0.172829 5 C pz
38 0.153726 2 C pz 9 0.145707 1 O pz
303 0.145783 11 O pz 13 0.123399 1 O pz
295 0.118090 11 O pz 96 0.114429 4 C pz
121 0.109862 5 C pz 67 0.108784 3 C pz
Vector 31 Occ=2.000000D+00 E=-3.875430D-01
MO Center= -7.7D-01, 4.0D-01, 1.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.188700 1 O py 10 -0.170160 1 O s
351 0.153231 15 H s 297 0.143971 11 O px
12 0.139646 1 O py 298 -0.136337 11 O py
6 -0.134065 1 O s 4 0.131708 1 O py
186 -0.127557 7 C py 182 -0.126640 7 C py
Vector 32 Occ=2.000000D+00 E=-3.712152D-01
MO Center= -6.0D-01, 7.7D-01, 9.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.239783 1 O pz 299 -0.227641 11 O pz
13 0.206169 1 O pz 303 -0.193975 11 O pz
38 0.172202 2 C pz 5 0.163340 1 O pz
295 -0.155012 11 O pz 125 -0.148530 5 C pz
34 0.111046 2 C pz 121 -0.096266 5 C pz
Vector 33 Occ=2.000000D+00 E=-3.464243D-01
MO Center= 5.1D-01, 9.4D-01, -4.9D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 0.231628 11 O py 101 -0.187005 4 C s
302 0.177715 11 O py 300 -0.175520 11 O s
72 -0.166986 3 C s 294 0.161171 11 O py
297 -0.157132 11 O px 94 -0.153745 4 C px
8 0.146282 1 O py 65 0.146132 3 C px
Vector 34 Occ=2.000000D+00 E=-3.380293D-01
MO Center= -1.4D+00, 8.4D-01, 2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.184687 1 O py 72 -0.178522 3 C s
37 -0.169231 2 C py 10 -0.158675 1 O s
66 0.155626 3 C py 41 -0.154716 2 C py
12 0.143423 1 O py 182 0.135572 7 C py
130 0.132077 5 C s 4 0.129292 1 O py
Vector 35 Occ=2.000000D+00 E=-2.984500D-01
MO Center= -3.6D-01, 6.4D-01, 5.9D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.242566 1 O pz 299 0.242291 11 O pz
13 0.215180 1 O pz 303 0.213810 11 O pz
5 0.165473 1 O pz 295 0.165158 11 O pz
154 -0.138072 6 C pz 183 -0.121430 7 C pz
96 -0.117011 4 C pz 67 -0.113914 3 C pz
Vector 36 Occ=2.000000D+00 E=-2.761980D-01
MO Center= 1.1D+00, -2.2D+00, -2.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.376076 3 C s 130 -0.297170 5 C s
241 0.248485 9 O pz 270 -0.248899 10 O pz
217 0.232719 8 N s 274 -0.218766 10 O pz
245 0.217065 9 O pz 159 -0.204712 6 C s
132 -0.201397 5 C py 239 0.191896 9 O px
Vector 37 Occ=2.000000D+00 E=-2.708248D-01
MO Center= -1.6D-01, 1.6D-01, 1.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.191963 3 C pz 96 0.188816 4 C pz
154 -0.182596 6 C pz 268 0.178615 10 O px
272 0.158929 10 O px 183 -0.151550 7 C pz
71 0.148560 3 C pz 100 0.146932 4 C pz
158 -0.143277 6 C pz 63 0.124177 3 C pz
Vector 38 Occ=2.000000D+00 E=-2.594273D-01
MO Center= 1.0D+00, -1.8D+00, -2.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.277228 9 O py 244 0.249238 9 O py
269 0.235460 10 O py 273 0.202174 10 O py
217 -0.197726 8 N s 236 0.193770 9 O py
265 0.166816 10 O py 153 0.120860 6 C py
268 -0.114298 10 O px 272 -0.112688 10 O px
Vector 39 Occ=2.000000D+00 E=-2.382205D-01
MO Center= 8.8D-01, -1.7D+00, -1.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.291425 9 O py 244 0.267925 9 O py
268 0.207009 10 O px 236 0.200297 9 O py
272 0.180736 10 O px 270 -0.161187 10 O pz
264 0.143840 10 O px 273 -0.140489 10 O py
274 -0.136779 10 O pz 269 -0.132385 10 O py
Vector 40 Occ=2.000000D+00 E=-2.102666D-01
MO Center= -4.5D-01, 7.0D-01, 6.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.205292 1 O pz 299 -0.195977 11 O pz
13 0.193333 1 O pz 38 -0.183945 2 C pz
303 -0.184752 11 O pz 125 0.181301 5 C pz
42 -0.166035 2 C pz 129 0.164232 5 C pz
5 0.140392 1 O pz 183 -0.135658 7 C pz
Vector 41 Occ=0.000000D+00 E=-1.207908D-01
MO Center= 6.2D-01, -1.2D+00, -1.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.327183 3 C s 216 -0.245201 8 N pz
212 -0.230089 8 N pz 130 -0.215702 5 C s
245 0.195228 9 O pz 274 0.188868 10 O pz
214 -0.185429 8 N px 241 0.184564 9 O pz
270 0.176502 10 O pz 210 -0.171729 8 N px
Vector 42 Occ=0.000000D+00 E=-6.396575D-02
MO Center= -7.5D-02, 5.4D-01, 2.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.438853 4 C pz 162 -0.339457 6 C pz
100 0.327698 4 C pz 191 0.317435 7 C pz
75 -0.299525 3 C pz 187 0.279700 7 C pz
96 0.237399 4 C pz 220 0.229166 8 N pz
217 -0.216966 8 N s 71 -0.212262 3 C pz
Vector 43 Occ=0.000000D+00 E=-4.134927D-02
MO Center= -2.0D-01, 1.3D+00, 2.1D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.620261 8 N s 343 -0.600440 14 H s
43 0.581618 2 C s 333 -0.566787 13 H s
130 0.402679 5 C s 161 0.396276 6 C py
74 0.390317 3 C py 101 -0.383177 4 C s
103 0.375593 4 C py 363 -0.373047 16 H s
Vector 44 Occ=0.000000D+00 E=-3.931768D-02
MO Center= -1.3D+00, 2.1D+00, 3.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.219404 2 C s 333 -1.073633 13 H s
343 -0.892494 14 H s 74 0.790441 3 C py
102 0.657759 4 C px 72 0.640768 3 C s
161 0.596936 6 C py 101 -0.563905 4 C s
323 -0.527161 12 H s 45 0.464761 2 C py
Vector 45 Occ=0.000000D+00 E=-3.459871D-02
MO Center= 1.3D-01, 2.3D+00, 9.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.697860 2 C s 101 -1.690136 4 C s
72 1.336843 3 C s 103 -1.173588 4 C py
343 1.108611 14 H s 130 -1.084829 5 C s
74 0.982732 3 C py 73 0.942888 3 C px
102 0.826144 4 C px 363 0.704467 16 H s
Vector 46 Occ=0.000000D+00 E=-9.168462D-03
MO Center= -3.4D-01, 2.7D+00, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.484345 4 C s 72 2.438064 3 C s
333 -1.748770 13 H s 343 -1.677148 14 H s
217 -1.061938 8 N s 43 -1.002404 2 C s
73 -0.901299 3 C px 323 0.846631 12 H s
102 0.822056 4 C px 363 0.785570 16 H s
Vector 47 Occ=0.000000D+00 E= 8.590838D-03
MO Center= -1.2D+00, -1.1D+00, 9.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 -3.639686 15 H s 43 3.354781 2 C s
190 -3.121067 7 C py 102 3.085504 4 C px
101 -2.913111 4 C s 161 2.792121 6 C py
217 2.443016 8 N s 132 -2.051069 5 C py
45 1.764833 2 C py 189 -1.718572 7 C px
Vector 48 Occ=0.000000D+00 E= 2.162155D-02
MO Center= -8.7D-01, 6.5D-01, 1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.905361 3 C s 130 -4.233449 5 C s
217 3.709769 8 N s 333 -3.575456 13 H s
102 3.240105 4 C px 74 2.796028 3 C py
353 2.479153 15 H s 159 -2.266868 6 C s
132 -2.249252 5 C py 161 1.895134 6 C py
Vector 49 Occ=0.000000D+00 E= 3.351730D-02
MO Center= -2.8D-01, 2.1D+00, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.912243 14 H s 103 -4.611331 4 C py
333 -3.946292 13 H s 72 3.458047 3 C s
101 -3.084637 4 C s 74 3.049327 3 C py
43 2.621069 2 C s 130 -2.029361 5 C s
363 -1.687129 16 H s 73 1.512516 3 C px
Vector 50 Occ=0.000000D+00 E= 3.839562D-02
MO Center= -5.4D-01, 1.6D+00, 3.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 1.303489 9 O s 72 1.146798 3 C s
162 -1.046675 6 C pz 220 0.933384 8 N pz
218 -0.898286 8 N px 275 -0.836083 10 O s
133 0.788311 5 C pz 343 0.744760 14 H s
43 0.732461 2 C s 75 0.694460 3 C pz
Vector 51 Occ=0.000000D+00 E= 5.548694D-02
MO Center= -1.9D-01, 9.6D-01, 2.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.291340 3 C s 130 -2.918921 5 C s
159 -2.254382 6 C s 101 2.112362 4 C s
217 1.874720 8 N s 160 -1.807649 6 C px
132 -1.716806 5 C py 43 -1.633501 2 C s
104 -1.617519 4 C pz 188 -1.568048 7 C s
Vector 52 Occ=0.000000D+00 E= 5.806463D-02
MO Center= -2.6D-01, -3.6D-01, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.999393 3 C s 130 -6.373753 5 C s
159 -4.209623 6 C s 102 3.864032 4 C px
132 -3.848545 5 C py 161 3.585270 6 C py
44 -3.544078 2 C px 160 -3.179021 6 C px
73 3.154703 3 C px 333 2.891662 13 H s
Vector 53 Occ=0.000000D+00 E= 6.178686D-02
MO Center= -8.8D-01, 2.1D+00, 2.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.275674 5 C s 43 2.190676 2 C s
323 -2.033856 12 H s 73 -2.016492 3 C px
343 -1.972054 14 H s 159 1.948677 6 C s
188 1.943368 7 C s 45 1.839189 2 C py
102 1.824177 4 C px 333 -1.741816 13 H s
Vector 54 Occ=0.000000D+00 E= 6.916683D-02
MO Center= 6.6D-01, 1.1D+00, -5.6D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.824643 4 C s 43 -4.768642 2 C s
44 -3.933906 2 C px 74 -3.492512 3 C py
102 -3.265634 4 C px 363 3.252835 16 H s
353 -2.898886 15 H s 73 -2.792765 3 C px
190 -2.573495 7 C py 323 -2.499875 12 H s
Vector 55 Occ=0.000000D+00 E= 7.183911D-02
MO Center= -3.2D-01, 4.5D-01, 1.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.959636 3 C s 102 1.888669 4 C px
132 -1.694239 5 C py 130 -1.665365 5 C s
75 -1.189379 3 C pz 343 -0.943412 14 H s
161 0.886318 6 C py 101 0.836489 4 C s
159 -0.834316 6 C s 133 0.813509 5 C pz
Vector 56 Occ=0.000000D+00 E= 8.097024D-02
MO Center= -9.6D-01, 1.5D+00, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.154460 3 C s 102 9.143956 4 C px
130 -8.657163 5 C s 132 -6.272585 5 C py
73 6.215534 3 C px 43 5.851334 2 C s
343 -5.260687 14 H s 159 -3.831299 6 C s
323 2.205579 12 H s 161 2.035605 6 C py
Vector 57 Occ=0.000000D+00 E= 9.255722D-02
MO Center= -8.9D-01, 2.5D+00, 4.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 -5.940280 13 H s 101 5.434951 4 C s
161 4.630882 6 C py 73 -3.956708 3 C px
217 3.757988 8 N s 74 3.467086 3 C py
43 -3.330173 2 C s 103 2.845464 4 C py
130 2.310970 5 C s 343 -2.225632 14 H s
Vector 58 Occ=0.000000D+00 E= 9.457551D-02
MO Center= -2.2D-01, 6.2D-01, 3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.229693 2 C s 102 9.781919 4 C px
101 -9.439335 4 C s 72 8.656270 3 C s
73 8.567538 3 C px 130 -7.924610 5 C s
132 -4.900874 5 C py 343 -4.273910 14 H s
74 3.196868 3 C py 45 3.063102 2 C py
Vector 59 Occ=0.000000D+00 E= 9.780249D-02
MO Center= -6.5D-01, 7.3D-01, -1.9D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.691761 2 C pz 217 2.355549 8 N s
43 -2.178845 2 C s 133 -2.084281 5 C pz
162 1.787688 6 C pz 191 -1.772616 7 C pz
101 1.756744 4 C s 102 -1.732681 4 C px
72 -1.682003 3 C s 74 -1.530216 3 C py
Vector 60 Occ=0.000000D+00 E= 1.031947D-01
MO Center= 2.9D-01, 9.2D-01, -1.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.029314 4 C s 217 7.455391 8 N s
43 -6.249050 2 C s 131 6.246031 5 C px
72 6.214431 3 C s 74 -5.540470 3 C py
44 -5.157873 2 C px 159 -5.132682 6 C s
333 4.684294 13 H s 130 -4.329491 5 C s
Vector 61 Occ=0.000000D+00 E= 1.067498D-01
MO Center= -4.6D-01, 1.3D-02, 3.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.946052 3 C s 101 8.664687 4 C s
130 -7.319687 5 C s 132 -6.314107 5 C py
43 -4.996604 2 C s 45 -4.797455 2 C py
159 -4.629246 6 C s 74 -4.199921 3 C py
103 -4.073643 4 C py 333 3.959400 13 H s
Vector 62 Occ=0.000000D+00 E= 1.132148D-01
MO Center= -7.0D-02, 5.3D-01, -2.0D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.338243 3 C s 101 5.806623 4 C s
43 -4.846110 2 C s 45 -4.346173 2 C py
130 -4.342393 5 C s 133 -3.273288 5 C pz
132 -2.764437 5 C py 73 -2.445825 3 C px
103 -2.320857 4 C py 159 -2.150626 6 C s
Vector 63 Occ=0.000000D+00 E= 1.153268D-01
MO Center= -3.9D-01, 4.2D-01, 8.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.764738 2 C s 101 -3.185475 4 C s
162 3.026886 6 C pz 73 2.833041 3 C px
75 2.751121 3 C pz 102 2.450655 4 C px
104 -2.298789 4 C pz 46 -2.153772 2 C pz
130 -2.064830 5 C s 72 1.990435 3 C s
Vector 64 Occ=0.000000D+00 E= 1.208113D-01
MO Center= -1.0D+00, 6.4D-01, 1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -20.490080 4 C s 43 19.147775 2 C s
72 -15.745764 3 C s 45 12.421367 2 C py
103 9.770134 4 C py 73 9.337506 3 C px
130 8.754072 5 C s 188 8.338758 7 C s
190 -7.205457 7 C py 343 -6.992234 14 H s
Vector 65 Occ=0.000000D+00 E= 1.228636D-01
MO Center= -8.9D-01, 3.2D-01, 6.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.372624 2 C s 101 -20.214703 4 C s
73 10.743895 3 C px 74 8.780937 3 C py
45 8.290622 2 C py 103 -7.203325 4 C py
353 -7.086550 15 H s 190 -6.955809 7 C py
217 6.724292 8 N s 102 5.798365 4 C px
Vector 66 Occ=0.000000D+00 E= 1.308161D-01
MO Center= 8.5D-02, 7.1D-01, -6.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.784732 3 C s 101 17.436279 4 C s
130 -12.570432 5 C s 132 -11.468453 5 C py
43 -11.286880 2 C s 159 -8.554622 6 C s
74 -7.108263 3 C py 102 6.211038 4 C px
188 -5.756664 7 C s 246 -4.110651 9 O s
Vector 67 Occ=0.000000D+00 E= 1.427379D-01
MO Center= 2.0D-01, 9.0D-02, 1.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.826279 3 C s 102 14.864526 4 C px
130 -12.598156 5 C s 132 -11.273342 5 C py
131 -8.097582 5 C px 343 -7.299960 14 H s
353 -5.244386 15 H s 189 -5.023041 7 C px
190 -5.043820 7 C py 159 -4.762530 6 C s
Vector 68 Occ=0.000000D+00 E= 1.461523D-01
MO Center= 1.3D-01, 3.1D-01, 5.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.385930 3 C s 132 -9.293327 5 C py
101 9.154882 4 C s 130 -8.542509 5 C s
162 -7.519784 6 C pz 159 -6.183700 6 C s
275 -5.815230 10 O s 246 5.780743 9 O s
43 -5.477032 2 C s 220 5.325438 8 N pz
Vector 69 Occ=0.000000D+00 E= 1.585075D-01
MO Center= -2.2D-01, 1.8D-01, 7.1D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.578829 3 C s 130 -15.835709 5 C s
132 -12.626524 5 C py 102 11.980446 4 C px
159 -8.869105 6 C s 75 -5.575180 3 C pz
46 5.533742 2 C pz 133 -5.353506 5 C pz
73 5.248145 3 C px 191 -5.251544 7 C pz
Vector 70 Occ=0.000000D+00 E= 1.649757D-01
MO Center= -3.6D-01, 4.8D-01, -1.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 35.344508 3 C s 130 -24.726888 5 C s
102 18.924394 4 C px 132 -17.195008 5 C py
159 -13.099806 6 C s 217 9.875493 8 N s
103 -7.712326 4 C py 188 -6.986879 7 C s
101 6.779126 4 C s 161 6.335969 6 C py
Vector 71 Occ=0.000000D+00 E= 1.682597D-01
MO Center= -5.1D-01, 4.4D-01, -5.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 34.015675 3 C s 130 -25.372860 5 C s
102 18.649938 4 C px 132 -17.052006 5 C py
73 13.897658 3 C px 159 -13.600080 6 C s
44 -9.869729 2 C px 160 -9.131188 6 C px
43 8.515472 2 C s 103 -8.352253 4 C py
Vector 72 Occ=0.000000D+00 E= 1.728948D-01
MO Center= -1.3D-02, -1.0D-01, 3.0D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.300023 2 C s 72 19.525440 3 C s
73 17.681829 3 C px 101 -15.781182 4 C s
130 -15.764909 5 C s 217 -15.617487 8 N s
102 12.953010 4 C px 103 -8.843520 4 C py
161 -8.160726 6 C py 45 7.216873 2 C py
Vector 73 Occ=0.000000D+00 E= 1.794616D-01
MO Center= -7.5D-01, 7.3D-01, 5.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.219881 3 C s 130 -22.361038 5 C s
101 22.084883 4 C s 132 -16.222862 5 C py
159 -14.163414 6 C s 43 -13.094946 2 C s
188 -11.119123 7 C s 44 -10.304616 2 C px
102 10.028261 4 C px 45 -9.414421 2 C py
Vector 74 Occ=0.000000D+00 E= 1.857972D-01
MO Center= -2.0D-01, 4.2D-01, -2.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.970830 4 C s 43 -20.868758 2 C s
73 -17.426051 3 C px 217 -14.306847 8 N s
130 13.257287 5 C s 102 -11.325721 4 C px
161 -10.723261 6 C py 72 -10.336884 3 C s
132 8.382701 5 C py 45 -7.451371 2 C py
Vector 75 Occ=0.000000D+00 E= 1.868579D-01
MO Center= 7.8D-02, 3.3D-01, -8.2D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 56.526025 4 C s 43 -47.403970 2 C s
45 -24.484741 2 C py 73 -21.498022 3 C px
72 20.758395 3 C s 74 -14.582240 3 C py
102 -13.155091 4 C px 131 11.565130 5 C px
159 -11.052310 6 C s 188 -10.820228 7 C s
Vector 76 Occ=0.000000D+00 E= 1.988660D-01
MO Center= 1.9D-01, -1.1D-01, -3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.373937 2 C s 101 -12.726617 4 C s
102 10.747378 4 C px 217 -10.384791 8 N s
73 9.880001 3 C px 72 8.089297 3 C s
130 -6.661718 5 C s 74 5.904200 3 C py
161 -5.645685 6 C py 275 3.421561 10 O s
Vector 77 Occ=0.000000D+00 E= 2.062784D-01
MO Center= 1.9D-02, -6.8D-01, 2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.091847 4 C s 43 -10.144884 2 C s
72 9.635771 3 C s 130 -6.892874 5 C s
74 -6.265620 3 C py 45 -5.618248 2 C py
159 -5.338898 6 C s 189 4.801362 7 C px
188 -4.304794 7 C s 44 -4.086438 2 C px
Vector 78 Occ=0.000000D+00 E= 2.095874D-01
MO Center= 4.3D-01, 4.2D-01, 1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.443510 3 C s 130 -13.438802 5 C s
101 12.518532 4 C s 217 -12.402206 8 N s
132 -10.364138 5 C py 43 -7.822812 2 C s
103 -7.603396 4 C py 159 -6.781766 6 C s
45 -6.715993 2 C py 188 -6.083423 7 C s
Vector 79 Occ=0.000000D+00 E= 2.170111D-01
MO Center= -1.8D-02, 9.0D-01, 1.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 44.817520 3 C s 130 -32.921130 5 C s
102 26.959483 4 C px 43 20.030032 2 C s
132 -17.091517 5 C py 103 -15.761890 4 C py
73 15.598826 3 C px 159 -13.871150 6 C s
74 13.795361 3 C py 101 -11.343762 4 C s
Vector 80 Occ=0.000000D+00 E= 2.294527D-01
MO Center= -7.6D-01, 1.3D-01, 3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.643573 4 C s 43 -15.346386 2 C s
72 13.406248 3 C s 132 -10.976207 5 C py
189 8.486893 7 C px 73 -8.404168 3 C px
44 -6.756284 2 C px 45 -6.370470 2 C py
161 6.229174 6 C py 160 -6.061494 6 C px
Vector 81 Occ=0.000000D+00 E= 2.391965D-01
MO Center= -9.7D-01, 4.4D-01, -7.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 18.757929 4 C px 43 18.399818 2 C s
72 17.602640 3 C s 130 -15.569421 5 C s
73 15.376330 3 C px 132 -11.543127 5 C py
101 -11.272063 4 C s 343 -6.057787 14 H s
45 5.948994 2 C py 217 -4.821676 8 N s
Vector 82 Occ=0.000000D+00 E= 2.474954D-01
MO Center= -2.0D-01, -2.8D-01, -1.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 9.801694 6 C px 44 8.831973 2 C px
218 -8.793221 8 N px 246 7.715146 9 O s
189 -7.099629 7 C px 102 6.671813 4 C px
217 -6.091507 8 N s 275 -5.543062 10 O s
343 -5.267204 14 H s 333 5.019754 13 H s
Vector 83 Occ=0.000000D+00 E= 2.484685D-01
MO Center= -7.9D-01, 1.8D-01, 2.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 39.800147 2 C s 72 39.787280 3 C s
102 30.680364 4 C px 101 -30.027230 4 C s
130 -29.848080 5 C s 73 29.008271 3 C px
132 -19.612491 5 C py 103 -15.994590 4 C py
74 14.317140 3 C py 190 -12.863541 7 C py
Vector 84 Occ=0.000000D+00 E= 2.543320D-01
MO Center= -2.4D-01, 7.9D-01, -5.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.892584 2 C s 101 -24.560535 4 C s
73 23.046847 3 C px 102 21.728487 4 C px
130 -17.991040 5 C s 72 16.671651 3 C s
45 9.959766 2 C py 132 -6.269483 5 C py
74 5.626378 3 C py 126 5.589962 5 C s
Vector 85 Occ=0.000000D+00 E= 2.606767D-01
MO Center= -2.5D-01, 5.0D-01, -1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 56.431157 3 C s 130 -37.144871 5 C s
132 -29.799400 5 C py 101 28.993796 4 C s
102 22.286279 4 C px 159 -21.300119 6 C s
45 -14.302917 2 C py 188 -13.912497 7 C s
43 -11.470177 2 C s 160 -10.508103 6 C px
Vector 86 Occ=0.000000D+00 E= 2.708397D-01
MO Center= 1.0D+00, 4.9D-01, -3.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 6.333576 5 C pz 162 -5.216284 6 C pz
46 -3.956575 2 C pz 72 3.909507 3 C s
101 3.744918 4 C s 191 3.630701 7 C pz
104 -3.511279 4 C pz 132 -3.410069 5 C py
44 3.107392 2 C px 217 2.917265 8 N s
Vector 87 Occ=0.000000D+00 E= 2.762475D-01
MO Center= 1.1D+00, -7.6D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.515331 2 C s 101 -23.989132 4 C s
102 18.406831 4 C px 72 17.512455 3 C s
130 -16.935050 5 C s 73 16.601361 3 C px
217 11.817608 8 N s 74 9.836497 3 C py
103 -8.592217 4 C py 159 -7.382196 6 C s
Vector 88 Occ=0.000000D+00 E= 2.860974D-01
MO Center= 3.2D-01, -6.2D-01, 4.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -14.227785 4 C s 43 13.439675 2 C s
74 10.979602 3 C py 217 -7.190734 8 N s
219 -6.633822 8 N py 102 6.108787 4 C px
162 -5.531724 6 C pz 159 5.387945 6 C s
246 5.400615 9 O s 333 -5.022460 13 H s
Vector 89 Occ=0.000000D+00 E= 2.920103D-01
MO Center= 2.3D-01, 6.3D-01, -7.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 12.558613 4 C py 343 -8.910556 14 H s
102 8.000278 4 C px 161 6.584285 6 C py
43 5.398764 2 C s 44 5.319511 2 C px
132 -5.067799 5 C py 162 5.087361 6 C pz
97 4.556335 4 C s 188 4.483333 7 C s
Vector 90 Occ=0.000000D+00 E= 2.975198D-01
MO Center= -3.9D-01, -3.3D-01, -9.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.324586 3 C s 101 13.376320 4 C s
45 -13.017508 2 C py 43 -12.887268 2 C s
190 10.371890 7 C py 103 -9.847044 4 C py
130 -8.617966 5 C s 189 6.684774 7 C px
73 -6.444891 3 C px 74 6.251910 3 C py
Vector 91 Occ=0.000000D+00 E= 2.979744D-01
MO Center= -2.7D-01, 4.1D-01, 2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 25.761914 4 C s 72 22.254136 3 C s
43 -21.202330 2 C s 130 -15.429128 5 C s
132 -13.571007 5 C py 45 -13.477857 2 C py
159 -11.097165 6 C s 188 -10.204431 7 C s
44 -5.710141 2 C px 189 5.498372 7 C px
Vector 92 Occ=0.000000D+00 E= 3.063828D-01
MO Center= 5.1D-01, -5.7D-01, -3.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.760768 2 C s 101 -20.074801 4 C s
73 16.086149 3 C px 102 15.112643 4 C px
72 13.367882 3 C s 130 -10.464003 5 C s
45 9.623795 2 C py 190 -8.738263 7 C py
132 -8.126099 5 C py 103 -7.169541 4 C py
Vector 93 Occ=0.000000D+00 E= 3.145941D-01
MO Center= 3.0D-01, -3.7D-01, -1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.548968 3 C s 101 24.214680 4 C s
130 -24.127050 5 C s 132 -18.274517 5 C py
159 -16.670763 6 C s 160 -14.389030 6 C px
43 -12.744332 2 C s 74 -11.780964 3 C py
189 11.093535 7 C px 44 -10.087267 2 C px
Vector 94 Occ=0.000000D+00 E= 3.197603D-01
MO Center= -9.4D-02, -1.7D-01, 5.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.182228 2 C s 101 -10.998124 4 C s
73 10.078034 3 C px 130 -8.663560 5 C s
45 7.364640 2 C py 102 6.675470 4 C px
72 6.309726 3 C s 131 6.164854 5 C px
132 -6.116100 5 C py 14 -5.641874 1 O s
Vector 95 Occ=0.000000D+00 E= 3.267590D-01
MO Center= 6.5D-01, -6.5D-01, -2.2D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.762090 3 C s 132 -18.307250 5 C py
130 -16.604024 5 C s 102 12.506381 4 C px
159 -10.495592 6 C s 161 9.825636 6 C py
73 7.589561 3 C px 190 -6.269654 7 C py
131 5.855537 5 C px 188 -5.319053 7 C s
Vector 96 Occ=0.000000D+00 E= 3.290393D-01
MO Center= -6.7D-01, -2.6D-01, -3.4D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.065639 3 C s 73 7.628552 3 C px
130 -7.260376 5 C s 132 -6.970454 5 C py
14 -6.389114 1 O s 43 6.369650 2 C s
102 5.611753 4 C px 304 -5.404420 11 O s
44 -4.246082 2 C px 159 -3.727641 6 C s
Vector 97 Occ=0.000000D+00 E= 3.467165D-01
MO Center= 7.8D-01, -2.1D-01, -1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.092909 3 C s 102 19.076663 4 C px
43 17.704574 2 C s 130 -16.918194 5 C s
132 -13.060426 5 C py 73 11.281463 3 C px
101 -10.815898 4 C s 131 -8.858213 5 C px
304 8.339201 11 O s 189 -7.854818 7 C px
Vector 98 Occ=0.000000D+00 E= 3.472668D-01
MO Center= -2.8D-01, -7.2D-01, 4.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 43.792038 4 C s 72 37.425332 3 C s
43 -32.914144 2 C s 130 -22.687078 5 C s
45 -18.909848 2 C py 159 -17.643102 6 C s
132 -16.200472 5 C py 188 -13.036560 7 C s
160 -12.409710 6 C px 189 11.250041 7 C px
Vector 99 Occ=0.000000D+00 E= 3.527813D-01
MO Center= -7.5D-02, -5.6D-01, 2.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.753596 3 C s 130 -22.030953 5 C s
132 -18.035719 5 C py 102 14.066963 4 C px
101 13.669201 4 C s 159 -11.744061 6 C s
189 10.461935 7 C px 160 -9.134849 6 C px
44 -7.130474 2 C px 188 -6.974011 7 C s
Vector 100 Occ=0.000000D+00 E= 3.618581D-01
MO Center= 7.4D-01, -9.1D-01, -2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.008172 3 C s 130 -16.170841 5 C s
102 13.317994 4 C px 132 -11.519689 5 C py
73 9.528357 3 C px 217 -9.287054 8 N s
43 7.122397 2 C s 159 -7.147579 6 C s
189 6.413092 7 C px 246 5.097301 9 O s
Vector 101 Occ=0.000000D+00 E= 3.840931D-01
MO Center= 9.1D-01, -1.6D-01, -7.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.120052 2 C s 101 -19.572010 4 C s
217 -18.206245 8 N s 102 15.401981 4 C px
72 15.072882 3 C s 73 15.074043 3 C px
130 -14.140892 5 C s 275 10.938050 10 O s
304 10.619502 11 O s 131 -9.352277 5 C px
Vector 102 Occ=0.000000D+00 E= 3.864920D-01
MO Center= -9.2D-01, 4.5D-02, 1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.226239 3 C s 130 -22.784864 5 C s
217 19.943680 8 N s 43 19.318530 2 C s
73 19.409542 3 C px 102 16.678045 4 C px
160 -15.110883 6 C px 44 -14.904838 2 C px
132 -14.723707 5 C py 189 13.497602 7 C px
Vector 103 Occ=0.000000D+00 E= 4.106553D-01
MO Center= -2.0D-01, 1.2D+00, 1.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.216396 3 C s 101 17.108535 4 C s
217 15.316188 8 N s 43 -12.091780 2 C s
130 -11.238585 5 C s 132 -10.092263 5 C py
159 -7.921312 6 C s 275 -7.941487 10 O s
45 -7.246491 2 C py 188 -6.476405 7 C s
Vector 104 Occ=0.000000D+00 E= 4.274241D-01
MO Center= -6.0D-02, 2.8D-01, -2.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 27.313560 8 N s 161 13.763203 6 C py
246 -11.198878 9 O s 160 -10.714918 6 C px
159 -6.514042 6 C s 275 -6.471726 10 O s
184 -6.071433 7 C s 155 -6.028927 6 C s
132 -5.722913 5 C py 130 -5.499098 5 C s
Vector 105 Occ=0.000000D+00 E= 4.332138D-01
MO Center= -8.6D-01, 1.0D+00, 1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.478357 3 C s 43 -9.306045 2 C s
101 8.862526 4 C s 130 -8.376560 5 C s
45 -7.903285 2 C py 103 -7.513941 4 C py
68 -7.271173 3 C s 44 7.203711 2 C px
14 7.046781 1 O s 73 -7.046940 3 C px
Vector 106 Occ=0.000000D+00 E= 4.402285D-01
MO Center= -3.0D-01, 1.1D+00, 8.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 9.157210 8 N s 246 -6.486763 9 O s
101 6.164675 4 C s 160 -6.055106 6 C px
161 5.316701 6 C py 218 4.597853 8 N px
190 -4.497507 7 C py 72 4.278015 3 C s
43 -3.841895 2 C s 184 -3.724438 7 C s
Vector 107 Occ=0.000000D+00 E= 4.456614D-01
MO Center= -3.6D-01, 8.7D-01, 1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.792134 4 C s 304 8.425729 11 O s
43 -7.556976 2 C s 72 7.575827 3 C s
74 -7.317504 3 C py 184 7.187469 7 C s
130 -7.086514 5 C s 246 6.947751 9 O s
97 -6.704721 4 C s 188 -6.439460 7 C s
Vector 108 Occ=0.000000D+00 E= 4.620167D-01
MO Center= 3.7D-01, 4.2D-01, -1.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.578894 4 C s 72 16.199680 3 C s
43 -14.193313 2 C s 132 -9.545118 5 C py
217 9.274027 8 N s 45 -8.630135 2 C py
130 -8.445527 5 C s 159 -7.026672 6 C s
73 -5.460436 3 C px 275 -5.301727 10 O s
Vector 109 Occ=0.000000D+00 E= 4.666820D-01
MO Center= 7.6D-01, -1.6D+00, -5.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 21.861679 9 O s 275 -21.512706 10 O s
218 -13.714378 8 N px 220 12.998468 8 N pz
72 12.111506 3 C s 132 -7.517755 5 C py
219 -7.083235 8 N py 162 -5.629460 6 C pz
102 5.389583 4 C px 184 -5.350211 7 C s
Vector 110 Occ=0.000000D+00 E= 4.705448D-01
MO Center= -5.3D-01, 1.4D+00, 6.0D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.685170 3 C s 160 -3.611839 6 C px
217 3.307997 8 N s 189 3.247183 7 C px
130 -3.183435 5 C s 246 -3.125401 9 O s
44 -2.820196 2 C px 218 2.700482 8 N px
162 2.553869 6 C pz 159 -2.355145 6 C s
Vector 111 Occ=0.000000D+00 E= 4.876167D-01
MO Center= -1.2D+00, 8.2D-01, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.092732 3 C s 130 -22.470319 5 C s
102 16.979009 4 C px 132 -16.277589 5 C py
73 10.941895 3 C px 159 -10.935048 6 C s
44 -6.911064 2 C px 14 -6.777541 1 O s
188 -6.336643 7 C s 101 6.227096 4 C s
Vector 112 Occ=0.000000D+00 E= 4.980312D-01
MO Center= -1.7D-01, 3.3D-01, -1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.223335 3 C s 101 14.667818 4 C s
130 -11.575665 5 C s 132 -10.127756 5 C py
43 -10.041504 2 C s 155 -9.359335 6 C s
159 -7.628560 6 C s 188 -6.223163 7 C s
45 -5.761477 2 C py 189 5.236871 7 C px
Vector 113 Occ=0.000000D+00 E= 5.036726D-01
MO Center= -3.3D-01, 9.1D-01, 1.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.798233 3 C s 101 8.437792 4 C s
217 8.446767 8 N s 130 -6.973213 5 C s
132 -6.994495 5 C py 43 -6.555239 2 C s
159 -6.143406 6 C s 155 -5.973967 6 C s
161 5.224039 6 C py 275 -5.243904 10 O s
Vector 114 Occ=0.000000D+00 E= 5.128101D-01
MO Center= 5.7D-02, 1.3D+00, -7.6D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.255161 2 C s 101 -21.024486 4 C s
73 11.901828 3 C px 102 11.495177 4 C px
74 9.333187 3 C py 45 9.065352 2 C py
39 8.787308 2 C s 126 -8.025641 5 C s
72 7.459613 3 C s 130 -6.607495 5 C s
Vector 115 Occ=0.000000D+00 E= 5.178661D-01
MO Center= 1.6D-01, 6.7D-01, 1.9D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -23.130553 4 C s 43 22.477862 2 C s
73 11.031958 3 C px 45 9.443884 2 C py
102 8.823966 4 C px 74 8.325742 3 C py
155 6.404787 6 C s 126 -5.527969 5 C s
188 5.253060 7 C s 246 -4.343470 9 O s
Vector 116 Occ=0.000000D+00 E= 5.239032D-01
MO Center= -1.5D+00, 6.8D-01, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.638463 3 C s 130 -25.603825 5 C s
102 21.047764 4 C px 73 16.782180 3 C px
132 -16.727039 5 C py 43 15.970576 2 C s
159 -11.509174 6 C s 101 -9.983868 4 C s
103 -9.192387 4 C py 126 -7.771792 5 C s
Vector 117 Occ=0.000000D+00 E= 5.390591D-01
MO Center= -5.5D-01, 7.2D-01, 6.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.625071 3 C s 130 -24.738406 5 C s
102 17.145126 4 C px 73 15.371095 3 C px
132 -14.775113 5 C py 159 -12.355615 6 C s
43 12.172145 2 C s 103 -8.486696 4 C py
126 8.360788 5 C s 68 -7.160773 3 C s
Vector 118 Occ=0.000000D+00 E= 5.479728D-01
MO Center= -7.8D-01, 1.1D+00, 1.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 10.146115 4 C px 43 8.930076 2 C s
132 -6.476154 5 C py 101 -6.348030 4 C s
161 6.181223 6 C py 72 5.895980 3 C s
39 -5.665882 2 C s 130 -5.071264 5 C s
73 4.299244 3 C px 343 -4.319770 14 H s
Vector 119 Occ=0.000000D+00 E= 5.543672D-01
MO Center= -1.4D-01, 1.1D+00, -2.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 11.475541 4 C px 43 10.281699 2 C s
217 7.773899 8 N s 101 -7.610607 4 C s
132 -6.844684 5 C py 161 6.436735 6 C py
72 6.194593 3 C s 39 -5.642821 2 C s
130 -5.477947 5 C s 155 -5.199085 6 C s
Vector 120 Occ=0.000000D+00 E= 5.688983D-01
MO Center= -4.4D-01, 1.2D+00, 2.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.425619 8 N s 43 4.440720 2 C s
101 -3.923099 4 C s 155 -3.812011 6 C s
97 3.650057 4 C s 161 3.554362 6 C py
102 2.861735 4 C px 45 2.706141 2 C py
104 -2.584882 4 C pz 246 -2.345282 9 O s
Vector 121 Occ=0.000000D+00 E= 5.815607D-01
MO Center= -2.9D-01, 4.5D-01, 2.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.826468 8 N s 68 8.261790 3 C s
39 -7.329318 2 C s 246 -5.392440 9 O s
161 5.258641 6 C py 74 3.935205 3 C py
101 -3.699109 4 C s 160 -2.661358 6 C px
185 -2.673345 7 C px 213 -2.402424 8 N s
Vector 122 Occ=0.000000D+00 E= 5.909918D-01
MO Center= -6.5D-02, 1.3D+00, 1.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.003430 4 C s 43 -15.127269 2 C s
74 -10.508859 3 C py 103 9.500259 4 C py
73 -8.098805 3 C px 97 7.476080 4 C s
132 -7.342443 5 C py 126 -7.187149 5 C s
68 -6.396239 3 C s 342 -6.164174 14 H s
Vector 123 Occ=0.000000D+00 E= 5.946217D-01
MO Center= -5.4D-01, 7.6D-01, 7.8D-03, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.923359 2 C s 101 -11.397819 4 C s
73 10.070311 3 C px 45 7.652608 2 C py
190 -7.074592 7 C py 68 -6.897043 3 C s
184 5.579770 7 C s 189 -4.217236 7 C px
332 3.855227 13 H s 352 -3.870756 15 H s
Vector 124 Occ=0.000000D+00 E= 6.067901D-01
MO Center= -6.0D-01, 1.0D+00, 2.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.952119 2 C s 101 -22.341410 4 C s
73 13.540163 3 C px 97 12.712188 4 C s
45 11.928132 2 C py 102 10.363452 4 C px
184 8.632731 7 C s 68 -6.776494 3 C s
189 -6.798793 7 C px 39 -5.610712 2 C s
Vector 125 Occ=0.000000D+00 E= 6.176152D-01
MO Center= -4.4D-01, 1.1D+00, 4.4D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.987380 3 C s 102 13.890055 4 C px
43 12.637149 2 C s 130 -12.167832 5 C s
97 12.051221 4 C s 101 -9.405741 4 C s
74 8.906307 3 C py 132 -7.770103 5 C py
217 -6.809540 8 N s 73 6.238362 3 C px
Vector 126 Occ=0.000000D+00 E= 6.231725D-01
MO Center= -3.0D-01, 1.2D+00, -3.6D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.942271 5 C s 39 12.920428 2 C s
217 10.601980 8 N s 155 -10.108857 6 C s
43 8.330355 2 C s 72 8.343632 3 C s
68 -7.385578 3 C s 102 6.933441 4 C px
101 -6.751446 4 C s 130 -6.210187 5 C s
Vector 127 Occ=0.000000D+00 E= 6.265613D-01
MO Center= -7.9D-01, 5.7D-01, 8.4D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.109438 5 C s 72 5.662442 3 C s
275 -4.965825 10 O s 39 4.698187 2 C s
155 -4.011471 6 C s 68 -3.788060 3 C s
246 3.770106 9 O s 218 -3.730031 8 N px
220 3.392854 8 N pz 103 -3.352757 4 C py
Vector 128 Occ=0.000000D+00 E= 6.422689D-01
MO Center= -5.7D-01, 3.2D-01, -1.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -7.237167 6 C s 68 6.648034 3 C s
39 5.103767 2 C s 213 4.687943 8 N s
128 -4.467227 5 C py 184 -3.749392 7 C s
97 3.632291 4 C s 103 3.479039 4 C py
98 3.219783 4 C px 41 -3.096013 2 C py
Vector 129 Occ=0.000000D+00 E= 6.423354D-01
MO Center= -3.6D-01, 6.9D-01, 1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.229128 2 C s 101 -10.139672 4 C s
39 8.576205 2 C s 45 8.410117 2 C py
126 7.113205 5 C s 190 -6.774036 7 C py
103 6.571309 4 C py 102 6.282906 4 C px
72 -5.686536 3 C s 161 5.523671 6 C py
Vector 130 Occ=0.000000D+00 E= 6.681760D-01
MO Center= -5.6D-01, 1.1D-01, 1.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -7.849830 8 N s 155 7.194986 6 C s
72 -6.410146 3 C s 39 -5.372313 2 C s
132 4.551268 5 C py 130 4.452972 5 C s
161 -4.177378 6 C py 102 -4.118182 4 C px
275 4.069415 10 O s 97 -3.155754 4 C s
Vector 131 Occ=0.000000D+00 E= 6.861254D-01
MO Center= 1.1D+00, 3.2D-01, -1.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.898353 5 C s 101 7.370515 4 C s
97 -6.998439 4 C s 43 -5.818261 2 C s
213 5.385170 8 N s 184 -4.452924 7 C s
68 3.936144 3 C s 217 -3.567242 8 N s
74 -3.395568 3 C py 161 -3.081442 6 C py
Vector 132 Occ=0.000000D+00 E= 6.898996D-01
MO Center= 3.5D-01, 4.5D-01, 1.0D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.559355 3 C s 126 -12.529796 5 C s
43 11.454505 2 C s 68 -11.036967 3 C s
97 10.389639 4 C s 130 -9.370941 5 C s
102 8.762247 4 C px 101 -8.446098 4 C s
132 -7.781570 5 C py 73 7.678817 3 C px
Vector 133 Occ=0.000000D+00 E= 7.046865D-01
MO Center= -3.3D-01, 5.9D-01, 2.5D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -9.718987 7 C s 39 9.491715 2 C s
72 -8.746370 3 C s 101 -7.893228 4 C s
155 7.794253 6 C s 130 7.110835 5 C s
43 5.612243 2 C s 213 -5.428513 8 N s
132 5.400448 5 C py 97 4.915453 4 C s
Vector 134 Occ=0.000000D+00 E= 7.170328D-01
MO Center= -3.9D-01, -3.8D-01, -1.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.332619 6 C s 184 -10.992105 7 C s
39 8.919352 2 C s 213 6.610326 8 N s
101 6.275760 4 C s 217 -4.804193 8 N s
43 -4.542761 2 C s 73 -3.977837 3 C px
185 -3.886204 7 C px 68 -3.753545 3 C s
Vector 135 Occ=0.000000D+00 E= 7.330456D-01
MO Center= -5.7D-01, 5.9D-01, -8.0D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.082745 4 C s 43 -2.521314 2 C s
73 -1.668444 3 C px 246 1.396194 9 O s
39 1.386762 2 C s 187 1.363459 7 C pz
45 -1.351014 2 C py 158 -1.301995 6 C pz
275 -1.301545 10 O s 220 1.210194 8 N pz
Vector 136 Occ=0.000000D+00 E= 7.445419D-01
MO Center= -1.1D+00, 8.6D-01, 3.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.505670 4 C s 184 -7.385751 7 C s
43 -6.780168 2 C s 155 6.086891 6 C s
39 5.316487 2 C s 73 -3.538667 3 C px
45 -3.314367 2 C py 102 -3.081122 4 C px
74 -2.823532 3 C py 185 -2.827106 7 C px
Vector 137 Occ=0.000000D+00 E= 7.644142D-01
MO Center= 1.0D-02, 1.9D-01, 4.7D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.240609 7 C s 39 -6.418668 2 C s
213 5.252051 8 N s 155 -4.351862 6 C s
156 3.125125 6 C px 101 -3.089952 4 C s
43 3.057925 2 C s 128 2.701817 5 C py
74 2.610151 3 C py 14 2.544937 1 O s
Vector 138 Occ=0.000000D+00 E= 7.768135D-01
MO Center= -6.8D-01, 1.4D+00, 1.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.411693 2 C py 128 -9.012471 5 C py
69 8.446834 3 C px 184 7.344511 7 C s
98 7.065796 4 C px 68 -6.394753 3 C s
185 -6.373003 7 C px 70 6.084625 3 C py
99 -5.932263 4 C py 43 -5.811719 2 C s
Vector 139 Occ=0.000000D+00 E= 7.884620D-01
MO Center= 1.1D-01, 5.4D-01, -4.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.920382 7 C s 41 6.990463 2 C py
72 -5.932667 3 C s 157 -5.754455 6 C py
126 5.614493 5 C s 155 -4.863701 6 C s
132 4.301760 5 C py 69 3.855933 3 C px
39 -3.805789 2 C s 102 -3.746140 4 C px
Vector 140 Occ=0.000000D+00 E= 8.030010D-01
MO Center= 2.7D-01, 2.8D-01, 2.0D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.018230 3 C s 130 -9.224592 5 C s
68 -7.082598 3 C s 102 6.894980 4 C px
132 -6.721233 5 C py 155 5.395686 6 C s
101 4.951522 4 C s 159 -4.671555 6 C s
217 -4.208103 8 N s 14 3.900909 1 O s
Vector 141 Occ=0.000000D+00 E= 8.082141D-01
MO Center= -2.1D-01, -1.6D-01, -9.5D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 8.055196 8 N s 126 -7.046187 5 C s
72 -6.441155 3 C s 184 -5.208305 7 C s
41 -4.882395 2 C py 157 4.783719 6 C py
130 4.644665 5 C s 68 4.280924 3 C s
39 3.946827 2 C s 102 -3.888767 4 C px
Vector 142 Occ=0.000000D+00 E= 8.238016D-01
MO Center= 5.5D-01, -6.9D-01, -2.7D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.365262 3 C s 102 7.091285 4 C px
132 -7.095663 5 C py 126 -6.548226 5 C s
217 -6.466388 8 N s 157 5.707194 6 C py
213 4.766662 8 N s 130 -4.684341 5 C s
155 4.634278 6 C s 128 4.507450 5 C py
Vector 143 Occ=0.000000D+00 E= 8.529005D-01
MO Center= -4.8D-02, 2.4D-01, -9.3D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.861357 7 C s 156 11.707952 6 C px
128 8.776211 5 C py 72 -7.562532 3 C s
97 -7.555929 4 C s 185 6.442605 7 C px
213 -5.980737 8 N s 132 4.999028 5 C py
101 -4.691453 4 C s 40 -4.624248 2 C px
Vector 144 Occ=0.000000D+00 E= 8.709049D-01
MO Center= -1.2D-01, 4.6D-01, -5.7D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.400119 3 C s 130 -11.068129 5 C s
132 -8.580339 5 C py 102 6.226803 4 C px
159 -6.176126 6 C s 157 -4.748182 6 C py
127 -4.655580 5 C px 73 4.548078 3 C px
160 -4.537035 6 C px 126 4.340826 5 C s
Vector 145 Occ=0.000000D+00 E= 8.767884D-01
MO Center= 9.9D-05, -4.9D-01, 2.0D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.191905 8 N s 275 -5.773434 10 O s
189 -5.663711 7 C px 184 -5.564702 7 C s
73 -4.793670 3 C px 43 -4.613696 2 C s
44 4.264589 2 C px 101 3.974881 4 C s
155 3.994309 6 C s 160 3.882784 6 C px
Vector 146 Occ=0.000000D+00 E= 9.048754D-01
MO Center= -1.4D-01, 3.5D-01, 1.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.402688 7 C s 43 8.062561 2 C s
156 7.591890 6 C px 97 -7.192460 4 C s
304 7.114063 11 O s 101 -6.556764 4 C s
102 6.387415 4 C px 73 6.350380 3 C px
130 -6.201274 5 C s 127 -5.808521 5 C px
Vector 147 Occ=0.000000D+00 E= 9.135861D-01
MO Center= -2.0D-01, 5.4D-01, 2.5D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.987981 3 C s 101 15.365902 4 C s
130 -11.978797 5 C s 43 -11.514542 2 C s
132 -8.733547 5 C py 159 -8.116466 6 C s
40 7.858114 2 C px 14 7.322340 1 O s
45 -6.927584 2 C py 188 -6.338335 7 C s
Vector 148 Occ=0.000000D+00 E= 9.283757D-01
MO Center= 1.2D-01, -2.0D-02, 1.2D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.061593 3 C s 155 -7.082635 6 C s
128 -5.984483 5 C py 130 -5.762449 5 C s
97 5.426325 4 C s 132 -5.196726 5 C py
68 -5.041443 3 C s 102 4.399730 4 C px
41 3.356775 2 C py 214 -3.287859 8 N px
Vector 149 Occ=0.000000D+00 E= 9.397794D-01
MO Center= -7.9D-01, 7.5D-01, 8.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.011258 2 C s 101 -9.754741 4 C s
45 5.648097 2 C py 73 5.464369 3 C px
184 5.029155 7 C s 213 4.902675 8 N s
14 -4.333459 1 O s 40 -3.844269 2 C px
157 3.433973 6 C py 102 3.239458 4 C px
Vector 150 Occ=0.000000D+00 E= 9.688768D-01
MO Center= -1.2D-01, 6.5D-01, 1.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 5.889123 6 C py 213 5.484224 8 N s
68 4.919254 3 C s 101 -4.314536 4 C s
43 4.286663 2 C s 97 -4.058571 4 C s
70 -3.251630 3 C py 304 -3.267274 11 O s
128 2.963873 5 C py 14 -2.686735 1 O s
Vector 151 Occ=0.000000D+00 E= 9.978325D-01
MO Center= -1.5D-01, 7.9D-02, -7.4D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.724588 3 C s 126 7.350079 5 C s
130 -6.458449 5 C s 157 -6.076867 6 C py
97 -5.668581 4 C s 68 5.521044 3 C s
155 -5.439602 6 C s 101 4.904201 4 C s
132 -4.345353 5 C py 39 -3.825629 2 C s
Vector 152 Occ=0.000000D+00 E= 1.015986D+00
MO Center= 8.4D-01, 6.9D-03, -3.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.895654 6 C s 157 6.954901 6 C py
128 6.592343 5 C py 304 -5.399061 11 O s
101 5.332321 4 C s 126 -5.178574 5 C s
131 4.950902 5 C px 97 -4.856738 4 C s
43 -4.132839 2 C s 214 -3.974286 8 N px
Vector 153 Occ=0.000000D+00 E= 1.020885D+00
MO Center= -4.3D-01, -4.0D-01, 9.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -6.480931 6 C px 72 6.432510 3 C s
126 5.997869 5 C s 155 -5.765891 6 C s
128 -5.603996 5 C py 130 -4.715088 5 C s
275 4.667781 10 O s 157 -4.642767 6 C py
213 -4.429172 8 N s 185 -3.845826 7 C px
Vector 154 Occ=0.000000D+00 E= 1.021703D+00
MO Center= 3.5D-01, 2.8D-02, -8.6D-03, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.236180 6 C s 39 10.614725 2 C s
68 -10.494873 3 C s 72 -8.830976 3 C s
97 8.451924 4 C s 130 7.218837 5 C s
102 -5.605574 4 C px 132 5.619776 5 C py
70 4.871332 3 C py 184 -4.856503 7 C s
Vector 155 Occ=0.000000D+00 E= 1.024568D+00
MO Center= -1.5D+00, 1.8D-01, 9.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.545136 3 C s 97 -10.503677 4 C s
68 9.055137 3 C s 130 -8.351412 5 C s
14 -7.007366 1 O s 44 -6.334637 2 C px
132 -5.550260 5 C py 102 5.518263 4 C px
73 4.208736 3 C px 184 3.880613 7 C s
Vector 156 Occ=0.000000D+00 E= 1.039337D+00
MO Center= 5.4D-01, 6.9D-02, -1.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.524291 3 C s 101 15.258359 4 C s
130 -13.303742 5 C s 132 -10.508915 5 C py
184 -10.197197 7 C s 126 9.574054 5 C s
43 -9.341279 2 C s 159 -9.341655 6 C s
45 -7.350159 2 C py 188 -6.421243 7 C s
Vector 157 Occ=0.000000D+00 E= 1.049253D+00
MO Center= 4.3D-01, 1.2D-01, -1.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -24.496413 5 C s 97 23.088097 4 C s
68 -20.605149 3 C s 39 16.801109 2 C s
155 15.616393 6 C s 184 -10.780538 7 C s
99 -9.635956 4 C py 127 9.079750 5 C px
43 8.836152 2 C s 101 -8.197979 4 C s
Vector 158 Occ=0.000000D+00 E= 1.054289D+00
MO Center= 6.2D-01, -6.6D-02, -8.4D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.275927 3 C s 130 -11.298205 5 C s
132 -9.711979 5 C py 102 8.073250 4 C px
159 -6.996815 6 C s 217 6.313448 8 N s
68 -6.276991 3 C s 126 -6.156542 5 C s
213 5.838294 8 N s 246 -4.786926 9 O s
Vector 159 Occ=0.000000D+00 E= 1.060129D+00
MO Center= 1.6D-01, -5.5D-01, -4.3D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.232262 2 C s 155 14.143042 6 C s
68 -12.129631 3 C s 184 -11.746222 7 C s
97 10.828076 4 C s 126 -10.665368 5 C s
72 6.894487 3 C s 186 -5.733653 7 C py
40 5.531381 2 C px 70 5.477803 3 C py
Vector 160 Occ=0.000000D+00 E= 1.069819D+00
MO Center= -1.4D+00, 3.2D-02, 3.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.451972 3 C s 155 7.224997 6 C s
130 -6.767186 5 C s 132 -5.978772 5 C py
126 -5.267822 5 C s 101 4.814491 4 C s
159 -4.531258 6 C s 102 3.530543 4 C px
217 2.844658 8 N s 157 2.665836 6 C py
Vector 161 Occ=0.000000D+00 E= 1.072142D+00
MO Center= -1.2D-01, 1.9D-02, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.104960 4 C s 39 10.016483 2 C s
68 -9.141955 3 C s 126 -8.165133 5 C s
184 -7.927043 7 C s 101 6.328144 4 C s
99 -4.433182 4 C py 72 4.301142 3 C s
45 -4.178466 2 C py 43 -3.960593 2 C s
Vector 162 Occ=0.000000D+00 E= 1.080826D+00
MO Center= -1.7D-01, -3.1D-01, 2.9D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 20.779727 5 C s 155 -20.252141 6 C s
184 17.903486 7 C s 39 -14.315536 2 C s
68 10.453930 3 C s 157 -10.275902 6 C py
186 8.181910 7 C py 127 -5.597007 5 C px
97 -5.205046 4 C s 40 -5.030523 2 C px
Vector 163 Occ=0.000000D+00 E= 1.092288D+00
MO Center= -8.4D-01, 2.9D-01, 1.8D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.768666 3 C s 39 -7.841854 2 C s
97 -7.799102 4 C s 130 -7.470312 5 C s
132 -5.733578 5 C py 126 4.955909 5 C s
101 4.896664 4 C s 159 -4.297337 6 C s
185 -4.256943 7 C px 102 3.790617 4 C px
Vector 164 Occ=0.000000D+00 E= 1.098510D+00
MO Center= 1.1D+00, -7.8D-01, -9.4D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.203193 10 O s 72 -6.660258 3 C s
246 -5.047532 9 O s 217 -4.690188 8 N s
132 4.329009 5 C py 220 -4.236885 8 N pz
130 4.059633 5 C s 219 3.870703 8 N py
214 3.723395 8 N px 39 3.549134 2 C s
Vector 165 Occ=0.000000D+00 E= 1.108485D+00
MO Center= -6.0D-01, 4.8D-01, 2.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 19.461960 7 C s 72 11.436697 3 C s
217 -10.950945 8 N s 101 10.613264 4 C s
97 -9.359485 4 C s 186 8.369592 7 C py
126 7.670232 5 C s 130 -7.623374 5 C s
157 -7.614412 6 C py 39 -7.541660 2 C s
Vector 166 Occ=0.000000D+00 E= 1.114725D+00
MO Center= 1.1D-01, 1.8D-01, 1.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.247976 5 C s 43 7.802862 2 C s
101 -7.745315 4 C s 155 -5.694808 6 C s
39 -4.756662 2 C s 73 4.765882 3 C px
157 -4.168826 6 C py 45 3.682332 2 C py
68 3.120480 3 C s 128 -2.895223 5 C py
Vector 167 Occ=0.000000D+00 E= 1.127835D+00
MO Center= -1.4D-01, -1.8D-02, -2.0D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 17.456073 7 C s 68 14.304469 3 C s
155 -9.978939 6 C s 39 -9.464727 2 C s
97 -9.073805 4 C s 101 -8.226001 4 C s
43 7.698920 2 C s 156 7.057369 6 C px
127 -6.606470 5 C px 217 -6.302266 8 N s
Vector 168 Occ=0.000000D+00 E= 1.132308D+00
MO Center= 5.6D-01, 4.1D-01, -2.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -11.155889 4 C s 43 10.887555 2 C s
97 -10.069387 4 C s 68 8.685897 3 C s
217 -8.217467 8 N s 73 6.262958 3 C px
128 5.167282 5 C py 99 5.007248 4 C py
102 4.922493 4 C px 45 4.779466 2 C py
Vector 169 Occ=0.000000D+00 E= 1.149711D+00
MO Center= -3.2D-01, 9.9D-02, -2.7D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.598941 4 C s 184 -8.542678 7 C s
39 -7.367204 2 C s 101 -6.064144 4 C s
43 5.892855 2 C s 155 5.563937 6 C s
69 -5.286969 3 C px 185 -4.932090 7 C px
10 4.257026 1 O s 275 3.886655 10 O s
Vector 170 Occ=0.000000D+00 E= 1.157242D+00
MO Center= 2.0D-01, -2.1D-01, -1.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 18.685482 7 C s 97 -16.148519 4 C s
126 15.175033 5 C s 39 -14.080305 2 C s
155 -13.971959 6 C s 217 11.694632 8 N s
68 10.168868 3 C s 72 10.193129 3 C s
40 -10.010872 2 C px 246 -9.637735 9 O s
Vector 171 Occ=0.000000D+00 E= 1.163351D+00
MO Center= -4.4D-01, 2.7D-01, 2.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.983034 3 C s 184 10.799724 7 C s
97 -10.734168 4 C s 101 7.012948 4 C s
155 -6.440767 6 C s 43 -5.852930 2 C s
40 -5.695868 2 C px 70 -4.445798 3 C py
156 4.031160 6 C px 44 -3.635641 2 C px
Vector 172 Occ=0.000000D+00 E= 1.182979D+00
MO Center= -5.4D-01, 5.7D-01, 4.4D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 9.555507 2 C px 10 8.243781 1 O s
72 -7.999369 3 C s 101 -7.078544 4 C s
126 -6.807170 5 C s 68 -5.795197 3 C s
300 5.774326 11 O s 127 -5.575538 5 C px
70 5.282381 3 C py 130 4.880904 5 C s
Vector 173 Occ=0.000000D+00 E= 1.190031D+00
MO Center= -2.2D-01, 1.1D+00, 1.3D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 20.395419 3 C s 155 -11.761383 6 C s
97 -9.599072 4 C s 184 9.429071 7 C s
98 6.643777 4 C px 39 -6.530266 2 C s
40 -5.658971 2 C px 70 -5.427475 3 C py
69 5.279903 3 C px 157 -4.947655 6 C py
Vector 174 Occ=0.000000D+00 E= 1.203017D+00
MO Center= 5.1D-01, -5.5D-01, -2.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.124035 5 C s 68 9.180195 3 C s
97 -8.897724 4 C s 275 -8.046147 10 O s
217 6.527295 8 N s 39 -6.302825 2 C s
127 -5.931322 5 C px 155 -5.179648 6 C s
99 5.145150 4 C py 219 -4.219668 8 N py
Vector 175 Occ=0.000000D+00 E= 1.208904D+00
MO Center= -8.1D-03, -2.2D-01, 9.3D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -11.595897 10 O s 72 11.333629 3 C s
126 -11.120719 5 C s 217 7.666459 8 N s
130 -7.418955 5 C s 101 6.932315 4 C s
132 -6.773735 5 C py 246 5.958172 9 O s
159 -5.874769 6 C s 68 -5.211203 3 C s
Vector 176 Occ=0.000000D+00 E= 1.220635D+00
MO Center= 5.5D-01, 1.4D-01, -1.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.738989 2 C s 217 -10.625190 8 N s
101 7.313131 4 C s 275 6.147430 10 O s
43 -5.921145 2 C s 184 -5.798174 7 C s
213 5.336876 8 N s 242 -4.734511 9 O s
271 -4.704155 10 O s 73 -4.059751 3 C px
Vector 177 Occ=0.000000D+00 E= 1.230592D+00
MO Center= 6.1D-01, -8.6D-01, -2.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 17.080425 9 O s 126 14.583408 5 C s
217 -13.498448 8 N s 39 -11.039620 2 C s
218 -8.912310 8 N px 184 7.979954 7 C s
242 -7.429875 9 O s 155 -7.336842 6 C s
220 6.674815 8 N pz 157 -6.531192 6 C py
Vector 178 Occ=0.000000D+00 E= 1.240786D+00
MO Center= -2.6D-01, 5.3D-02, 2.7D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 14.913309 7 C s 39 -10.828354 2 C s
155 -8.944646 6 C s 40 -8.026311 2 C px
217 -6.557839 8 N s 68 6.435371 3 C s
126 6.357140 5 C s 10 -6.082600 1 O s
72 -5.818476 3 C s 102 -5.244108 4 C px
Vector 179 Occ=0.000000D+00 E= 1.261990D+00
MO Center= 1.9D-01, -6.6D-01, -1.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.652931 10 O s 72 -10.137268 3 C s
39 8.666151 2 C s 271 -8.533951 10 O s
132 7.231259 5 C py 246 -6.963335 9 O s
242 6.843010 9 O s 217 -6.588445 8 N s
130 6.201840 5 C s 68 -6.054939 3 C s
Vector 180 Occ=0.000000D+00 E= 1.270698D+00
MO Center= -3.4D-01, 1.0D+00, 8.0D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 22.260418 3 C s 155 -19.807443 6 C s
97 -16.855221 4 C s 184 14.927237 7 C s
43 -14.800057 2 C s 39 -14.252309 2 C s
98 12.815300 4 C px 127 -12.369354 5 C px
72 -12.223896 3 C s 101 12.240835 4 C s
Vector 181 Occ=0.000000D+00 E= 1.282118D+00
MO Center= 4.7D-01, -3.9D-01, 5.4D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 18.239152 2 C s 184 -11.708079 7 C s
97 11.584787 4 C s 68 -8.522384 3 C s
275 -8.494906 10 O s 271 7.865720 10 O s
99 -7.782046 4 C py 127 7.684003 5 C px
128 -7.017310 5 C py 186 -6.768460 7 C py
Vector 182 Occ=0.000000D+00 E= 1.294359D+00
MO Center= -3.2D-01, 1.7D-01, 4.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.938001 4 C s 155 -9.480518 6 C s
69 -8.050291 3 C px 41 -5.847449 2 C py
101 -5.142086 4 C s 43 4.877275 2 C s
39 -4.789388 2 C s 98 -4.628495 4 C px
217 4.608233 8 N s 74 4.536477 3 C py
Vector 183 Occ=0.000000D+00 E= 1.300447D+00
MO Center= -5.8D-01, 2.6D-01, 6.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 17.112771 6 C s 126 -9.068960 5 C s
68 -9.015403 3 C s 72 -8.954867 3 C s
217 -8.725987 8 N s 184 7.957766 7 C s
41 7.585688 2 C py 97 7.414934 4 C s
127 6.921680 5 C px 130 5.866533 5 C s
Vector 184 Occ=0.000000D+00 E= 1.317985D+00
MO Center= -6.2D-01, 3.4D-01, 1.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.628412 3 C s 39 -14.302540 2 C s
97 -12.053038 4 C s 126 10.143471 5 C s
70 -5.743203 3 C py 99 5.572911 4 C py
40 -5.543994 2 C px 127 -5.378431 5 C px
10 -4.798167 1 O s 98 4.156956 4 C px
Vector 185 Occ=0.000000D+00 E= 1.329424D+00
MO Center= -7.9D-02, 3.5D-01, 5.1D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.307237 6 C s 184 -12.786197 7 C s
68 11.763791 3 C s 97 -9.904958 4 C s
156 -6.317774 6 C px 185 -4.528958 7 C px
98 4.225195 4 C px 217 -4.232105 8 N s
72 -4.049954 3 C s 151 -3.690598 6 C s
Vector 186 Occ=0.000000D+00 E= 1.348942D+00
MO Center= -5.3D-01, 9.4D-01, 1.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.330109 6 C s 97 -5.516411 4 C s
126 -4.140913 5 C s 128 4.160171 5 C py
186 -3.987860 7 C py 41 -3.608734 2 C py
72 -3.573961 3 C s 184 -3.260622 7 C s
190 -3.153107 7 C py 98 -3.099069 4 C px
Vector 187 Occ=0.000000D+00 E= 1.354389D+00
MO Center= 1.4D-01, 1.1D+00, -1.1D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 22.863183 7 C s 155 -14.580317 6 C s
156 9.685279 6 C px 39 -9.603990 2 C s
127 -9.468428 5 C px 97 -8.097571 4 C s
157 -7.354934 6 C py 185 7.045013 7 C px
40 -6.962886 2 C px 300 6.656345 11 O s
Vector 188 Occ=0.000000D+00 E= 1.367016D+00
MO Center= -4.6D-01, 1.5D+00, 8.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.173266 5 C s 68 -8.558971 3 C s
155 -8.480985 6 C s 98 -5.955672 4 C px
69 -5.582412 3 C px 99 5.550834 4 C py
41 -5.246983 2 C py 74 -5.087946 3 C py
97 -3.986652 4 C s 128 3.933292 5 C py
Vector 189 Occ=0.000000D+00 E= 1.380672D+00
MO Center= -8.1D-01, 8.6D-01, 1.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 14.332161 6 C px 128 13.031720 5 C py
185 9.398864 7 C px 39 -8.007990 2 C s
184 7.731190 7 C s 98 -6.141499 4 C px
41 -6.085402 2 C py 99 6.032634 4 C py
70 -5.949006 3 C py 157 5.770003 6 C py
Vector 190 Occ=0.000000D+00 E= 1.400534D+00
MO Center= 2.4D-03, 2.9D-01, 7.3D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 23.243332 5 C s 97 -12.001814 4 C s
155 -11.922773 6 C s 39 11.154327 2 C s
127 -9.637690 5 C px 72 7.452173 3 C s
300 7.075030 11 O s 101 6.304730 4 C s
157 -6.217794 6 C py 184 -5.228061 7 C s
Vector 191 Occ=0.000000D+00 E= 1.402996D+00
MO Center= 2.9D-01, 8.2D-01, -1.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.491279 4 C s 72 -9.018798 3 C s
127 8.748423 5 C px 155 7.786973 6 C s
126 -7.409054 5 C s 130 7.343455 5 C s
300 -6.907671 11 O s 43 -6.100244 2 C s
102 -5.668676 4 C px 68 -5.360403 3 C s
Vector 192 Occ=0.000000D+00 E= 1.410569D+00
MO Center= -2.6D-01, 6.0D-01, 4.8D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.791234 2 C s 184 -10.668302 7 C s
43 -8.448439 2 C s 97 -8.059789 4 C s
101 7.235545 4 C s 102 -7.166076 4 C px
130 6.591189 5 C s 126 6.511538 5 C s
73 -6.345195 3 C px 72 -6.013162 3 C s
Vector 193 Occ=0.000000D+00 E= 1.420752D+00
MO Center= -1.1D+00, 4.1D-01, 1.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 18.430368 3 C s 41 -11.615046 2 C py
185 10.553456 7 C px 157 8.208446 6 C py
70 -7.458436 3 C py 128 7.456835 5 C py
156 7.433478 6 C px 39 -7.312451 2 C s
97 -7.207853 4 C s 10 -6.688642 1 O s
Vector 194 Occ=0.000000D+00 E= 1.445528D+00
MO Center= -2.3D-01, 6.8D-01, 8.6D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 23.066381 2 C s 184 -21.328395 7 C s
97 20.966278 4 C s 68 -20.005048 3 C s
155 19.798864 6 C s 126 -19.316018 5 C s
72 12.103633 3 C s 43 10.074453 2 C s
102 9.128738 4 C px 130 -8.947954 5 C s
Vector 195 Occ=0.000000D+00 E= 1.460992D+00
MO Center= 7.0D-02, -2.8D-01, 2.9D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 21.433074 6 C s 39 17.841789 2 C s
184 -15.149905 7 C s 126 -13.109311 5 C s
97 12.971931 4 C s 68 -12.214109 3 C s
186 -7.317477 7 C py 127 6.133346 5 C px
40 6.065113 2 C px 69 -5.528101 3 C px
Vector 196 Occ=0.000000D+00 E= 1.467431D+00
MO Center= -2.8D-01, 5.3D-01, 6.0D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 29.061930 7 C s 155 -22.771871 6 C s
126 20.244353 5 C s 68 17.218084 3 C s
97 -16.860828 4 C s 43 16.114176 2 C s
39 -14.849061 2 C s 101 -14.829150 4 C s
102 11.694523 4 C px 156 11.346494 6 C px
Vector 197 Occ=0.000000D+00 E= 1.486383D+00
MO Center= 4.9D-01, 1.2D+00, -1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 24.224757 4 C s 68 -18.518098 3 C s
39 16.174308 2 C s 126 -15.258299 5 C s
155 14.076587 6 C s 184 -13.653129 7 C s
156 -7.139229 6 C px 127 6.019504 5 C px
185 -5.435849 7 C px 40 4.860618 2 C px
Vector 198 Occ=0.000000D+00 E= 1.516027D+00
MO Center= -1.6D-01, 5.2D-01, 4.8D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.273544 5 C s 157 -7.476681 6 C py
213 -5.463738 8 N s 73 -5.064635 3 C px
127 -4.726610 5 C px 130 4.423889 5 C s
72 -4.172307 3 C s 41 3.529853 2 C py
43 -3.413791 2 C s 186 3.421036 7 C py
Vector 199 Occ=0.000000D+00 E= 1.543065D+00
MO Center= 9.2D-02, -9.0D-01, -8.9D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.820651 3 C s 97 -7.634075 4 C s
43 -6.330601 2 C s 185 5.837826 7 C px
155 -5.131578 6 C s 41 -5.078101 2 C py
126 4.625951 5 C s 101 4.328310 4 C s
39 -4.161170 2 C s 73 -4.179641 3 C px
Vector 200 Occ=0.000000D+00 E= 1.564849D+00
MO Center= 1.9D-01, -5.9D-01, -5.3D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -12.837638 8 N s 126 12.544754 5 C s
155 -11.542350 6 C s 157 -10.887963 6 C py
97 -9.094538 4 C s 127 -8.918569 5 C px
184 8.182875 7 C s 156 6.535973 6 C px
186 5.277561 7 C py 68 5.142938 3 C s
Vector 201 Occ=0.000000D+00 E= 1.610633D+00
MO Center= -3.1D-01, -1.3D-01, 6.3D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -5.223489 4 C s 184 5.147624 7 C s
43 5.049321 2 C s 97 -3.944559 4 C s
73 3.834151 3 C px 213 -3.719207 8 N s
156 3.195498 6 C px 45 2.557840 2 C py
351 -2.516015 15 H s 41 -2.443346 2 C py
Vector 202 Occ=0.000000D+00 E= 1.641686D+00
MO Center= 1.3D-01, 2.1D-02, 9.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.780201 3 C s 102 4.154084 4 C px
97 4.062843 4 C s 43 3.746903 2 C s
132 -3.593112 5 C py 130 -3.556879 5 C s
68 -3.271762 3 C s 73 3.193639 3 C px
184 2.601079 7 C s 155 -2.569562 6 C s
Vector 203 Occ=0.000000D+00 E= 1.652165D+00
MO Center= 3.9D-02, -6.7D-01, -3.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -6.492549 7 C s 97 6.227399 4 C s
126 -5.917752 5 C s 157 5.445651 6 C py
68 -4.663019 3 C s 39 4.351266 2 C s
127 3.759336 5 C px 213 3.777471 8 N s
69 -3.532847 3 C px 98 -3.254429 4 C px
Vector 204 Occ=0.000000D+00 E= 1.700876D+00
MO Center= 1.1D+00, -3.5D-01, -2.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.496601 6 C s 215 -5.311019 8 N py
213 -4.665832 8 N s 68 -4.462312 3 C s
157 -4.283096 6 C py 97 3.591943 4 C s
39 3.390464 2 C s 214 3.106057 8 N px
40 2.357400 2 C px 184 -2.224724 7 C s
Vector 205 Occ=0.000000D+00 E= 1.731482D+00
MO Center= 7.7D-01, -1.4D+00, -1.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.910984 7 C s 156 5.627162 6 C px
214 -4.303059 8 N px 155 -4.229684 6 C s
39 -3.770282 2 C s 242 3.513689 9 O s
271 -3.397133 10 O s 216 3.005478 8 N pz
185 2.704658 7 C px 215 -2.244177 8 N py
Vector 206 Occ=0.000000D+00 E= 1.753112D+00
MO Center= -9.4D-01, 1.8D-01, 5.6D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 5.537204 6 C py 215 4.564209 8 N py
184 -4.091900 7 C s 213 3.967956 8 N s
156 -3.479529 6 C px 72 3.023425 3 C s
126 -2.730923 5 C s 127 2.471990 5 C px
101 2.086197 4 C s 132 -2.037359 5 C py
Vector 207 Occ=0.000000D+00 E= 1.756973D+00
MO Center= -2.6D-01, 2.5D-01, 1.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.379588 5 C s 157 -4.738300 6 C py
97 -4.407495 4 C s 213 -4.050187 8 N s
72 -3.693828 3 C s 127 -3.690725 5 C px
155 -3.373468 6 C s 214 2.528379 8 N px
132 2.271662 5 C py 101 -2.212279 4 C s
Vector 208 Occ=0.000000D+00 E= 1.796036D+00
MO Center= 7.9D-01, -1.0D+00, -1.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 15.422446 8 N s 217 -9.504475 8 N s
157 4.257451 6 C py 209 -3.332253 8 N s
185 2.933775 7 C px 215 2.941843 8 N py
72 2.834348 3 C s 102 2.790056 4 C px
126 -2.762370 5 C s 151 -2.751358 6 C s
Vector 209 Occ=0.000000D+00 E= 1.864632D+00
MO Center= -9.0D-02, 1.5D+00, 5.4D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.164001 3 C s 98 5.612756 4 C px
97 -5.179826 4 C s 69 4.808631 3 C px
112 4.743853 4 C dxy 83 4.671433 3 C dxy
101 3.688111 4 C s 43 -3.660665 2 C s
128 -2.994222 5 C py 156 -2.985613 6 C px
Vector 210 Occ=0.000000D+00 E= 1.872333D+00
MO Center= -8.5D-03, 4.5D-01, 1.8D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.074630 8 N s 144 1.805355 5 C dyz
171 1.593860 6 C dxz 57 -1.535589 2 C dyz
209 -1.441245 8 N s 217 -1.380836 8 N s
84 -1.361111 3 C dxz 184 1.280316 7 C s
43 1.213819 2 C s 113 -1.182779 4 C dxz
Vector 211 Occ=0.000000D+00 E= 1.886071D+00
MO Center= -2.3D-01, 2.3D-01, 1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.868738 7 C s 72 4.385110 3 C s
155 -3.724625 6 C s 56 -3.412382 2 C dyy
68 2.636204 3 C s 156 2.622867 6 C px
198 2.616869 7 C dxx 126 2.559064 5 C s
130 -2.571064 5 C s 132 -2.450093 5 C py
Vector 212 Occ=0.000000D+00 E= 1.909684D+00
MO Center= -4.0D-01, 3.9D-01, -5.8D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.657443 4 C s 68 -4.532639 3 C s
127 4.130449 5 C px 126 -3.945961 5 C s
155 3.662654 6 C s 157 3.396841 6 C py
213 -3.220487 8 N s 39 3.194163 2 C s
143 -3.018388 5 C dyy 69 -2.863870 3 C px
Vector 213 Occ=0.000000D+00 E= 1.917524D+00
MO Center= -7.9D-01, 3.4D-01, 1.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.874733 4 C s 68 -7.525395 3 C s
127 6.492042 5 C px 184 -6.500831 7 C s
155 6.014877 6 C s 126 -5.963748 5 C s
39 5.799545 2 C s 157 4.749813 6 C py
40 4.616310 2 C px 56 4.473751 2 C dyy
Vector 214 Occ=0.000000D+00 E= 1.941333D+00
MO Center= -3.3D-01, 3.1D-02, 9.9D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.132951 6 C s 128 1.744314 5 C py
68 -1.677955 3 C s 198 1.635160 7 C dxx
98 -1.616319 4 C px 69 -1.607810 3 C px
199 1.515838 7 C dxy 56 -1.504942 2 C dyy
142 -1.428422 5 C dxz 126 -1.342880 5 C s
Vector 215 Occ=0.000000D+00 E= 1.974444D+00
MO Center= -5.9D-03, -6.1D-01, -6.9D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.000414 7 C s 97 -7.105372 4 C s
68 6.742122 3 C s 155 -6.728154 6 C s
156 6.422846 6 C px 40 -5.971482 2 C px
185 4.706969 7 C px 39 -4.474969 2 C s
201 3.556282 7 C dyy 127 -3.512375 5 C px
Vector 216 Occ=0.000000D+00 E= 2.030744D+00
MO Center= -6.9D-01, 4.2D-01, 9.8D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.188440 7 C s 39 -6.451513 2 C s
213 -6.098865 8 N s 156 5.312418 6 C px
101 5.279373 4 C s 43 -5.141242 2 C s
127 -4.678704 5 C px 155 -4.621055 6 C s
53 4.414892 2 C dxx 97 -3.875892 4 C s
Vector 217 Occ=0.000000D+00 E= 2.066450D+00
MO Center= 8.5D-01, -1.1D+00, -1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.879294 3 C s 101 2.618808 4 C s
157 -2.453247 6 C py 213 -2.363844 8 N s
126 2.338779 5 C s 155 -2.063426 6 C s
43 -1.911537 2 C s 128 -1.912008 5 C py
130 -1.860448 5 C s 127 -1.805058 5 C px
Vector 218 Occ=0.000000D+00 E= 2.121339D+00
MO Center= -1.3D-01, 3.5D-01, 5.9D-04, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.418952 3 C s 213 6.409825 8 N s
102 5.465174 4 C px 199 5.243196 7 C dxy
170 4.873221 6 C dxy 331 4.691399 13 H s
85 -4.645615 3 C dyy 130 -4.619971 5 C s
351 -4.569620 15 H s 64 -4.527966 3 C s
Vector 219 Occ=0.000000D+00 E= 2.166433D+00
MO Center= 2.1D-01, -3.8D-01, -3.1D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 6.614030 4 C dxy 341 -6.575930 14 H s
331 6.245187 13 H s 83 6.201463 3 C dxy
10 -5.372701 1 O s 114 5.032989 4 C dyy
140 -4.939370 5 C dxx 85 -4.738210 3 C dyy
199 -4.496978 7 C dxy 351 4.488006 15 H s
Vector 220 Occ=0.000000D+00 E= 2.191180D+00
MO Center= 8.6D-01, -1.4D+00, -1.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.949100 8 N s 232 -3.301228 8 N dzz
72 -3.022839 3 C s 130 2.876740 5 C s
43 -2.803459 2 C s 230 -2.784974 8 N dyy
209 -2.688914 8 N s 351 2.626703 15 H s
73 -2.579090 3 C px 201 -2.491513 7 C dyy
Vector 221 Occ=0.000000D+00 E= 2.252994D+00
MO Center= -1.6D+00, 2.7D-01, 1.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.063512 3 C s 321 -5.967741 12 H s
43 5.624899 2 C s 10 5.366916 1 O s
130 -5.355597 5 C s 73 5.291626 3 C px
39 -4.712659 2 C s 102 4.501296 4 C px
101 -4.434307 4 C s 12 4.136759 1 O py
Vector 222 Occ=0.000000D+00 E= 2.269331D+00
MO Center= 1.3D+00, 3.9D-01, -1.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 10.776665 11 O s 72 -8.120245 3 C s
361 -7.170440 16 H s 68 5.790093 3 C s
130 5.481156 5 C s 302 5.224719 11 O py
132 5.063141 5 C py 155 -4.611107 6 C s
184 4.592112 7 C s 39 -4.561446 2 C s
Vector 223 Occ=0.000000D+00 E= 2.292963D+00
MO Center= 3.2D-01, -2.1D-01, -6.6D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 4.294471 5 C px 300 -3.975264 11 O s
170 3.850325 6 C dxy 155 3.591374 6 C s
199 2.921570 7 C dxy 72 2.638278 3 C s
101 2.343918 4 C s 301 2.237472 11 O px
97 2.224290 4 C s 157 2.112419 6 C py
Vector 224 Occ=0.000000D+00 E= 2.349296D+00
MO Center= -3.5D-01, 5.9D-01, 5.6D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.502046 1 O s 300 -9.173576 11 O s
97 5.682176 4 C s 140 5.339142 5 C dxx
127 5.226108 5 C px 155 5.192821 6 C s
184 -5.097793 7 C s 53 -4.977828 2 C dxx
68 -4.840061 3 C s 40 4.662198 2 C px
Vector 225 Occ=0.000000D+00 E= 2.396249D+00
MO Center= -5.6D-01, 5.1D-01, 1.3D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.776014 1 O s 101 -8.128157 4 C s
126 7.319715 5 C s 43 6.643627 2 C s
213 -5.554872 8 N s 72 -5.021225 3 C s
157 -4.859143 6 C py 53 -4.701664 2 C dxx
127 -4.407483 5 C px 140 -4.285420 5 C dxx
Vector 226 Occ=0.000000D+00 E= 2.429061D+00
MO Center= 1.5D+00, -1.6D+00, -5.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.832461 9 O s 217 5.688647 8 N s
213 -4.865286 8 N s 155 -4.519348 6 C s
243 -3.345372 9 O px 214 -3.182318 8 N px
271 2.903919 10 O s 10 -2.659508 1 O s
39 -2.578525 2 C s 245 2.511940 9 O pz
Vector 227 Occ=0.000000D+00 E= 2.433711D+00
MO Center= -5.6D-01, -4.1D-01, 2.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.128853 10 O s 68 5.072955 3 C s
83 5.018116 3 C dxy 112 5.025475 4 C dxy
331 4.878340 13 H s 341 -4.288333 14 H s
10 -4.080562 1 O s 85 -3.855762 3 C dyy
97 -3.622818 4 C s 54 3.459705 2 C dxy
Vector 228 Occ=0.000000D+00 E= 2.456238D+00
MO Center= -5.5D-02, 2.2D-01, 1.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.743660 3 C s 39 -8.553749 2 C s
83 7.275804 3 C dxy 68 7.067621 3 C s
130 -7.049425 5 C s 112 6.998455 4 C dxy
97 -6.784844 4 C s 126 6.177590 5 C s
199 -5.933459 7 C dxy 331 5.860595 13 H s
Vector 229 Occ=0.000000D+00 E= 2.468273D+00
MO Center= 6.0D-01, 6.7D-01, -4.7D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.146568 11 O s 97 -5.711319 4 C s
68 4.437773 3 C s 127 -4.040099 5 C px
141 3.949736 5 C dxy 101 3.854108 4 C s
43 -3.766782 2 C s 341 -3.698085 14 H s
114 3.531496 4 C dyy 331 3.417793 13 H s
Vector 230 Occ=0.000000D+00 E= 2.497219D+00
MO Center= 5.3D-01, -9.9D-01, -3.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.069621 4 C s 72 6.505203 3 C s
43 -6.359492 2 C s 271 4.826804 10 O s
130 -4.307275 5 C s 242 -3.933783 9 O s
45 -3.887231 2 C py 199 -3.520721 7 C dxy
132 -3.489560 5 C py 159 -3.274199 6 C s
Vector 231 Occ=0.000000D+00 E= 2.523809D+00
MO Center= -5.1D-01, 8.6D-01, 8.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.270178 3 C s 199 -1.603205 7 C dxy
130 -1.594521 5 C s 170 -1.427725 6 C dxy
351 1.380302 15 H s 39 -1.301340 2 C s
132 -1.250726 5 C py 101 1.221289 4 C s
184 0.976938 7 C s 201 -0.830400 7 C dyy
Vector 232 Occ=0.000000D+00 E= 2.592241D+00
MO Center= 1.1D+00, -1.8D+00, -2.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.328371 8 N s 300 -3.808046 11 O s
155 3.331699 6 C s 157 3.189690 6 C py
127 2.986089 5 C px 126 -2.939470 5 C s
184 -2.683260 7 C s 169 -2.597784 6 C dxx
228 2.565579 8 N dxy 242 2.527517 9 O s
Vector 233 Occ=0.000000D+00 E= 2.657279D+00
MO Center= -2.2D+00, 9.7D-01, 3.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.958585 3 C s 68 -3.427710 3 C s
130 -3.332763 5 C s 14 2.916661 1 O s
39 -2.931150 2 C s 101 2.268391 4 C s
199 2.272846 7 C dxy 126 -2.070421 5 C s
351 -2.041609 15 H s 159 -2.031409 6 C s
Vector 234 Occ=0.000000D+00 E= 2.682005D+00
MO Center= 1.1D+00, 9.2D-01, -1.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.498391 5 C s 185 -2.849340 7 C px
128 -2.670713 5 C py 156 -2.611663 6 C px
157 -2.526996 6 C py 97 2.301978 4 C s
304 -2.268913 11 O s 68 -2.169636 3 C s
141 2.114859 5 C dxy 131 2.093913 5 C px
Vector 235 Occ=0.000000D+00 E= 2.710517D+00
MO Center= -7.9D-01, 1.5D+00, 1.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.303618 3 C s 67 1.116313 3 C pz
184 1.105091 7 C s 97 -1.088538 4 C s
155 -1.006180 6 C s 63 -0.823184 3 C pz
39 -0.792442 2 C s 96 0.772657 4 C pz
38 -0.697054 2 C pz 351 0.669316 15 H s
Vector 236 Occ=0.000000D+00 E= 2.740602D+00
MO Center= -6.9D-01, 1.2D+00, 1.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.603352 5 C s 213 -1.398534 8 N s
157 -1.114985 6 C py 96 1.073745 4 C pz
185 -0.999281 7 C px 38 -0.862794 2 C pz
39 -0.837490 2 C s 67 -0.819338 3 C pz
156 -0.816642 6 C px 128 -0.782669 5 C py
Vector 237 Occ=0.000000D+00 E= 2.784165D+00
MO Center= 1.1D-01, 3.4D-01, -1.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.989900 8 N s 213 1.736772 8 N s
246 -1.589950 9 O s 72 1.527752 3 C s
125 1.379600 5 C pz 300 -1.175633 11 O s
130 -1.051100 5 C s 183 -1.029955 7 C pz
160 -0.999940 6 C px 121 -0.952212 5 C pz
Vector 238 Occ=0.000000D+00 E= 2.812397D+00
MO Center= -4.0D-01, 8.8D-01, 7.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.688242 3 C s 101 3.305244 4 C s
331 2.790452 13 H s 130 -2.729841 5 C s
341 2.662333 14 H s 132 -2.370231 5 C py
40 -2.125369 2 C px 300 -2.091861 11 O s
10 -1.782261 1 O s 68 1.769793 3 C s
Vector 239 Occ=0.000000D+00 E= 2.839602D+00
MO Center= -2.5D-01, 1.2D+00, 4.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.169841 5 C s 184 -3.208103 7 C s
40 3.163514 2 C px 341 -3.177588 14 H s
127 -3.042701 5 C px 331 -3.051955 13 H s
155 -2.794541 6 C s 39 2.700710 2 C s
128 -2.577381 5 C py 68 -2.281732 3 C s
Vector 240 Occ=0.000000D+00 E= 2.917123D+00
MO Center= -4.3D-01, 9.3D-01, 6.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.518512 4 C s 72 2.292406 3 C s
184 2.094131 7 C s 126 -1.862612 5 C s
43 -1.777646 2 C s 156 1.477983 6 C px
39 -1.342305 2 C s 130 -1.237531 5 C s
132 -1.230802 5 C py 45 -1.112530 2 C py
Vector 241 Occ=0.000000D+00 E= 2.935998D+00
MO Center= -7.8D-01, 1.6D-01, 1.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.214613 7 C s 186 5.571761 7 C py
155 -5.036596 6 C s 157 -4.552767 6 C py
97 4.527500 4 C s 351 4.459798 15 H s
68 -3.623505 3 C s 213 -3.464295 8 N s
331 -2.892289 13 H s 99 -2.778934 4 C py
Vector 242 Occ=0.000000D+00 E= 3.003760D+00
MO Center= -4.4D-01, 7.1D-01, 7.5D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.714731 8 N s 246 -2.256242 9 O s
213 2.235736 8 N s 275 -1.820999 10 O s
72 1.627511 3 C s 130 -1.407244 5 C s
39 1.137800 2 C s 184 -1.116499 7 C s
159 -1.095880 6 C s 300 -1.010343 11 O s
Vector 243 Occ=0.000000D+00 E= 3.014794D+00
MO Center= -4.1D-01, 8.4D-01, 6.5D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.909064 8 N s 125 0.852953 5 C pz
96 -0.778602 4 C pz 86 -0.771520 3 C dyz
101 -0.722021 4 C s 67 0.690528 3 C pz
183 0.680648 7 C pz 275 -0.667282 10 O s
202 0.651145 7 C dyz 46 -0.640703 2 C pz
Vector 244 Occ=0.000000D+00 E= 3.040730D+00
MO Center= -2.8D-01, 8.0D-01, 3.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.794409 5 C s 217 -1.542820 8 N s
72 1.495749 3 C s 213 -1.429119 8 N s
157 -1.224209 6 C py 101 1.154113 4 C s
127 -1.065543 5 C px 155 -1.068567 6 C s
246 1.034218 9 O s 130 -0.979236 5 C s
Vector 245 Occ=0.000000D+00 E= 3.088338D+00
MO Center= -1.1D+00, 7.4D-01, 1.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.880087 1 O s 300 5.892876 11 O s
126 4.453928 5 C s 157 -3.663781 6 C py
14 -3.543369 1 O s 43 3.486244 2 C s
101 -3.497088 4 C s 127 -3.005354 5 C px
213 -2.987281 8 N s 155 -2.703114 6 C s
Vector 246 Occ=0.000000D+00 E= 3.143583D+00
MO Center= 7.2D-01, -1.4D+00, -1.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.572573 8 N s 242 6.980325 9 O s
246 -6.556053 9 O s 271 6.118980 10 O s
275 -5.466195 10 O s 161 3.443122 6 C py
155 2.819137 6 C s 160 -2.520807 6 C px
157 2.462819 6 C py 351 -2.236878 15 H s
Vector 247 Occ=0.000000D+00 E= 3.165178D+00
MO Center= -1.4D-01, 1.6D-01, 5.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 7.338468 9 O s 275 -6.522977 10 O s
242 -5.603915 9 O s 271 5.083402 10 O s
218 -3.604882 8 N px 220 3.260341 8 N pz
68 2.612271 3 C s 10 -2.152101 1 O s
184 2.133290 7 C s 219 -2.013878 8 N py
Vector 248 Occ=0.000000D+00 E= 3.165802D+00
MO Center= 5.0D-01, -4.0D-01, -6.8D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.854463 10 O s 246 -7.277571 9 O s
271 -6.677229 10 O s 242 5.861594 9 O s
97 4.298077 4 C s 300 -4.115736 11 O s
218 3.886999 8 N px 220 -3.677980 8 N pz
155 3.481952 6 C s 72 -2.964458 3 C s
Vector 249 Occ=0.000000D+00 E= 3.177024D+00
MO Center= 2.5D-01, 4.8D-01, 2.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.772323 7 C s 300 10.591678 11 O s
97 -10.313901 4 C s 68 9.612446 3 C s
155 -8.534190 6 C s 10 -6.088336 1 O s
127 -6.007562 5 C px 126 5.695022 5 C s
40 -4.330246 2 C px 275 4.119711 10 O s
Vector 250 Occ=0.000000D+00 E= 3.210360D+00
MO Center= -6.4D-02, 4.3D-01, -8.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 7.000153 9 O s 242 -5.372425 9 O s
10 5.089260 1 O s 275 -4.547110 10 O s
300 3.601083 11 O s 126 3.185744 5 C s
218 -3.128020 8 N px 220 2.648643 8 N pz
40 2.597912 2 C px 271 2.547676 10 O s
Vector 251 Occ=0.000000D+00 E= 3.216477D+00
MO Center= -7.5D-01, 7.0D-01, 1.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 3.048286 10 O s 246 -1.831484 9 O s
126 -1.729508 5 C s 101 -1.663646 4 C s
300 -1.622295 11 O s 271 -1.490310 10 O s
97 1.385132 4 C s 217 -1.373855 8 N s
155 1.344711 6 C s 218 1.314687 8 N px
Vector 252 Occ=0.000000D+00 E= 3.240305D+00
MO Center= -4.4D-01, 1.6D-01, 6.5D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.895923 3 C s 130 -5.503471 5 C s
102 4.717484 4 C px 73 3.819041 3 C px
132 -3.792952 5 C py 43 3.403271 2 C s
44 -2.765226 2 C px 103 -2.669622 4 C py
155 -2.507504 6 C s 184 2.310156 7 C s
Vector 253 Occ=0.000000D+00 E= 3.244117D+00
MO Center= -3.4D-01, 1.0D+00, 6.1D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.684734 7 C s 97 -1.457497 4 C s
300 1.183268 11 O s 101 -1.007748 4 C s
155 -0.993814 6 C s 49 0.935730 2 C dxz
136 0.904541 5 C dxz 43 0.827809 2 C s
109 0.812255 4 C dyz 127 -0.772035 5 C px
Vector 254 Occ=0.000000D+00 E= 3.256155D+00
MO Center= 3.6D-02, 9.5D-01, 2.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.746237 3 C s 300 4.329578 11 O s
101 3.924191 4 C s 43 -3.868947 2 C s
155 -3.411683 6 C s 72 -3.184064 3 C s
97 -3.108252 4 C s 103 3.111034 4 C py
40 -2.838439 2 C px 10 -2.651219 1 O s
Vector 255 Occ=0.000000D+00 E= 3.270900D+00
MO Center= -2.0D-01, 6.5D-01, 2.8D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.131356 6 C s 97 -2.186715 4 C s
242 2.009729 9 O s 184 1.840832 7 C s
68 -1.413993 3 C s 72 1.264854 3 C s
128 1.201235 5 C py 41 1.101824 2 C py
213 -1.021767 8 N s 246 -1.012728 9 O s
Vector 256 Occ=0.000000D+00 E= 3.291900D+00
MO Center= -4.0D-01, 6.3D-01, 8.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.957321 4 C s 184 -5.174239 7 C s
155 -4.859689 6 C s 217 4.531656 8 N s
101 -4.397566 4 C s 43 3.179869 2 C s
275 -3.061858 10 O s 68 3.016749 3 C s
72 -2.853151 3 C s 128 -2.554830 5 C py
Vector 257 Occ=0.000000D+00 E= 3.296417D+00
MO Center= -5.1D-01, 1.3D+00, 7.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.885549 1 O s 184 -5.266994 7 C s
40 4.368513 2 C px 39 4.146334 2 C s
300 2.631842 11 O s 127 -2.596445 5 C px
331 -2.505685 13 H s 126 2.426172 5 C s
246 -2.407226 9 O s 242 2.284320 9 O s
Vector 258 Occ=0.000000D+00 E= 3.311762D+00
MO Center= -7.1D-01, 4.8D-01, 1.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.533540 3 C s 97 -4.756780 4 C s
101 4.395888 4 C s 155 4.247895 6 C s
126 3.994746 5 C s 99 3.701163 4 C py
184 -3.617404 7 C s 130 -3.341918 5 C s
132 -3.350372 5 C py 300 2.597059 11 O s
Vector 259 Occ=0.000000D+00 E= 3.332118D+00
MO Center= -4.2D-01, 7.7D-01, 6.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.478332 3 C s 271 2.066980 10 O s
157 -2.009587 6 C py 130 -1.910507 5 C s
127 -1.863167 5 C px 214 1.698461 8 N px
39 1.643849 2 C s 40 1.643952 2 C px
126 1.637336 5 C s 216 -1.618903 8 N pz
Vector 260 Occ=0.000000D+00 E= 3.355635D+00
MO Center= -1.0D+00, 1.1D+00, 1.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -5.305573 7 C s 39 5.264892 2 C s
126 -4.616275 5 C s 10 4.430478 1 O s
186 -3.847772 7 C py 155 3.657586 6 C s
72 -3.466028 3 C s 351 -3.247838 15 H s
157 2.987542 6 C py 40 2.678593 2 C px
Vector 261 Occ=0.000000D+00 E= 3.379739D+00
MO Center= -1.7D-01, 7.2D-01, 4.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.650545 3 C s 101 8.136630 4 C s
130 -5.981106 5 C s 43 -5.288130 2 C s
132 -4.884368 5 C py 159 -4.327372 6 C s
45 -3.972997 2 C py 188 -3.250607 7 C s
189 3.217860 7 C px 160 -3.168924 6 C px
Vector 262 Occ=0.000000D+00 E= 3.395238D+00
MO Center= 1.3D-01, 2.5D-01, -1.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.822797 5 C s 72 -4.835508 3 C s
39 -4.728752 2 C s 68 3.854886 3 C s
97 -3.656949 4 C s 130 3.653199 5 C s
217 -3.658675 8 N s 132 3.381266 5 C py
186 3.115931 7 C py 159 2.813311 6 C s
Vector 263 Occ=0.000000D+00 E= 3.427124D+00
MO Center= -6.8D-01, 6.5D-01, 8.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.647096 2 C s 127 6.183818 5 C px
155 5.701829 6 C s 68 -5.394337 3 C s
184 -4.879315 7 C s 97 4.584970 4 C s
157 4.342623 6 C py 300 -3.854383 11 O s
126 -3.669472 5 C s 156 -3.051872 6 C px
Vector 264 Occ=0.000000D+00 E= 3.451909D+00
MO Center= -1.4D-01, 1.1D+00, 4.4D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -1.668081 4 C s 68 1.646830 3 C s
39 -1.430373 2 C s 126 1.079305 5 C s
184 0.968976 7 C s 115 0.956884 4 C dyz
100 -0.832940 4 C pz 144 0.833545 5 C dyz
84 0.821501 3 C dxz 40 -0.805462 2 C px
Vector 265 Occ=0.000000D+00 E= 3.470126D+00
MO Center= -6.7D-01, 6.1D-01, 1.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.405352 2 C s 184 -3.347578 7 C s
68 -3.187765 3 C s 155 3.007911 6 C s
97 2.834318 4 C s 271 2.735386 10 O s
126 -2.585845 5 C s 217 2.418742 8 N s
127 2.343740 5 C px 99 -1.746230 4 C py
Vector 266 Occ=0.000000D+00 E= 3.475406D+00
MO Center= -2.8D-01, 6.8D-01, 4.7D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.334075 2 C s 97 -2.244938 4 C s
101 2.198634 4 C s 126 2.140308 5 C s
10 -2.062258 1 O s 184 -1.921417 7 C s
72 1.633008 3 C s 43 -1.576134 2 C s
170 -1.442755 6 C dxy 300 -1.415840 11 O s
Vector 267 Occ=0.000000D+00 E= 3.484146D+00
MO Center= -2.0D-01, 6.5D-01, 2.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -13.781313 3 C s 39 12.731929 2 C s
97 12.219878 4 C s 126 -11.468152 5 C s
155 10.220048 6 C s 184 -9.110749 7 C s
40 5.759200 2 C px 70 5.708823 3 C py
99 -4.865912 4 C py 186 -4.765573 7 C py
Vector 268 Occ=0.000000D+00 E= 3.493637D+00
MO Center= -5.6D-01, 6.3D-01, 8.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.066962 2 C s 68 -4.419319 3 C s
184 -4.428209 7 C s 97 3.623132 4 C s
155 3.238513 6 C s 126 -2.870852 5 C s
40 2.260361 2 C px 70 2.010196 3 C py
186 -1.765125 7 C py 99 -1.516461 4 C py
Vector 269 Occ=0.000000D+00 E= 3.501117D+00
MO Center= -4.9D-01, 6.6D-01, 7.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.679738 2 C s 68 -13.317755 3 C s
126 -11.838083 5 C s 97 11.137222 4 C s
184 -10.814508 7 C s 155 10.573859 6 C s
186 -5.601016 7 C py 40 5.340652 2 C px
70 5.307894 3 C py 127 4.746347 5 C px
Vector 270 Occ=0.000000D+00 E= 3.564562D+00
MO Center= -2.2D-01, 7.8D-01, 3.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.805665 2 C s 68 -5.041181 3 C s
184 -2.993117 7 C s 40 2.866260 2 C px
70 2.874203 3 C py 72 2.574163 3 C s
128 2.335969 5 C py 93 -2.140190 4 C s
141 -2.113189 5 C dxy 102 1.865648 4 C px
Vector 271 Occ=0.000000D+00 E= 3.599182D+00
MO Center= -3.2D-01, 6.2D-01, 6.4D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.231142 5 C s 97 -4.698005 4 C s
155 -4.103962 6 C s 68 2.467069 3 C s
157 -2.281229 6 C py 186 2.033501 7 C py
127 -1.982089 5 C px 198 -1.822007 7 C dxx
184 1.798622 7 C s 142 -1.776838 5 C dxz
Vector 272 Occ=0.000000D+00 E= 3.614955D+00
MO Center= -4.1D-01, 1.0D+00, 7.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.851518 5 C s 155 -4.866413 6 C s
184 4.621716 7 C s 97 -3.832397 4 C s
39 -3.492208 2 C s 68 3.042207 3 C s
127 -2.423593 5 C px 331 2.410128 13 H s
341 -2.349348 14 H s 99 2.306642 4 C py
Vector 273 Occ=0.000000D+00 E= 3.630518D+00
MO Center= -4.1D-01, 6.7D-01, 8.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.893612 6 C s 156 -3.309823 6 C px
184 -3.300803 7 C s 185 -3.241932 7 C px
126 -3.162348 5 C s 114 -2.983912 4 C dyy
331 -2.958115 13 H s 85 2.839553 3 C dyy
341 2.590343 14 H s 97 2.155038 4 C s
Vector 274 Occ=0.000000D+00 E= 3.640693D+00
MO Center= -3.5D-01, 1.3D+00, 5.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.745219 6 C s 184 -6.500692 7 C s
126 -6.427503 5 C s 97 6.121637 4 C s
99 -4.735643 4 C py 39 4.541533 2 C s
68 -4.392227 3 C s 40 4.294749 2 C px
127 4.243650 5 C px 70 3.981956 3 C py
Vector 275 Occ=0.000000D+00 E= 3.683826D+00
MO Center= -6.9D-01, 5.9D-01, 1.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.235089 5 C s 157 -5.220892 6 C py
127 -4.477563 5 C px 97 -3.690255 4 C s
155 -3.193363 6 C s 54 -2.948324 2 C dxy
300 2.844568 11 O s 217 -2.803623 8 N s
141 2.358422 5 C dxy 180 -2.221643 7 C s
Vector 276 Occ=0.000000D+00 E= 3.697926D+00
MO Center= -1.2D+00, 1.4D+00, 1.9D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.245069 6 C s 126 -1.858478 5 C s
127 1.670765 5 C px 97 1.287655 4 C s
54 1.157170 2 C dxy 300 -1.122825 11 O s
184 -0.952520 7 C s 326 0.920777 12 H pz
161 0.878558 6 C py 157 0.864277 6 C py
Vector 277 Occ=0.000000D+00 E= 3.742945D+00
MO Center= 4.2D-01, 1.2D+00, 1.0D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.054962 6 C s 184 -1.687059 7 C s
39 1.621750 2 C s 126 -1.443539 5 C s
68 -1.412823 3 C s 144 1.309351 5 C dyz
57 -1.289274 2 C dyz 97 1.227114 4 C s
173 1.015634 6 C dyz 127 0.976160 5 C px
Vector 278 Occ=0.000000D+00 E= 3.752015D+00
MO Center= 1.9D-01, -1.3D-01, -3.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -3.131593 3 C s 54 2.989593 2 C dxy
102 -2.968089 4 C px 132 2.306399 5 C py
69 2.221053 3 C px 130 2.178707 5 C s
41 1.975621 2 C py 43 -1.888618 2 C s
111 -1.880856 4 C dxx 141 1.787854 5 C dxy
Vector 279 Occ=0.000000D+00 E= 3.828611D+00
MO Center= -2.3D-01, 4.6D-01, 2.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 18.018953 6 C s 126 -17.739232 5 C s
39 17.292658 2 C s 184 -16.913969 7 C s
97 14.913556 4 C s 68 -14.688569 3 C s
40 6.426041 2 C px 127 6.038513 5 C px
70 5.695391 3 C py 99 -5.704543 4 C py
Vector 280 Occ=0.000000D+00 E= 3.840222D+00
MO Center= -3.6D-01, 2.6D+00, 7.5D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.864161 6 C s 126 -1.847269 5 C s
39 1.714951 2 C s 184 -1.540175 7 C s
68 -1.493020 3 C s 97 1.281206 4 C s
275 -0.850665 10 O s 346 0.815246 14 H pz
336 0.778465 13 H pz 349 -0.679520 14 H pz
Vector 281 Occ=0.000000D+00 E= 3.855986D+00
MO Center= 7.0D-02, 3.8D-01, 5.1D-04, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -10.163319 6 C s 126 10.078693 5 C s
39 -8.788320 2 C s 68 8.144794 3 C s
184 7.875143 7 C s 97 -7.550512 4 C s
127 -5.377686 5 C px 72 4.732337 3 C s
112 -4.715138 4 C dxy 157 -4.690862 6 C py
Vector 282 Occ=0.000000D+00 E= 3.886553D+00
MO Center= -7.7D-01, 2.0D+00, 1.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.004644 2 C s 101 -0.973318 4 C s
336 0.792811 13 H pz 86 0.769118 3 C dyz
339 -0.740415 13 H pz 346 -0.647174 14 H pz
112 -0.632228 4 C dxy 349 0.617053 14 H pz
73 0.590440 3 C px 80 -0.581337 3 C dyz
Vector 283 Occ=0.000000D+00 E= 3.899947D+00
MO Center= -3.4D-01, 2.4D-01, 7.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -3.123595 5 C s 101 2.899398 4 C s
83 2.574811 3 C dxy 72 2.394203 3 C s
112 2.339041 4 C dxy 43 -2.231471 2 C s
155 2.189041 6 C s 39 2.123952 2 C s
199 -1.916786 7 C dxy 300 -1.737439 11 O s
Vector 284 Occ=0.000000D+00 E= 3.908266D+00
MO Center= 6.3D-02, 7.7D-01, 4.1D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.013207 4 C s 43 -3.252791 2 C s
72 2.797929 3 C s 83 2.527467 3 C dxy
199 -2.051873 7 C dxy 112 1.891777 4 C dxy
126 -1.899402 5 C s 45 -1.853212 2 C py
300 -1.669407 11 O s 130 -1.576340 5 C s
Vector 285 Occ=0.000000D+00 E= 3.916199D+00
MO Center= -1.8D+00, 1.2D+00, 2.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.315966 3 C s 101 5.720508 4 C s
130 -5.080266 5 C s 132 -3.651868 5 C py
43 -3.490203 2 C s 184 3.502747 7 C s
159 -3.417023 6 C s 39 -2.524036 2 C s
10 -2.506663 1 O s 68 -2.395506 3 C s
Vector 286 Occ=0.000000D+00 E= 3.961746D+00
MO Center= -9.9D-01, 9.1D-01, 1.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.942948 3 C s 184 5.180237 7 C s
39 -4.812848 2 C s 97 -4.409940 4 C s
155 -4.350613 6 C s 64 -4.201775 3 C s
331 3.565171 13 H s 82 -2.825734 3 C dxx
70 -2.762476 3 C py 85 -2.765390 3 C dyy
Vector 287 Occ=0.000000D+00 E= 3.975801D+00
MO Center= -4.4D-01, 9.3D-01, 7.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.138355 7 C s 97 -4.288893 4 C s
341 -3.429480 14 H s 180 -3.268196 7 C s
351 3.009023 15 H s 93 2.765612 4 C s
112 2.742329 4 C dxy 155 -2.669100 6 C s
114 2.603567 4 C dyy 201 -2.586951 7 C dyy
Vector 288 Occ=0.000000D+00 E= 4.012228D+00
MO Center= -2.7D-01, 8.9D-01, 6.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.971927 5 C s 155 -6.715312 6 C s
83 3.362915 3 C dxy 97 -3.373256 4 C s
72 3.258804 3 C s 68 2.861382 3 C s
331 2.802865 13 H s 157 -2.624679 6 C py
127 -2.270933 5 C px 53 2.204475 2 C dxx
Vector 289 Occ=0.000000D+00 E= 4.036783D+00
MO Center= -2.2D-01, 6.6D-01, 4.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.275564 4 C s 68 -5.918255 3 C s
126 -4.921615 5 C s 43 4.730366 2 C s
351 3.980864 15 H s 341 3.868101 14 H s
101 -3.658105 4 C s 114 -3.547336 4 C dyy
112 -3.454883 4 C dxy 331 -3.426771 13 H s
Vector 290 Occ=0.000000D+00 E= 4.071164D+00
MO Center= -1.2D+00, 6.4D-01, 1.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.604744 2 C s 101 -4.539346 4 C s
73 3.348598 3 C px 155 3.150132 6 C s
39 -2.554656 2 C s 45 2.183821 2 C py
102 2.086463 4 C px 130 -1.726292 5 C s
170 -1.679687 6 C dxy 184 1.609878 7 C s
Vector 291 Occ=0.000000D+00 E= 4.118749D+00
MO Center= -3.1D-01, 1.2D+00, 6.6D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -8.644999 3 C s 39 8.218564 2 C s
184 -3.634920 7 C s 35 -3.050685 2 C s
72 2.847379 3 C s 40 2.789815 2 C px
97 2.288274 4 C s 83 2.240840 3 C dxy
56 -2.101021 2 C dyy 70 2.064870 3 C py
Vector 292 Occ=0.000000D+00 E= 4.143954D+00
MO Center= 4.4D-01, 8.3D-01, -2.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.964785 3 C s 130 -4.149269 5 C s
102 3.700595 4 C px 43 2.764844 2 C s
132 -2.686332 5 C py 73 2.572729 3 C px
68 2.553444 3 C s 70 -2.409309 3 C py
180 2.382116 7 C s 151 -2.267975 6 C s
Vector 293 Occ=0.000000D+00 E= 4.148659D+00
MO Center= 5.1D-01, 1.1D+00, -3.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.068528 3 C s 97 -8.075279 4 C s
101 -6.131260 4 C s 43 5.962605 2 C s
39 -5.314802 2 C s 184 4.393266 7 C s
64 -4.233314 3 C s 126 3.922748 5 C s
73 3.740622 3 C px 102 3.742687 4 C px
Vector 294 Occ=0.000000D+00 E= 4.190255D+00
MO Center= -2.7D-01, 5.5D-01, 6.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.621954 4 C s 43 6.210424 2 C s
101 -5.908363 4 C s 112 5.031346 4 C dxy
126 -4.539865 5 C s 155 -3.948509 6 C s
341 -3.828515 14 H s 184 3.766785 7 C s
73 3.670290 3 C px 83 3.572924 3 C dxy
Vector 295 Occ=0.000000D+00 E= 4.209458D+00
MO Center= -9.2D-01, 2.0D+00, 1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 6.191123 4 C px 155 -6.167410 6 C s
69 5.605054 3 C px 97 -5.163397 4 C s
128 -4.715075 5 C py 68 4.332323 3 C s
10 -3.339272 1 O s 101 2.980945 4 C s
126 2.941506 5 C s 93 2.643162 4 C s
Vector 296 Occ=0.000000D+00 E= 4.227299D+00
MO Center= -6.7D-01, 1.3D+00, 9.8D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.653720 7 C s 41 5.121090 2 C py
69 4.098338 3 C px 98 3.706515 4 C px
300 3.012985 11 O s 39 -2.810724 2 C s
127 -2.764811 5 C px 186 2.454729 7 C py
155 -2.304584 6 C s 185 -2.116233 7 C px
Vector 297 Occ=0.000000D+00 E= 4.297688D+00
MO Center= 1.2D-02, -2.2D-01, 3.9D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.442976 2 C dyy 127 3.385936 5 C px
97 2.877205 4 C s 156 -2.629269 6 C px
199 2.582185 7 C dxy 126 -2.254963 5 C s
35 2.103124 2 C s 39 -2.109050 2 C s
72 -2.033351 3 C s 155 2.035574 6 C s
Vector 298 Occ=0.000000D+00 E= 4.382473D+00
MO Center= -5.5D-01, -6.0D-01, 8.0D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 7.915368 6 C px 185 7.638763 7 C px
128 6.843126 5 C py 41 -6.565290 2 C py
72 5.234303 3 C s 130 -4.253833 5 C s
69 -4.088624 3 C px 155 -3.992143 6 C s
98 -3.763861 4 C px 43 3.534834 2 C s
Vector 299 Occ=0.000000D+00 E= 4.487207D+00
MO Center= -1.9D-01, 5.9D-01, 3.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 -6.782439 5 C dyy 170 6.680970 6 C dxy
56 6.570498 2 C dyy 199 5.892684 7 C dxy
126 5.771974 5 C s 93 5.709328 4 C s
64 -5.680284 3 C s 169 5.611385 6 C dxx
111 5.358780 4 C dxx 39 -5.321950 2 C s
Vector 300 Occ=0.000000D+00 E= 4.543217D+00
MO Center= -4.0D-01, 4.5D-01, 6.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.209410 7 C s 199 4.476441 7 C dxy
331 4.458492 13 H s 351 -4.365947 15 H s
39 -3.520558 2 C s 126 3.509532 5 C s
170 3.147638 6 C dxy 97 -3.029269 4 C s
85 -2.800302 3 C dyy 83 2.758476 3 C dxy
Vector 301 Occ=0.000000D+00 E= 4.621754D+00
MO Center= 4.7D-01, -4.0D-01, -7.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.215574 4 C dxy 97 3.097168 4 C s
213 2.839285 8 N s 341 -2.361193 14 H s
169 -2.049873 6 C dxx 180 2.048398 7 C s
143 1.937981 5 C dyy 184 -1.931308 7 C s
198 1.808271 7 C dxx 172 -1.644195 6 C dyy
Vector 302 Occ=0.000000D+00 E= 4.694870D+00
MO Center= -5.8D-02, 3.9D-01, 5.2D-04, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.235714 4 C s 184 -3.362675 7 C s
68 -3.246060 3 C s 127 3.247286 5 C px
341 -3.143598 14 H s 112 2.853241 4 C dxy
331 2.748856 13 H s 155 2.687791 6 C s
114 2.597584 4 C dyy 40 2.573031 2 C px
Vector 303 Occ=0.000000D+00 E= 4.758121D+00
MO Center= 2.4D-01, -5.0D-01, -3.8D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.198935 5 C s 184 4.025295 7 C s
213 -4.009399 8 N s 157 -3.065338 6 C py
97 -2.682678 4 C s 39 -2.394153 2 C s
68 2.167290 3 C s 186 1.989463 7 C py
127 -1.978863 5 C px 43 1.819484 2 C s
Vector 304 Occ=0.000000D+00 E= 4.794201D+00
MO Center= 8.9D-01, -1.7D+00, -1.5D-01, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.558150 7 C s 156 3.425317 6 C px
126 -2.543605 5 C s 128 2.135593 5 C py
39 -2.018316 2 C s 185 2.016336 7 C px
225 1.547296 8 N dyz 231 -1.498986 8 N dyz
40 -1.456673 2 C px 68 1.350339 3 C s
Vector 305 Occ=0.000000D+00 E= 4.823348D+00
MO Center= 9.7D-02, -4.4D-02, -2.0D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 2.989876 7 C dxy 43 2.928589 2 C s
170 2.726374 6 C dxy 102 2.568002 4 C px
72 2.372858 3 C s 351 -1.959442 15 H s
39 1.793134 2 C s 132 -1.789919 5 C py
41 -1.715650 2 C py 157 1.716548 6 C py
Vector 306 Occ=0.000000D+00 E= 4.879656D+00
MO Center= 4.1D-01, -4.5D-01, -6.6D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.274655 3 C s 126 1.180619 5 C s
155 -0.984035 6 C s 130 -0.967926 5 C s
102 0.920409 4 C px 299 0.883475 11 O pz
68 0.838215 3 C s 133 -0.795986 5 C pz
9 0.779117 1 O pz 295 -0.708839 11 O pz
Vector 307 Occ=0.000000D+00 E= 4.911579D+00
MO Center= -2.0D+00, 2.5D-01, 2.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.367862 1 O pz 275 1.341437 10 O s
72 -1.264994 3 C s 246 -1.259885 9 O s
5 -1.086066 1 O pz 218 1.058805 8 N px
46 -1.011898 2 C pz 13 -0.994365 1 O pz
132 0.867944 5 C py 102 -0.833820 4 C px
Vector 308 Occ=0.000000D+00 E= 4.925726D+00
MO Center= 1.2D+00, -1.5D+00, -5.4D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.545264 8 N px 275 1.475948 10 O s
43 -1.388404 2 C s 101 1.350008 4 C s
246 -1.055137 9 O s 102 -1.003416 4 C px
126 -1.006585 5 C s 219 0.964211 8 N py
132 0.942086 5 C py 157 0.900120 6 C py
Vector 309 Occ=0.000000D+00 E= 4.928972D+00
MO Center= 9.9D-01, -1.9D+00, -4.0D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.834597 3 C s 217 3.477787 8 N s
130 -3.327789 5 C s 246 -2.302785 9 O s
160 -2.282334 6 C px 161 2.246645 6 C py
132 -2.213472 5 C py 159 -2.082759 6 C s
102 1.960840 4 C px 73 1.916333 3 C px
Vector 310 Occ=0.000000D+00 E= 4.950002D+00
MO Center= 1.6D+00, -1.1D+00, -4.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.966476 3 C s 130 -3.243159 5 C s
101 3.189366 4 C s 132 -2.455758 5 C py
159 -2.415582 6 C s 217 2.162137 8 N s
275 -2.036780 10 O s 43 -1.923364 2 C s
45 -1.709076 2 C py 188 -1.701351 7 C s
Vector 311 Occ=0.000000D+00 E= 4.981245D+00
MO Center= -9.4D-01, -1.9D-01, 1.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.140269 2 C s 101 -1.801043 4 C s
54 1.778545 2 C dxy 64 -1.500949 3 C s
190 -1.465094 7 C py 182 1.406184 7 C py
73 1.325334 3 C px 85 -1.328484 3 C dyy
37 1.285680 2 C py 112 1.249163 4 C dxy
Vector 312 Occ=0.000000D+00 E= 5.011345D+00
MO Center= 7.6D-01, -1.0D+00, -1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -3.511745 8 N s 170 3.438785 6 C dxy
213 2.459412 8 N s 157 2.182307 6 C py
199 2.099748 7 C dxy 72 1.983027 3 C s
246 1.990992 9 O s 83 -1.953007 3 C dxy
43 1.869450 2 C s 351 -1.754210 15 H s
Vector 313 Occ=0.000000D+00 E= 5.020303D+00
MO Center= -2.2D-01, 1.3D+00, 4.8D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.718599 3 C dxy 112 2.669775 4 C dxy
72 2.419656 3 C s 184 -2.116437 7 C s
130 -1.959436 5 C s 102 1.905712 4 C px
341 -1.841652 14 H s 331 1.803451 13 H s
132 -1.748534 5 C py 85 -1.733939 3 C dyy
Vector 314 Occ=0.000000D+00 E= 5.145745D+00
MO Center= 1.5D-01, 4.3D-01, -3.6D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -3.652257 8 N s 170 3.622026 6 C dxy
141 -3.134982 5 C dxy 124 3.105675 5 C py
184 2.942718 7 C s 126 2.884490 5 C s
155 -2.827507 6 C s 199 2.560570 7 C dxy
156 2.346806 6 C px 128 2.201971 5 C py
Vector 315 Occ=0.000000D+00 E= 5.168890D+00
MO Center= 1.2D-01, -7.4D-01, -2.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.326800 8 N s 126 -3.886810 5 C s
217 -3.442964 8 N s 169 -3.281970 6 C dxx
184 -3.224921 7 C s 155 3.010214 6 C s
151 -2.857604 6 C s 157 2.660591 6 C py
97 2.400374 4 C s 170 -2.284084 6 C dxy
Vector 316 Occ=0.000000D+00 E= 5.342964D+00
MO Center= 1.1D+00, -1.8D+00, -2.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.721794 5 C s 213 -3.408959 8 N s
157 -3.382747 6 C py 228 3.229038 8 N dxy
155 -2.740348 6 C s 184 2.624291 7 C s
215 -2.635285 8 N py 151 1.945348 6 C s
156 1.905014 6 C px 172 1.836587 6 C dyy
Vector 317 Occ=0.000000D+00 E= 5.369412D+00
MO Center= 7.7D-01, -1.8D+00, -4.6D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.941617 7 C s 170 -2.435359 6 C dxy
169 2.317562 6 C dxx 127 -1.903538 5 C px
180 -1.884380 7 C s 230 -1.853624 8 N dyy
155 -1.774903 6 C s 227 1.724361 8 N dxx
101 1.713956 4 C s 97 -1.704991 4 C s
Vector 318 Occ=0.000000D+00 E= 5.588324D+00
MO Center= -2.0D+00, 8.5D-01, 2.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.441071 7 C s 40 -2.107275 2 C px
53 -1.922182 2 C dxx 83 -1.536275 3 C dxy
199 1.520028 7 C dxy 8 1.500200 1 O py
331 -1.252234 13 H s 39 -1.229614 2 C s
127 1.140419 5 C px 68 1.125169 3 C s
Vector 319 Occ=0.000000D+00 E= 5.661824D+00
MO Center= 1.1D+00, 8.3D-01, -1.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.919130 6 C s 184 -5.883339 7 C s
126 -4.306943 5 C s 157 3.800613 6 C py
127 3.716701 5 C px 97 3.503591 4 C s
39 3.144837 2 C s 186 -3.067398 7 C py
68 -2.979187 3 C s 170 -2.703092 6 C dxy
Vector 320 Occ=0.000000D+00 E= 6.013861D+00
MO Center= -8.0D-01, 7.3D-01, 1.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.273671 3 C s 101 3.629248 4 C s
130 -2.892526 5 C s 43 -2.630774 2 C s
155 -2.275465 6 C s 132 -2.081821 5 C py
127 -1.925591 5 C px 45 -1.911305 2 C py
97 -1.878723 4 C s 213 -1.815440 8 N s
Vector 321 Occ=0.000000D+00 E= 6.078875D+00
MO Center= -1.5D-01, 4.5D-01, 2.2D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.036021 3 C s 112 -2.957908 4 C dxy
83 -2.932246 3 C dxy 97 -2.887387 4 C s
199 2.541205 7 C dxy 56 2.374326 2 C dyy
184 2.333025 7 C s 143 -2.194539 5 C dyy
170 2.167461 6 C dxy 155 -1.795057 6 C s
Vector 322 Occ=0.000000D+00 E= 6.094236D+00
MO Center= 1.1D+00, -1.5D+00, -1.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.981700 4 C s 184 -2.784399 7 C s
155 2.572512 6 C s 170 -2.566987 6 C dxy
126 -2.426639 5 C s 143 2.420122 5 C dyy
68 -2.280693 3 C s 39 2.140954 2 C s
213 -1.956792 8 N s 112 1.924762 4 C dxy
Vector 323 Occ=0.000000D+00 E= 6.268168D+00
MO Center= 1.1D+00, -2.1D+00, -2.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 1.715154 8 N px 212 -1.567713 8 N pz
258 1.334381 9 O dxz 246 -1.321219 9 O s
275 1.295786 10 O s 239 1.265580 9 O px
269 1.015552 10 O py 231 1.000176 8 N dyz
289 -0.987374 10 O dyz 228 -0.967762 8 N dxy
Vector 324 Occ=0.000000D+00 E= 6.625634D+00
MO Center= 1.0D+00, -2.3D+00, -7.0D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -1.345335 7 C s 157 1.255090 6 C py
39 1.244459 2 C s 126 -1.221527 5 C s
213 1.137700 8 N s 186 -0.829489 7 C py
254 0.788918 9 O dyz 97 0.761760 4 C s
127 0.761388 5 C px 251 0.757103 9 O dxy
Vector 325 Occ=0.000000D+00 E= 6.664745D+00
MO Center= 1.3D+00, -2.1D+00, -3.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.574060 3 C s 130 -1.309788 5 C s
254 -1.166672 9 O dyz 156 1.144329 6 C px
126 -0.990724 5 C s 102 0.881401 4 C px
251 -0.880347 9 O dxy 132 -0.869962 5 C py
184 0.870134 7 C s 283 -0.790942 10 O dyz
Vector 326 Occ=0.000000D+00 E= 6.703481D+00
MO Center= 1.4D+00, -2.1D+00, -3.9D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.799545 8 N s 213 1.245276 8 N s
157 1.177009 6 C py 72 -1.117659 3 C s
156 -1.030158 6 C px 184 -0.920166 7 C s
253 -0.758995 9 O dyy 161 0.745387 6 C py
215 0.740368 8 N py 281 0.726752 10 O dxz
Vector 327 Occ=0.000000D+00 E= 6.710638D+00
MO Center= 9.9D-01, -2.3D+00, -4.6D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.124691 7 C s 39 -1.671941 2 C s
72 -1.152601 3 C s 280 1.081366 10 O dxy
214 -1.060750 8 N px 242 0.996770 9 O s
186 0.946218 7 C py 216 0.938082 8 N pz
126 -0.909270 5 C s 271 -0.888839 10 O s
Vector 328 Occ=0.000000D+00 E= 6.735513D+00
MO Center= -1.3D+00, 6.7D-01, 2.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.592069 1 O dyz 312 1.110973 11 O dyz
28 -0.965023 1 O dyz 318 -0.673929 11 O dyz
72 0.433393 3 C s 57 0.354345 2 C dyz
102 0.336357 4 C px 130 -0.335209 5 C s
217 0.313301 8 N s 132 -0.301388 5 C py
Vector 329 Occ=0.000000D+00 E= 6.756305D+00
MO Center= 4.8D-01, 7.1D-01, -4.5D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
312 1.574882 11 O dyz 22 -1.141882 1 O dyz
318 -0.980280 11 O dyz 72 0.775192 3 C s
28 0.708615 1 O dyz 130 -0.577436 5 C s
144 0.492357 5 C dyz 132 -0.476299 5 C py
102 0.464043 4 C px 57 -0.390150 2 C dyz
Vector 330 Occ=0.000000D+00 E= 6.800409D+00
MO Center= -2.0D+00, 7.2D-01, 2.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.711109 1 O dxz 26 -1.131972 1 O dxz
310 -0.897980 11 O dxz 55 -0.625717 2 C dxz
316 0.592621 11 O dxz 142 0.327048 5 C dxz
184 0.296751 7 C s 13 -0.271390 1 O pz
155 -0.231842 6 C s 18 0.226821 1 O dxx
Vector 331 Occ=0.000000D+00 E= 6.818194D+00
MO Center= 1.2D+00, -1.8D+00, -1.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.917973 2 C s 170 -0.847171 6 C dxy
283 -0.820390 10 O dyz 280 -0.786484 10 O dxy
184 -0.739449 7 C s 213 0.713976 8 N s
310 0.707311 11 O dxz 289 0.618190 10 O dyz
250 -0.601292 9 O dxx 199 -0.565335 7 C dxy
Vector 332 Occ=0.000000D+00 E= 6.823114D+00
MO Center= 1.2D+00, 2.5D-01, -1.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 1.574870 11 O dxz 316 -1.074734 11 O dxz
20 0.832382 1 O dxz 142 -0.744282 5 C dxz
26 -0.570805 1 O dxz 170 0.559945 6 C dxy
155 0.396660 6 C s 199 0.396650 7 C dxy
55 -0.374129 2 C dxz 72 0.370305 3 C s
Vector 333 Occ=0.000000D+00 E= 6.861594D+00
MO Center= 1.1D+00, -2.3D+00, -1.7D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.256478 5 C s 156 -2.153980 6 C px
184 -1.852161 7 C s 128 -1.427593 5 C py
157 -1.424734 6 C py 72 1.118253 3 C s
185 -1.077191 7 C px 101 0.902127 4 C s
214 0.879075 8 N px 280 0.761028 10 O dxy
Vector 334 Occ=0.000000D+00 E= 6.907679D+00
MO Center= 1.2D+00, -2.2D+00, -2.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.947400 7 C s 156 1.597089 6 C px
126 -1.015139 5 C s 128 0.920431 5 C py
251 -0.912968 9 O dxy 185 0.872411 7 C px
281 -0.862987 10 O dxz 101 -0.742912 4 C s
254 0.724116 9 O dyz 157 0.716628 6 C py
Vector 335 Occ=0.000000D+00 E= 7.045487D+00
MO Center= 1.2D+00, -2.2D+00, -2.0D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.303025 8 N s 157 1.804055 6 C py
215 1.758600 8 N py 184 -1.141397 7 C s
251 -1.081580 9 O dxy 126 -1.034139 5 C s
257 1.009643 9 O dxy 156 -0.941897 6 C px
186 -0.926943 7 C py 39 0.870939 2 C s
Vector 336 Occ=0.000000D+00 E= 7.103890D+00
MO Center= -1.5D+00, 6.9D-01, 2.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.054622 1 O s 101 -2.612857 4 C s
72 -2.464575 3 C s 300 2.133620 11 O s
54 1.879075 2 C dxy 43 1.799625 2 C s
12 1.653205 1 O py 184 -1.641648 7 C s
130 1.455557 5 C s 141 -1.362216 5 C dxy
Vector 337 Occ=0.000000D+00 E= 7.158464D+00
MO Center= 6.5D-01, 6.8D-01, -7.5D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.221054 11 O s 155 -3.424346 6 C s
72 -2.893116 3 C s 184 2.781440 7 C s
10 -2.443951 1 O s 141 -2.179717 5 C dxy
302 1.952087 11 O py 130 1.920062 5 C s
132 1.918159 5 C py 98 1.790972 4 C px
Vector 338 Occ=0.000000D+00 E= 7.238658D+00
MO Center= -6.3D-01, -4.0D-01, -6.1D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.807860 1 O s 242 3.004354 9 O s
72 -2.493736 3 C s 40 2.001258 2 C px
68 -1.879153 3 C s 130 1.747553 5 C s
35 -1.714236 2 C s 101 -1.667723 4 C s
271 -1.636567 10 O s 53 -1.524473 2 C dxx
Vector 339 Occ=0.000000D+00 E= 7.240431D+00
MO Center= 4.0D-01, -1.2D+00, 1.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.792578 11 O s 271 3.578810 10 O s
10 3.126717 1 O s 72 -2.380161 3 C s
242 -2.241458 9 O s 127 -2.214486 5 C px
126 2.028191 5 C s 155 -1.873343 6 C s
214 1.863687 8 N px 213 -1.758468 8 N s
Vector 340 Occ=0.000000D+00 E= 7.254473D+00
MO Center= 4.0D-01, 4.1D-01, -9.9D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 -4.543048 11 O s 10 4.134113 1 O s
68 -3.843212 3 C s 155 3.845278 6 C s
97 3.803188 4 C s 184 -3.696684 7 C s
39 2.404291 2 C s 35 -2.194350 2 C s
126 -2.119938 5 C s 122 2.093002 5 C s
Vector 341 Occ=0.000000D+00 E= 7.281183D+00
MO Center= 1.3D+00, -1.6D+00, -1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.152744 11 O s 127 -3.616663 5 C px
97 -3.348066 4 C s 126 3.173329 5 C s
157 -3.098869 6 C py 217 -3.056717 8 N s
271 -3.032727 10 O s 184 2.954343 7 C s
242 -2.654536 9 O s 215 -2.517169 8 N py
Vector 342 Occ=0.000000D+00 E= 7.357100D+00
MO Center= -1.6D+00, 7.0D-01, 2.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.116942 1 O px 127 -1.896847 5 C px
40 1.880181 2 C px 68 -1.797063 3 C s
53 -1.639257 2 C dxx 10 1.500003 1 O s
97 -1.500314 4 C s 126 1.461512 5 C s
301 -1.435380 11 O px 43 -1.418574 2 C s
Vector 343 Occ=0.000000D+00 E= 7.374549D+00
MO Center= 8.3D-01, 6.0D-01, -1.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.235704 4 C s 68 -2.679606 3 C s
72 -2.545322 3 C s 127 2.247606 5 C px
43 -2.231762 2 C s 130 2.153096 5 C s
102 -2.094359 4 C px 301 2.064914 11 O px
184 -1.974087 7 C s 73 -1.813540 3 C px
Vector 344 Occ=0.000000D+00 E= 8.474945D+00
MO Center= -4.8D-01, 1.1D+00, 7.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.810747 3 C s 39 3.376216 2 C s
93 3.292610 4 C s 180 2.944180 7 C s
122 2.660700 5 C s 217 -2.469250 8 N s
35 2.431669 2 C s 126 2.394854 5 C s
97 2.375646 4 C s 155 2.336623 6 C s
Vector 345 Occ=0.000000D+00 E= 8.582357D+00
MO Center= -4.4D-01, 7.8D-01, 7.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.180031 2 C s 126 -4.044973 5 C s
93 -3.568162 4 C s 180 3.553049 7 C s
35 3.325131 2 C s 122 -3.181279 5 C s
52 -1.747807 2 C dzz 47 -1.736503 2 C dxx
140 1.731241 5 C dxx 50 -1.715707 2 C dyy
Vector 346 Occ=0.000000D+00 E= 8.588185D+00
MO Center= -3.0D-01, 5.7D-01, 4.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.101305 6 C s 155 3.795076 6 C s
64 -3.617726 3 C s 217 -2.881633 8 N s
180 2.751255 7 C s 68 -2.681073 3 C s
122 2.201572 5 C s 168 -2.003476 6 C dzz
163 -1.979363 6 C dxx 166 -1.982059 6 C dyy
Vector 347 Occ=0.000000D+00 E= 8.788315D+00
MO Center= -4.3D-01, 7.5D-01, 6.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.332948 5 C s 39 5.623195 2 C s
155 -4.442090 6 C s 68 -3.698239 3 C s
35 3.175803 2 C s 122 2.907814 5 C s
151 -2.300276 6 C s 53 -2.178773 2 C dxx
64 -2.178272 3 C s 97 -2.100395 4 C s
Vector 348 Occ=0.000000D+00 E= 8.806073D+00
MO Center= -4.1D-01, 8.5D-01, 6.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.706514 4 C s 184 5.401510 7 C s
68 -4.469846 3 C s 155 -3.987696 6 C s
180 3.152422 7 C s 93 3.097401 4 C s
43 2.696030 2 C s 64 -2.473049 3 C s
101 -2.358959 4 C s 151 -2.317755 6 C s
Vector 349 Occ=0.000000D+00 E= 8.929679D+00
MO Center= -4.5D-01, 6.9D-01, 7.1D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.716118 7 C s 39 7.539430 2 C s
155 7.529872 6 C s 126 -7.345442 5 C s
97 7.228008 4 C s 68 -7.056851 3 C s
180 -2.199861 7 C s 151 1.964994 6 C s
93 1.882860 4 C s 64 -1.841347 3 C s
Vector 350 Occ=0.000000D+00 E= 1.258444D+01
MO Center= 9.2D-01, -1.7D+00, -1.5D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 6.865784 8 N s 213 6.877276 8 N s
221 -3.219249 8 N dxx 224 -3.228719 8 N dyy
226 -3.235001 8 N dzz 227 -2.643098 8 N dxx
230 -2.615685 8 N dyy 232 -2.592495 8 N dzz
205 -1.849430 8 N s 217 -1.169281 8 N s
Vector 351 Occ=0.000000D+00 E= 1.759689D+01
MO Center= -1.6D+00, -2.1D-01, 2.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.105694 1 O s 10 5.447286 1 O s
267 -3.125468 10 O s 217 -2.933907 8 N s
238 -2.848157 9 O s 271 -2.772441 10 O s
18 -2.665352 1 O dxx 21 -2.652330 1 O dyy
23 -2.663407 1 O dzz 242 -2.620203 9 O s
Vector 352 Occ=0.000000D+00 E= 1.762370D+01
MO Center= -2.4D-01, -1.2D+00, -2.5D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.745705 8 N s 238 4.544127 9 O s
6 4.417618 1 O s 242 4.212279 9 O s
267 4.185592 10 O s 10 3.944376 1 O s
271 3.893100 10 O s 246 -3.386483 9 O s
275 -3.142015 10 O s 72 3.061979 3 C s
Vector 353 Occ=0.000000D+00 E= 1.765430D+01
MO Center= 2.2D+00, 6.4D-01, -2.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 7.317629 11 O s 300 7.185397 11 O s
126 3.926973 5 C s 155 -3.289517 6 C s
308 -3.239946 11 O dxx 313 -3.232594 11 O dzz
311 -3.214111 11 O dyy 97 -3.075381 4 C s
317 -2.783152 11 O dyy 319 -2.784768 11 O dzz
Vector 354 Occ=0.000000D+00 E= 1.782191D+01
MO Center= 1.2D+00, -2.2D+00, -2.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.464339 9 O s 275 -6.478150 10 O s
271 5.759563 10 O s 242 -5.726572 9 O s
238 -5.235313 9 O s 267 5.245326 10 O s
218 -3.267501 8 N px 220 2.946055 8 N pz
250 2.346611 9 O dxx 282 -2.352915 10 O dyy
Vector 355 Occ=0.000000D+00 E= 3.454149D+01
MO Center= -4.4D-01, 1.1D+00, 7.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.501448 4 C s 39 4.103964 2 C s
64 3.442721 3 C s 155 3.437638 6 C s
93 3.284463 4 C s 180 2.919143 7 C s
101 -2.865548 4 C s 43 2.708380 2 C s
217 -2.644690 8 N s 89 -2.497484 4 C s
Vector 356 Occ=0.000000D+00 E= 3.548606D+01
MO Center= -8.8D-01, 1.2D+00, 1.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.822826 3 C s 184 -5.588102 7 C s
97 -4.847930 4 C s 64 4.061795 3 C s
155 3.489377 6 C s 60 -3.370034 3 C s
43 -2.964093 2 C s 85 -2.812056 3 C dyy
180 -2.790365 7 C s 176 2.486941 7 C s
Vector 357 Occ=0.000000D+00 E= 3.563801D+01
MO Center= -7.2D-01, 1.2D+00, 1.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.957523 2 C s 97 -4.257152 4 C s
126 3.915201 5 C s 35 3.588886 2 C s
93 -3.365666 4 C s 31 -3.128628 2 C s
68 -2.981751 3 C s 53 -2.608300 2 C dxx
89 2.584449 4 C s 184 -2.339402 7 C s
Vector 358 Occ=0.000000D+00 E= 3.571062D+01
MO Center= 1.1D-01, 4.1D-01, -7.2D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.634361 5 C s 155 -5.290343 6 C s
180 -4.094157 7 C s 122 3.527688 5 C s
118 -3.076507 5 C s 93 2.759745 4 C s
176 2.607828 7 C s 143 -2.489818 5 C dyy
140 -2.466580 5 C dxx 145 -2.109435 5 C dzz
Vector 359 Occ=0.000000D+00 E= 3.587443D+01
MO Center= -2.7D-01, 2.4D-01, 3.8D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.991793 6 C s 39 4.650772 2 C s
151 -4.468857 6 C s 35 3.419599 2 C s
147 3.263556 6 C s 122 -3.042583 5 C s
217 2.726596 8 N s 172 2.580444 6 C dyy
31 -2.513440 2 C s 169 2.090904 6 C dxx
Vector 360 Occ=0.000000D+00 E= 3.630279D+01
MO Center= -3.1D-01, 5.1D-01, 4.9D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.868769 6 C s 126 4.565912 5 C s
184 4.542895 7 C s 39 -3.688290 2 C s
97 -3.382079 4 C s 180 3.288759 7 C s
151 -3.241025 6 C s 122 2.879875 5 C s
68 2.807016 3 C s 93 -2.768042 4 C s
Vector 361 Occ=0.000000D+00 E= 5.060894D+01
MO Center= 9.2D-01, -1.7D+00, -1.5D-01, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.827968 8 N s 209 5.562711 8 N s
205 -4.501776 8 N s 230 -2.739486 8 N dyy
227 -2.716979 8 N dxx 204 2.647906 8 N s
226 -2.653129 8 N dzz 232 -2.648799 8 N dzz
221 -2.630409 8 N dxx 224 -2.631542 8 N dyy
Vector 362 Occ=0.000000D+00 E= 6.692973D+01
MO Center= 7.8D-01, -2.0D+00, -1.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.039152 8 N s 271 4.790190 10 O s
242 4.663144 9 O s 275 -3.948534 10 O s
246 -3.893179 9 O s 267 3.596264 10 O s
238 3.483969 9 O s 263 -2.997780 10 O s
234 -2.903620 9 O s 72 2.865174 3 C s
Vector 363 Occ=0.000000D+00 E= 6.710941D+01
MO Center= -2.4D+00, 4.9D-01, 3.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.323501 1 O s 6 4.830280 1 O s
2 -4.004484 1 O s 217 3.192175 8 N s
14 -3.063707 1 O s 43 2.804577 2 C s
39 2.609051 2 C s 1 2.488219 1 O s
24 -2.389644 1 O dxx 27 -2.344952 1 O dyy
Vector 364 Occ=0.000000D+00 E= 6.735539D+01
MO Center= 2.0D+00, 7.3D-01, -2.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.424927 11 O s 296 4.987878 11 O s
126 4.511087 5 C s 292 -4.220634 11 O s
155 -3.889665 6 C s 97 -3.798909 4 C s
127 -3.187378 5 C px 68 3.107481 3 C s
184 3.000381 7 C s 304 -2.833154 11 O s
Vector 365 Occ=0.000000D+00 E= 6.769719D+01
MO Center= 1.1D+00, -2.2D+00, -1.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -7.390598 10 O s 246 7.233941 9 O s
271 6.022722 10 O s 242 -5.927552 9 O s
218 -3.726514 8 N px 267 3.667636 10 O s
238 -3.607082 9 O s 220 3.363795 8 N pz
263 -3.144805 10 O s 234 3.093771 9 O s
center of mass
--------------
x = 0.04138031 y = -0.10081152 z = -0.00852614
moments of inertia (a.u.)
------------------
1383.344980934607 457.736810875158 262.063965974812
457.736810875158 1618.667930008462 -54.115024359938
262.063965974812 -54.115024359938 2839.859132277274
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 -0.708279 -0.411603 -0.411603 0.114926
1 0 1 0 2.622051 1.567382 1.567382 -0.512712
1 0 0 1 0.174331 0.101041 0.101041 -0.027750
2 2 0 0 -43.892850 -429.160682 -429.160682 814.428514
2 1 1 0 2.355796 117.048116 117.048116 -231.740436
2 1 0 1 1.011169 68.864607 68.864607 -136.718046
2 0 2 0 -43.812344 -369.655024 -369.655024 695.497703
2 0 1 1 0.548616 -13.781988 -13.781988 28.112592
2 0 0 2 -48.759482 -45.022450 -45.022450 41.285418
Line search:
step= 1.00 grad=-3.3D-06 hess= 1.6D-06 energy= -586.755968 mode=accept
new step= 1.00 predicted energy= -586.755968
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 4
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -3.17296941 0.72427080 0.43491181
2 C 6.0000 -1.81324052 0.78439424 0.25612461
3 C 6.0000 -1.10340791 1.98951167 0.16587357
4 C 6.0000 0.27671254 1.97902843 -0.01668849
5 C 6.0000 0.99406121 0.77999686 -0.13138013
6 C 6.0000 0.26017867 -0.42064031 -0.04043794
7 C 6.0000 -1.11968684 -0.41981302 0.16548681
8 N 7.0000 0.91775962 -1.73491907 -0.15269487
9 O 8.0000 1.91209077 -1.81838399 -0.87877872
10 O 8.0000 0.40958558 -2.67371035 0.47585408
11 O 8.0000 2.34784403 0.75780973 -0.28396967
12 H 1.0000 -3.52495239 1.62749053 0.48298757
13 H 1.0000 -1.62875055 2.94395820 0.24107958
14 H 1.0000 0.81904139 2.92546090 -0.07295502
15 H 1.0000 -1.64159199 -1.37048167 0.25231838
16 H 1.0000 2.67264200 1.67193303 -0.22726157
Atomic Mass
-----------
O 15.994910
C 12.000000
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 596.8371678454
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.1149263893 -0.5127121917 -0.0277499696
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 369
number of shells: 151
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 18.0 434
C 0.70 49 15.0 434
N 0.65 49 16.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 764
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.76382E-07
Largest S eigenvalue : 8.54467E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
6.76D-07 1.85D-06 6.23D-06 8.54D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Time after variat. SCF: 1717.9
Time prior to 1st pass: 1718.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250574
Stack Space remaining (MW): 62.26 62256852
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -586.7559687692 -1.18D+03 1.74D-05 3.54D-06 1746.4
d= 0,ls=0.0,diis 2 -586.7559612201 7.55D-06 1.44D-05 7.93D-05 1775.0
d= 0,ls=0.0,diis 3 -586.7559691118 -7.89D-06 1.10D-06 9.71D-08 1803.7
d= 0,ls=0.0,diis 4 -586.7559691155 -3.76D-09 3.93D-07 5.29D-08 1832.0
Total DFT energy = -586.755969115530
One electron energy = -1984.854905879401
Coulomb energy = 876.213158774942
Exchange-Corr. energy = -74.951389856461
Nuclear repulsion energy = 596.837167845391
Numeric. integr. density = 79.999992696726
Total iterative time = 114.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.881113D+01
MO Center= 2.3D+00, 7.6D-01, -2.8D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.553295 11 O s 292 0.461801 11 O s
300 0.047646 11 O s 126 0.029482 5 C s
155 -0.026209 6 C s
Vector 2 Occ=2.000000D+00 E=-1.880705D+01
MO Center= -3.2D+00, 7.2D-01, 4.3D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.553288 1 O s 2 0.461857 1 O s
10 0.043391 1 O s
Vector 3 Occ=2.000000D+00 E=-1.878260D+01
MO Center= 1.9D+00, -1.8D+00, -8.8D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.553238 9 O s 234 0.461891 9 O s
246 -0.054167 9 O s 242 0.048022 9 O s
217 0.036191 8 N s
Vector 4 Occ=2.000000D+00 E=-1.878182D+01
MO Center= 4.1D-01, -2.7D+00, 4.8D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.553241 10 O s 263 0.461888 10 O s
275 -0.053977 10 O s 271 0.047908 10 O s
217 0.036066 8 N s 72 0.028316 3 C s
Vector 5 Occ=2.000000D+00 E=-1.420966D+01
MO Center= 9.2D-01, -1.7D+00, -1.5D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.559855 8 N s 205 0.455965 8 N s
213 0.053899 8 N s 209 0.027301 8 N s
Vector 6 Occ=2.000000D+00 E=-9.984306D+00
MO Center= 9.9D-01, 7.8D-01, -1.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565883 5 C s 118 0.450588 5 C s
126 0.057510 5 C s 122 0.040760 5 C s
Vector 7 Occ=2.000000D+00 E=-9.973966D+00
MO Center= -1.8D+00, 7.8D-01, 2.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565873 2 C s 31 0.450627 2 C s
39 0.071253 2 C s 35 0.037127 2 C s
53 -0.025387 2 C dxx
Vector 8 Occ=2.000000D+00 E=-9.959663D+00
MO Center= 2.6D-01, -4.2D-01, -4.0D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565842 6 C s 147 0.450449 6 C s
155 0.061322 6 C s 151 0.037965 6 C s
217 -0.029019 8 N s 172 -0.025824 6 C dyy
Vector 9 Occ=2.000000D+00 E=-9.925962D+00
MO Center= -1.1D+00, 2.0D+00, 1.6D-01, r^2= 8.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.557906 3 C s 60 0.444432 3 C s
88 0.093922 4 C s 89 0.074917 4 C s
68 0.043741 3 C s 64 0.043024 3 C s
155 0.027682 6 C s
Vector 10 Occ=2.000000D+00 E=-9.924757D+00
MO Center= 2.4D-01, 2.0D+00, -1.2D-02, r^2= 8.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.557920 4 C s 89 0.444418 4 C s
59 -0.094015 3 C s 60 -0.074789 3 C s
97 0.046734 4 C s 93 0.040623 4 C s
184 0.031140 7 C s
Vector 11 Occ=2.000000D+00 E=-9.918368D+00
MO Center= -1.1D+00, -4.2D-01, 1.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565770 7 C s 176 0.450545 7 C s
180 0.046163 7 C s 101 -0.038907 4 C s
43 0.036328 2 C s 97 0.035556 4 C s
184 0.031776 7 C s
Vector 12 Occ=2.000000D+00 E=-1.128495D+00
MO Center= 1.0D+00, -2.0D+00, -1.8D-01, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.397924 8 N s 238 0.265959 9 O s
267 0.259578 10 O s 242 0.147399 9 O s
271 0.144648 10 O s 213 0.143356 8 N s
205 -0.139186 8 N s 204 -0.093463 8 N s
217 0.090309 8 N s 234 -0.090620 9 O s
Vector 13 Occ=2.000000D+00 E=-1.004548D+00
MO Center= 2.1D+00, 8.7D-01, -2.4D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.498821 11 O s 300 0.336207 11 O s
292 -0.168468 11 O s 126 0.159073 5 C s
122 0.144938 5 C s 155 -0.115995 6 C s
291 -0.110470 11 O s 127 -0.092949 5 C px
97 -0.088611 4 C s 360 0.085880 16 H s
Vector 14 Occ=2.000000D+00 E=-9.971924D-01
MO Center= -2.9D+00, 8.7D-01, 4.0D-01, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.504631 1 O s 10 0.331370 1 O s
2 -0.169949 1 O s 35 0.144931 2 C s
39 0.117388 2 C s 1 -0.111479 1 O s
320 0.087429 12 H s 184 -0.079606 7 C s
36 -0.072677 2 C px 68 -0.068136 3 C s
Vector 15 Occ=2.000000D+00 E=-9.656355D-01
MO Center= 1.1D+00, -2.0D+00, -1.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.355719 9 O s 267 -0.356517 10 O s
271 -0.234318 10 O s 242 0.231835 9 O s
210 0.145719 8 N px 212 -0.130429 8 N pz
234 -0.119544 9 O s 263 0.119963 10 O s
206 0.102012 8 N px 208 -0.091117 8 N pz
Vector 16 Occ=2.000000D+00 E=-8.152696D-01
MO Center= -2.2D-01, 4.4D-01, 3.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.265176 6 C s 180 0.207163 7 C s
93 0.178224 4 C s 122 0.178051 5 C s
64 0.175635 3 C s 35 0.157937 2 C s
296 -0.105410 11 O s 147 -0.095599 6 C s
6 -0.090301 1 O s 184 0.080493 7 C s
Vector 17 Occ=2.000000D+00 E=-7.431148D-01
MO Center= -3.9D-02, 3.2D-01, 7.1D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.258193 6 C s 64 0.246019 3 C s
93 0.223408 4 C s 211 -0.132347 8 N py
209 -0.129191 8 N s 267 0.123006 10 O s
35 0.121008 2 C s 238 0.116277 9 O s
217 0.114398 8 N s 271 0.097898 10 O s
Vector 18 Occ=2.000000D+00 E=-7.016998D-01
MO Center= -5.8D-01, 6.5D-01, 9.0D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.265024 2 C s 180 0.256389 7 C s
122 -0.241149 5 C s 93 -0.204870 4 C s
296 0.113788 11 O s 6 -0.110036 1 O s
184 0.101489 7 C s 176 -0.094726 7 C s
31 -0.091105 2 C s 43 -0.083966 2 C s
Vector 19 Occ=2.000000D+00 E=-6.471777D-01
MO Center= 8.3D-03, 2.2D-01, 2.1D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.263791 3 C s 122 -0.216996 5 C s
209 0.215449 8 N s 180 -0.155276 7 C s
267 -0.145411 10 O s 238 -0.141517 9 O s
153 -0.132768 6 C py 213 0.130593 8 N s
271 -0.127761 10 O s 211 0.126757 8 N py
Vector 20 Occ=2.000000D+00 E=-5.988547D-01
MO Center= 2.8D-01, 8.2D-01, -1.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.220724 4 C s 180 0.181196 7 C s
35 -0.175340 2 C s 122 -0.147832 5 C s
97 0.130049 4 C s 297 0.124442 11 O px
298 0.121537 11 O py 124 0.119811 5 C py
152 -0.107333 6 C px 361 0.099993 16 H s
Vector 21 Occ=2.000000D+00 E=-5.740045D-01
MO Center= -1.2D+00, 4.7D-01, 1.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.176667 8 N s 7 0.174416 1 O px
8 -0.137324 1 O py 151 -0.137866 6 C s
35 0.131247 2 C s 11 0.122325 1 O px
321 -0.122324 12 H s 93 0.120798 4 C s
3 0.119515 1 O px 64 -0.118828 3 C s
Vector 22 Occ=2.000000D+00 E=-5.271722D-01
MO Center= 5.7D-01, 5.4D-01, -6.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.214095 3 C s 130 -0.161415 5 C s
297 -0.162082 11 O px 102 0.154487 4 C px
123 0.151333 5 C px 184 0.136106 7 C s
298 -0.135542 11 O py 180 0.120701 7 C s
132 -0.116848 5 C py 209 -0.116642 8 N s
Vector 23 Occ=2.000000D+00 E=-5.084883D-01
MO Center= 1.7D-01, -6.2D-01, 3.6D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -0.201682 10 O s 267 -0.194992 10 O s
209 0.192739 8 N s 242 -0.168883 9 O s
238 -0.167729 9 O s 151 -0.152654 6 C s
297 -0.141531 11 O px 7 -0.138420 1 O px
101 -0.131385 4 C s 43 0.120060 2 C s
Vector 24 Occ=2.000000D+00 E=-4.883947D-01
MO Center= 3.3D-01, -3.5D-01, -8.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.203671 4 C s 72 0.178903 3 C s
210 0.176389 8 N px 212 0.159148 8 N pz
43 -0.147067 2 C s 241 0.127037 9 O pz
124 -0.118934 5 C py 65 0.115537 3 C px
206 0.114547 8 N px 37 -0.111251 2 C py
Vector 25 Occ=2.000000D+00 E=-4.745063D-01
MO Center= 3.9D-01, -6.3D-01, -8.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.200801 8 N pz 72 0.186476 3 C s
211 0.154441 8 N py 239 0.142039 9 O px
130 -0.132432 5 C s 208 0.131241 8 N pz
270 0.131763 10 O pz 216 0.121349 8 N pz
242 0.119619 9 O s 238 0.118132 9 O s
Vector 26 Occ=2.000000D+00 E=-4.636766D-01
MO Center= -1.5D-01, -7.4D-01, 1.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 0.202176 10 O s 267 0.180170 10 O s
212 -0.158529 8 N pz 269 -0.134347 10 O py
211 0.132387 8 N py 242 -0.110925 9 O s
36 0.109567 2 C px 7 -0.107819 1 O px
268 -0.104875 10 O px 331 -0.104738 13 H s
Vector 27 Occ=2.000000D+00 E=-4.525497D-01
MO Center= 5.0D-01, -7.7D-01, -1.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -0.204312 9 O s 210 0.201147 8 N px
238 -0.169744 9 O s 271 0.162417 10 O s
241 0.142785 9 O pz 269 -0.134915 10 O py
206 0.131309 8 N px 267 0.131413 10 O s
239 -0.127976 9 O px 65 -0.117152 3 C px
Vector 28 Occ=2.000000D+00 E=-4.187103D-01
MO Center= -2.3D-01, 1.1D+00, 5.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.206629 4 C py 341 0.188675 14 H s
91 0.144508 4 C py 182 0.142431 7 C py
340 0.142640 14 H s 351 -0.138426 15 H s
122 -0.117313 5 C s 64 -0.114120 3 C s
151 0.112321 6 C s 99 0.109449 4 C py
Vector 29 Occ=2.000000D+00 E=-4.034754D-01
MO Center= -5.0D-01, 5.4D-01, 5.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.177155 7 C px 152 0.164332 6 C px
177 -0.126917 7 C px 37 -0.124062 2 C py
331 0.119563 13 H s 7 -0.114978 1 O px
148 0.114986 6 C px 66 0.113927 3 C py
65 -0.097379 3 C px 122 0.091561 5 C s
Vector 30 Occ=2.000000D+00 E=-3.995439D-01
MO Center= -1.5D-01, 6.9D-01, 2.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
299 0.173681 11 O pz 125 0.172792 5 C pz
38 0.153770 2 C pz 9 0.145759 1 O pz
303 0.145732 11 O pz 13 0.123444 1 O pz
295 0.118049 11 O pz 96 0.114428 4 C pz
121 0.109838 5 C pz 67 0.108809 3 C pz
Vector 31 Occ=2.000000D+00 E=-3.875449D-01
MO Center= -7.7D-01, 4.0D-01, 1.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.188713 1 O py 10 -0.170168 1 O s
351 0.153231 15 H s 297 0.143959 11 O px
12 0.139657 1 O py 298 -0.136312 11 O py
6 -0.134070 1 O s 4 0.131718 1 O py
186 -0.127553 7 C py 182 -0.126632 7 C py
Vector 32 Occ=2.000000D+00 E=-3.712136D-01
MO Center= -6.0D-01, 7.7D-01, 9.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.239758 1 O pz 299 -0.227670 11 O pz
13 0.206147 1 O pz 303 -0.194000 11 O pz
38 0.172167 2 C pz 5 0.163323 1 O pz
295 -0.155032 11 O pz 125 -0.148575 5 C pz
34 0.111024 2 C pz 121 -0.096295 5 C pz
Vector 33 Occ=2.000000D+00 E=-3.464215D-01
MO Center= 5.1D-01, 9.4D-01, -4.9D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 0.231619 11 O py 101 -0.186978 4 C s
302 0.177707 11 O py 300 -0.175513 11 O s
72 -0.167065 3 C s 294 0.161164 11 O py
297 -0.157138 11 O px 94 -0.153752 4 C px
8 0.146361 1 O py 65 0.146149 3 C px
Vector 34 Occ=2.000000D+00 E=-3.380341D-01
MO Center= -1.4D+00, 8.4D-01, 2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.184616 1 O py 72 -0.178430 3 C s
37 -0.169214 2 C py 10 -0.158624 1 O s
66 0.155631 3 C py 41 -0.154714 2 C py
12 0.143368 1 O py 182 0.135574 7 C py
130 0.132019 5 C s 4 0.129243 1 O py
Vector 35 Occ=2.000000D+00 E=-2.984488D-01
MO Center= -3.6D-01, 6.4D-01, 5.9D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.242572 1 O pz 299 0.242296 11 O pz
13 0.215186 1 O pz 303 0.213813 11 O pz
5 0.165477 1 O pz 295 0.165161 11 O pz
154 -0.138036 6 C pz 183 -0.121421 7 C pz
96 -0.117026 4 C pz 67 -0.113945 3 C pz
Vector 36 Occ=2.000000D+00 E=-2.762030D-01
MO Center= 1.1D+00, -2.2D+00, -2.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.375983 3 C s 130 -0.297138 5 C s
241 0.248502 9 O pz 270 -0.248970 10 O pz
217 0.232684 8 N s 274 -0.218841 10 O pz
245 0.217056 9 O pz 159 -0.204690 6 C s
132 -0.201349 5 C py 239 0.191697 9 O px
Vector 37 Occ=2.000000D+00 E=-2.708398D-01
MO Center= -1.6D-01, 1.6D-01, 1.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.191927 3 C pz 96 0.188778 4 C pz
154 -0.182497 6 C pz 268 0.178386 10 O px
272 0.158737 10 O px 183 -0.151478 7 C pz
71 0.148527 3 C pz 100 0.146890 4 C pz
158 -0.143203 6 C pz 63 0.124154 3 C pz
Vector 38 Occ=2.000000D+00 E=-2.594267D-01
MO Center= 1.0D+00, -1.8D+00, -2.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.276613 9 O py 244 0.248680 9 O py
269 0.235635 10 O py 273 0.202373 10 O py
217 -0.197512 8 N s 236 0.193347 9 O py
265 0.166931 10 O py 153 0.120822 6 C py
268 -0.114546 10 O px 272 -0.112890 10 O px
Vector 39 Occ=2.000000D+00 E=-2.382220D-01
MO Center= 8.9D-01, -1.7D+00, -1.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.292045 9 O py 244 0.268492 9 O py
268 0.206694 10 O px 236 0.200730 9 O py
272 0.180429 10 O px 270 -0.161012 10 O pz
264 0.143623 10 O px 273 -0.139966 10 O py
274 -0.136602 10 O pz 269 -0.131798 10 O py
Vector 40 Occ=2.000000D+00 E=-2.102660D-01
MO Center= -4.5D-01, 7.0D-01, 6.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.205281 1 O pz 299 -0.195982 11 O pz
13 0.193324 1 O pz 38 -0.183948 2 C pz
303 -0.184755 11 O pz 125 0.181294 5 C pz
42 -0.166039 2 C pz 129 0.164222 5 C pz
5 0.140385 1 O pz 183 -0.135632 7 C pz
Vector 41 Occ=0.000000D+00 E=-1.207908D-01
MO Center= 6.2D-01, -1.2D+00, -1.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.327410 3 C s 216 -0.245186 8 N pz
212 -0.230090 8 N pz 130 -0.215881 5 C s
245 0.195308 9 O pz 274 0.188802 10 O pz
214 -0.185460 8 N px 241 0.184641 9 O pz
270 0.176437 10 O pz 210 -0.171731 8 N px
Vector 42 Occ=0.000000D+00 E=-6.396764D-02
MO Center= -7.4D-02, 5.4D-01, 2.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.438828 4 C pz 162 -0.339487 6 C pz
100 0.327693 4 C pz 191 0.317465 7 C pz
75 -0.299478 3 C pz 187 0.279700 7 C pz
96 0.237400 4 C pz 220 0.229170 8 N pz
217 -0.217008 8 N s 71 -0.212252 3 C pz
Vector 43 Occ=0.000000D+00 E=-4.134937D-02
MO Center= -2.1D-01, 1.3D+00, 2.1D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.620143 8 N s 343 -0.600202 14 H s
43 0.581934 2 C s 333 -0.566895 13 H s
130 0.402521 5 C s 161 0.396172 6 C py
74 0.390489 3 C py 101 -0.383516 4 C s
103 0.375356 4 C py 363 -0.372868 16 H s
Vector 44 Occ=0.000000D+00 E=-3.931830D-02
MO Center= -1.3D+00, 2.1D+00, 3.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.219964 2 C s 333 -1.073858 13 H s
343 -0.892118 14 H s 74 0.790757 3 C py
102 0.658012 4 C px 72 0.641224 3 C s
161 0.596869 6 C py 101 -0.564451 4 C s
323 -0.527400 12 H s 45 0.464904 2 C py
Vector 45 Occ=0.000000D+00 E=-3.459772D-02
MO Center= 1.3D-01, 2.3D+00, 9.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.697337 2 C s 101 -1.689987 4 C s
72 1.336504 3 C s 103 -1.173813 4 C py
343 1.109180 14 H s 130 -1.084877 5 C s
74 0.982319 3 C py 73 0.942777 3 C px
102 0.825848 4 C px 363 0.704589 16 H s
Vector 46 Occ=0.000000D+00 E=-9.168143D-03
MO Center= -3.4D-01, 2.7D+00, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.484031 4 C s 72 2.438437 3 C s
333 -1.748975 13 H s 343 -1.676866 14 H s
217 -1.061864 8 N s 43 -1.002108 2 C s
73 -0.901134 3 C px 323 0.846639 12 H s
102 0.822265 4 C px 363 0.785638 16 H s
Vector 47 Occ=0.000000D+00 E= 8.587514D-03
MO Center= -1.2D+00, -1.1D+00, 9.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 -3.640540 15 H s 43 3.354403 2 C s
190 -3.121193 7 C py 102 3.084060 4 C px
101 -2.912697 4 C s 161 2.791144 6 C py
217 2.441513 8 N s 132 -2.050100 5 C py
45 1.764715 2 C py 189 -1.718707 7 C px
Vector 48 Occ=0.000000D+00 E= 2.162078D-02
MO Center= -8.7D-01, 6.5D-01, 1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.905293 3 C s 130 -4.233698 5 C s
217 3.710950 8 N s 333 -3.574918 13 H s
102 3.241231 4 C px 74 2.795994 3 C py
353 2.478064 15 H s 159 -2.266978 6 C s
132 -2.249943 5 C py 161 1.896443 6 C py
Vector 49 Occ=0.000000D+00 E= 3.351641D-02
MO Center= -2.8D-01, 2.1D+00, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.912433 14 H s 103 -4.611519 4 C py
333 -3.946596 13 H s 72 3.458875 3 C s
101 -3.083944 4 C s 74 3.049424 3 C py
43 2.620426 2 C s 130 -2.029982 5 C s
363 -1.687081 16 H s 73 1.512345 3 C px
Vector 50 Occ=0.000000D+00 E= 3.839599D-02
MO Center= -5.4D-01, 1.6D+00, 3.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 1.303273 9 O s 72 1.146797 3 C s
162 -1.046718 6 C pz 220 0.933361 8 N pz
218 -0.898262 8 N px 275 -0.836257 10 O s
133 0.788260 5 C pz 343 0.743976 14 H s
43 0.732055 2 C s 75 0.694612 3 C pz
Vector 51 Occ=0.000000D+00 E= 5.548725D-02
MO Center= -1.9D-01, 9.6D-01, 2.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.294129 3 C s 130 -2.921474 5 C s
159 -2.255971 6 C s 101 2.112804 4 C s
217 1.875547 8 N s 160 -1.808846 6 C px
132 -1.718351 5 C py 43 -1.633227 2 C s
104 -1.617677 4 C pz 188 -1.569052 7 C s
Vector 52 Occ=0.000000D+00 E= 5.806630D-02
MO Center= -2.6D-01, -3.6D-01, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.998755 3 C s 130 -6.373168 5 C s
159 -4.209170 6 C s 102 3.863716 4 C px
132 -3.848464 5 C py 161 3.584957 6 C py
44 -3.543783 2 C px 160 -3.178459 6 C px
73 3.154542 3 C px 333 2.891502 13 H s
Vector 53 Occ=0.000000D+00 E= 6.178710D-02
MO Center= -8.8D-01, 2.1D+00, 2.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.275413 5 C s 43 2.189436 2 C s
323 -2.034565 12 H s 73 -2.017036 3 C px
343 -1.972018 14 H s 159 1.948253 6 C s
188 1.943062 7 C s 45 1.838851 2 C py
102 1.823567 4 C px 333 -1.741652 13 H s
Vector 54 Occ=0.000000D+00 E= 6.916804D-02
MO Center= 6.6D-01, 1.1D+00, -5.7D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.824748 4 C s 43 -4.769495 2 C s
44 -3.933517 2 C px 74 -3.492582 3 C py
102 -3.266588 4 C px 363 3.253082 16 H s
353 -2.898970 15 H s 73 -2.793064 3 C px
190 -2.573249 7 C py 323 -2.499439 12 H s
Vector 55 Occ=0.000000D+00 E= 7.184038D-02
MO Center= -3.2D-01, 4.5D-01, 1.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.960357 3 C s 102 1.889121 4 C px
132 -1.694851 5 C py 130 -1.666077 5 C s
75 -1.189681 3 C pz 343 -0.943612 14 H s
161 0.886817 6 C py 101 0.836704 4 C s
159 -0.834719 6 C s 133 0.813417 5 C pz
Vector 56 Occ=0.000000D+00 E= 8.096985D-02
MO Center= -9.6D-01, 1.5D+00, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.154495 3 C s 102 9.143872 4 C px
130 -8.656746 5 C s 132 -6.272550 5 C py
73 6.214707 3 C px 43 5.850937 2 C s
343 -5.260872 14 H s 159 -3.830827 6 C s
323 2.205605 12 H s 161 2.035306 6 C py
Vector 57 Occ=0.000000D+00 E= 9.255757D-02
MO Center= -8.9D-01, 2.5D+00, 4.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 -5.940382 13 H s 101 5.432725 4 C s
161 4.629280 6 C py 73 -3.955429 3 C px
217 3.756235 8 N s 74 3.468418 3 C py
43 -3.327684 2 C s 103 2.844858 4 C py
130 2.309714 5 C s 343 -2.225852 14 H s
Vector 58 Occ=0.000000D+00 E= 9.457517D-02
MO Center= -2.2D-01, 6.2D-01, 3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.228853 2 C s 102 9.781478 4 C px
101 -9.439388 4 C s 72 8.655207 3 C s
73 8.567633 3 C px 130 -7.924764 5 C s
132 -4.900010 5 C py 343 -4.273443 14 H s
74 3.195492 3 C py 45 3.063085 2 C py
Vector 59 Occ=0.000000D+00 E= 9.780118D-02
MO Center= -6.5D-01, 7.3D-01, -1.9D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.691555 2 C pz 217 2.356501 8 N s
43 -2.179609 2 C s 133 -2.083780 5 C pz
162 1.787262 6 C pz 191 -1.772491 7 C pz
101 1.756842 4 C s 102 -1.734615 4 C px
72 -1.684758 3 C s 74 -1.529115 3 C py
Vector 60 Occ=0.000000D+00 E= 1.031958D-01
MO Center= 2.9D-01, 9.2D-01, -1.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.025610 4 C s 217 7.457404 8 N s
43 -6.246944 2 C s 131 6.244853 5 C px
72 6.208109 3 C s 74 -5.538329 3 C py
44 -5.156063 2 C px 159 -5.129947 6 C s
333 4.682158 13 H s 130 -4.324886 5 C s
Vector 61 Occ=0.000000D+00 E= 1.067455D-01
MO Center= -4.6D-01, 1.5D-02, 3.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.947396 3 C s 101 8.671703 4 C s
130 -7.320854 5 C s 132 -6.314206 5 C py
43 -5.002976 2 C s 45 -4.800039 2 C py
159 -4.631626 6 C s 74 -4.204004 3 C py
103 -4.073860 4 C py 333 3.962640 13 H s
Vector 62 Occ=0.000000D+00 E= 1.132140D-01
MO Center= -7.0D-02, 5.3D-01, -1.9D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.335612 3 C s 101 5.808399 4 C s
43 -4.848797 2 C s 45 -4.346539 2 C py
130 -4.340461 5 C s 133 -3.273943 5 C pz
132 -2.762382 5 C py 73 -2.447411 3 C px
103 -2.319686 4 C py 159 -2.150067 6 C s
Vector 63 Occ=0.000000D+00 E= 1.153290D-01
MO Center= -3.9D-01, 4.2D-01, 8.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.767881 2 C s 101 -3.189253 4 C s
162 3.025708 6 C pz 73 2.834704 3 C px
75 2.751177 3 C pz 102 2.449872 4 C px
104 -2.300794 4 C pz 46 -2.152643 2 C pz
130 -2.063048 5 C s 72 1.987858 3 C s
Vector 64 Occ=0.000000D+00 E= 1.208085D-01
MO Center= -1.0D+00, 6.4D-01, 1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -20.514119 4 C s 43 19.172945 2 C s
72 -15.737107 3 C s 45 12.430891 2 C py
103 9.760601 4 C py 73 9.351157 3 C px
130 8.747739 5 C s 188 8.344040 7 C s
190 -7.214124 7 C py 343 -6.985291 14 H s
Vector 65 Occ=0.000000D+00 E= 1.228607D-01
MO Center= -8.9D-01, 3.2D-01, 6.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.349167 2 C s 101 -20.187860 4 C s
73 10.733664 3 C px 74 8.782829 3 C py
45 8.274287 2 C py 103 -7.216629 4 C py
353 -7.080355 15 H s 190 -6.947267 7 C py
217 6.722536 8 N s 102 5.796941 4 C px
Vector 66 Occ=0.000000D+00 E= 1.308162D-01
MO Center= 8.5D-02, 7.1D-01, -6.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.781968 3 C s 101 17.431553 4 C s
130 -12.568865 5 C s 132 -11.467068 5 C py
43 -11.282978 2 C s 159 -8.553338 6 C s
74 -7.107142 3 C py 102 6.210595 4 C px
188 -5.755296 7 C s 246 -4.111510 9 O s
Vector 67 Occ=0.000000D+00 E= 1.427381D-01
MO Center= 2.0D-01, 9.0D-02, 1.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.822236 3 C s 102 14.862378 4 C px
130 -12.595161 5 C s 132 -11.271136 5 C py
131 -8.098309 5 C px 343 -7.300793 14 H s
353 -5.243565 15 H s 189 -5.023363 7 C px
190 -5.042555 7 C py 159 -4.760986 6 C s
Vector 68 Occ=0.000000D+00 E= 1.461522D-01
MO Center= 1.3D-01, 3.1D-01, 5.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.388618 3 C s 132 -9.295168 5 C py
101 9.157099 4 C s 130 -8.544311 5 C s
162 -7.520406 6 C pz 159 -6.184662 6 C s
275 -5.815195 10 O s 246 5.780499 9 O s
43 -5.478055 2 C s 220 5.325366 8 N pz
Vector 69 Occ=0.000000D+00 E= 1.585087D-01
MO Center= -2.2D-01, 1.8D-01, 7.1D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.586013 3 C s 130 -15.840845 5 C s
132 -12.630928 5 C py 102 11.984025 4 C px
159 -8.872254 6 C s 75 -5.574664 3 C pz
46 5.533369 2 C pz 133 -5.353034 5 C pz
73 5.249035 3 C px 191 -5.251243 7 C pz
Vector 70 Occ=0.000000D+00 E= 1.649738D-01
MO Center= -3.6D-01, 4.8D-01, -1.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 35.345443 3 C s 130 -24.727047 5 C s
102 18.924039 4 C px 132 -17.194782 5 C py
159 -13.099918 6 C s 217 9.874629 8 N s
103 -7.713247 4 C py 188 -6.986543 7 C s
101 6.779951 4 C s 161 6.335117 6 C py
Vector 71 Occ=0.000000D+00 E= 1.682568D-01
MO Center= -5.1D-01, 4.4D-01, -5.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 34.011510 3 C s 130 -25.369341 5 C s
102 18.644631 4 C px 132 -17.049378 5 C py
73 13.894079 3 C px 159 -13.598962 6 C s
44 -9.870702 2 C px 160 -9.130839 6 C px
43 8.508317 2 C s 103 -8.351387 4 C py
Vector 72 Occ=0.000000D+00 E= 1.728949D-01
MO Center= -1.3D-02, -1.0D-01, 3.0D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.300841 2 C s 72 19.526521 3 C s
73 17.682710 3 C px 101 -15.781698 4 C s
130 -15.766125 5 C s 217 -15.617899 8 N s
102 12.954318 4 C px 103 -8.843884 4 C py
161 -8.161061 6 C py 45 7.216946 2 C py
Vector 73 Occ=0.000000D+00 E= 1.794621D-01
MO Center= -7.5D-01, 7.3D-01, 5.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.227187 3 C s 130 -22.365440 5 C s
101 22.091119 4 C s 132 -16.226161 5 C py
159 -14.166805 6 C s 43 -13.099871 2 C s
188 -11.121108 7 C s 44 -10.303530 2 C px
102 10.029434 4 C px 45 -9.417803 2 C py
Vector 74 Occ=0.000000D+00 E= 1.857987D-01
MO Center= -2.0D-01, 4.2D-01, -2.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 23.020803 4 C s 43 -20.910391 2 C s
73 -17.444115 3 C px 217 -14.305740 8 N s
130 13.250674 5 C s 102 -11.336690 4 C px
161 -10.726761 6 C py 72 -10.317640 3 C s
132 8.376949 5 C py 45 -7.472896 2 C py
Vector 75 Occ=0.000000D+00 E= 1.868586D-01
MO Center= 7.9D-02, 3.3D-01, -8.4D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 56.502465 4 C s 43 -47.384495 2 C s
45 -24.476375 2 C py 73 -21.484362 3 C px
72 20.758478 3 C s 74 -14.576755 3 C py
102 -13.149435 4 C px 131 11.568504 5 C px
159 -11.054369 6 C s 188 -10.818243 7 C s
Vector 76 Occ=0.000000D+00 E= 1.988674D-01
MO Center= 1.9D-01, -1.1D-01, -3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.374517 2 C s 101 -12.725859 4 C s
102 10.750551 4 C px 217 -10.382476 8 N s
73 9.881568 3 C px 72 8.095772 3 C s
130 -6.666628 5 C s 74 5.904721 3 C py
161 -5.643855 6 C py 275 3.421858 10 O s
Vector 77 Occ=0.000000D+00 E= 2.062770D-01
MO Center= 1.8D-02, -6.8D-01, 2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.105361 4 C s 43 -10.159721 2 C s
72 9.626452 3 C s 130 -6.884740 5 C s
74 -6.271376 3 C py 45 -5.622961 2 C py
159 -5.337661 6 C s 189 4.802854 7 C px
188 -4.305629 7 C s 44 -4.088697 2 C px
Vector 78 Occ=0.000000D+00 E= 2.095893D-01
MO Center= 4.3D-01, 4.2D-01, 1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.434473 3 C s 130 -13.432029 5 C s
101 12.523730 4 C s 217 -12.402748 8 N s
132 -10.359520 5 C py 43 -7.830376 2 C s
103 -7.600621 4 C py 159 -6.779280 6 C s
45 -6.718001 2 C py 188 -6.083134 7 C s
Vector 79 Occ=0.000000D+00 E= 2.170121D-01
MO Center= -1.7D-02, 9.0D-01, 1.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 44.819287 3 C s 130 -32.921664 5 C s
102 26.957833 4 C px 43 20.024681 2 C s
132 -17.091706 5 C py 103 -15.762379 4 C py
73 15.596399 3 C px 159 -13.872400 6 C s
74 13.792895 3 C py 101 -11.337593 4 C s
Vector 80 Occ=0.000000D+00 E= 2.294471D-01
MO Center= -7.6D-01, 1.3D-01, 3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.639441 4 C s 43 -15.341143 2 C s
72 13.413600 3 C s 132 -10.979426 5 C py
189 8.486515 7 C px 73 -8.399950 3 C px
44 -6.755794 2 C px 45 -6.369395 2 C py
161 6.229810 6 C py 160 -6.061915 6 C px
Vector 81 Occ=0.000000D+00 E= 2.391969D-01
MO Center= -9.7D-01, 4.4D-01, -7.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 18.758145 4 C px 43 18.399468 2 C s
72 17.604771 3 C s 130 -15.571013 5 C s
73 15.376604 3 C px 132 -11.543139 5 C py
101 -11.271485 4 C s 343 -6.056884 14 H s
45 5.948547 2 C py 217 -4.821075 8 N s
Vector 82 Occ=0.000000D+00 E= 2.474956D-01
MO Center= -2.0D-01, -2.8D-01, -1.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 9.801962 6 C px 44 8.829725 2 C px
218 -8.792718 8 N px 246 7.714823 9 O s
189 -7.097996 7 C px 102 6.685209 4 C px
217 -6.094797 8 N s 275 -5.541057 10 O s
343 -5.269861 14 H s 333 5.021187 13 H s
Vector 83 Occ=0.000000D+00 E= 2.484665D-01
MO Center= -7.9D-01, 1.8D-01, 2.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 39.804051 2 C s 72 39.781247 3 C s
102 30.678451 4 C px 101 -30.033321 4 C s
130 -29.844497 5 C s 73 29.009591 3 C px
132 -19.608458 5 C py 103 -15.995836 4 C py
74 14.318242 3 C py 190 -12.864516 7 C py
Vector 84 Occ=0.000000D+00 E= 2.543330D-01
MO Center= -2.4D-01, 7.9D-01, -5.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.885492 2 C s 101 -24.554367 4 C s
73 23.041882 3 C px 102 21.722447 4 C px
130 -17.987209 5 C s 72 16.668387 3 C s
45 9.957569 2 C py 132 -6.266725 5 C py
74 5.626542 3 C py 126 5.589923 5 C s
Vector 85 Occ=0.000000D+00 E= 2.606777D-01
MO Center= -2.5D-01, 5.0D-01, -1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 56.440122 3 C s 130 -37.151072 5 C s
132 -29.802695 5 C py 101 28.987651 4 C s
102 22.292133 4 C px 159 -21.301850 6 C s
45 -14.301477 2 C py 188 -13.912389 7 C s
43 -11.462401 2 C s 160 -10.509619 6 C px
Vector 86 Occ=0.000000D+00 E= 2.708431D-01
MO Center= 1.0D+00, 4.9D-01, -3.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 6.333273 5 C pz 162 -5.216354 6 C pz
46 -3.956504 2 C pz 72 3.921093 3 C s
101 3.735177 4 C s 191 3.630754 7 C pz
104 -3.512607 4 C pz 132 -3.415008 5 C py
44 3.109360 2 C px 217 2.921489 8 N s
Vector 87 Occ=0.000000D+00 E= 2.762444D-01
MO Center= 1.1D+00, -7.6D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.520081 2 C s 101 -23.995396 4 C s
102 18.407928 4 C px 72 17.513973 3 C s
130 -16.937770 5 C s 73 16.607206 3 C px
217 11.817353 8 N s 74 9.838097 3 C py
103 -8.596908 4 C py 159 -7.383280 6 C s
Vector 88 Occ=0.000000D+00 E= 2.860977D-01
MO Center= 3.2D-01, -6.2D-01, 4.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -14.225753 4 C s 43 13.438180 2 C s
74 10.976991 3 C py 217 -7.193006 8 N s
219 -6.635039 8 N py 102 6.109135 4 C px
162 -5.527954 6 C pz 159 5.391698 6 C s
246 5.399087 9 O s 333 -5.021949 13 H s
Vector 89 Occ=0.000000D+00 E= 2.920089D-01
MO Center= 2.3D-01, 6.3D-01, -7.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 12.556804 4 C py 343 -8.910357 14 H s
102 8.003388 4 C px 161 6.584137 6 C py
43 5.400071 2 C s 44 5.320958 2 C px
132 -5.069539 5 C py 162 5.090568 6 C pz
97 4.555435 4 C s 188 4.480789 7 C s
Vector 90 Occ=0.000000D+00 E= 2.975177D-01
MO Center= -3.9D-01, -3.3D-01, -9.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.349703 3 C s 101 13.423311 4 C s
45 -13.043400 2 C py 43 -12.931663 2 C s
190 10.375988 7 C py 103 -9.852342 4 C py
130 -8.635674 5 C s 189 6.692651 7 C px
73 -6.458473 3 C px 74 6.243483 3 C py
Vector 91 Occ=0.000000D+00 E= 2.979730D-01
MO Center= -2.6D-01, 4.1D-01, 2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 25.743931 4 C s 72 22.225878 3 C s
43 -21.184359 2 C s 130 -15.411706 5 C s
132 -13.572013 5 C py 45 -13.454900 2 C py
159 -11.087271 6 C s 188 -10.194305 7 C s
44 -5.706734 2 C px 189 5.485551 7 C px
Vector 92 Occ=0.000000D+00 E= 3.063846D-01
MO Center= 5.1D-01, -5.7D-01, -3.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.756355 2 C s 101 -20.066450 4 C s
73 16.087860 3 C px 102 15.117892 4 C px
72 13.385480 3 C s 130 -10.476744 5 C s
45 9.618523 2 C py 190 -8.736258 7 C py
132 -8.134739 5 C py 103 -7.173478 4 C py
Vector 93 Occ=0.000000D+00 E= 3.145960D-01
MO Center= 3.0D-01, -3.7D-01, -1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.551934 3 C s 101 24.212551 4 C s
130 -24.130058 5 C s 132 -18.277420 5 C py
159 -16.672579 6 C s 160 -14.388989 6 C px
43 -12.741715 2 C s 74 -11.781594 3 C py
189 11.093035 7 C px 44 -10.086087 2 C px
Vector 94 Occ=0.000000D+00 E= 3.197575D-01
MO Center= -9.4D-02, -1.7D-01, 5.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.173913 2 C s 101 -10.992887 4 C s
73 10.071164 3 C px 130 -8.656573 5 C s
45 7.361144 2 C py 102 6.667464 4 C px
72 6.300878 3 C s 131 6.164388 5 C px
132 -6.108821 5 C py 14 -5.640232 1 O s
Vector 95 Occ=0.000000D+00 E= 3.267617D-01
MO Center= 6.4D-01, -6.5D-01, -1.2D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.710324 3 C s 132 -18.279144 5 C py
130 -16.571599 5 C s 102 12.485617 4 C px
159 -10.477647 6 C s 161 9.818616 6 C py
73 7.568959 3 C px 190 -6.255894 7 C py
131 5.848879 5 C px 188 -5.310880 7 C s
Vector 96 Occ=0.000000D+00 E= 3.290388D-01
MO Center= -6.6D-01, -2.6D-01, -4.4D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.114616 3 C s 73 7.646369 3 C px
130 -7.295039 5 C s 132 -7.011001 5 C py
14 -6.382173 1 O s 43 6.377210 2 C s
102 5.640140 4 C px 304 -5.417121 11 O s
44 -4.242854 2 C px 159 -3.749363 6 C s
Vector 97 Occ=0.000000D+00 E= 3.467217D-01
MO Center= 7.8D-01, -2.1D-01, -1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.939945 3 C s 102 19.061704 4 C px
43 17.822317 2 C s 130 -16.823370 5 C s
132 -12.992871 5 C py 73 11.305988 3 C px
101 -10.978694 4 C s 131 -8.890805 5 C px
304 8.336447 11 O s 189 -7.900602 7 C px
Vector 98 Occ=0.000000D+00 E= 3.472630D-01
MO Center= -2.7D-01, -7.2D-01, 4.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 43.742469 4 C s 72 37.486664 3 C s
43 -32.846045 2 C s 130 -22.734778 5 C s
45 -18.894321 2 C py 159 -17.653150 6 C s
132 -16.236934 5 C py 188 -13.038333 7 C s
160 -12.375192 6 C px 189 11.212597 7 C px
Vector 99 Occ=0.000000D+00 E= 3.527823D-01
MO Center= -7.3D-02, -5.6D-01, 2.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.800447 3 C s 130 -22.060680 5 C s
132 -18.058007 5 C py 102 14.075633 4 C px
101 13.711293 4 C s 159 -11.764153 6 C s
189 10.469661 7 C px 160 -9.144351 6 C px
44 -7.137357 2 C px 188 -6.987958 7 C s
Vector 100 Occ=0.000000D+00 E= 3.618592D-01
MO Center= 7.4D-01, -9.1D-01, -2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.008688 3 C s 130 -16.172457 5 C s
102 13.324605 4 C px 132 -11.521308 5 C py
73 9.535592 3 C px 217 -9.285831 8 N s
43 7.137143 2 C s 159 -7.145987 6 C s
189 6.411155 7 C px 246 5.098883 9 O s
Vector 101 Occ=0.000000D+00 E= 3.840921D-01
MO Center= 9.1D-01, -1.6D-01, -7.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.119071 2 C s 101 -19.572885 4 C s
217 -18.211094 8 N s 102 15.398686 4 C px
72 15.064885 3 C s 73 15.071226 3 C px
130 -14.135208 5 C s 275 10.940968 10 O s
304 10.619763 11 O s 131 -9.353976 5 C px
Vector 102 Occ=0.000000D+00 E= 3.864893D-01
MO Center= -9.2D-01, 4.5D-02, 1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.228080 3 C s 130 -22.786373 5 C s
217 19.941411 8 N s 43 19.320788 2 C s
73 19.410998 3 C px 102 16.679886 4 C px
160 -15.109352 6 C px 44 -14.904303 2 C px
132 -14.724436 5 C py 189 13.496525 7 C px
Vector 103 Occ=0.000000D+00 E= 4.106534D-01
MO Center= -2.0D-01, 1.2D+00, 1.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.218036 3 C s 101 17.109646 4 C s
217 15.314845 8 N s 43 -12.092452 2 C s
130 -11.239499 5 C s 132 -10.093133 5 C py
159 -7.921713 6 C s 275 -7.942479 10 O s
45 -7.247183 2 C py 188 -6.476950 7 C s
Vector 104 Occ=0.000000D+00 E= 4.274255D-01
MO Center= -6.0D-02, 2.8D-01, -2.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 27.313758 8 N s 161 13.763337 6 C py
246 -11.197982 9 O s 160 -10.715341 6 C px
159 -6.514122 6 C s 275 -6.473042 10 O s
184 -6.071676 7 C s 155 -6.028766 6 C s
132 -5.723226 5 C py 130 -5.499338 5 C s
Vector 105 Occ=0.000000D+00 E= 4.332113D-01
MO Center= -8.6D-01, 1.0D+00, 1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.478317 3 C s 43 -9.305781 2 C s
101 8.862071 4 C s 130 -8.376750 5 C s
45 -7.902924 2 C py 103 -7.514305 4 C py
68 -7.271212 3 C s 44 7.203026 2 C px
14 7.046862 1 O s 73 -7.046550 3 C px
Vector 106 Occ=0.000000D+00 E= 4.402276D-01
MO Center= -3.0D-01, 1.1D+00, 8.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 9.155591 8 N s 246 -6.484727 9 O s
101 6.164346 4 C s 160 -6.054284 6 C px
161 5.315960 6 C py 218 4.596801 8 N px
190 -4.497191 7 C py 72 4.278948 3 C s
43 -3.841071 2 C s 184 -3.724577 7 C s
Vector 107 Occ=0.000000D+00 E= 4.456592D-01
MO Center= -3.6D-01, 8.7D-01, 1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.793241 4 C s 304 8.425672 11 O s
43 -7.558915 2 C s 72 7.574454 3 C s
74 -7.317555 3 C py 184 7.187092 7 C s
130 -7.085613 5 C s 246 6.947063 9 O s
97 -6.704394 4 C s 188 -6.439419 7 C s
Vector 108 Occ=0.000000D+00 E= 4.620167D-01
MO Center= 3.7D-01, 4.2D-01, -1.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.578493 4 C s 72 16.204010 3 C s
43 -14.191505 2 C s 132 -9.547945 5 C py
217 9.274980 8 N s 45 -8.630856 2 C py
130 -8.446882 5 C s 159 -7.027654 6 C s
73 -5.459748 3 C px 275 -5.312701 10 O s
Vector 109 Occ=0.000000D+00 E= 4.666819D-01
MO Center= 7.6D-01, -1.6D+00, -5.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 21.865254 9 O s 275 -21.507981 10 O s
218 -13.715193 8 N px 220 12.998523 8 N pz
72 12.098613 3 C s 132 -7.509950 5 C py
219 -7.079951 8 N py 162 -5.630069 6 C pz
102 5.386558 4 C px 184 -5.347283 7 C s
Vector 110 Occ=0.000000D+00 E= 4.705428D-01
MO Center= -5.3D-01, 1.4D+00, 6.0D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.685676 3 C s 160 -3.611446 6 C px
217 3.306545 8 N s 189 3.247274 7 C px
130 -3.183924 5 C s 246 -3.124433 9 O s
44 -2.820399 2 C px 218 2.700220 8 N px
162 2.553783 6 C pz 159 -2.355070 6 C s
Vector 111 Occ=0.000000D+00 E= 4.876136D-01
MO Center= -1.2D+00, 8.2D-01, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.091975 3 C s 130 -22.469627 5 C s
102 16.978086 4 C px 132 -16.277212 5 C py
73 10.940916 3 C px 159 -10.934854 6 C s
44 -6.911422 2 C px 14 -6.777643 1 O s
188 -6.336875 7 C s 101 6.228477 4 C s
Vector 112 Occ=0.000000D+00 E= 4.980319D-01
MO Center= -1.7D-01, 3.3D-01, -1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.218767 3 C s 101 14.663059 4 C s
130 -11.572605 5 C s 132 -10.124523 5 C py
43 -10.037614 2 C s 155 -9.355587 6 C s
159 -7.625880 6 C s 188 -6.220905 7 C s
45 -5.759653 2 C py 189 5.235642 7 C px
Vector 113 Occ=0.000000D+00 E= 5.036718D-01
MO Center= -3.3D-01, 9.1D-01, 1.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.807745 3 C s 101 8.441998 4 C s
217 8.446718 8 N s 130 -6.979824 5 C s
132 -6.999815 5 C py 43 -6.557099 2 C s
159 -6.147263 6 C s 155 -5.977643 6 C s
161 5.225319 6 C py 275 -5.243602 10 O s
Vector 114 Occ=0.000000D+00 E= 5.128111D-01
MO Center= 5.6D-02, 1.3D+00, -7.6D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.249844 2 C s 101 -21.019474 4 C s
73 11.898949 3 C px 102 11.491738 4 C px
74 9.331078 3 C py 45 9.063522 2 C py
39 8.788104 2 C s 126 -8.024055 5 C s
72 7.457503 3 C s 130 -6.605448 5 C s
Vector 115 Occ=0.000000D+00 E= 5.178665D-01
MO Center= 1.6D-01, 6.7D-01, 1.9D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -23.131549 4 C s 43 22.476683 2 C s
73 11.028505 3 C px 45 9.445114 2 C py
102 8.818980 4 C px 74 8.325273 3 C py
155 6.404923 6 C s 126 -5.526645 5 C s
188 5.255635 7 C s 246 -4.344535 9 O s
Vector 116 Occ=0.000000D+00 E= 5.238997D-01
MO Center= -1.5D+00, 6.8D-01, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.645557 3 C s 130 -25.609896 5 C s
102 21.055260 4 C px 73 16.789419 3 C px
132 -16.729914 5 C py 43 15.981637 2 C s
159 -11.510745 6 C s 101 -9.992961 4 C s
103 -9.195164 4 C py 126 -7.772219 5 C s
Vector 117 Occ=0.000000D+00 E= 5.390593D-01
MO Center= -5.5D-01, 7.2D-01, 6.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.621055 3 C s 130 -24.735096 5 C s
102 17.142524 4 C px 73 15.368645 3 C px
132 -14.773205 5 C py 159 -12.354186 6 C s
43 12.169650 2 C s 103 -8.484831 4 C py
126 8.361825 5 C s 68 -7.161360 3 C s
Vector 118 Occ=0.000000D+00 E= 5.479714D-01
MO Center= -7.8D-01, 1.1D+00, 1.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 10.145067 4 C px 43 8.930195 2 C s
132 -6.475180 5 C py 101 -6.348667 4 C s
161 6.180900 6 C py 72 5.894714 3 C s
39 -5.664439 2 C s 130 -5.070202 5 C s
73 4.299079 3 C px 343 -4.319136 14 H s
Vector 119 Occ=0.000000D+00 E= 5.543691D-01
MO Center= -1.4D-01, 1.1D+00, -2.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 11.476721 4 C px 43 10.283422 2 C s
217 7.775726 8 N s 101 -7.612414 4 C s
132 -6.845233 5 C py 161 6.438339 6 C py
72 6.194245 3 C s 39 -5.642931 2 C s
130 -5.477867 5 C s 155 -5.200481 6 C s
Vector 120 Occ=0.000000D+00 E= 5.688973D-01
MO Center= -4.4D-01, 1.2D+00, 2.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.422412 8 N s 43 4.439973 2 C s
101 -3.922272 4 C s 155 -3.810868 6 C s
97 3.649382 4 C s 161 3.552976 6 C py
102 2.860703 4 C px 45 2.705864 2 C py
104 -2.584882 4 C pz 246 -2.344603 9 O s
Vector 121 Occ=0.000000D+00 E= 5.815593D-01
MO Center= -2.9D-01, 4.5D-01, 2.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.826648 8 N s 68 8.261358 3 C s
39 -7.330022 2 C s 246 -5.392826 9 O s
161 5.258935 6 C py 74 3.933752 3 C py
101 -3.697200 4 C s 160 -2.661674 6 C px
185 -2.673496 7 C px 213 -2.402937 8 N s
Vector 122 Occ=0.000000D+00 E= 5.909901D-01
MO Center= -6.5D-02, 1.3D+00, 1.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.006308 4 C s 43 -15.130135 2 C s
74 -10.508539 3 C py 103 9.500470 4 C py
73 -8.100979 3 C px 97 7.475840 4 C s
132 -7.342221 5 C py 126 -7.186898 5 C s
68 -6.395098 3 C s 342 -6.164418 14 H s
Vector 123 Occ=0.000000D+00 E= 5.946213D-01
MO Center= -5.4D-01, 7.6D-01, 7.9D-03, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.926293 2 C s 101 -11.400230 4 C s
73 10.071994 3 C px 45 7.655439 2 C py
190 -7.076798 7 C py 68 -6.899686 3 C s
184 5.581956 7 C s 189 -4.219120 7 C px
332 3.856828 13 H s 352 -3.871716 15 H s
Vector 124 Occ=0.000000D+00 E= 6.067879D-01
MO Center= -6.0D-01, 1.0D+00, 2.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.949089 2 C s 101 -22.337841 4 C s
73 13.537579 3 C px 97 12.713546 4 C s
45 11.925660 2 C py 102 10.363608 4 C px
184 8.630953 7 C s 68 -6.775201 3 C s
189 -6.797405 7 C px 39 -5.610686 2 C s
Vector 125 Occ=0.000000D+00 E= 6.176136D-01
MO Center= -4.4D-01, 1.1D+00, 4.4D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.990865 3 C s 102 13.890742 4 C px
43 12.637221 2 C s 130 -12.170354 5 C s
97 12.049259 4 C s 101 -9.405691 4 C s
74 8.907825 3 C py 132 -7.769734 5 C py
217 -6.806606 8 N s 73 6.238687 3 C px
Vector 126 Occ=0.000000D+00 E= 6.231723D-01
MO Center= -3.0D-01, 1.2D+00, -3.6D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.942417 5 C s 39 12.923253 2 C s
217 10.605325 8 N s 155 -10.110067 6 C s
43 8.329262 2 C s 72 8.340469 3 C s
68 -7.386334 3 C s 102 6.930924 4 C px
101 -6.751110 4 C s 130 -6.207757 5 C s
Vector 127 Occ=0.000000D+00 E= 6.265587D-01
MO Center= -7.9D-01, 5.7D-01, 8.4D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.106063 5 C s 72 5.661061 3 C s
275 -4.965589 10 O s 39 4.696819 2 C s
155 -4.010977 6 C s 68 -3.786080 3 C s
246 3.770393 9 O s 218 -3.729908 8 N px
220 3.392873 8 N pz 103 -3.352446 4 C py
Vector 128 Occ=0.000000D+00 E= 6.422675D-01
MO Center= -5.7D-01, 3.2D-01, -1.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -7.240485 6 C s 68 6.646990 3 C s
39 5.093122 2 C s 213 4.687151 8 N s
128 -4.467312 5 C py 184 -3.756158 7 C s
97 3.635663 4 C s 103 3.472792 4 C py
98 3.216872 4 C px 41 -3.098143 2 C py
Vector 129 Occ=0.000000D+00 E= 6.423333D-01
MO Center= -3.6D-01, 6.9D-01, 1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.229986 2 C s 101 -10.138992 4 C s
39 8.581908 2 C s 45 8.410545 2 C py
126 7.112443 5 C s 190 -6.774001 7 C py
103 6.574812 4 C py 102 6.284691 4 C px
72 -5.687251 3 C s 161 5.526315 6 C py
Vector 130 Occ=0.000000D+00 E= 6.681747D-01
MO Center= -5.6D-01, 1.1D-01, 1.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -7.849294 8 N s 155 7.192904 6 C s
72 -6.409139 3 C s 39 -5.372568 2 C s
132 4.550415 5 C py 130 4.452099 5 C s
161 -4.176878 6 C py 102 -4.117256 4 C px
275 4.068999 10 O s 97 -3.155201 4 C s
Vector 131 Occ=0.000000D+00 E= 6.861294D-01
MO Center= 1.1D+00, 3.2D-01, -1.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.898666 5 C s 101 7.371900 4 C s
97 -6.999126 4 C s 43 -5.819228 2 C s
213 5.386120 8 N s 184 -4.452557 7 C s
68 3.934575 3 C s 217 -3.567118 8 N s
74 -3.395661 3 C py 161 -3.081824 6 C py
Vector 132 Occ=0.000000D+00 E= 6.899003D-01
MO Center= 3.5D-01, 4.5D-01, 1.0D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.556355 3 C s 126 -12.531513 5 C s
43 11.455354 2 C s 68 -11.037006 3 C s
97 10.391620 4 C s 130 -9.368444 5 C s
102 8.760953 4 C px 101 -8.447562 4 C s
132 -7.780173 5 C py 73 7.678123 3 C px
Vector 133 Occ=0.000000D+00 E= 7.046867D-01
MO Center= -3.3D-01, 5.9D-01, 2.5D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -9.719801 7 C s 39 9.489104 2 C s
72 -8.748744 3 C s 101 -7.890707 4 C s
155 7.793591 6 C s 130 7.112452 5 C s
43 5.609252 2 C s 213 -5.429177 8 N s
132 5.402027 5 C py 97 4.912596 4 C s
Vector 134 Occ=0.000000D+00 E= 7.170325D-01
MO Center= -3.9D-01, -3.8D-01, -1.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.334336 6 C s 184 -10.993428 7 C s
39 8.919403 2 C s 213 6.609172 8 N s
101 6.276691 4 C s 217 -4.804456 8 N s
43 -4.544035 2 C s 73 -3.978816 3 C px
185 -3.886885 7 C px 68 -3.753735 3 C s
Vector 135 Occ=0.000000D+00 E= 7.330467D-01
MO Center= -5.7D-01, 5.9D-01, -8.0D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.083762 4 C s 43 -2.522333 2 C s
73 -1.668999 3 C px 246 1.396399 9 O s
39 1.387178 2 C s 187 1.363450 7 C pz
45 -1.351474 2 C py 158 -1.301956 6 C pz
275 -1.301699 10 O s 220 1.210363 8 N pz
Vector 136 Occ=0.000000D+00 E= 7.445384D-01
MO Center= -1.1D+00, 8.6D-01, 3.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.505277 4 C s 184 -7.385422 7 C s
43 -6.779949 2 C s 155 6.086576 6 C s
39 5.316140 2 C s 73 -3.538502 3 C px
45 -3.314181 2 C py 102 -3.081093 4 C px
74 -2.823478 3 C py 185 -2.827085 7 C px
Vector 137 Occ=0.000000D+00 E= 7.644130D-01
MO Center= 1.1D-02, 1.9D-01, 4.7D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.240526 7 C s 39 -6.418337 2 C s
213 5.252214 8 N s 155 -4.351869 6 C s
156 3.124750 6 C px 101 -3.089267 4 C s
43 3.057252 2 C s 128 2.701467 5 C py
74 2.609989 3 C py 14 2.544781 1 O s
Vector 138 Occ=0.000000D+00 E= 7.768123D-01
MO Center= -6.8D-01, 1.4D+00, 1.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.412795 2 C py 128 -9.012558 5 C py
69 8.447429 3 C px 184 7.345557 7 C s
98 7.065667 4 C px 68 -6.395494 3 C s
185 -6.373573 7 C px 70 6.084593 3 C py
99 -5.932448 4 C py 43 -5.812110 2 C s
Vector 139 Occ=0.000000D+00 E= 7.884635D-01
MO Center= 1.1D-01, 5.4D-01, -4.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.918946 7 C s 41 6.988983 2 C py
72 -5.931702 3 C s 157 -5.754534 6 C py
126 5.615845 5 C s 155 -4.862344 6 C s
132 4.301195 5 C py 69 3.854874 3 C px
39 -3.806010 2 C s 102 -3.745133 4 C px
Vector 140 Occ=0.000000D+00 E= 8.030012D-01
MO Center= 2.7D-01, 2.8D-01, 2.0D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.017494 3 C s 130 -9.224118 5 C s
68 -7.081538 3 C s 102 6.894501 4 C px
132 -6.720724 5 C py 155 5.394974 6 C s
101 4.951349 4 C s 159 -4.671495 6 C s
217 -4.206968 8 N s 14 3.901328 1 O s
Vector 141 Occ=0.000000D+00 E= 8.082114D-01
MO Center= -2.1D-01, -1.6D-01, -9.5D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 8.054399 8 N s 126 -7.045949 5 C s
72 -6.444974 3 C s 184 -5.206533 7 C s
41 -4.881554 2 C py 157 4.782375 6 C py
130 4.647058 5 C s 68 4.281672 3 C s
39 3.945947 2 C s 102 -3.890873 4 C px
Vector 142 Occ=0.000000D+00 E= 8.238032D-01
MO Center= 5.5D-01, -6.9D-01, -2.7D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.363705 3 C s 102 7.090539 4 C px
132 -7.094661 5 C py 126 -6.549029 5 C s
217 -6.467264 8 N s 157 5.707643 6 C py
213 4.767248 8 N s 130 -4.683142 5 C s
155 4.634100 6 C s 128 4.507806 5 C py
Vector 143 Occ=0.000000D+00 E= 8.529029D-01
MO Center= -4.8D-02, 2.4D-01, -9.3D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.860592 7 C s 156 11.706935 6 C px
128 8.775220 5 C py 72 -7.564458 3 C s
97 -7.555897 4 C s 185 6.441982 7 C px
213 -5.981189 8 N s 132 5.000428 5 C py
101 -4.691954 4 C s 40 -4.624186 2 C px
Vector 144 Occ=0.000000D+00 E= 8.709084D-01
MO Center= -1.2D-01, 4.6D-01, -5.6D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.399094 3 C s 130 -11.067610 5 C s
132 -8.580034 5 C py 102 6.226758 4 C px
159 -6.175634 6 C s 157 -4.747608 6 C py
127 -4.655037 5 C px 73 4.548748 3 C px
160 -4.537292 6 C px 126 4.339855 5 C s
Vector 145 Occ=0.000000D+00 E= 8.767880D-01
MO Center= 3.7D-05, -4.9D-01, 2.0D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.192316 8 N s 275 -5.772852 10 O s
189 -5.662664 7 C px 184 -5.566503 7 C s
73 -4.793407 3 C px 43 -4.615336 2 C s
44 4.263972 2 C px 101 3.977721 4 C s
155 3.994015 6 C s 160 3.881565 6 C px
Vector 146 Occ=0.000000D+00 E= 9.048743D-01
MO Center= -1.4D-01, 3.5D-01, 1.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.401532 7 C s 43 8.063974 2 C s
156 7.591314 6 C px 97 -7.192179 4 C s
304 7.113534 11 O s 101 -6.558618 4 C s
102 6.387051 4 C px 73 6.350317 3 C px
130 -6.199528 5 C s 127 -5.807930 5 C px
Vector 147 Occ=0.000000D+00 E= 9.135886D-01
MO Center= -2.0D-01, 5.4D-01, 2.5D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.988997 3 C s 101 15.364084 4 C s
130 -11.979999 5 C s 43 -11.512430 2 C s
132 -8.734356 5 C py 159 -8.116802 6 C s
40 7.857150 2 C px 14 7.321346 1 O s
45 -6.926354 2 C py 188 -6.338217 7 C s
Vector 148 Occ=0.000000D+00 E= 9.283755D-01
MO Center= 1.2D-01, -2.0D-02, 1.2D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.061169 3 C s 155 -7.082498 6 C s
128 -5.983744 5 C py 130 -5.762473 5 C s
97 5.425517 4 C s 132 -5.196739 5 C py
68 -5.040751 3 C s 102 4.400229 4 C px
41 3.357019 2 C py 214 -3.287986 8 N px
Vector 149 Occ=0.000000D+00 E= 9.397778D-01
MO Center= -7.9D-01, 7.5D-01, 8.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.012152 2 C s 101 -9.756360 4 C s
45 5.648769 2 C py 73 5.464428 3 C px
184 5.028908 7 C s 213 4.902388 8 N s
14 -4.333989 1 O s 40 -3.844906 2 C px
157 3.435093 6 C py 102 3.238446 4 C px
Vector 150 Occ=0.000000D+00 E= 9.688787D-01
MO Center= -1.2D-01, 6.5D-01, 1.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 5.888426 6 C py 213 5.484681 8 N s
68 4.919335 3 C s 101 -4.313651 4 C s
43 4.286226 2 C s 97 -4.058736 4 C s
70 -3.251534 3 C py 304 -3.267072 11 O s
128 2.963869 5 C py 14 -2.686365 1 O s
Vector 151 Occ=0.000000D+00 E= 9.978334D-01
MO Center= -1.5D-01, 7.9D-02, -7.4D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.722688 3 C s 126 7.349681 5 C s
130 -6.456886 5 C s 157 -6.077115 6 C py
97 -5.665872 4 C s 68 5.518532 3 C s
155 -5.438553 6 C s 101 4.904245 4 C s
132 -4.344393 5 C py 39 -3.823937 2 C s
Vector 152 Occ=0.000000D+00 E= 1.015990D+00
MO Center= 8.4D-01, 6.6D-03, -3.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.895088 6 C s 157 6.955114 6 C py
128 6.593491 5 C py 304 -5.398387 11 O s
101 5.330706 4 C s 126 -5.179062 5 C s
131 4.949854 5 C px 97 -4.859312 4 C s
43 -4.131313 2 C s 214 -3.973796 8 N px
Vector 153 Occ=0.000000D+00 E= 1.020884D+00
MO Center= -4.4D-01, -4.0D-01, 9.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -6.478811 6 C px 72 6.426668 3 C s
126 5.994623 5 C s 155 -5.751275 6 C s
128 -5.599754 5 C py 130 -4.709756 5 C s
275 4.667519 10 O s 157 -4.642557 6 C py
213 -4.428026 8 N s 185 -3.846507 7 C px
Vector 154 Occ=0.000000D+00 E= 1.021704D+00
MO Center= 3.5D-01, 2.7D-02, -8.6D-03, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.246020 6 C s 39 10.614733 2 C s
68 -10.492751 3 C s 72 -8.828754 3 C s
97 8.448879 4 C s 130 7.218206 5 C s
102 -5.605485 4 C px 132 5.618003 5 C py
70 4.869306 3 C py 184 -4.855411 7 C s
Vector 155 Occ=0.000000D+00 E= 1.024567D+00
MO Center= -1.5D+00, 1.8D-01, 9.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.548495 3 C s 97 -10.505166 4 C s
68 9.057876 3 C s 130 -8.353602 5 C s
14 -7.003828 1 O s 44 -6.332627 2 C px
132 -5.552804 5 C py 102 5.519670 4 C px
73 4.207815 3 C px 184 3.880240 7 C s
Vector 156 Occ=0.000000D+00 E= 1.039336D+00
MO Center= 5.4D-01, 6.9D-02, -1.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.518900 3 C s 101 15.255721 4 C s
130 -13.300190 5 C s 132 -10.506360 5 C py
184 -10.196744 7 C s 126 9.571755 5 C s
43 -9.340588 2 C s 159 -9.339329 6 C s
45 -7.349343 2 C py 188 -6.420141 7 C s
Vector 157 Occ=0.000000D+00 E= 1.049247D+00
MO Center= 4.3D-01, 1.2D-01, -1.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -24.500817 5 C s 97 23.092314 4 C s
68 -20.611305 3 C s 39 16.804961 2 C s
155 15.625712 6 C s 184 -10.782086 7 C s
99 -9.638124 4 C py 127 9.083076 5 C px
43 8.838153 2 C s 101 -8.197747 4 C s
Vector 158 Occ=0.000000D+00 E= 1.054294D+00
MO Center= 6.2D-01, -6.6D-02, -8.4D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.275369 3 C s 130 -11.297870 5 C s
132 -9.711486 5 C py 102 8.072855 4 C px
159 -6.995383 6 C s 217 6.311672 8 N s
68 -6.265402 3 C s 126 -6.143134 5 C s
213 5.839179 8 N s 246 -4.785607 9 O s
Vector 159 Occ=0.000000D+00 E= 1.060136D+00
MO Center= 1.6D-01, -5.5D-01, -4.3D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.217285 2 C s 155 14.122509 6 C s
68 -12.113847 3 C s 184 -11.739582 7 C s
97 10.807592 4 C s 126 -10.636029 5 C s
72 6.916520 3 C s 186 -5.730066 7 C py
40 5.527335 2 C px 70 5.470594 3 C py
Vector 160 Occ=0.000000D+00 E= 1.069814D+00
MO Center= -1.4D+00, 3.1D-02, 3.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.453980 3 C s 155 7.210534 6 C s
130 -6.770914 5 C s 132 -5.980668 5 C py
126 -5.241964 5 C s 101 4.809760 4 C s
159 -4.531950 6 C s 102 3.534473 4 C px
217 2.850672 8 N s 157 2.658275 6 C py
Vector 161 Occ=0.000000D+00 E= 1.072141D+00
MO Center= -1.2D-01, 1.9D-02, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.118935 4 C s 39 10.034435 2 C s
68 -9.156574 3 C s 126 -8.200080 5 C s
184 -7.943599 7 C s 101 6.328834 4 C s
99 -4.440812 4 C py 72 4.304980 3 C s
45 -4.178826 2 C py 43 -3.959314 2 C s
Vector 162 Occ=0.000000D+00 E= 1.080821D+00
MO Center= -1.7D-01, -3.1D-01, 2.8D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 20.785896 5 C s 155 -20.263050 6 C s
184 17.904726 7 C s 39 -14.318464 2 C s
68 10.455627 3 C s 157 -10.279552 6 C py
186 8.183438 7 C py 127 -5.600053 5 C px
97 -5.204708 4 C s 40 -5.032006 2 C px
Vector 163 Occ=0.000000D+00 E= 1.092280D+00
MO Center= -8.4D-01, 2.9D-01, 1.8D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.775955 3 C s 39 -7.848786 2 C s
97 -7.800027 4 C s 130 -7.474441 5 C s
132 -5.737804 5 C py 126 4.964531 5 C s
101 4.899079 4 C s 159 -4.299650 6 C s
185 -4.254622 7 C px 102 3.792587 4 C px
Vector 164 Occ=0.000000D+00 E= 1.098511D+00
MO Center= 1.1D+00, -7.8D-01, -9.4D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.201970 10 O s 72 -6.648259 3 C s
246 -5.054211 9 O s 217 -4.683511 8 N s
132 4.322196 5 C py 220 -4.238915 8 N pz
130 4.051438 5 C s 219 3.869521 8 N py
214 3.725490 8 N px 39 3.542050 2 C s
Vector 165 Occ=0.000000D+00 E= 1.108483D+00
MO Center= -6.0D-01, 4.8D-01, 2.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 19.462076 7 C s 72 11.434586 3 C s
217 -10.953072 8 N s 101 10.611734 4 C s
97 -9.358858 4 C s 186 8.369443 7 C py
126 7.670830 5 C s 130 -7.622114 5 C s
157 -7.614680 6 C py 39 -7.541473 2 C s
Vector 166 Occ=0.000000D+00 E= 1.114717D+00
MO Center= 1.1D-01, 1.8D-01, 1.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.243905 5 C s 43 7.806668 2 C s
101 -7.751901 4 C s 155 -5.694609 6 C s
39 -4.751480 2 C s 73 4.765522 3 C px
157 -4.165129 6 C py 45 3.684441 2 C py
68 3.124766 3 C s 128 -2.892105 5 C py
Vector 167 Occ=0.000000D+00 E= 1.127835D+00
MO Center= -1.4D-01, -1.7D-02, -2.0D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 17.454914 7 C s 68 14.311180 3 C s
155 -9.975124 6 C s 39 -9.464201 2 C s
97 -9.078988 4 C s 101 -8.238060 4 C s
43 7.711344 2 C s 156 7.060841 6 C px
127 -6.606209 5 C px 217 -6.310393 8 N s
Vector 168 Occ=0.000000D+00 E= 1.132313D+00
MO Center= 5.6D-01, 4.1D-01, -2.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -11.145265 4 C s 43 10.876899 2 C s
97 -10.061322 4 C s 68 8.671534 3 C s
217 -8.210411 8 N s 73 6.256180 3 C px
128 5.168544 5 C py 99 5.003099 4 C py
102 4.920442 4 C px 45 4.773326 2 C py
Vector 169 Occ=0.000000D+00 E= 1.149706D+00
MO Center= -3.2D-01, 9.9D-02, -2.7D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.607933 4 C s 184 -8.553219 7 C s
39 -7.359910 2 C s 101 -6.066931 4 C s
43 5.894363 2 C s 155 5.572383 6 C s
69 -5.286762 3 C px 185 -4.935099 7 C px
10 4.259194 1 O s 275 3.889196 10 O s
Vector 170 Occ=0.000000D+00 E= 1.157241D+00
MO Center= 2.0D-01, -2.1D-01, -1.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 18.690875 7 C s 97 -16.151376 4 C s
126 15.180936 5 C s 39 -14.087565 2 C s
155 -13.976117 6 C s 217 11.691643 8 N s
68 10.176867 3 C s 72 10.195200 3 C s
40 -10.013347 2 C px 246 -9.632856 9 O s
Vector 171 Occ=0.000000D+00 E= 1.163347D+00
MO Center= -4.3D-01, 2.7D-01, 2.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.974364 3 C s 184 10.785121 7 C s
97 -10.723411 4 C s 101 7.005937 4 C s
155 -6.429785 6 C s 43 -5.847915 2 C s
40 -5.687221 2 C px 70 -4.440433 3 C py
156 4.027778 6 C px 44 -3.631804 2 C px
Vector 172 Occ=0.000000D+00 E= 1.182975D+00
MO Center= -5.4D-01, 5.7D-01, 4.4D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 9.559454 2 C px 10 8.246525 1 O s
72 -8.000602 3 C s 101 -7.083682 4 C s
126 -6.806468 5 C s 68 -5.803746 3 C s
300 5.774175 11 O s 127 -5.574167 5 C px
70 5.284805 3 C py 130 4.881902 5 C s
Vector 173 Occ=0.000000D+00 E= 1.190029D+00
MO Center= -2.2D-01, 1.1D+00, 1.3D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 20.395127 3 C s 155 -11.765160 6 C s
97 -9.599980 4 C s 184 9.430830 7 C s
98 6.644630 4 C px 39 -6.529022 2 C s
40 -5.657276 2 C px 70 -5.426268 3 C py
69 5.279998 3 C px 157 -4.948020 6 C py
Vector 174 Occ=0.000000D+00 E= 1.203021D+00
MO Center= 5.1D-01, -5.5D-01, -2.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.133056 5 C s 68 9.183543 3 C s
97 -8.896902 4 C s 275 -8.048982 10 O s
217 6.526054 8 N s 39 -6.311729 2 C s
127 -5.933694 5 C px 155 -5.179947 6 C s
99 5.146851 4 C py 219 -4.219802 8 N py
Vector 175 Occ=0.000000D+00 E= 1.208903D+00
MO Center= -8.0D-03, -2.2D-01, 9.3D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -11.602710 10 O s 72 11.333418 3 C s
126 -11.116101 5 C s 217 7.673637 8 N s
130 -7.419210 5 C s 101 6.929954 4 C s
132 -6.774009 5 C py 246 5.959404 9 O s
159 -5.875418 6 C s 68 -5.209639 3 C s
Vector 176 Occ=0.000000D+00 E= 1.220636D+00
MO Center= 5.5D-01, 1.4D-01, -1.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.735709 2 C s 217 -10.618934 8 N s
101 7.317395 4 C s 275 6.137962 10 O s
43 -5.924466 2 C s 184 -5.794643 7 C s
213 5.337389 8 N s 242 -4.734054 9 O s
271 -4.702505 10 O s 73 -4.060440 3 C px
Vector 177 Occ=0.000000D+00 E= 1.230603D+00
MO Center= 6.1D-01, -8.6D-01, -2.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 17.079355 9 O s 126 14.578339 5 C s
217 -13.502139 8 N s 39 -11.038169 2 C s
218 -8.910907 8 N px 184 7.980476 7 C s
242 -7.428771 9 O s 155 -7.332982 6 C s
220 6.673839 8 N pz 157 -6.529657 6 C py
Vector 178 Occ=0.000000D+00 E= 1.240781D+00
MO Center= -2.6D-01, 5.4D-02, 2.7D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 14.913565 7 C s 39 -10.826244 2 C s
155 -8.946375 6 C s 40 -8.025730 2 C px
217 -6.557492 8 N s 68 6.434125 3 C s
126 6.357754 5 C s 10 -6.082526 1 O s
72 -5.819521 3 C s 102 -5.244813 4 C px
Vector 179 Occ=0.000000D+00 E= 1.261989D+00
MO Center= 1.9D-01, -6.6D-01, -1.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.653849 10 O s 72 -10.135533 3 C s
39 8.661439 2 C s 271 -8.535149 10 O s
132 7.230231 5 C py 246 -6.966271 9 O s
242 6.844502 9 O s 217 -6.586078 8 N s
130 6.199681 5 C s 68 -6.056026 3 C s
Vector 180 Occ=0.000000D+00 E= 1.270696D+00
MO Center= -3.4D-01, 1.0D+00, 8.0D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 22.257816 3 C s 155 -19.805669 6 C s
97 -16.853076 4 C s 184 14.927158 7 C s
43 -14.798638 2 C s 39 -14.249485 2 C s
98 12.814848 4 C px 127 -12.368178 5 C px
72 -12.226290 3 C s 101 12.238737 4 C s
Vector 181 Occ=0.000000D+00 E= 1.282116D+00
MO Center= 4.7D-01, -3.9D-01, 5.4D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 18.243044 2 C s 184 -11.709476 7 C s
97 11.587753 4 C s 68 -8.523825 3 C s
275 -8.489923 10 O s 271 7.862127 10 O s
99 -7.782735 4 C py 127 7.683835 5 C px
128 -7.018880 5 C py 186 -6.770506 7 C py
Vector 182 Occ=0.000000D+00 E= 1.294358D+00
MO Center= -3.2D-01, 1.7D-01, 4.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.938174 4 C s 155 -9.475026 6 C s
69 -8.050638 3 C px 41 -5.846006 2 C py
101 -5.143292 4 C s 43 4.877449 2 C s
39 -4.792320 2 C s 98 -4.630098 4 C px
217 4.605240 8 N s 74 4.536233 3 C py
Vector 183 Occ=0.000000D+00 E= 1.300446D+00
MO Center= -5.8D-01, 2.6D-01, 6.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 17.114785 6 C s 126 -9.068571 5 C s
68 -9.017068 3 C s 72 -8.953510 3 C s
217 -8.725426 8 N s 184 7.954844 7 C s
41 7.587227 2 C py 97 7.413964 4 C s
127 6.923523 5 C px 130 5.866151 5 C s
Vector 184 Occ=0.000000D+00 E= 1.317980D+00
MO Center= -6.2D-01, 3.4D-01, 1.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.631881 3 C s 39 -14.304822 2 C s
97 -12.055551 4 C s 126 10.145882 5 C s
70 -5.743838 3 C py 99 5.573371 4 C py
40 -5.545088 2 C px 127 -5.380111 5 C px
10 -4.798767 1 O s 98 4.158810 4 C px
Vector 185 Occ=0.000000D+00 E= 1.329423D+00
MO Center= -7.9D-02, 3.5D-01, 5.1D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.311086 6 C s 184 -12.787497 7 C s
68 11.760194 3 C s 97 -9.902276 4 C s
156 -6.318947 6 C px 185 -4.530351 7 C px
98 4.223921 4 C px 217 -4.233213 8 N s
72 -4.051397 3 C s 151 -3.690904 6 C s
Vector 186 Occ=0.000000D+00 E= 1.348939D+00
MO Center= -5.3D-01, 9.4D-01, 1.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.326822 6 C s 97 -5.517972 4 C s
128 4.160625 5 C py 126 -4.138873 5 C s
186 -3.986551 7 C py 41 -3.608588 2 C py
72 -3.574928 3 C s 184 -3.255891 7 C s
190 -3.153105 7 C py 98 -3.099199 4 C px
Vector 187 Occ=0.000000D+00 E= 1.354390D+00
MO Center= 1.4D-01, 1.1D+00, -1.1D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 22.863924 7 C s 155 -14.582224 6 C s
156 9.685086 6 C px 39 -9.605934 2 C s
127 -9.468996 5 C px 97 -8.097763 4 C s
157 -7.355561 6 C py 185 7.045043 7 C px
40 -6.963334 2 C px 300 6.656679 11 O s
Vector 188 Occ=0.000000D+00 E= 1.367016D+00
MO Center= -4.6D-01, 1.5D+00, 8.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.172051 5 C s 68 -8.558214 3 C s
155 -8.479721 6 C s 98 -5.956821 4 C px
69 -5.583364 3 C px 99 5.551662 4 C py
41 -5.248212 2 C py 74 -5.087607 3 C py
97 -3.985800 4 C s 128 3.935245 5 C py
Vector 189 Occ=0.000000D+00 E= 1.380670D+00
MO Center= -8.1D-01, 8.6D-01, 1.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 14.331563 6 C px 128 13.031289 5 C py
185 9.397807 7 C px 39 -8.009650 2 C s
184 7.731733 7 C s 98 -6.140741 4 C px
41 -6.084410 2 C py 99 6.031559 4 C py
70 -5.948648 3 C py 157 5.770848 6 C py
Vector 190 Occ=0.000000D+00 E= 1.400536D+00
MO Center= 1.6D-03, 2.9D-01, 7.5D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 23.229241 5 C s 97 -11.981144 4 C s
155 -11.906286 6 C s 39 11.160663 2 C s
127 -9.623909 5 C px 72 7.439798 3 C s
300 7.064602 11 O s 101 6.310880 4 C s
157 -6.210050 6 C py 184 -5.237466 7 C s
Vector 191 Occ=0.000000D+00 E= 1.402998D+00
MO Center= 2.9D-01, 8.2D-01, -1.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.508321 4 C s 72 -9.029685 3 C s
127 8.761813 5 C px 155 7.800028 6 C s
126 -7.439471 5 C s 130 7.348732 5 C s
300 -6.917854 11 O s 43 -6.094461 2 C s
102 -5.670802 4 C px 68 -5.359185 3 C s
Vector 192 Occ=0.000000D+00 E= 1.410570D+00
MO Center= -2.6D-01, 6.0D-01, 4.9D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.787506 2 C s 184 -10.667423 7 C s
43 -8.449213 2 C s 97 -8.061334 4 C s
101 7.235998 4 C s 102 -7.166683 4 C px
130 6.591382 5 C s 126 6.511005 5 C s
73 -6.345437 3 C px 72 -6.013487 3 C s
Vector 193 Occ=0.000000D+00 E= 1.420751D+00
MO Center= -1.1D+00, 4.1D-01, 1.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 18.430930 3 C s 41 -11.614603 2 C py
185 10.553917 7 C px 157 8.208526 6 C py
70 -7.458778 3 C py 128 7.456301 5 C py
156 7.433789 6 C px 39 -7.315402 2 C s
97 -7.207744 4 C s 10 -6.689218 1 O s
Vector 194 Occ=0.000000D+00 E= 1.445529D+00
MO Center= -2.3D-01, 6.8D-01, 8.6D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 23.065546 2 C s 184 -21.327081 7 C s
97 20.969188 4 C s 68 -20.005785 3 C s
155 19.800141 6 C s 126 -19.318770 5 C s
72 12.102753 3 C s 43 10.075850 2 C s
102 9.129309 4 C px 130 -8.947560 5 C s
Vector 195 Occ=0.000000D+00 E= 1.460990D+00
MO Center= 7.0D-02, -2.8D-01, 2.9D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 21.427946 6 C s 39 17.836790 2 C s
184 -15.140741 7 C s 126 -13.105401 5 C s
97 12.967186 4 C s 68 -12.208227 3 C s
186 -7.317753 7 C py 127 6.131414 5 C px
40 6.063108 2 C px 69 -5.528441 3 C px
Vector 196 Occ=0.000000D+00 E= 1.467430D+00
MO Center= -2.8D-01, 5.3D-01, 6.0D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 29.067916 7 C s 155 -22.780582 6 C s
126 20.250965 5 C s 68 17.222909 3 C s
97 -16.866865 4 C s 43 16.111738 2 C s
39 -14.855686 2 C s 101 -14.827207 4 C s
102 11.693343 4 C px 156 11.346124 6 C px
Vector 197 Occ=0.000000D+00 E= 1.486384D+00
MO Center= 4.9D-01, 1.2D+00, -1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 24.221412 4 C s 68 -18.515218 3 C s
39 16.171281 2 C s 126 -15.254945 5 C s
155 14.072964 6 C s 184 -13.649947 7 C s
156 -7.138269 6 C px 127 6.017722 5 C px
185 -5.435082 7 C px 40 4.859701 2 C px
Vector 198 Occ=0.000000D+00 E= 1.516026D+00
MO Center= -1.6D-01, 5.2D-01, 4.8D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.275721 5 C s 157 -7.477738 6 C py
213 -5.464143 8 N s 73 -5.064716 3 C px
127 -4.727631 5 C px 130 4.423277 5 C s
72 -4.171378 3 C s 41 3.529764 2 C py
43 -3.414141 2 C s 186 3.421580 7 C py
Vector 199 Occ=0.000000D+00 E= 1.543061D+00
MO Center= 9.2D-02, -9.0D-01, -8.6D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.824070 3 C s 97 -7.640052 4 C s
43 -6.331376 2 C s 185 5.841170 7 C px
155 -5.139734 6 C s 41 -5.078852 2 C py
126 4.632927 5 C s 101 4.329586 4 C s
39 -4.164835 2 C s 73 -4.179330 3 C px
Vector 200 Occ=0.000000D+00 E= 1.564847D+00
MO Center= 1.9D-01, -5.9D-01, -5.4D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -12.836416 8 N s 126 12.542714 5 C s
155 -11.539868 6 C s 157 -10.887767 6 C py
97 -9.091606 4 C s 127 -8.917617 5 C px
184 8.183839 7 C s 156 6.534718 6 C px
186 5.276997 7 C py 68 5.139026 3 C s
Vector 201 Occ=0.000000D+00 E= 1.610629D+00
MO Center= -3.1D-01, -1.3D-01, 6.3D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -5.224285 4 C s 184 5.148969 7 C s
43 5.050303 2 C s 97 -3.944273 4 C s
73 3.834694 3 C px 213 -3.718252 8 N s
156 3.194667 6 C px 45 2.558432 2 C py
351 -2.516472 15 H s 41 -2.442341 2 C py
Vector 202 Occ=0.000000D+00 E= 1.641681D+00
MO Center= 1.3D-01, 2.1D-02, 9.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.779170 3 C s 102 4.153330 4 C px
97 4.061862 4 C s 43 3.746596 2 C s
132 -3.592708 5 C py 130 -3.556051 5 C s
68 -3.270647 3 C s 73 3.193353 3 C px
184 2.602297 7 C s 155 -2.569798 6 C s
Vector 203 Occ=0.000000D+00 E= 1.652161D+00
MO Center= 3.9D-02, -6.7D-01, -3.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -6.489706 7 C s 97 6.227572 4 C s
126 -5.916750 5 C s 157 5.445134 6 C py
68 -4.663587 3 C s 39 4.349732 2 C s
127 3.758802 5 C px 213 3.777414 8 N s
69 -3.532982 3 C px 98 -3.254748 4 C px
Vector 204 Occ=0.000000D+00 E= 1.700882D+00
MO Center= 1.1D+00, -3.5D-01, -2.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.497329 6 C s 215 -5.310257 8 N py
213 -4.665405 8 N s 68 -4.462528 3 C s
157 -4.283008 6 C py 97 3.592266 4 C s
39 3.391521 2 C s 214 3.107394 8 N px
40 2.358036 2 C px 184 -2.226999 7 C s
Vector 205 Occ=0.000000D+00 E= 1.731484D+00
MO Center= 7.7D-01, -1.4D+00, -1.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.908479 7 C s 156 5.625707 6 C px
214 -4.303416 8 N px 155 -4.227194 6 C s
39 -3.769731 2 C s 242 3.514574 9 O s
271 -3.396548 10 O s 216 3.005768 8 N pz
185 2.703564 7 C px 215 -2.243638 8 N py
Vector 206 Occ=0.000000D+00 E= 1.753114D+00
MO Center= -9.4D-01, 1.8D-01, 5.6D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 5.542687 6 C py 215 4.566565 8 N py
184 -4.098612 7 C s 213 3.973951 8 N s
156 -3.484234 6 C px 72 3.028211 3 C s
126 -2.736597 5 C s 127 2.476748 5 C px
101 2.088523 4 C s 132 -2.040317 5 C py
Vector 207 Occ=0.000000D+00 E= 1.756966D+00
MO Center= -2.6D-01, 2.5D-01, 1.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.375793 5 C s 157 -4.731039 6 C py
97 -4.406812 4 C s 213 -4.044016 8 N s
72 -3.690421 3 C s 127 -3.687977 5 C px
155 -3.373793 6 C s 214 2.525079 8 N px
132 2.269305 5 C py 101 -2.209846 4 C s
Vector 208 Occ=0.000000D+00 E= 1.796038D+00
MO Center= 7.9D-01, -1.0D+00, -1.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 15.422672 8 N s 217 -9.504501 8 N s
157 4.257819 6 C py 209 -3.332296 8 N s
185 2.933710 7 C px 215 2.941608 8 N py
72 2.834189 3 C s 102 2.789906 4 C px
126 -2.763055 5 C s 151 -2.751432 6 C s
Vector 209 Occ=0.000000D+00 E= 1.864629D+00
MO Center= -9.0D-02, 1.5D+00, 5.4D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.164015 3 C s 98 5.612813 4 C px
97 -5.180158 4 C s 69 4.808872 3 C px
112 4.743884 4 C dxy 83 4.671513 3 C dxy
101 3.687916 4 C s 43 -3.660858 2 C s
128 -2.994244 5 C py 156 -2.986131 6 C px
Vector 210 Occ=0.000000D+00 E= 1.872336D+00
MO Center= -8.5D-03, 4.5D-01, 1.8D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.074379 8 N s 144 1.805340 5 C dyz
171 1.593800 6 C dxz 57 -1.535470 2 C dyz
209 -1.441205 8 N s 217 -1.381014 8 N s
84 -1.361148 3 C dxz 184 1.281245 7 C s
43 1.213383 2 C s 113 -1.182824 4 C dxz
Vector 211 Occ=0.000000D+00 E= 1.886068D+00
MO Center= -2.3D-01, 2.3D-01, 1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.870131 7 C s 72 4.385211 3 C s
155 -3.726024 6 C s 56 -3.412954 2 C dyy
68 2.637992 3 C s 156 2.622838 6 C px
198 2.617371 7 C dxx 126 2.560204 5 C s
130 -2.571066 5 C s 132 -2.450185 5 C py
Vector 212 Occ=0.000000D+00 E= 1.909686D+00
MO Center= -4.0D-01, 3.9D-01, -5.8D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.652817 4 C s 68 -4.528673 3 C s
127 4.127034 5 C px 126 -3.942542 5 C s
155 3.659589 6 C s 157 3.394083 6 C py
213 -3.221071 8 N s 39 3.191087 2 C s
143 -3.016812 5 C dyy 69 -2.862158 3 C px
Vector 213 Occ=0.000000D+00 E= 1.917524D+00
MO Center= -7.9D-01, 3.4D-01, 1.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.877365 4 C s 68 -7.527170 3 C s
127 6.494022 5 C px 184 -6.501297 7 C s
155 6.016248 6 C s 126 -5.965662 5 C s
39 5.800907 2 C s 157 4.751570 6 C py
40 4.616804 2 C px 56 4.473475 2 C dyy
Vector 214 Occ=0.000000D+00 E= 1.941329D+00
MO Center= -3.3D-01, 3.1D-02, 9.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.133652 6 C s 128 1.744142 5 C py
68 -1.678507 3 C s 198 1.635050 7 C dxx
98 -1.616497 4 C px 69 -1.607955 3 C px
199 1.516021 7 C dxy 56 -1.504820 2 C dyy
142 -1.428389 5 C dxz 126 -1.342932 5 C s
Vector 215 Occ=0.000000D+00 E= 1.974443D+00
MO Center= -5.8D-03, -6.1D-01, -6.9D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.000426 7 C s 97 -7.105253 4 C s
68 6.741898 3 C s 155 -6.728099 6 C s
156 6.423103 6 C px 40 -5.971409 2 C px
185 4.707079 7 C px 39 -4.474783 2 C s
201 3.556394 7 C dyy 127 -3.512305 5 C px
Vector 216 Occ=0.000000D+00 E= 2.030744D+00
MO Center= -6.9D-01, 4.2D-01, 9.8D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.188687 7 C s 39 -6.451609 2 C s
213 -6.098495 8 N s 156 5.312506 6 C px
101 5.279493 4 C s 43 -5.141312 2 C s
127 -4.678677 5 C px 155 -4.621274 6 C s
53 4.414907 2 C dxx 97 -3.876018 4 C s
Vector 217 Occ=0.000000D+00 E= 2.066449D+00
MO Center= 8.5D-01, -1.1D+00, -1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.879129 3 C s 101 2.618840 4 C s
157 -2.453243 6 C py 213 -2.364778 8 N s
126 2.338581 5 C s 155 -2.063242 6 C s
43 -1.911710 2 C s 128 -1.912040 5 C py
130 -1.860367 5 C s 127 -1.804969 5 C px
Vector 218 Occ=0.000000D+00 E= 2.121340D+00
MO Center= -1.3D-01, 3.5D-01, 6.0D-04, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.418689 3 C s 213 6.409670 8 N s
102 5.465032 4 C px 199 5.242982 7 C dxy
170 4.873016 6 C dxy 331 4.691837 13 H s
85 -4.645924 3 C dyy 130 -4.619757 5 C s
351 -4.569412 15 H s 64 -4.528170 3 C s
Vector 219 Occ=0.000000D+00 E= 2.166434D+00
MO Center= 2.1D-01, -3.8D-01, -3.1D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 6.613790 4 C dxy 341 -6.575595 14 H s
331 6.244774 13 H s 83 6.201156 3 C dxy
10 -5.372983 1 O s 114 5.032724 4 C dyy
140 -4.939341 5 C dxx 85 -4.737830 3 C dyy
199 -4.497299 7 C dxy 351 4.488161 15 H s
Vector 220 Occ=0.000000D+00 E= 2.191182D+00
MO Center= 8.6D-01, -1.4D+00, -1.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.949069 8 N s 232 -3.301257 8 N dzz
72 -3.022872 3 C s 130 2.876804 5 C s
43 -2.803603 2 C s 230 -2.785001 8 N dyy
209 -2.688917 8 N s 351 2.626673 15 H s
73 -2.579186 3 C px 201 -2.491475 7 C dyy
Vector 221 Occ=0.000000D+00 E= 2.252993D+00
MO Center= -1.6D+00, 2.7D-01, 1.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.063954 3 C s 321 -5.967556 12 H s
43 5.624869 2 C s 10 5.366768 1 O s
130 -5.355900 5 C s 73 5.291668 3 C px
39 -4.712654 2 C s 102 4.501496 4 C px
101 -4.434131 4 C s 12 4.136702 1 O py
Vector 222 Occ=0.000000D+00 E= 2.269334D+00
MO Center= 1.3D+00, 3.9D-01, -1.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 10.776736 11 O s 72 -8.119837 3 C s
361 -7.170469 16 H s 68 5.790293 3 C s
130 5.480827 5 C s 302 5.224721 11 O py
132 5.062933 5 C py 155 -4.611139 6 C s
184 4.591978 7 C s 39 -4.561823 2 C s
Vector 223 Occ=0.000000D+00 E= 2.292965D+00
MO Center= 3.2D-01, -2.1D-01, -6.6D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 4.294475 5 C px 300 -3.975312 11 O s
170 3.850171 6 C dxy 155 3.591128 6 C s
199 2.921286 7 C dxy 72 2.639102 3 C s
101 2.343707 4 C s 301 2.237310 11 O px
97 2.224338 4 C s 157 2.112373 6 C py
Vector 224 Occ=0.000000D+00 E= 2.349298D+00
MO Center= -3.5D-01, 5.9D-01, 5.6D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.502968 1 O s 300 -9.173142 11 O s
97 5.681968 4 C s 140 5.338762 5 C dxx
127 5.225828 5 C px 155 5.192890 6 C s
184 -5.097918 7 C s 53 -4.978426 2 C dxx
68 -4.840320 3 C s 40 4.662560 2 C px
Vector 225 Occ=0.000000D+00 E= 2.396244D+00
MO Center= -5.6D-01, 5.1D-01, 1.3D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.774004 1 O s 101 -8.127696 4 C s
126 7.319750 5 C s 43 6.643137 2 C s
213 -5.556007 8 N s 72 -5.020755 3 C s
157 -4.858647 6 C py 53 -4.700631 2 C dxx
127 -4.407111 5 C px 140 -4.285668 5 C dxx
Vector 226 Occ=0.000000D+00 E= 2.429085D+00
MO Center= 1.5D+00, -1.6D+00, -5.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.820647 9 O s 217 5.691756 8 N s
213 -4.863171 8 N s 155 -4.522450 6 C s
243 -3.340962 9 O px 214 -3.173752 8 N px
271 2.924742 10 O s 10 -2.677007 1 O s
39 -2.586125 2 C s 245 2.508855 9 O pz
Vector 227 Occ=0.000000D+00 E= 2.433695D+00
MO Center= -5.6D-01, -4.1D-01, 2.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.120543 10 O s 68 5.060548 3 C s
83 5.007272 3 C dxy 112 5.015529 4 C dxy
331 4.868239 13 H s 341 -4.279511 14 H s
10 -4.072175 1 O s 85 -3.848511 3 C dyy
97 -3.611633 4 C s 54 3.458212 2 C dxy
Vector 228 Occ=0.000000D+00 E= 2.456232D+00
MO Center= -5.4D-02, 2.3D-01, 1.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.741899 3 C s 39 -8.555158 2 C s
83 7.279465 3 C dxy 68 7.071606 3 C s
130 -7.048095 5 C s 112 7.002650 4 C dxy
97 -6.788874 4 C s 126 6.180628 5 C s
199 -5.932799 7 C dxy 331 5.864222 13 H s
Vector 229 Occ=0.000000D+00 E= 2.468275D+00
MO Center= 6.0D-01, 6.7D-01, -4.7D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.148362 11 O s 97 -5.710302 4 C s
68 4.436498 3 C s 127 -4.039702 5 C px
141 3.948841 5 C dxy 101 3.851175 4 C s
43 -3.764868 2 C s 341 -3.697755 14 H s
114 3.531546 4 C dyy 331 3.416870 13 H s
Vector 230 Occ=0.000000D+00 E= 2.497216D+00
MO Center= 5.3D-01, -9.9D-01, -3.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.070682 4 C s 72 6.506956 3 C s
43 -6.359833 2 C s 271 4.823732 10 O s
130 -4.308354 5 C s 242 -3.936165 9 O s
45 -3.887514 2 C py 199 -3.520928 7 C dxy
132 -3.490789 5 C py 159 -3.274475 6 C s
Vector 231 Occ=0.000000D+00 E= 2.523805D+00
MO Center= -5.1D-01, 8.6D-01, 8.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.269996 3 C s 199 -1.603159 7 C dxy
130 -1.594406 5 C s 170 -1.427718 6 C dxy
351 1.380265 15 H s 39 -1.301300 2 C s
132 -1.250628 5 C py 101 1.220967 4 C s
184 0.976790 7 C s 201 -0.830345 7 C dyy
Vector 232 Occ=0.000000D+00 E= 2.592242D+00
MO Center= 1.1D+00, -1.8D+00, -2.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.328498 8 N s 300 -3.807950 11 O s
155 3.331580 6 C s 157 3.189743 6 C py
127 2.986251 5 C px 126 -2.939153 5 C s
184 -2.683458 7 C s 169 -2.597901 6 C dxx
228 2.565772 8 N dxy 242 2.527855 9 O s
Vector 233 Occ=0.000000D+00 E= 2.657275D+00
MO Center= -2.2D+00, 9.7D-01, 3.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.958828 3 C s 68 -3.428123 3 C s
130 -3.333005 5 C s 14 2.916973 1 O s
39 -2.931452 2 C s 101 2.268188 4 C s
199 2.273013 7 C dxy 126 -2.069447 5 C s
351 -2.041837 15 H s 159 -2.031567 6 C s
Vector 234 Occ=0.000000D+00 E= 2.682009D+00
MO Center= 1.1D+00, 9.2D-01, -1.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.498694 5 C s 185 -2.849137 7 C px
128 -2.670750 5 C py 156 -2.611528 6 C px
157 -2.527156 6 C py 97 2.301785 4 C s
304 -2.269023 11 O s 68 -2.168984 3 C s
141 2.115003 5 C dxy 131 2.093893 5 C px
Vector 235 Occ=0.000000D+00 E= 2.710508D+00
MO Center= -7.9D-01, 1.5D+00, 1.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.303665 3 C s 67 1.116284 3 C pz
184 1.105139 7 C s 97 -1.088571 4 C s
155 -1.006238 6 C s 63 -0.823159 3 C pz
39 -0.792470 2 C s 96 0.772656 4 C pz
38 -0.697113 2 C pz 351 0.669346 15 H s
Vector 236 Occ=0.000000D+00 E= 2.740594D+00
MO Center= -6.9D-01, 1.2D+00, 1.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.603336 5 C s 213 -1.398602 8 N s
157 -1.114945 6 C py 96 1.073724 4 C pz
185 -0.999302 7 C px 38 -0.862800 2 C pz
39 -0.837481 2 C s 67 -0.819369 3 C pz
156 -0.816617 6 C px 128 -0.782624 5 C py
Vector 237 Occ=0.000000D+00 E= 2.784169D+00
MO Center= 1.1D-01, 3.4D-01, -1.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.989760 8 N s 213 1.736755 8 N s
246 -1.589698 9 O s 72 1.527886 3 C s
125 1.379618 5 C pz 300 -1.175681 11 O s
130 -1.051156 5 C s 183 -1.029909 7 C pz
160 -0.999946 6 C px 121 -0.952228 5 C pz
Vector 238 Occ=0.000000D+00 E= 2.812396D+00
MO Center= -4.0D-01, 8.8D-01, 7.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.688237 3 C s 101 3.305251 4 C s
331 2.790634 13 H s 130 -2.729792 5 C s
341 2.662565 14 H s 132 -2.370202 5 C py
40 -2.125574 2 C px 300 -2.091945 11 O s
10 -1.782351 1 O s 68 1.769951 3 C s
Vector 239 Occ=0.000000D+00 E= 2.839602D+00
MO Center= -2.5D-01, 1.2D+00, 4.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.169940 5 C s 184 -3.207801 7 C s
40 3.163308 2 C px 341 -3.177331 14 H s
127 -3.042651 5 C px 331 -3.051777 13 H s
155 -2.794685 6 C s 39 2.700511 2 C s
128 -2.577431 5 C py 68 -2.281718 3 C s
Vector 240 Occ=0.000000D+00 E= 2.917118D+00
MO Center= -4.3D-01, 9.3D-01, 6.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.518592 4 C s 72 2.292343 3 C s
184 2.095739 7 C s 126 -1.862204 5 C s
43 -1.777663 2 C s 156 1.478324 6 C px
39 -1.342760 2 C s 130 -1.237484 5 C s
132 -1.230761 5 C py 45 -1.112518 2 C py
Vector 241 Occ=0.000000D+00 E= 2.935991D+00
MO Center= -7.8D-01, 1.6D-01, 1.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.214223 7 C s 186 5.571577 7 C py
155 -5.036717 6 C s 157 -4.552828 6 C py
97 4.527390 4 C s 351 4.459806 15 H s
68 -3.623394 3 C s 213 -3.464161 8 N s
331 -2.892225 13 H s 99 -2.778895 4 C py
Vector 242 Occ=0.000000D+00 E= 3.003756D+00
MO Center= -4.4D-01, 7.1D-01, 7.5D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.714503 8 N s 246 -2.255373 9 O s
213 2.235677 8 N s 275 -1.821605 10 O s
72 1.627871 3 C s 130 -1.407410 5 C s
39 1.137749 2 C s 184 -1.116527 7 C s
159 -1.095999 6 C s 300 -1.010321 11 O s
Vector 243 Occ=0.000000D+00 E= 3.014791D+00
MO Center= -4.1D-01, 8.4D-01, 6.5D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.909603 8 N s 125 0.853007 5 C pz
96 -0.778604 4 C pz 86 -0.771535 3 C dyz
101 -0.721925 4 C s 67 0.690518 3 C pz
183 0.680616 7 C pz 275 -0.667673 10 O s
202 0.651103 7 C dyz 46 -0.640693 2 C pz
Vector 244 Occ=0.000000D+00 E= 3.040729D+00
MO Center= -2.8D-01, 8.0D-01, 3.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.794311 5 C s 217 -1.542627 8 N s
72 1.495799 3 C s 213 -1.429114 8 N s
157 -1.224156 6 C py 101 1.154149 4 C s
127 -1.065465 5 C px 155 -1.068470 6 C s
246 1.033859 9 O s 130 -0.979291 5 C s
Vector 245 Occ=0.000000D+00 E= 3.088336D+00
MO Center= -1.1D+00, 7.4D-01, 1.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.880474 1 O s 300 5.892178 11 O s
126 4.454100 5 C s 157 -3.664152 6 C py
14 -3.543502 1 O s 43 3.486476 2 C s
101 -3.497395 4 C s 127 -3.005229 5 C px
213 -2.987433 8 N s 155 -2.703314 6 C s
Vector 246 Occ=0.000000D+00 E= 3.143583D+00
MO Center= 7.2D-01, -1.4D+00, -1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.574098 8 N s 242 6.964016 9 O s
246 -6.534876 9 O s 271 6.136426 10 O s
275 -5.489231 10 O s 161 3.444822 6 C py
155 2.817060 6 C s 160 -2.520334 6 C px
157 2.460165 6 C py 351 -2.237646 15 H s
Vector 247 Occ=0.000000D+00 E= 3.165171D+00
MO Center= -1.3D-01, 1.5D-01, 5.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 7.376747 9 O s 275 -6.555126 10 O s
242 -5.636195 9 O s 271 5.105942 10 O s
218 -3.623180 8 N px 220 3.276645 8 N pz
68 2.606686 3 C s 10 -2.148206 1 O s
184 2.136522 7 C s 219 -2.023512 8 N py
Vector 248 Occ=0.000000D+00 E= 3.165798D+00
MO Center= 5.0D-01, -3.9D-01, -6.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.822947 10 O s 246 -7.256058 9 O s
271 -6.651144 10 O s 242 5.846635 9 O s
97 4.284578 4 C s 300 -4.107798 11 O s
218 3.874665 8 N px 220 -3.665785 8 N pz
155 3.478975 6 C s 72 -2.965227 3 C s
Vector 249 Occ=0.000000D+00 E= 3.177020D+00
MO Center= 2.5D-01, 4.9D-01, 2.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.774172 7 C s 300 10.594903 11 O s
97 -10.318211 4 C s 68 9.613669 3 C s
155 -8.536588 6 C s 10 -6.089703 1 O s
127 -6.009342 5 C px 126 5.696184 5 C s
40 -4.331638 2 C px 275 4.107822 10 O s
Vector 250 Occ=0.000000D+00 E= 3.210365D+00
MO Center= -6.4D-02, 4.3D-01, -8.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 7.002756 9 O s 242 -5.375079 9 O s
10 5.089206 1 O s 275 -4.546432 10 O s
300 3.602132 11 O s 126 3.186358 5 C s
218 -3.128663 8 N px 220 2.649128 8 N pz
40 2.597399 2 C px 271 2.546896 10 O s
Vector 251 Occ=0.000000D+00 E= 3.216471D+00
MO Center= -7.5D-01, 7.0D-01, 1.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 3.047869 10 O s 246 -1.832549 9 O s
126 -1.730397 5 C s 101 -1.663208 4 C s
300 -1.623539 11 O s 271 -1.489728 10 O s
97 1.385913 4 C s 217 -1.372530 8 N s
155 1.345590 6 C s 218 1.314928 8 N px
Vector 252 Occ=0.000000D+00 E= 3.240304D+00
MO Center= -4.4D-01, 1.6D-01, 6.5D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.895822 3 C s 130 -5.503707 5 C s
102 4.717227 4 C px 73 3.819063 3 C px
132 -3.792533 5 C py 43 3.403117 2 C s
44 -2.765339 2 C px 103 -2.670128 4 C py
155 -2.507669 6 C s 184 2.310760 7 C s
Vector 253 Occ=0.000000D+00 E= 3.244115D+00
MO Center= -3.4D-01, 1.0D+00, 6.1D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.684171 7 C s 97 -1.457020 4 C s
300 1.183427 11 O s 101 -1.007554 4 C s
155 -0.993473 6 C s 49 0.935730 2 C dxz
136 0.904509 5 C dxz 43 0.827222 2 C s
109 0.812300 4 C dyz 127 -0.772172 5 C px
Vector 254 Occ=0.000000D+00 E= 3.256153D+00
MO Center= 3.6D-02, 9.5D-01, 2.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.746594 3 C s 300 4.329473 11 O s
101 3.924025 4 C s 43 -3.868755 2 C s
155 -3.412057 6 C s 72 -3.183903 3 C s
97 -3.108988 4 C s 103 3.110876 4 C py
40 -2.838903 2 C px 10 -2.651454 1 O s
Vector 255 Occ=0.000000D+00 E= 3.270900D+00
MO Center= -2.0D-01, 6.5D-01, 2.8D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.131743 6 C s 97 -2.186710 4 C s
242 2.010253 9 O s 184 1.841260 7 C s
68 -1.414358 3 C s 72 1.264942 3 C s
128 1.201321 5 C py 41 1.102007 2 C py
213 -1.021802 8 N s 246 -1.013571 9 O s
Vector 256 Occ=0.000000D+00 E= 3.291895D+00
MO Center= -4.0D-01, 6.3D-01, 8.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.956052 4 C s 184 -5.172017 7 C s
155 -4.859520 6 C s 217 4.530987 8 N s
101 -4.396969 4 C s 43 3.179214 2 C s
275 -3.061676 10 O s 68 3.017171 3 C s
72 -2.853190 3 C s 128 -2.553981 5 C py
Vector 257 Occ=0.000000D+00 E= 3.296413D+00
MO Center= -5.1D-01, 1.3D+00, 7.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.885529 1 O s 184 -5.269219 7 C s
40 4.368537 2 C px 39 4.145970 2 C s
300 2.632801 11 O s 127 -2.596482 5 C px
331 -2.506136 13 H s 126 2.425896 5 C s
246 -2.407971 9 O s 242 2.285139 9 O s
Vector 258 Occ=0.000000D+00 E= 3.311758D+00
MO Center= -7.1D-01, 4.8D-01, 1.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.533335 3 C s 97 -4.757403 4 C s
101 4.396342 4 C s 155 4.248013 6 C s
126 3.994633 5 C s 99 3.701296 4 C py
184 -3.616740 7 C s 130 -3.341739 5 C s
132 -3.350325 5 C py 300 2.597194 11 O s
Vector 259 Occ=0.000000D+00 E= 3.332115D+00
MO Center= -4.2D-01, 7.7D-01, 6.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.478377 3 C s 271 2.066681 10 O s
157 -2.009626 6 C py 130 -1.910539 5 C s
127 -1.862993 5 C px 214 1.698414 8 N px
39 1.643436 2 C s 40 1.643559 2 C px
126 1.637278 5 C s 216 -1.618864 8 N pz
Vector 260 Occ=0.000000D+00 E= 3.355628D+00
MO Center= -1.0D+00, 1.1D+00, 1.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -5.305427 7 C s 39 5.264873 2 C s
126 -4.615945 5 C s 10 4.430612 1 O s
186 -3.847557 7 C py 155 3.657241 6 C s
72 -3.466214 3 C s 351 -3.247769 15 H s
157 2.987204 6 C py 40 2.678603 2 C px
Vector 261 Occ=0.000000D+00 E= 3.379738D+00
MO Center= -1.7D-01, 7.2D-01, 4.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.649884 3 C s 101 8.136571 4 C s
130 -5.980652 5 C s 43 -5.288273 2 C s
132 -4.883936 5 C py 159 -4.327041 6 C s
45 -3.972991 2 C py 188 -3.250449 7 C s
189 3.217766 7 C px 160 -3.168746 6 C px
Vector 262 Occ=0.000000D+00 E= 3.395240D+00
MO Center= 1.3D-01, 2.5D-01, -1.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.823574 5 C s 72 -4.836256 3 C s
39 -4.729706 2 C s 68 3.855618 3 C s
97 -3.657627 4 C s 130 3.653653 5 C s
217 -3.659122 8 N s 132 3.381705 5 C py
186 3.116099 7 C py 159 2.813715 6 C s
Vector 263 Occ=0.000000D+00 E= 3.427120D+00
MO Center= -6.8D-01, 6.5D-01, 8.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.647870 2 C s 127 6.184051 5 C px
155 5.702466 6 C s 68 -5.395139 3 C s
184 -4.880117 7 C s 97 4.585822 4 C s
157 4.342719 6 C py 300 -3.854360 11 O s
126 -3.670065 5 C s 156 -3.052049 6 C px
Vector 264 Occ=0.000000D+00 E= 3.451906D+00
MO Center= -1.4D-01, 1.1D+00, 4.4D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -1.668305 4 C s 68 1.647015 3 C s
39 -1.430555 2 C s 126 1.079500 5 C s
184 0.969156 7 C s 115 0.956827 4 C dyz
100 -0.832957 4 C pz 144 0.833404 5 C dyz
84 0.821540 3 C dxz 40 -0.805405 2 C px
Vector 265 Occ=0.000000D+00 E= 3.470123D+00
MO Center= -6.7D-01, 6.1D-01, 1.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.406611 2 C s 184 -3.348594 7 C s
68 -3.188440 3 C s 155 3.008519 6 C s
97 2.833985 4 C s 271 2.735345 10 O s
126 -2.585490 5 C s 217 2.418058 8 N s
127 2.343623 5 C px 99 -1.746119 4 C py
Vector 266 Occ=0.000000D+00 E= 3.475403D+00
MO Center= -2.8D-01, 6.8D-01, 4.7D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.330245 2 C s 97 -2.248538 4 C s
101 2.199333 4 C s 126 2.143513 5 C s
10 -2.063185 1 O s 184 -1.918289 7 C s
72 1.632702 3 C s 43 -1.577000 2 C s
170 -1.442312 6 C dxy 300 -1.415939 11 O s
Vector 267 Occ=0.000000D+00 E= 3.484144D+00
MO Center= -2.0D-01, 6.5D-01, 2.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -13.781556 3 C s 39 12.732695 2 C s
97 12.219411 4 C s 126 -11.467823 5 C s
155 10.220314 6 C s 184 -9.111410 7 C s
40 5.759460 2 C px 70 5.709071 3 C py
99 -4.865643 4 C py 186 -4.765942 7 C py
Vector 268 Occ=0.000000D+00 E= 3.493635D+00
MO Center= -5.6D-01, 6.3D-01, 8.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.066969 2 C s 68 -4.419205 3 C s
184 -4.428241 7 C s 97 3.622866 4 C s
155 3.238411 6 C s 126 -2.870542 5 C s
40 2.260374 2 C px 70 2.010212 3 C py
186 -1.765094 7 C py 99 -1.516327 4 C py
Vector 269 Occ=0.000000D+00 E= 3.501113D+00
MO Center= -4.9D-01, 6.6D-01, 7.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.679082 2 C s 68 -13.317162 3 C s
126 -11.837567 5 C s 97 11.136784 4 C s
184 -10.814065 7 C s 155 10.573284 6 C s
186 -5.600730 7 C py 40 5.340435 2 C px
70 5.307680 3 C py 127 4.746127 5 C px
Vector 270 Occ=0.000000D+00 E= 3.564560D+00
MO Center= -2.2D-01, 7.8D-01, 3.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.804990 2 C s 68 -5.040604 3 C s
184 -2.992439 7 C s 40 2.865978 2 C px
70 2.873900 3 C py 72 2.573851 3 C s
128 2.336010 5 C py 93 -2.140033 4 C s
141 -2.113192 5 C dxy 102 1.865456 4 C px
Vector 271 Occ=0.000000D+00 E= 3.599182D+00
MO Center= -3.2D-01, 6.2D-01, 6.4D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.231393 5 C s 97 -4.698156 4 C s
155 -4.104106 6 C s 68 2.467380 3 C s
157 -2.281373 6 C py 186 2.033553 7 C py
127 -1.982231 5 C px 198 -1.821968 7 C dxx
184 1.798832 7 C s 142 -1.776903 5 C dxz
Vector 272 Occ=0.000000D+00 E= 3.614953D+00
MO Center= -4.1D-01, 1.0D+00, 7.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.850915 5 C s 155 -4.865996 6 C s
184 4.621491 7 C s 97 -3.831921 4 C s
39 -3.492168 2 C s 68 3.042118 3 C s
127 -2.423375 5 C px 331 2.410108 13 H s
341 -2.349426 14 H s 99 2.306457 4 C py
Vector 273 Occ=0.000000D+00 E= 3.630516D+00
MO Center= -4.1D-01, 6.7D-01, 8.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.891731 6 C s 156 -3.309276 6 C px
184 -3.299214 7 C s 185 -3.241492 7 C px
126 -3.160741 5 C s 114 -2.983874 4 C dyy
331 -2.957592 13 H s 85 2.839310 3 C dyy
341 2.589952 14 H s 97 2.153460 4 C s
Vector 274 Occ=0.000000D+00 E= 3.640690D+00
MO Center= -3.5D-01, 1.3D+00, 5.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.746091 6 C s 184 -6.501436 7 C s
126 -6.428039 5 C s 97 6.122057 4 C s
99 -4.735879 4 C py 39 4.541785 2 C s
68 -4.392457 3 C s 40 4.294591 2 C px
127 4.243768 5 C px 70 3.982138 3 C py
Vector 275 Occ=0.000000D+00 E= 3.683823D+00
MO Center= -6.9D-01, 5.9D-01, 1.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.235232 5 C s 157 -5.220847 6 C py
127 -4.477733 5 C px 97 -3.690323 4 C s
155 -3.193547 6 C s 54 -2.948577 2 C dxy
300 2.844721 11 O s 217 -2.803622 8 N s
141 2.358151 5 C dxy 180 -2.221579 7 C s
Vector 276 Occ=0.000000D+00 E= 3.697924D+00
MO Center= -1.2D+00, 1.4D+00, 1.9D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.244831 6 C s 126 -1.858225 5 C s
127 1.670574 5 C px 97 1.287459 4 C s
54 1.157147 2 C dxy 300 -1.122747 11 O s
184 -0.952351 7 C s 326 0.920825 12 H pz
161 0.878489 6 C py 157 0.864099 6 C py
Vector 277 Occ=0.000000D+00 E= 3.742946D+00
MO Center= 4.2D-01, 1.2D+00, 1.0D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.055052 6 C s 184 -1.687040 7 C s
39 1.621845 2 C s 126 -1.443421 5 C s
68 -1.412872 3 C s 144 1.309322 5 C dyz
57 -1.289225 2 C dyz 97 1.226958 4 C s
173 1.015737 6 C dyz 127 0.976237 5 C px
Vector 278 Occ=0.000000D+00 E= 3.752017D+00
MO Center= 1.9D-01, -1.3D-01, -3.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -3.131231 3 C s 54 2.989404 2 C dxy
102 -2.967946 4 C px 132 2.306254 5 C py
69 2.220974 3 C px 130 2.178435 5 C s
41 1.975467 2 C py 43 -1.888622 2 C s
111 -1.880808 4 C dxx 141 1.788006 5 C dxy
Vector 279 Occ=0.000000D+00 E= 3.828612D+00
MO Center= -2.3D-01, 4.6D-01, 2.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 18.019269 6 C s 126 -17.739524 5 C s
39 17.293086 2 C s 184 -16.914304 7 C s
97 14.913882 4 C s 68 -14.688966 3 C s
40 6.426173 2 C px 127 6.038698 5 C px
70 5.695459 3 C py 99 -5.704674 4 C py
Vector 280 Occ=0.000000D+00 E= 3.840219D+00
MO Center= -3.6D-01, 2.6D+00, 7.5D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.864814 6 C s 126 -1.847900 5 C s
39 1.715576 2 C s 184 -1.540774 7 C s
68 -1.493578 3 C s 97 1.281754 4 C s
275 -0.850659 10 O s 346 0.815238 14 H pz
336 0.778471 13 H pz 349 -0.679514 14 H pz
Vector 281 Occ=0.000000D+00 E= 3.855987D+00
MO Center= 7.0D-02, 3.8D-01, 5.1D-04, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -10.162695 6 C s 126 10.078260 5 C s
39 -8.787759 2 C s 68 8.144278 3 C s
184 7.874293 7 C s 97 -7.549802 4 C s
127 -5.377623 5 C px 72 4.731995 3 C s
112 -4.715252 4 C dxy 157 -4.690820 6 C py
Vector 282 Occ=0.000000D+00 E= 3.886549D+00
MO Center= -7.7D-01, 2.0D+00, 1.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.004504 2 C s 101 -0.973105 4 C s
336 0.792766 13 H pz 86 0.769051 3 C dyz
339 -0.740373 13 H pz 346 -0.647112 14 H pz
112 -0.631972 4 C dxy 349 0.616996 14 H pz
73 0.590415 3 C px 80 -0.581318 3 C dyz
Vector 283 Occ=0.000000D+00 E= 3.899943D+00
MO Center= -3.4D-01, 2.4D-01, 7.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -3.121983 5 C s 101 2.897369 4 C s
83 2.573406 3 C dxy 72 2.392773 3 C s
112 2.338043 4 C dxy 43 -2.229851 2 C s
155 2.187604 6 C s 39 2.122941 2 C s
199 -1.915716 7 C dxy 300 -1.736506 11 O s
Vector 284 Occ=0.000000D+00 E= 3.908263D+00
MO Center= 6.5D-02, 7.7D-01, 4.0D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.014037 4 C s 43 -3.253475 2 C s
72 2.798573 3 C s 83 2.528650 3 C dxy
199 -2.052688 7 C dxy 112 1.892937 4 C dxy
126 -1.900296 5 C s 45 -1.853599 2 C py
300 -1.670042 11 O s 130 -1.576681 5 C s
Vector 285 Occ=0.000000D+00 E= 3.916194D+00
MO Center= -1.8D+00, 1.2D+00, 2.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.316419 3 C s 101 5.721040 4 C s
130 -5.080555 5 C s 132 -3.652056 5 C py
43 -3.490621 2 C s 184 3.503270 7 C s
159 -3.417190 6 C s 39 -2.524358 2 C s
10 -2.506756 1 O s 68 -2.395016 3 C s
Vector 286 Occ=0.000000D+00 E= 3.961744D+00
MO Center= -9.9D-01, 9.1D-01, 1.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.943134 3 C s 184 5.179484 7 C s
39 -4.812716 2 C s 97 -4.409698 4 C s
155 -4.350218 6 C s 64 -4.201888 3 C s
331 3.565328 13 H s 82 -2.825693 3 C dxx
70 -2.762454 3 C py 85 -2.765564 3 C dyy
Vector 287 Occ=0.000000D+00 E= 3.975798D+00
MO Center= -4.4D-01, 9.3D-01, 7.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.138604 7 C s 97 -4.288651 4 C s
341 -3.429249 14 H s 180 -3.268361 7 C s
351 3.009163 15 H s 93 2.765605 4 C s
112 2.741980 4 C dxy 155 -2.668977 6 C s
114 2.603414 4 C dyy 201 -2.587052 7 C dyy
Vector 288 Occ=0.000000D+00 E= 4.012229D+00
MO Center= -2.7D-01, 8.9D-01, 6.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.972479 5 C s 155 -6.715918 6 C s
83 3.362645 3 C dxy 97 -3.373984 4 C s
72 3.258946 3 C s 68 2.861897 3 C s
331 2.802722 13 H s 157 -2.624838 6 C py
127 -2.271233 5 C px 53 2.204457 2 C dxx
Vector 289 Occ=0.000000D+00 E= 4.036783D+00
MO Center= -2.2D-01, 6.6D-01, 4.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.275517 4 C s 68 -5.918005 3 C s
126 -4.921637 5 C s 43 4.730437 2 C s
351 3.980755 15 H s 341 3.868136 14 H s
101 -3.658226 4 C s 114 -3.547348 4 C dyy
112 -3.454955 4 C dxy 331 -3.426554 13 H s
Vector 290 Occ=0.000000D+00 E= 4.071160D+00
MO Center= -1.2D+00, 6.4D-01, 1.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.604717 2 C s 101 -4.539337 4 C s
73 3.348588 3 C px 155 3.150184 6 C s
39 -2.554860 2 C s 45 2.183785 2 C py
102 2.086487 4 C px 130 -1.726347 5 C s
170 -1.679674 6 C dxy 184 1.609813 7 C s
Vector 291 Occ=0.000000D+00 E= 4.118747D+00
MO Center= -3.1D-01, 1.2D+00, 6.6D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -8.645357 3 C s 39 8.218764 2 C s
184 -3.635020 7 C s 35 -3.050864 2 C s
72 2.847097 3 C s 40 2.789856 2 C px
97 2.288509 4 C s 83 2.240775 3 C dxy
56 -2.101122 2 C dyy 70 2.064974 3 C py
Vector 292 Occ=0.000000D+00 E= 4.143956D+00
MO Center= 4.4D-01, 8.3D-01, -2.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.962852 3 C s 130 -4.147326 5 C s
102 3.698057 4 C px 43 2.760805 2 C s
132 -2.686034 5 C py 73 2.570199 3 C px
68 2.547284 3 C s 70 -2.407976 3 C py
180 2.384456 7 C s 151 -2.269237 6 C s
Vector 293 Occ=0.000000D+00 E= 4.148660D+00
MO Center= 5.1D-01, 1.1D+00, -3.1D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.069656 3 C s 97 -8.075975 4 C s
101 -6.131856 4 C s 43 5.964376 2 C s
39 -5.315086 2 C s 184 4.391506 7 C s
64 -4.232183 3 C s 126 3.922498 5 C s
73 3.742325 3 C px 102 3.745316 4 C px
Vector 294 Occ=0.000000D+00 E= 4.190251D+00
MO Center= -2.7D-01, 5.5D-01, 6.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.621803 4 C s 43 6.210346 2 C s
101 -5.908346 4 C s 112 5.031362 4 C dxy
126 -4.539659 5 C s 155 -3.948708 6 C s
341 -3.828623 14 H s 184 3.766969 7 C s
73 3.670215 3 C px 83 3.573061 3 C dxy
Vector 295 Occ=0.000000D+00 E= 4.209455D+00
MO Center= -9.2D-01, 2.0D+00, 1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 6.191001 4 C px 155 -6.167533 6 C s
69 5.604888 3 C px 97 -5.163568 4 C s
128 -4.714995 5 C py 68 4.332529 3 C s
10 -3.339347 1 O s 101 2.980954 4 C s
126 2.941737 5 C s 93 2.643286 4 C s
Vector 296 Occ=0.000000D+00 E= 4.227298D+00
MO Center= -6.7D-01, 1.3D+00, 9.8D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.653635 7 C s 41 5.121259 2 C py
69 4.098613 3 C px 98 3.706826 4 C px
300 3.013088 11 O s 39 -2.810477 2 C s
127 -2.765029 5 C px 186 2.454773 7 C py
155 -2.304833 6 C s 185 -2.116321 7 C px
Vector 297 Occ=0.000000D+00 E= 4.297686D+00
MO Center= 1.2D-02, -2.2D-01, 3.9D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.443067 2 C dyy 127 3.385821 5 C px
97 2.877380 4 C s 156 -2.629484 6 C px
199 2.582495 7 C dxy 126 -2.254900 5 C s
35 2.103157 2 C s 39 -2.109308 2 C s
72 -2.033372 3 C s 155 2.035133 6 C s
Vector 298 Occ=0.000000D+00 E= 4.382467D+00
MO Center= -5.5D-01, -6.0D-01, 8.0D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 7.915313 6 C px 185 7.638684 7 C px
128 6.843104 5 C py 41 -6.565188 2 C py
72 5.234362 3 C s 130 -4.253887 5 C s
69 -4.088591 3 C px 155 -3.992297 6 C s
98 -3.763857 4 C px 43 3.534820 2 C s
Vector 299 Occ=0.000000D+00 E= 4.487207D+00
MO Center= -1.9D-01, 5.9D-01, 3.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 -6.782468 5 C dyy 170 6.680932 6 C dxy
56 6.570422 2 C dyy 199 5.892561 7 C dxy
126 5.772037 5 C s 93 5.709333 4 C s
64 -5.680257 3 C s 169 5.611413 6 C dxx
111 5.358777 4 C dxx 39 -5.321945 2 C s
Vector 300 Occ=0.000000D+00 E= 4.543213D+00
MO Center= -4.0D-01, 4.5D-01, 6.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.209275 7 C s 199 4.476365 7 C dxy
331 4.458473 13 H s 351 -4.365844 15 H s
39 -3.520584 2 C s 126 3.509569 5 C s
170 3.147591 6 C dxy 97 -3.029305 4 C s
85 -2.800297 3 C dyy 83 2.758440 3 C dxy
Vector 301 Occ=0.000000D+00 E= 4.621756D+00
MO Center= 4.7D-01, -4.0D-01, -7.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.215634 4 C dxy 97 3.097206 4 C s
213 2.839222 8 N s 341 -2.361236 14 H s
169 -2.049937 6 C dxx 180 2.048453 7 C s
143 1.938019 5 C dyy 184 -1.931370 7 C s
198 1.808328 7 C dxx 172 -1.644201 6 C dyy
Vector 302 Occ=0.000000D+00 E= 4.694869D+00
MO Center= -5.8D-02, 3.9D-01, 5.2D-04, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.235707 4 C s 184 -3.362783 7 C s
68 -3.246110 3 C s 127 3.247339 5 C px
341 -3.143495 14 H s 112 2.853178 4 C dxy
331 2.748778 13 H s 155 2.687900 6 C s
114 2.597534 4 C dyy 40 2.573067 2 C px
Vector 303 Occ=0.000000D+00 E= 4.758122D+00
MO Center= 2.4D-01, -5.0D-01, -3.8D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.199310 5 C s 184 4.025027 7 C s
213 -4.009289 8 N s 157 -3.065392 6 C py
97 -2.682717 4 C s 39 -2.393924 2 C s
68 2.167348 3 C s 186 1.989316 7 C py
127 -1.978886 5 C px 43 1.819730 2 C s
Vector 304 Occ=0.000000D+00 E= 4.794207D+00
MO Center= 8.9D-01, -1.7D+00, -1.5D-01, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.558439 7 C s 156 3.425335 6 C px
126 -2.543245 5 C s 128 2.135566 5 C py
39 -2.018454 2 C s 185 2.016318 7 C px
225 1.547218 8 N dyz 231 -1.498883 8 N dyz
40 -1.456805 2 C px 68 1.350661 3 C s
Vector 305 Occ=0.000000D+00 E= 4.823349D+00
MO Center= 9.7D-02, -4.4D-02, -2.0D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 2.989866 7 C dxy 43 2.928534 2 C s
170 2.726434 6 C dxy 102 2.567896 4 C px
72 2.372667 3 C s 351 -1.959443 15 H s
39 1.793371 2 C s 132 -1.789839 5 C py
41 -1.715766 2 C py 157 1.716783 6 C py
Vector 306 Occ=0.000000D+00 E= 4.879659D+00
MO Center= 4.1D-01, -4.5D-01, -6.6D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.274834 3 C s 126 1.181239 5 C s
155 -0.983792 6 C s 130 -0.968126 5 C s
102 0.920529 4 C px 299 0.883282 11 O pz
68 0.837960 3 C s 133 -0.795826 5 C pz
9 0.779274 1 O pz 295 -0.708685 11 O pz
Vector 307 Occ=0.000000D+00 E= 4.911575D+00
MO Center= -2.0D+00, 2.5D-01, 2.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.367720 1 O pz 275 1.342827 10 O s
72 -1.267024 3 C s 246 -1.259211 9 O s
5 -1.085954 1 O pz 218 1.059188 8 N px
46 -1.011859 2 C pz 13 -0.994270 1 O pz
132 0.869582 5 C py 102 -0.835270 4 C px
Vector 308 Occ=0.000000D+00 E= 4.925702D+00
MO Center= 1.2D+00, -1.5D+00, -3.5D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 -1.521101 8 N px 275 -1.472457 10 O s
43 1.406537 2 C s 101 -1.351923 4 C s
102 1.041865 4 C px 126 1.031768 5 C s
246 1.008865 9 O s 132 -0.986546 5 C py
219 -0.963161 8 N py 157 -0.925520 6 C py
Vector 309 Occ=0.000000D+00 E= 4.928946D+00
MO Center= 1.0D+00, -1.9D+00, -5.8D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.819882 3 C s 217 3.463189 8 N s
130 -3.317337 5 C s 246 -2.324539 9 O s
160 -2.292963 6 C px 161 2.227796 6 C py
132 -2.190463 5 C py 159 -2.078144 6 C s
102 1.938257 4 C px 73 1.901488 3 C px
Vector 310 Occ=0.000000D+00 E= 4.950038D+00
MO Center= 1.6D+00, -1.1D+00, -4.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.970621 3 C s 130 -3.246905 5 C s
101 3.190824 4 C s 132 -2.457357 5 C py
159 -2.418248 6 C s 217 2.168144 8 N s
275 -2.035518 10 O s 43 -1.924237 2 C s
45 -1.709436 2 C py 188 -1.702356 7 C s
Vector 311 Occ=0.000000D+00 E= 4.981240D+00
MO Center= -9.4D-01, -1.9D-01, 1.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.139985 2 C s 101 -1.800187 4 C s
54 1.778696 2 C dxy 64 -1.500808 3 C s
190 -1.465632 7 C py 182 1.406239 7 C py
73 1.325898 3 C px 85 -1.328539 3 C dyy
37 1.285861 2 C py 112 1.249302 4 C dxy
Vector 312 Occ=0.000000D+00 E= 5.011342D+00
MO Center= 7.6D-01, -1.0D+00, -1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -3.511453 8 N s 170 3.438222 6 C dxy
213 2.458985 8 N s 157 2.182054 6 C py
199 2.099402 7 C dxy 72 1.984146 3 C s
246 1.992085 9 O s 83 -1.953386 3 C dxy
43 1.868786 2 C s 351 -1.753773 15 H s
Vector 313 Occ=0.000000D+00 E= 5.020297D+00
MO Center= -2.2D-01, 1.3D+00, 4.8D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.718381 3 C dxy 112 2.669614 4 C dxy
72 2.420272 3 C s 184 -2.116610 7 C s
130 -1.959770 5 C s 102 1.905940 4 C px
341 -1.841590 14 H s 331 1.803319 13 H s
132 -1.748837 5 C py 85 -1.733809 3 C dyy
Vector 314 Occ=0.000000D+00 E= 5.145747D+00
MO Center= 1.5D-01, 4.3D-01, -3.5D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -3.650626 8 N s 170 3.621396 6 C dxy
141 -3.135189 5 C dxy 124 3.105651 5 C py
184 2.941787 7 C s 126 2.883531 5 C s
155 -2.826669 6 C s 199 2.560463 7 C dxy
156 2.346644 6 C px 128 2.201864 5 C py
Vector 315 Occ=0.000000D+00 E= 5.168892D+00
MO Center= 1.2D-01, -7.4D-01, -2.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.327621 8 N s 126 -3.887569 5 C s
217 -3.443281 8 N s 169 -3.281965 6 C dxx
184 -3.225512 7 C s 155 3.010900 6 C s
151 -2.857947 6 C s 157 2.660742 6 C py
97 2.400824 4 C s 170 -2.285342 6 C dxy
Vector 316 Occ=0.000000D+00 E= 5.342982D+00
MO Center= 1.1D+00, -1.8D+00, -2.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.721904 5 C s 213 -3.410206 8 N s
157 -3.384151 6 C py 228 3.227909 8 N dxy
155 -2.741804 6 C s 184 2.626713 7 C s
215 -2.636301 8 N py 151 1.946196 6 C s
156 1.905877 6 C px 172 1.835413 6 C dyy
Vector 317 Occ=0.000000D+00 E= 5.369397D+00
MO Center= 7.7D-01, -1.8D+00, -4.6D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.939600 7 C s 170 -2.435506 6 C dxy
169 2.317552 6 C dxx 127 -1.902438 5 C px
180 -1.884264 7 C s 230 -1.853281 8 N dyy
155 -1.772731 6 C s 227 1.724098 8 N dxx
101 1.714972 4 C s 97 -1.703900 4 C s
Vector 318 Occ=0.000000D+00 E= 5.588322D+00
MO Center= -2.0D+00, 8.5D-01, 2.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.441582 7 C s 40 -2.107479 2 C px
53 -1.922293 2 C dxx 83 -1.536466 3 C dxy
199 1.520228 7 C dxy 8 1.500263 1 O py
331 -1.252366 13 H s 39 -1.229882 2 C s
127 1.140096 5 C px 68 1.125431 3 C s
Vector 319 Occ=0.000000D+00 E= 5.661831D+00
MO Center= 1.1D+00, 8.3D-01, -1.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.919131 6 C s 184 -5.883102 7 C s
126 -4.307001 5 C s 157 3.800656 6 C py
127 3.716778 5 C px 97 3.503595 4 C s
39 3.144714 2 C s 186 -3.067296 7 C py
68 -2.979076 3 C s 170 -2.703082 6 C dxy
Vector 320 Occ=0.000000D+00 E= 6.013862D+00
MO Center= -8.0D-01, 7.3D-01, 1.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.273717 3 C s 101 3.629215 4 C s
130 -2.892537 5 C s 43 -2.630744 2 C s
155 -2.275154 6 C s 132 -2.081788 5 C py
127 -1.925421 5 C px 45 -1.911348 2 C py
97 -1.878259 4 C s 213 -1.815436 8 N s
Vector 321 Occ=0.000000D+00 E= 6.078878D+00
MO Center= -1.5D-01, 4.5D-01, 2.2D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.035546 3 C s 112 -2.957609 4 C dxy
83 -2.931798 3 C dxy 97 -2.886992 4 C s
199 2.540815 7 C dxy 56 2.373899 2 C dyy
184 2.332632 7 C s 143 -2.194169 5 C dyy
170 2.167089 6 C dxy 155 -1.794795 6 C s
Vector 322 Occ=0.000000D+00 E= 6.094229D+00
MO Center= 1.1D+00, -1.5D+00, -1.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.982373 4 C s 184 -2.784844 7 C s
155 2.572964 6 C s 170 -2.567222 6 C dxy
126 -2.426895 5 C s 143 2.420542 5 C dyy
68 -2.281298 3 C s 39 2.141232 2 C s
213 -1.956539 8 N s 112 1.925341 4 C dxy
Vector 323 Occ=0.000000D+00 E= 6.268170D+00
MO Center= 1.1D+00, -2.1D+00, -2.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 1.715303 8 N px 212 -1.567730 8 N pz
258 1.334536 9 O dxz 246 -1.321341 9 O s
275 1.295594 10 O s 239 1.265927 9 O px
269 1.015164 10 O py 231 0.999970 8 N dyz
289 -0.987203 10 O dyz 228 -0.967433 8 N dxy
Vector 324 Occ=0.000000D+00 E= 6.625609D+00
MO Center= 1.0D+00, -2.3D+00, -6.8D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -1.344367 7 C s 157 1.255750 6 C py
39 1.245396 2 C s 126 -1.223013 5 C s
213 1.137564 8 N s 186 -0.830085 7 C py
254 0.786565 9 O dyz 97 0.762195 4 C s
127 0.761132 5 C px 251 0.755250 9 O dxy
Vector 325 Occ=0.000000D+00 E= 6.664751D+00
MO Center= 1.3D+00, -2.1D+00, -3.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.574477 3 C s 130 -1.310026 5 C s
254 -1.167865 9 O dyz 156 1.144085 6 C px
126 -0.988765 5 C s 102 0.881629 4 C px
251 -0.881690 9 O dxy 132 -0.870460 5 C py
184 0.872703 7 C s 73 0.786102 3 C px
Vector 326 Occ=0.000000D+00 E= 6.703499D+00
MO Center= 1.3D+00, -2.1D+00, -3.7D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.802492 8 N s 213 1.247158 8 N s
157 1.181652 6 C py 72 -1.131289 3 C s
156 -1.022368 6 C px 184 -0.896952 7 C s
253 -0.751990 9 O dyy 161 0.745445 6 C py
215 0.735273 8 N py 281 0.734649 10 O dxz
Vector 327 Occ=0.000000D+00 E= 6.710611D+00
MO Center= 1.0D+00, -2.3D+00, -5.9D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.134454 7 C s 39 -1.667252 2 C s
72 -1.140521 3 C s 280 1.074437 10 O dxy
214 -1.059330 8 N px 242 0.995319 9 O s
186 0.947441 7 C py 216 0.938991 8 N pz
126 -0.907090 5 C s 271 -0.893809 10 O s
Vector 328 Occ=0.000000D+00 E= 6.735512D+00
MO Center= -1.3D+00, 6.7D-01, 2.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.592563 1 O dyz 312 1.110457 11 O dyz
28 -0.965326 1 O dyz 318 -0.673605 11 O dyz
72 0.433655 3 C s 57 0.354497 2 C dyz
102 0.336380 4 C px 130 -0.335340 5 C s
217 0.312503 8 N s 132 -0.301429 5 C py
Vector 329 Occ=0.000000D+00 E= 6.756312D+00
MO Center= 4.8D-01, 7.1D-01, -4.5D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
312 1.575314 11 O dyz 22 -1.141273 1 O dyz
318 -0.980541 11 O dyz 72 0.775396 3 C s
28 0.708246 1 O dyz 130 -0.577581 5 C s
144 0.492447 5 C dyz 132 -0.476410 5 C py
102 0.464163 4 C px 57 -0.390017 2 C dyz
Vector 330 Occ=0.000000D+00 E= 6.800407D+00
MO Center= -2.0D+00, 7.2D-01, 2.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.711413 1 O dxz 26 -1.132179 1 O dxz
310 -0.897392 11 O dxz 55 -0.625862 2 C dxz
316 0.592220 11 O dxz 142 0.326777 5 C dxz
184 0.296709 7 C s 13 -0.271449 1 O pz
155 -0.231720 6 C s 18 0.226861 1 O dxx
Vector 331 Occ=0.000000D+00 E= 6.818188D+00
MO Center= 1.2D+00, -1.8D+00, -1.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.917326 2 C s 170 -0.847364 6 C dxy
283 -0.821258 10 O dyz 280 -0.787494 10 O dxy
184 -0.735741 7 C s 213 0.714547 8 N s
310 0.706862 11 O dxz 289 0.618886 10 O dyz
250 -0.600463 9 O dxx 199 -0.566002 7 C dxy
Vector 332 Occ=0.000000D+00 E= 6.823123D+00
MO Center= 1.2D+00, 2.5D-01, -1.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 1.575397 11 O dxz 316 -1.075095 11 O dxz
20 0.831984 1 O dxz 142 -0.744503 5 C dxz
26 -0.570546 1 O dxz 170 0.559699 6 C dxy
155 0.396377 6 C s 199 0.396748 7 C dxy
55 -0.374018 2 C dxz 72 0.371658 3 C s
Vector 333 Occ=0.000000D+00 E= 6.861583D+00
MO Center= 1.1D+00, -2.2D+00, -1.7D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.255882 5 C s 156 -2.153566 6 C px
184 -1.852809 7 C s 128 -1.427769 5 C py
157 -1.424774 6 C py 72 1.118681 3 C s
185 -1.076308 7 C px 101 0.902572 4 C s
214 0.879402 8 N px 280 0.759675 10 O dxy
Vector 334 Occ=0.000000D+00 E= 6.907673D+00
MO Center= 1.2D+00, -2.2D+00, -2.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.948538 7 C s 156 1.597920 6 C px
126 -1.014408 5 C s 128 0.920931 5 C py
251 -0.912362 9 O dxy 185 0.872467 7 C px
281 -0.863344 10 O dxz 101 -0.742810 4 C s
254 0.723542 9 O dyz 157 0.715495 6 C py
Vector 335 Occ=0.000000D+00 E= 7.045480D+00
MO Center= 1.2D+00, -2.2D+00, -2.0D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.303011 8 N s 157 1.804393 6 C py
215 1.758401 8 N py 184 -1.140544 7 C s
251 -1.081975 9 O dxy 126 -1.034609 5 C s
257 1.009880 9 O dxy 156 -0.941186 6 C px
186 -0.926860 7 C py 39 0.870566 2 C s
Vector 336 Occ=0.000000D+00 E= 7.103891D+00
MO Center= -1.5D+00, 6.9D-01, 2.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.054982 1 O s 101 -2.612690 4 C s
72 -2.464101 3 C s 300 2.132998 11 O s
54 1.879319 2 C dxy 43 1.799617 2 C s
12 1.653399 1 O py 184 -1.641958 7 C s
130 1.455240 5 C s 141 -1.361890 5 C dxy
Vector 337 Occ=0.000000D+00 E= 7.158471D+00
MO Center= 6.6D-01, 6.8D-01, -7.5D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.221351 11 O s 155 -3.424445 6 C s
72 -2.893389 3 C s 184 2.781206 7 C s
10 -2.443556 1 O s 141 -2.179959 5 C dxy
302 1.952243 11 O py 130 1.920216 5 C s
132 1.918307 5 C py 98 1.790989 4 C px
Vector 338 Occ=0.000000D+00 E= 7.238675D+00
MO Center= -6.4D-01, -4.0D-01, -6.0D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.812230 1 O s 242 3.001281 9 O s
72 -2.491406 3 C s 40 2.003047 2 C px
68 -1.882742 3 C s 130 1.746124 5 C s
35 -1.716562 2 C s 101 -1.667198 4 C s
271 -1.640478 10 O s 53 -1.526213 2 C dxx
Vector 339 Occ=0.000000D+00 E= 7.240401D+00
MO Center= 4.0D-01, -1.2D+00, 1.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.790649 11 O s 271 3.581694 10 O s
10 3.125854 1 O s 72 -2.382074 3 C s
242 -2.236160 9 O s 127 -2.211608 5 C px
126 2.025333 5 C s 155 -1.873618 6 C s
214 1.861362 8 N px 213 -1.758403 8 N s
Vector 340 Occ=0.000000D+00 E= 7.254485D+00
MO Center= 4.0D-01, 4.0D-01, -1.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.543905 11 O s 10 -4.129485 1 O s
68 3.841195 3 C s 155 -3.845087 6 C s
97 -3.802281 4 C s 184 3.696473 7 C s
39 -2.403723 2 C s 35 2.192676 2 C s
126 2.119423 5 C s 122 -2.092658 5 C s
Vector 341 Occ=0.000000D+00 E= 7.281174D+00
MO Center= 1.3D+00, -1.6D+00, -1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.155116 11 O s 127 -3.618429 5 C px
97 -3.349588 4 C s 126 3.175468 5 C s
157 -3.100296 6 C py 217 -3.056704 8 N s
271 -3.027383 10 O s 184 2.953521 7 C s
242 -2.659627 9 O s 215 -2.515622 8 N py
Vector 342 Occ=0.000000D+00 E= 7.357100D+00
MO Center= -1.6D+00, 7.0D-01, 2.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.117596 1 O px 127 -1.895707 5 C px
40 1.881009 2 C px 68 -1.798353 3 C s
53 -1.639843 2 C dxx 10 1.500543 1 O s
97 -1.498720 4 C s 126 1.461009 5 C s
301 -1.434361 11 O px 43 -1.419688 2 C s
Vector 343 Occ=0.000000D+00 E= 7.374559D+00
MO Center= 8.3D-01, 6.0D-01, -1.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.236274 4 C s 68 -2.678668 3 C s
72 -2.545369 3 C s 127 2.248340 5 C px
43 -2.231020 2 C s 130 2.153056 5 C s
102 -2.094325 4 C px 301 2.065531 11 O px
184 -1.974222 7 C s 73 -1.812898 3 C px
Vector 344 Occ=0.000000D+00 E= 8.474939D+00
MO Center= -4.8D-01, 1.1D+00, 7.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.811042 3 C s 39 3.376391 2 C s
93 3.292659 4 C s 180 2.944131 7 C s
122 2.660393 5 C s 217 -2.469039 8 N s
35 2.431840 2 C s 126 2.394537 5 C s
97 2.375800 4 C s 155 2.336403 6 C s
Vector 345 Occ=0.000000D+00 E= 8.582353D+00
MO Center= -4.4D-01, 7.8D-01, 7.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.179568 2 C s 126 -4.044057 5 C s
93 -3.569408 4 C s 180 3.554361 7 C s
35 3.324552 2 C s 122 -3.180063 5 C s
52 -1.747533 2 C dzz 47 -1.736228 2 C dxx
140 1.730679 5 C dxx 50 -1.715432 2 C dyy
Vector 346 Occ=0.000000D+00 E= 8.588183D+00
MO Center= -3.0D-01, 5.7D-01, 4.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.101658 6 C s 155 3.794319 6 C s
64 -3.618049 3 C s 217 -2.881721 8 N s
180 2.749644 7 C s 68 -2.680625 3 C s
122 2.203511 5 C s 168 -2.003542 6 C dzz
163 -1.979435 6 C dxx 166 -1.982125 6 C dyy
Vector 347 Occ=0.000000D+00 E= 8.788314D+00
MO Center= -4.3D-01, 7.5D-01, 6.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.332681 5 C s 39 5.623608 2 C s
155 -4.441557 6 C s 68 -3.698443 3 C s
35 3.175865 2 C s 122 2.907837 5 C s
151 -2.300099 6 C s 53 -2.178818 2 C dxx
64 -2.178248 3 C s 97 -2.100061 4 C s
Vector 348 Occ=0.000000D+00 E= 8.806067D+00
MO Center= -4.1D-01, 8.5D-01, 6.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.706699 4 C s 184 5.401142 7 C s
68 -4.470183 3 C s 155 -3.987681 6 C s
180 3.152275 7 C s 93 3.097398 4 C s
43 2.695911 2 C s 64 -2.473105 3 C s
101 -2.358786 4 C s 151 -2.317906 6 C s
Vector 349 Occ=0.000000D+00 E= 8.929675D+00
MO Center= -4.5D-01, 6.9D-01, 7.1D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.716215 7 C s 39 7.539160 2 C s
155 7.530317 6 C s 126 -7.345818 5 C s
97 7.227911 4 C s 68 -7.056491 3 C s
180 -2.199867 7 C s 151 1.965227 6 C s
93 1.882749 4 C s 64 -1.841139 3 C s
Vector 350 Occ=0.000000D+00 E= 1.258445D+01
MO Center= 9.2D-01, -1.7D+00, -1.5D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 6.865785 8 N s 213 6.877277 8 N s
221 -3.219249 8 N dxx 224 -3.228718 8 N dyy
226 -3.235001 8 N dzz 227 -2.643099 8 N dxx
230 -2.615684 8 N dyy 232 -2.592494 8 N dzz
205 -1.849431 8 N s 217 -1.169281 8 N s
Vector 351 Occ=0.000000D+00 E= 1.759689D+01
MO Center= -1.6D+00, -2.1D-01, 2.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.105600 1 O s 10 5.447241 1 O s
267 -3.126972 10 O s 217 -2.934441 8 N s
238 -2.847210 9 O s 271 -2.774042 10 O s
18 -2.665312 1 O dxx 21 -2.652291 1 O dyy
23 -2.663367 1 O dzz 242 -2.619100 9 O s
Vector 352 Occ=0.000000D+00 E= 1.762370D+01
MO Center= -2.4D-01, -1.2D+00, -2.5D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.746082 8 N s 238 4.542166 9 O s
6 4.417762 1 O s 242 4.210092 9 O s
267 4.187708 10 O s 10 3.944446 1 O s
271 3.895408 10 O s 246 -3.384084 9 O s
275 -3.144682 10 O s 72 3.062796 3 C s
Vector 353 Occ=0.000000D+00 E= 1.765431D+01
MO Center= 2.2D+00, 6.4D-01, -2.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 7.317868 11 O s 300 7.185715 11 O s
126 3.927260 5 C s 155 -3.289593 6 C s
308 -3.240058 11 O dxx 313 -3.232702 11 O dzz
311 -3.214222 11 O dyy 97 -3.075539 4 C s
317 -2.783253 11 O dyy 319 -2.784873 11 O dzz
Vector 354 Occ=0.000000D+00 E= 1.782190D+01
MO Center= 1.2D+00, -2.2D+00, -2.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.466097 9 O s 275 -6.476392 10 O s
242 -5.728789 9 O s 271 5.757339 10 O s
238 -5.237731 9 O s 267 5.242910 10 O s
218 -3.267799 8 N px 220 2.946101 8 N pz
250 2.347666 9 O dxx 253 2.341350 9 O dyy
Vector 355 Occ=0.000000D+00 E= 3.454148D+01
MO Center= -4.4D-01, 1.1D+00, 7.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.501480 4 C s 39 4.103955 2 C s
64 3.442749 3 C s 155 3.437606 6 C s
93 3.284481 4 C s 180 2.919131 7 C s
101 -2.865545 4 C s 43 2.708378 2 C s
217 -2.644665 8 N s 89 -2.497499 4 C s
Vector 356 Occ=0.000000D+00 E= 3.548605D+01
MO Center= -8.8D-01, 1.2D+00, 1.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.822851 3 C s 184 -5.588057 7 C s
97 -4.847929 4 C s 64 4.061839 3 C s
155 3.489308 6 C s 60 -3.370058 3 C s
43 -2.964085 2 C s 85 -2.812067 3 C dyy
180 -2.790334 7 C s 176 2.486918 7 C s
Vector 357 Occ=0.000000D+00 E= 3.563800D+01
MO Center= -7.2D-01, 1.2D+00, 1.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.957622 2 C s 97 -4.257073 4 C s
126 3.914675 5 C s 35 3.589002 2 C s
93 -3.365807 4 C s 31 -3.128696 2 C s
68 -2.981692 3 C s 53 -2.608319 2 C dxx
89 2.584513 4 C s 184 -2.339325 7 C s
Vector 358 Occ=0.000000D+00 E= 3.571063D+01
MO Center= 1.1D-01, 4.1D-01, -7.2D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.634514 5 C s 155 -5.290170 6 C s
180 -4.094122 7 C s 122 3.527722 5 C s
118 -3.076560 5 C s 93 2.759584 4 C s
176 2.607846 7 C s 143 -2.489865 5 C dyy
140 -2.466654 5 C dxx 145 -2.109479 5 C dzz
Vector 359 Occ=0.000000D+00 E= 3.587443D+01
MO Center= -2.7D-01, 2.4D-01, 3.8D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.991813 6 C s 39 4.650568 2 C s
151 -4.468858 6 C s 35 3.419516 2 C s
147 3.263562 6 C s 122 -3.042686 5 C s
217 2.726634 8 N s 172 2.580452 6 C dyy
31 -2.513361 2 C s 169 2.090920 6 C dxx
Vector 360 Occ=0.000000D+00 E= 3.630279D+01
MO Center= -3.1D-01, 5.1D-01, 4.9D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.868927 6 C s 126 4.566035 5 C s
184 4.542897 7 C s 39 -3.688210 2 C s
97 -3.382041 4 C s 180 3.288712 7 C s
151 -3.241093 6 C s 122 2.879915 5 C s
68 2.806933 3 C s 93 -2.767989 4 C s
Vector 361 Occ=0.000000D+00 E= 5.060895D+01
MO Center= 9.2D-01, -1.7D+00, -1.5D-01, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.827968 8 N s 209 5.562711 8 N s
205 -4.501776 8 N s 230 -2.739486 8 N dyy
227 -2.716979 8 N dxx 204 2.647906 8 N s
226 -2.653129 8 N dzz 232 -2.648799 8 N dzz
221 -2.630408 8 N dxx 224 -2.631541 8 N dyy
Vector 362 Occ=0.000000D+00 E= 6.692972D+01
MO Center= 7.8D-01, -2.0D+00, -1.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.039042 8 N s 271 4.791048 10 O s
242 4.662182 9 O s 275 -3.949593 10 O s
246 -3.892019 9 O s 267 3.596782 10 O s
238 3.483375 9 O s 263 -2.998223 10 O s
234 -2.903113 9 O s 72 2.865481 3 C s
Vector 363 Occ=0.000000D+00 E= 6.710941D+01
MO Center= -2.4D+00, 4.9D-01, 3.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.323479 1 O s 6 4.830264 1 O s
2 -4.004469 1 O s 217 3.192452 8 N s
14 -3.063702 1 O s 43 2.804601 2 C s
39 2.609084 2 C s 1 2.488210 1 O s
24 -2.389635 1 O dxx 27 -2.344944 1 O dyy
Vector 364 Occ=0.000000D+00 E= 6.735541D+01
MO Center= 2.0D+00, 7.3D-01, -2.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.424949 11 O s 296 4.987900 11 O s
126 4.511087 5 C s 292 -4.220651 11 O s
155 -3.889663 6 C s 97 -3.798896 4 C s
127 -3.187377 5 C px 68 3.107461 3 C s
184 3.000379 7 C s 304 -2.833173 11 O s
Vector 365 Occ=0.000000D+00 E= 6.769718D+01
MO Center= 1.1D+00, -2.2D+00, -1.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -7.389952 10 O s 246 7.234627 9 O s
271 6.021945 10 O s 242 -5.928361 9 O s
218 -3.726636 8 N px 267 3.667056 10 O s
238 -3.607681 9 O s 220 3.363820 8 N pz
263 -3.144319 10 O s 234 3.094272 9 O s
center of mass
--------------
x = 0.04138031 y = -0.10081152 z = -0.00852614
moments of inertia (a.u.)
------------------
1383.344980934607 457.736810875158 262.063965974812
457.736810875158 1618.667930008462 -54.115024359938
262.063965974812 -54.115024359938 2839.859132277274
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 -0.706187 -0.410557 -0.410557 0.114926
1 0 1 0 2.622976 1.567844 1.567844 -0.512712
1 0 0 1 0.172603 0.100177 0.100177 -0.027750
2 2 0 0 -43.886048 -429.157281 -429.157281 814.428514
2 1 1 0 2.350798 117.045617 117.045617 -231.740436
2 1 0 1 1.007090 68.862568 68.862568 -136.718046
2 0 2 0 -43.822115 -369.659909 -369.659909 695.497703
2 0 1 1 0.554855 -13.778868 -13.778868 28.112592
2 0 0 2 -48.757646 -45.021532 -45.021532 41.285418
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 369
number of shells: 151
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 18.0 434
C 0.70 49 15.0 434
N 0.65 49 16.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 764
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.996043 1.368673 0.821864 -0.000121 -0.000021 0.000030
2 C -3.426528 1.482290 0.484005 0.000048 0.000075 0.000006
3 C -2.085139 3.759632 0.313456 0.000071 -0.000069 -0.000045
4 C 0.522911 3.739821 -0.031537 -0.000086 -0.000090 -0.000032
5 C 1.878503 1.473980 -0.248272 -0.000028 0.000169 0.000134
6 C 0.491666 -0.794895 -0.076417 -0.000105 -0.000062 0.000081
7 C -2.115901 -0.793332 0.312725 0.000092 -0.000010 -0.000080
8 N 1.734314 -3.278522 -0.288551 0.000097 -0.000077 -0.000028
9 O 3.613328 -3.436247 -1.660651 -0.000098 0.000084 -0.000166
10 O 0.774005 -5.052580 0.899234 0.000002 0.000086 0.000184
11 O 4.436782 1.432053 -0.536625 0.000143 -0.000034 -0.000053
12 H -6.661194 3.075511 0.912714 0.000084 -0.000015 0.000002
13 H -3.077892 5.563274 0.455574 -0.000001 -0.000009 0.000002
14 H 1.547764 5.528319 -0.137865 0.000005 0.000002 -0.000027
15 H -3.102159 -2.589835 0.476813 -0.000010 0.000002 -0.000082
16 H 5.050561 3.159495 -0.429462 -0.000091 -0.000030 0.000073
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 67.64 |
----------------------------------------
| WALL | 0.04 | 67.77 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 4 -586.75596912 -2.7D-06 0.00010 0.00004 0.00162 0.00521 1924.9
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.37275 0.00004
2 Stretch 1 12 0.97057 -0.00004
3 Stretch 2 3 1.40154 -0.00006
4 Stretch 2 7 1.39260 -0.00001
5 Stretch 3 4 1.39218 -0.00009
6 Stretch 3 13 1.09207 -0.00001
7 Stretch 4 5 1.40193 -0.00010
8 Stretch 4 14 1.09225 0.00001
9 Stretch 5 6 1.41010 0.00001
10 Stretch 5 11 1.36254 0.00005
11 Stretch 6 7 1.39515 -0.00010
12 Stretch 6 8 1.47389 -0.00008
13 Stretch 7 15 1.08798 -0.00000
14 Stretch 8 9 1.23404 0.00001
15 Stretch 8 10 1.23881 0.00003
16 Stretch 11 16 0.97177 -0.00006
17 Bend 1 2 3 123.20994 -0.00001
18 Bend 1 2 7 117.63947 0.00003
19 Bend 2 1 12 108.96001 -0.00007
20 Bend 2 3 4 120.26815 0.00002
21 Bend 2 3 13 120.22675 -0.00001
22 Bend 2 7 6 120.17818 -0.00002
23 Bend 2 7 15 120.76280 0.00001
24 Bend 3 2 7 119.15037 -0.00001
25 Bend 3 4 5 121.62920 0.00001
26 Bend 3 4 14 119.50180 -0.00000
27 Bend 4 3 13 119.50488 -0.00001
28 Bend 4 5 6 117.17066 -0.00001
29 Bend 4 5 11 122.10595 0.00001
30 Bend 5 4 14 118.86900 -0.00001
31 Bend 5 6 7 121.58486 0.00001
32 Bend 5 6 8 121.47582 -0.00003
33 Bend 5 11 16 108.07335 -0.00008
34 Bend 6 5 11 120.69456 -0.00001
35 Bend 6 7 15 119.05898 0.00001
36 Bend 6 8 9 117.68524 -0.00005
37 Bend 6 8 10 117.00651 -0.00005
38 Bend 7 6 8 116.93877 0.00002
39 Bend 9 8 10 125.29644 0.00010
40 Torsion 1 2 3 4 -179.95721 -0.00000
41 Torsion 1 2 3 13 0.21444 -0.00000
42 Torsion 1 2 7 6 178.84511 0.00001
43 Torsion 1 2 7 15 -1.08105 0.00002
44 Torsion 2 3 4 5 0.77119 -0.00000
45 Torsion 2 3 4 14 -179.24652 -0.00000
46 Torsion 2 7 6 5 1.48211 -0.00000
47 Torsion 2 7 6 8 -178.78532 0.00001
48 Torsion 3 2 1 12 0.03830 -0.00001
49 Torsion 3 2 7 6 -1.32249 0.00001
50 Torsion 3 2 7 15 178.75135 0.00003
51 Torsion 3 4 5 6 -0.62816 0.00001
52 Torsion 3 4 5 11 -178.68671 0.00001
53 Torsion 4 3 2 7 0.22025 -0.00001
54 Torsion 4 5 6 7 -0.49532 -0.00001
55 Torsion 4 5 6 8 179.78421 -0.00002
56 Torsion 4 5 11 16 4.13837 0.00003
57 Torsion 5 4 3 13 -179.39922 -0.00001
58 Torsion 5 6 7 15 -178.59049 -0.00002
59 Torsion 5 6 8 9 -31.73567 -0.00009
60 Torsion 5 6 8 10 149.44779 -0.00008
61 Torsion 6 5 4 14 179.38945 0.00001
62 Torsion 6 5 11 16 -173.85299 0.00003
63 Torsion 7 2 1 12 179.86336 -0.00000
64 Torsion 7 2 3 13 -179.60810 -0.00001
65 Torsion 7 6 5 11 177.59221 -0.00001
66 Torsion 7 6 8 9 148.53144 -0.00010
67 Torsion 7 6 8 10 -30.28510 -0.00009
68 Torsion 8 6 5 11 -2.12825 -0.00002
69 Torsion 8 6 7 15 1.14209 -0.00001
70 Torsion 11 5 4 14 1.33090 0.00001
71 Torsion 13 3 4 14 0.58306 -0.00000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 369
number of shells: 151
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 18.0 434
C 0.70 49 15.0 434
N 0.65 49 16.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 764
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.75400E-07
Largest S eigenvalue : 8.49606E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
6.75D-07 1.84D-06 6.20D-06 8.50D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Time after variat. SCF: 1928.6
Time prior to 1st pass: 1928.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250574
Stack Space remaining (MW): 62.26 62256852
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -586.7558505768 -1.18D+03 1.78D-04 8.49D-04 1957.3
d= 0,ls=0.0,diis 2 -586.7559728329 -1.22D-04 3.75D-05 2.24D-05 1987.0
d= 0,ls=0.0,diis 3 -586.7559645409 8.29D-06 2.57D-05 1.03D-04 2015.9
d= 0,ls=0.0,diis 4 -586.7559709532 -6.41D-06 1.32D-05 3.95D-05 2044.4
d= 0,ls=0.0,diis 5 -586.7559745789 -3.63D-06 2.59D-06 2.98D-06 2072.8
d= 0,ls=0.0,diis 6 -586.7559748825 -3.04D-07 3.58D-07 2.59D-08 2101.4
Total DFT energy = -586.755974882458
One electron energy = -1984.896301629016
Coulomb energy = 876.233468489002
Exchange-Corr. energy = -74.951783169855
Nuclear repulsion energy = 596.858641427412
Numeric. integr. density = 79.999993222024
Total iterative time = 172.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.881120D+01
MO Center= 2.3D+00, 7.6D-01, -2.9D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.553295 11 O s 292 0.461801 11 O s
300 0.047645 11 O s 126 0.029510 5 C s
155 -0.026265 6 C s
Vector 2 Occ=2.000000D+00 E=-1.880708D+01
MO Center= -3.2D+00, 7.3D-01, 4.3D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.553288 1 O s 2 0.461857 1 O s
10 0.043392 1 O s
Vector 3 Occ=2.000000D+00 E=-1.878244D+01
MO Center= 1.9D+00, -1.8D+00, -8.7D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.553239 9 O s 234 0.461889 9 O s
246 -0.054397 9 O s 242 0.048085 9 O s
217 0.036502 8 N s
Vector 4 Occ=2.000000D+00 E=-1.878167D+01
MO Center= 4.0D-01, -2.7D+00, 4.7D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.553242 10 O s 263 0.461887 10 O s
275 -0.054145 10 O s 271 0.047960 10 O s
217 0.036315 8 N s 72 0.028913 3 C s
Vector 5 Occ=2.000000D+00 E=-1.420959D+01
MO Center= 9.2D-01, -1.7D+00, -1.5D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.559855 8 N s 205 0.455964 8 N s
213 0.053956 8 N s 209 0.027289 8 N s
Vector 6 Occ=2.000000D+00 E=-9.984426D+00
MO Center= 9.9D-01, 7.8D-01, -1.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565883 5 C s 118 0.450588 5 C s
126 0.057424 5 C s 122 0.040802 5 C s
Vector 7 Occ=2.000000D+00 E=-9.974012D+00
MO Center= -1.8D+00, 7.8D-01, 2.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565873 2 C s 31 0.450626 2 C s
39 0.071150 2 C s 35 0.037183 2 C s
53 -0.025366 2 C dxx
Vector 8 Occ=2.000000D+00 E=-9.959718D+00
MO Center= 2.6D-01, -4.2D-01, -4.1D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565842 6 C s 147 0.450448 6 C s
155 0.061411 6 C s 151 0.037944 6 C s
217 -0.029147 8 N s 172 -0.025822 6 C dyy
Vector 9 Occ=2.000000D+00 E=-9.926065D+00
MO Center= -1.1D+00, 2.0D+00, 1.6D-01, r^2= 7.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.558541 3 C s 60 0.444936 3 C s
88 0.090073 4 C s 89 0.071851 4 C s
68 0.043768 3 C s 64 0.043069 3 C s
155 0.027858 6 C s
Vector 10 Occ=2.000000D+00 E=-9.924807D+00
MO Center= 2.4D-01, 2.0D+00, -1.1D-02, r^2= 7.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.558554 4 C s 89 0.444923 4 C s
59 -0.090166 3 C s 60 -0.071723 3 C s
97 0.046908 4 C s 93 0.040665 4 C s
184 0.031042 7 C s
Vector 11 Occ=2.000000D+00 E=-9.918331D+00
MO Center= -1.1D+00, -4.2D-01, 1.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565769 7 C s 176 0.450543 7 C s
180 0.046222 7 C s 101 -0.038794 4 C s
43 0.036236 2 C s 97 0.035557 4 C s
184 0.031633 7 C s
Vector 12 Occ=2.000000D+00 E=-1.128409D+00
MO Center= 1.0D+00, -2.0D+00, -1.8D-01, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.397926 8 N s 238 0.265892 9 O s
267 0.259536 10 O s 242 0.147395 9 O s
271 0.144658 10 O s 213 0.143301 8 N s
205 -0.139190 8 N s 204 -0.093464 8 N s
234 -0.090604 9 O s 217 0.090060 8 N s
Vector 13 Occ=2.000000D+00 E=-1.004548D+00
MO Center= 2.1D+00, 8.7D-01, -2.4D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.498806 11 O s 300 0.336125 11 O s
292 -0.168457 11 O s 126 0.159214 5 C s
122 0.144958 5 C s 155 -0.116193 6 C s
291 -0.110463 11 O s 127 -0.092949 5 C px
97 -0.088433 4 C s 360 0.085888 16 H s
Vector 14 Occ=2.000000D+00 E=-9.971388D-01
MO Center= -2.9D+00, 8.7D-01, 4.0D-01, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.504619 1 O s 10 0.331361 1 O s
2 -0.169943 1 O s 35 0.144940 2 C s
39 0.117572 2 C s 1 -0.111475 1 O s
320 0.087452 12 H s 184 -0.079870 7 C s
36 -0.072644 2 C px 68 -0.068155 3 C s
Vector 15 Occ=2.000000D+00 E=-9.654622D-01
MO Center= 1.1D+00, -2.0D+00, -1.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.355679 9 O s 267 -0.356447 10 O s
271 -0.234583 10 O s 242 0.232086 9 O s
210 0.146916 8 N px 212 -0.128874 8 N pz
234 -0.119545 9 O s 263 0.119956 10 O s
206 0.102838 8 N px 208 -0.090023 8 N pz
Vector 16 Occ=2.000000D+00 E=-8.153941D-01
MO Center= -2.2D-01, 4.4D-01, 3.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.265081 6 C s 180 0.207124 7 C s
93 0.178298 4 C s 122 0.177980 5 C s
64 0.175734 3 C s 35 0.157936 2 C s
296 -0.105410 11 O s 147 -0.095569 6 C s
6 -0.090352 1 O s 184 0.080587 7 C s
Vector 17 Occ=2.000000D+00 E=-7.432645D-01
MO Center= -3.9D-02, 3.2D-01, 7.5D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.258254 6 C s 64 0.245944 3 C s
93 0.223340 4 C s 211 -0.132479 8 N py
209 -0.129223 8 N s 267 0.123103 10 O s
35 0.120925 2 C s 238 0.116317 9 O s
217 0.114326 8 N s 271 0.097922 10 O s
Vector 18 Occ=2.000000D+00 E=-7.017608D-01
MO Center= -5.8D-01, 6.5D-01, 9.0D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.265164 2 C s 180 0.256374 7 C s
122 -0.241059 5 C s 93 -0.205029 4 C s
296 0.113839 11 O s 6 -0.110049 1 O s
184 0.101448 7 C s 176 -0.094744 7 C s
31 -0.091151 2 C s 43 -0.084166 2 C s
Vector 19 Occ=2.000000D+00 E=-6.472883D-01
MO Center= 7.8D-03, 2.2D-01, 2.5D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.263826 3 C s 122 -0.217091 5 C s
209 0.215364 8 N s 180 -0.155293 7 C s
267 -0.145290 10 O s 238 -0.141416 9 O s
153 -0.132866 6 C py 213 0.130309 8 N s
271 -0.127713 10 O s 211 0.126772 8 N py
Vector 20 Occ=2.000000D+00 E=-5.988335D-01
MO Center= 2.8D-01, 8.2D-01, -1.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.220939 4 C s 180 0.181279 7 C s
35 -0.175007 2 C s 122 -0.148109 5 C s
97 0.129910 4 C s 297 0.123977 11 O px
298 0.121654 11 O py 124 0.119861 5 C py
152 -0.107231 6 C px 361 0.099890 16 H s
Vector 21 Occ=2.000000D+00 E=-5.739662D-01
MO Center= -1.2D+00, 4.7D-01, 1.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.176653 8 N s 7 0.174328 1 O px
8 -0.137484 1 O py 151 -0.137866 6 C s
35 0.132121 2 C s 11 0.122342 1 O px
321 -0.122333 12 H s 93 0.120207 4 C s
3 0.119453 1 O px 64 -0.118797 3 C s
Vector 22 Occ=2.000000D+00 E=-5.272174D-01
MO Center= 5.7D-01, 5.4D-01, -6.9D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.216842 3 C s 130 -0.163119 5 C s
297 -0.161543 11 O px 102 0.155594 4 C px
123 0.151074 5 C px 184 0.136162 7 C s
298 -0.135950 11 O py 180 0.120272 7 C s
132 -0.118224 5 C py 209 -0.117025 8 N s
Vector 23 Occ=2.000000D+00 E=-5.084037D-01
MO Center= 1.7D-01, -6.1D-01, 4.1D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -0.201515 10 O s 267 -0.194703 10 O s
209 0.192303 8 N s 242 -0.168246 9 O s
238 -0.167005 9 O s 151 -0.152850 6 C s
297 -0.142015 11 O px 7 -0.138573 1 O px
101 -0.132419 4 C s 43 0.120785 2 C s
Vector 24 Occ=2.000000D+00 E=-4.883115D-01
MO Center= 3.3D-01, -3.5D-01, -8.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.202835 4 C s 72 0.177755 3 C s
210 0.174953 8 N px 212 0.160055 8 N pz
43 -0.146760 2 C s 241 0.127263 9 O pz
124 -0.119115 5 C py 65 0.115811 3 C px
206 0.113608 8 N px 94 -0.111950 4 C px
Vector 25 Occ=2.000000D+00 E=-4.745852D-01
MO Center= 4.0D-01, -6.5D-01, -8.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.202848 8 N pz 72 0.187658 3 C s
211 0.153286 8 N py 239 0.142149 9 O px
130 -0.133136 5 C s 208 0.132556 8 N pz
270 0.132212 10 O pz 216 0.122758 8 N pz
242 0.119639 9 O s 238 0.118081 9 O s
Vector 26 Occ=2.000000D+00 E=-4.637633D-01
MO Center= -1.8D-01, -7.1D-01, 1.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 0.200659 10 O s 267 0.179043 10 O s
212 -0.156193 8 N pz 211 0.133305 8 N py
269 -0.132715 10 O py 36 0.110711 2 C px
7 -0.108763 1 O px 242 -0.107393 9 O s
331 -0.106109 13 H s 268 -0.105348 10 O px
Vector 27 Occ=2.000000D+00 E=-4.525864D-01
MO Center= 5.2D-01, -8.0D-01, -1.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -0.206248 9 O s 210 0.201569 8 N px
238 -0.171307 9 O s 271 0.164196 10 O s
241 0.141438 9 O pz 269 -0.136715 10 O py
267 0.133078 10 O s 206 0.131573 8 N px
239 -0.131042 9 O px 65 -0.115914 3 C px
Vector 28 Occ=2.000000D+00 E=-4.187454D-01
MO Center= -2.3D-01, 1.1D+00, 5.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.207169 4 C py 341 0.189384 14 H s
91 0.144906 4 C py 182 0.142871 7 C py
340 0.143074 14 H s 351 -0.137848 15 H s
122 -0.116389 5 C s 64 -0.114306 3 C s
151 0.112203 6 C s 99 0.109454 4 C py
Vector 29 Occ=2.000000D+00 E=-4.035754D-01
MO Center= -5.0D-01, 5.3D-01, 5.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.177777 7 C px 152 0.164587 6 C px
177 -0.127358 7 C px 37 -0.124551 2 C py
331 0.120045 13 H s 7 -0.115405 1 O px
148 0.115169 6 C px 66 0.114525 3 C py
65 -0.096809 3 C px 122 0.092558 5 C s
Vector 30 Occ=2.000000D+00 E=-3.995406D-01
MO Center= -1.5D-01, 6.9D-01, 2.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.172850 5 C pz 299 0.173335 11 O pz
38 0.154138 2 C pz 9 0.145782 1 O pz
303 0.145456 11 O pz 13 0.123468 1 O pz
295 0.117806 11 O pz 96 0.114677 4 C pz
121 0.109869 5 C pz 67 0.109116 3 C pz
Vector 31 Occ=2.000000D+00 E=-3.875437D-01
MO Center= -7.7D-01, 4.0D-01, 1.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.188803 1 O py 10 -0.170395 1 O s
351 0.153396 15 H s 297 0.144303 11 O px
12 0.139702 1 O py 298 -0.135788 11 O py
6 -0.134291 1 O s 4 0.131783 1 O py
186 -0.127806 7 C py 182 -0.126614 7 C py
Vector 32 Occ=2.000000D+00 E=-3.711905D-01
MO Center= -6.0D-01, 7.7D-01, 9.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.239611 1 O pz 299 -0.227861 11 O pz
13 0.206031 1 O pz 303 -0.194170 11 O pz
38 0.172176 2 C pz 5 0.163224 1 O pz
295 -0.155161 11 O pz 125 -0.148882 5 C pz
34 0.111033 2 C pz 121 -0.096491 5 C pz
Vector 33 Occ=2.000000D+00 E=-3.464934D-01
MO Center= 5.2D-01, 9.4D-01, -5.2D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 0.231555 11 O py 101 -0.187111 4 C s
302 0.177433 11 O py 300 -0.175872 11 O s
72 -0.166302 3 C s 294 0.161118 11 O py
297 -0.157674 11 O px 94 -0.153632 4 C px
8 0.145523 1 O py 65 0.146024 3 C px
Vector 34 Occ=2.000000D+00 E=-3.380930D-01
MO Center= -1.4D+00, 8.4D-01, 2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.184815 1 O py 72 -0.177802 3 C s
37 -0.169161 2 C py 10 -0.158909 1 O s
66 0.155546 3 C py 41 -0.154667 2 C py
12 0.143472 1 O py 182 0.135580 7 C py
130 0.131346 5 C s 4 0.129380 1 O py
Vector 35 Occ=2.000000D+00 E=-2.984890D-01
MO Center= -3.6D-01, 6.4D-01, 5.8D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.242898 1 O pz 299 0.242149 11 O pz
13 0.215466 1 O pz 303 0.213668 11 O pz
5 0.165702 1 O pz 295 0.165063 11 O pz
154 -0.137712 6 C pz 183 -0.121034 7 C pz
96 -0.117324 4 C pz 67 -0.114242 3 C pz
Vector 36 Occ=2.000000D+00 E=-2.760900D-01
MO Center= 1.1D+00, -2.1D+00, -2.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.367401 3 C s 130 -0.290833 5 C s
241 0.250241 9 O pz 270 -0.250617 10 O pz
217 0.233851 8 N s 274 -0.220246 10 O pz
245 0.218559 9 O pz 159 -0.200862 6 C s
132 -0.195835 5 C py 239 0.190059 9 O px
Vector 37 Occ=2.000000D+00 E=-2.707562D-01
MO Center= -1.7D-01, 1.6D-01, 1.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.191743 3 C pz 96 0.188426 4 C pz
154 -0.183244 6 C pz 268 0.179628 10 O px
272 0.159881 10 O px 183 -0.152112 7 C pz
71 0.148450 3 C pz 100 0.146691 4 C pz
158 -0.143648 6 C pz 264 0.124826 10 O px
Vector 38 Occ=2.000000D+00 E=-2.594287D-01
MO Center= 1.0D+00, -1.8D+00, -2.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.275259 9 O py 244 0.247470 9 O py
269 0.236034 10 O py 273 0.202877 10 O py
217 -0.197317 8 N s 236 0.192417 9 O py
265 0.167193 10 O py 153 0.120610 6 C py
268 -0.115721 10 O px 272 -0.113974 10 O px
Vector 39 Occ=2.000000D+00 E=-2.381872D-01
MO Center= 9.0D-01, -1.7D+00, -1.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.294120 9 O py 244 0.270357 9 O py
268 0.208194 10 O px 236 0.202191 9 O py
272 0.181704 10 O px 270 -0.159857 10 O pz
264 0.144694 10 O px 273 -0.138935 10 O py
274 -0.135654 10 O pz 269 -0.130592 10 O py
Vector 40 Occ=2.000000D+00 E=-2.103883D-01
MO Center= -4.5D-01, 7.0D-01, 6.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.205450 1 O pz 299 -0.195947 11 O pz
13 0.193448 1 O pz 38 -0.183965 2 C pz
303 -0.184727 11 O pz 125 0.181071 5 C pz
42 -0.166018 2 C pz 129 0.163964 5 C pz
5 0.140503 1 O pz 183 -0.135963 7 C pz
Vector 41 Occ=0.000000D+00 E=-1.208991D-01
MO Center= 6.2D-01, -1.2D+00, -1.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.327940 3 C s 216 -0.246162 8 N pz
212 -0.231198 8 N pz 130 -0.216593 5 C s
245 0.196427 9 O pz 274 0.189711 10 O pz
241 0.185783 9 O pz 214 -0.182869 8 N px
270 0.177312 10 O pz 210 -0.169301 8 N px
Vector 42 Occ=0.000000D+00 E=-6.386776D-02
MO Center= -7.2D-02, 5.4D-01, 2.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.440057 4 C pz 162 -0.337704 6 C pz
100 0.328111 4 C pz 191 0.316860 7 C pz
75 -0.299578 3 C pz 187 0.279519 7 C pz
96 0.237543 4 C pz 220 0.229288 8 N pz
71 -0.211388 3 C pz 217 -0.211986 8 N s
Vector 43 Occ=0.000000D+00 E=-4.133023D-02
MO Center= -2.2D-01, 1.3D+00, 2.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -0.620879 14 H s 217 0.615152 8 N s
43 0.606184 2 C s 333 -0.588797 13 H s
74 0.405785 3 C py 161 0.403810 6 C py
130 0.400230 5 C s 101 -0.391025 4 C s
103 0.382014 4 C py 363 -0.372751 16 H s
Vector 44 Occ=0.000000D+00 E=-3.934674D-02
MO Center= -1.3D+00, 2.0D+00, 2.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.200607 2 C s 333 -1.061075 13 H s
343 -0.881183 14 H s 74 0.780793 3 C py
102 0.650809 4 C px 72 0.634425 3 C s
161 0.587833 6 C py 101 -0.555158 4 C s
323 -0.519624 12 H s 45 0.458849 2 C py
Vector 45 Occ=0.000000D+00 E=-3.461313D-02
MO Center= 1.3D-01, 2.3D+00, 9.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.697190 2 C s 101 -1.691993 4 C s
72 1.340267 3 C s 103 -1.174589 4 C py
343 1.108861 14 H s 130 -1.085226 5 C s
74 0.984839 3 C py 73 0.944924 3 C px
102 0.828388 4 C px 333 -0.703134 13 H s
Vector 46 Occ=0.000000D+00 E=-9.162751D-03
MO Center= -3.4D-01, 2.7D+00, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.494675 4 C s 72 2.446346 3 C s
333 -1.750374 13 H s 343 -1.674030 14 H s
217 -1.069308 8 N s 43 -1.009571 2 C s
73 -0.907847 3 C px 323 0.847609 12 H s
102 0.818756 4 C px 363 0.787180 16 H s
Vector 47 Occ=0.000000D+00 E= 8.573907D-03
MO Center= -1.2D+00, -1.1D+00, 1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 -3.628688 15 H s 43 3.343938 2 C s
102 3.103788 4 C px 190 -3.113820 7 C py
101 -2.911393 4 C s 161 2.796286 6 C py
217 2.460985 8 N s 132 -2.066610 5 C py
45 1.769273 2 C py 189 -1.721771 7 C px
Vector 48 Occ=0.000000D+00 E= 2.163268D-02
MO Center= -8.8D-01, 6.4D-01, 1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.913934 3 C s 130 -4.230920 5 C s
217 3.682009 8 N s 333 -3.579745 13 H s
102 3.222798 4 C px 74 2.789684 3 C py
353 2.503122 15 H s 159 -2.261326 6 C s
132 -2.243764 5 C py 161 1.873373 6 C py
Vector 49 Occ=0.000000D+00 E= 3.354683D-02
MO Center= -2.9D-01, 2.1D+00, -1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.913198 14 H s 103 -4.614887 4 C py
333 -3.940163 13 H s 72 3.464260 3 C s
101 -3.118782 4 C s 74 3.053098 3 C py
43 2.655846 2 C s 130 -2.038765 5 C s
363 -1.686621 16 H s 73 1.540103 3 C px
Vector 50 Occ=0.000000D+00 E= 3.834362D-02
MO Center= -5.4D-01, 1.6D+00, 3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 1.287241 9 O s 72 1.121737 3 C s
162 -1.036771 6 C pz 220 0.922957 8 N pz
218 -0.894455 8 N px 275 -0.836267 10 O s
133 0.782898 5 C pz 343 0.738265 14 H s
43 0.725813 2 C s 75 0.693678 3 C pz
Vector 51 Occ=0.000000D+00 E= 5.545259D-02
MO Center= -1.9D-01, 9.4D-01, 2.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.481269 3 C s 130 -3.093900 5 C s
159 -2.362028 6 C s 101 2.118865 4 C s
217 1.942241 8 N s 160 -1.894676 6 C px
132 -1.813560 5 C py 188 -1.639624 7 C s
104 -1.618720 4 C pz 43 -1.596178 2 C s
Vector 52 Occ=0.000000D+00 E= 5.812352D-02
MO Center= -2.7D-01, -3.2D-01, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.904307 3 C s 130 -6.298688 5 C s
159 -4.140059 6 C s 102 3.842461 4 C px
132 -3.799143 5 C py 161 3.528563 6 C py
44 -3.499483 2 C px 73 3.154286 3 C px
160 -3.115065 6 C px 333 2.889853 13 H s
Vector 53 Occ=0.000000D+00 E= 6.173033D-02
MO Center= -8.7D-01, 2.1D+00, 2.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.251002 5 C s 43 2.214756 2 C s
323 -2.039188 12 H s 73 -1.995552 3 C px
343 -1.979673 14 H s 159 1.939014 6 C s
188 1.941917 7 C s 45 1.845996 2 C py
102 1.850663 4 C px 333 -1.733034 13 H s
Vector 54 Occ=0.000000D+00 E= 6.918376D-02
MO Center= 6.6D-01, 1.1D+00, -5.5D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.850320 4 C s 43 -4.816593 2 C s
44 -3.935546 2 C px 74 -3.508576 3 C py
102 -3.346562 4 C px 363 3.259140 16 H s
353 -2.898190 15 H s 73 -2.856876 3 C px
190 -2.577909 7 C py 323 -2.509316 12 H s
Vector 55 Occ=0.000000D+00 E= 7.179225D-02
MO Center= -3.3D-01, 4.5D-01, 1.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.941070 3 C s 102 1.828856 4 C px
132 -1.693119 5 C py 130 -1.649239 5 C s
75 -1.189513 3 C pz 343 -0.932369 14 H s
101 0.914146 4 C s 161 0.888192 6 C py
159 -0.838367 6 C s 133 0.803135 5 C pz
Vector 56 Occ=0.000000D+00 E= 8.096498D-02
MO Center= -9.6D-01, 1.5D+00, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.229207 3 C s 102 9.190942 4 C px
130 -8.694284 5 C s 132 -6.319093 5 C py
73 6.245681 3 C px 43 5.875489 2 C s
343 -5.284150 14 H s 159 -3.826998 6 C s
323 2.200516 12 H s 161 2.050196 6 C py
Vector 57 Occ=0.000000D+00 E= 9.255048D-02
MO Center= -8.9D-01, 2.4D+00, 4.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 -5.970853 13 H s 101 5.516654 4 C s
161 4.602493 6 C py 73 -4.077004 3 C px
217 3.709105 8 N s 43 -3.474333 2 C s
74 3.447718 3 C py 103 2.849134 4 C py
130 2.452339 5 C s 45 -2.232856 2 C py
Vector 58 Occ=0.000000D+00 E= 9.454538D-02
MO Center= -2.3D-01, 6.3D-01, 4.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.155112 2 C s 102 9.772001 4 C px
101 -9.365727 4 C s 72 8.673300 3 C s
73 8.537784 3 C px 130 -7.894039 5 C s
132 -4.938519 5 C py 343 -4.314227 14 H s
74 3.200315 3 C py 45 3.053903 2 C py
Vector 59 Occ=0.000000D+00 E= 9.780060D-02
MO Center= -6.5D-01, 7.2D-01, -2.0D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.677430 2 C pz 217 2.354814 8 N s
43 -2.327884 2 C s 133 -2.083721 5 C pz
101 1.877694 4 C s 102 -1.813922 4 C px
72 -1.797747 3 C s 162 1.774223 6 C pz
191 -1.767259 7 C pz 74 -1.577715 3 C py
Vector 60 Occ=0.000000D+00 E= 1.031964D-01
MO Center= 3.0D-01, 9.2D-01, -1.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.913619 4 C s 217 7.518270 8 N s
131 6.239470 5 C px 72 6.197474 3 C s
43 -6.133198 2 C s 74 -5.521490 3 C py
44 -5.144715 2 C px 159 -5.115787 6 C s
333 4.682429 13 H s 130 -4.328131 5 C s
Vector 61 Occ=0.000000D+00 E= 1.067446D-01
MO Center= -4.6D-01, 1.7D-02, 3.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.950418 3 C s 101 8.778499 4 C s
130 -7.301805 5 C s 132 -6.293121 5 C py
43 -5.109373 2 C s 45 -4.855882 2 C py
159 -4.653101 6 C s 74 -4.244280 3 C py
103 -4.076700 4 C py 333 3.973831 13 H s
Vector 62 Occ=0.000000D+00 E= 1.133002D-01
MO Center= -6.8D-02, 5.2D-01, -4.0D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.150140 3 C s 101 5.715881 4 C s
43 -4.789914 2 C s 45 -4.305427 2 C py
130 -4.209526 5 C s 133 -3.278949 5 C pz
132 -2.683916 5 C py 73 -2.439279 3 C px
103 -2.266467 4 C py 161 -2.121012 6 C py
Vector 63 Occ=0.000000D+00 E= 1.153144D-01
MO Center= -3.9D-01, 4.3D-01, 8.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.612720 2 C s 101 -3.072659 4 C s
162 3.052014 6 C pz 75 2.764682 3 C pz
73 2.738364 3 C px 102 2.358202 4 C px
104 -2.271437 4 C pz 46 -2.160246 2 C pz
130 -1.974475 5 C s 72 1.889880 3 C s
Vector 64 Occ=0.000000D+00 E= 1.208038D-01
MO Center= -9.9D-01, 7.3D-01, 1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -19.863861 4 C s 43 18.439489 2 C s
72 -16.078836 3 C s 45 12.196916 2 C py
103 10.028576 4 C py 73 8.966300 3 C px
130 8.996421 5 C s 188 8.230595 7 C s
343 -7.185458 14 H s 190 -6.926737 7 C py
Vector 65 Occ=0.000000D+00 E= 1.228687D-01
MO Center= -9.3D-01, 2.3D-01, 7.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.951358 2 C s 101 -20.861364 4 C s
73 11.075938 3 C px 45 8.763409 2 C py
74 8.656087 3 C py 353 -7.270197 15 H s
190 -7.216482 7 C py 103 -6.824439 4 C py
217 6.802617 8 N s 102 5.902540 4 C px
Vector 66 Occ=0.000000D+00 E= 1.308645D-01
MO Center= 7.9D-02, 7.2D-01, -5.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.632205 3 C s 101 17.582816 4 C s
130 -12.439835 5 C s 43 -11.475493 2 C s
132 -11.393979 5 C py 159 -8.511826 6 C s
74 -7.200653 3 C py 102 6.052678 4 C px
188 -5.779271 7 C s 45 -4.075733 2 C py
Vector 67 Occ=0.000000D+00 E= 1.428494D-01
MO Center= 2.0D-01, 1.3D-01, 1.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.402629 3 C s 102 14.784924 4 C px
130 -12.325225 5 C s 132 -11.010645 5 C py
131 -8.243318 5 C px 343 -7.426051 14 H s
353 -5.248697 15 H s 189 -5.099578 7 C px
190 -5.048629 7 C py 159 -4.551309 6 C s
Vector 68 Occ=0.000000D+00 E= 1.462650D-01
MO Center= 1.2D-01, 2.8D-01, 7.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.844233 3 C s 132 -9.604182 5 C py
101 8.931349 4 C s 130 -8.863573 5 C s
162 -7.613011 6 C pz 159 -6.241471 6 C s
275 -5.993468 10 O s 246 5.785737 9 O s
220 5.352950 8 N pz 43 -5.066482 2 C s
Vector 69 Occ=0.000000D+00 E= 1.585533D-01
MO Center= -2.1D-01, 1.7D-01, 1.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.481836 3 C s 130 -15.742613 5 C s
132 -12.620474 5 C py 102 11.961110 4 C px
159 -8.787311 6 C s 75 -5.557832 3 C pz
46 5.517328 2 C pz 133 -5.353314 5 C pz
73 5.223988 3 C px 191 -5.236780 7 C pz
Vector 70 Occ=0.000000D+00 E= 1.649171D-01
MO Center= -3.4D-01, 4.8D-01, -1.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 35.676564 3 C s 130 -24.961568 5 C s
102 19.088472 4 C px 132 -17.344035 5 C py
159 -13.204989 6 C s 217 10.001036 8 N s
103 -7.821722 4 C py 188 -7.078588 7 C s
101 6.697041 4 C s 161 6.423600 6 C py
Vector 71 Occ=0.000000D+00 E= 1.683893D-01
MO Center= -5.2D-01, 4.4D-01, -6.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.960741 3 C s 130 -25.294705 5 C s
102 18.531058 4 C px 132 -16.984508 5 C py
73 13.852814 3 C px 159 -13.536601 6 C s
44 -9.928991 2 C px 160 -9.161253 6 C px
43 8.357958 2 C s 103 -8.338686 4 C py
Vector 72 Occ=0.000000D+00 E= 1.728691D-01
MO Center= -4.8D-03, -1.2D-01, -2.9D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.425631 2 C s 72 19.293770 3 C s
73 17.664166 3 C px 101 -16.021656 4 C s
217 -15.660356 8 N s 130 -15.564694 5 C s
102 12.922018 4 C px 103 -8.790786 4 C py
161 -8.161176 6 C py 45 7.347974 2 C py
Vector 73 Occ=0.000000D+00 E= 1.794190D-01
MO Center= -7.6D-01, 7.3D-01, 5.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.281369 3 C s 130 -22.463568 5 C s
101 21.547814 4 C s 132 -16.258166 5 C py
159 -14.135441 6 C s 43 -12.604089 2 C s
188 -11.095862 7 C s 44 -10.296146 2 C px
102 10.190241 4 C px 45 -9.201861 2 C py
Vector 74 Occ=0.000000D+00 E= 1.857083D-01
MO Center= -1.9D-01, 4.3D-01, -3.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.927078 4 C s 43 -19.891880 2 C s
73 -16.969391 3 C px 217 -14.111373 8 N s
130 13.125538 5 C s 102 -10.884804 4 C px
72 -10.442396 3 C s 161 -10.442321 6 C py
132 8.289314 5 C py 159 7.175971 6 C s
Vector 75 Occ=0.000000D+00 E= 1.868481D-01
MO Center= 5.8D-02, 3.2D-01, -1.5D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 57.098693 4 C s 43 -47.809557 2 C s
45 -24.774579 2 C py 73 -21.931946 3 C px
72 20.755651 3 C s 74 -14.693110 3 C py
102 -13.350809 4 C px 131 11.420567 5 C px
159 -10.995600 6 C s 188 -10.888164 7 C s
Vector 76 Occ=0.000000D+00 E= 1.988435D-01
MO Center= 1.9D-01, -7.3D-02, -3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.067699 2 C s 101 -12.333511 4 C s
102 10.737358 4 C px 217 -10.466986 8 N s
73 9.766839 3 C px 72 8.170849 3 C s
130 -6.695208 5 C s 161 -5.780279 6 C py
74 5.749939 3 C py 275 3.537868 10 O s
Vector 77 Occ=0.000000D+00 E= 2.064220D-01
MO Center= -1.2D-02, -6.6D-01, 2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.388162 4 C s 43 -11.536145 2 C s
72 9.217179 3 C s 74 -6.893544 3 C py
130 -6.486577 5 C s 45 -6.025074 2 C py
159 -5.399589 6 C s 189 4.867612 7 C px
188 -4.520675 7 C s 44 -4.312188 2 C px
Vector 78 Occ=0.000000D+00 E= 2.095025D-01
MO Center= 4.5D-01, 3.9D-01, 2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.711380 3 C s 130 -13.663237 5 C s
217 -12.552748 8 N s 101 11.693241 4 C s
132 -10.439804 5 C py 103 -7.752488 4 C py
43 -6.994410 2 C s 159 -6.756579 6 C s
45 -6.500376 2 C py 102 6.156712 4 C px
Vector 79 Occ=0.000000D+00 E= 2.172768D-01
MO Center= -1.2D-04, 8.8D-01, 1.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 45.001577 3 C s 130 -33.049990 5 C s
102 27.059616 4 C px 43 19.974089 2 C s
132 -17.151065 5 C py 103 -15.771839 4 C py
73 15.680991 3 C px 159 -13.931993 6 C s
74 13.720205 3 C py 101 -11.306884 4 C s
Vector 80 Occ=0.000000D+00 E= 2.294383D-01
MO Center= -7.6D-01, 1.2D-01, 3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.753867 4 C s 43 -15.519937 2 C s
72 13.272627 3 C s 132 -10.891413 5 C py
73 -8.614197 3 C px 189 8.421281 7 C px
44 -6.638005 2 C px 45 -6.470869 2 C py
161 6.189697 6 C py 160 -5.950354 6 C px
Vector 81 Occ=0.000000D+00 E= 2.392400D-01
MO Center= -9.6D-01, 4.7D-01, -6.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 19.141381 4 C px 43 18.514986 2 C s
72 18.163960 3 C s 130 -15.968665 5 C s
73 15.585833 3 C px 132 -11.906973 5 C py
101 -11.262293 4 C s 343 -6.184371 14 H s
45 5.921348 2 C py 217 -4.997554 8 N s
Vector 82 Occ=0.000000D+00 E= 2.475198D-01
MO Center= -2.2D-01, -3.1D-01, -2.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 9.900916 6 C px 44 8.857503 2 C px
218 -8.823829 8 N px 246 7.704505 9 O s
189 -7.189642 7 C px 217 -6.001150 8 N s
102 5.720980 4 C px 275 -5.535068 10 O s
103 5.208509 4 C py 343 -5.125453 14 H s
Vector 83 Occ=0.000000D+00 E= 2.484216D-01
MO Center= -7.8D-01, 1.8D-01, 2.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 39.644188 2 C s 72 39.790164 3 C s
102 30.658377 4 C px 101 -29.987843 4 C s
130 -29.808155 5 C s 73 28.980431 3 C px
132 -19.621121 5 C py 103 -15.964216 4 C py
74 14.267335 3 C py 190 -12.769828 7 C py
Vector 84 Occ=0.000000D+00 E= 2.543353D-01
MO Center= -2.4D-01, 8.0D-01, -5.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.976835 2 C s 101 -24.350558 4 C s
73 23.328804 3 C px 102 22.355659 4 C px
130 -18.764817 5 C s 72 17.845668 3 C s
45 9.877515 2 C py 132 -6.895022 5 C py
74 5.731892 3 C py 103 -5.748357 4 C py
Vector 85 Occ=0.000000D+00 E= 2.606167D-01
MO Center= -2.2D-01, 4.9D-01, -1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 56.286174 3 C s 130 -36.970107 5 C s
132 -29.756552 5 C py 101 29.208345 4 C s
102 22.071346 4 C px 159 -21.264960 6 C s
45 -14.420464 2 C py 188 -13.974885 7 C s
43 -11.776552 2 C s 160 -10.458725 6 C px
Vector 86 Occ=0.000000D+00 E= 2.708457D-01
MO Center= 1.0D+00, 4.9D-01, -3.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 6.310248 5 C pz 162 -5.171811 6 C pz
46 -3.960889 2 C pz 72 3.605469 3 C s
191 3.613880 7 C pz 101 3.572382 4 C s
104 -3.470233 4 C pz 132 -3.201461 5 C py
44 3.148508 2 C px 217 2.854441 8 N s
Vector 87 Occ=0.000000D+00 E= 2.758420D-01
MO Center= 1.1D+00, -7.7D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.772318 2 C s 101 -24.330635 4 C s
102 18.570144 4 C px 72 17.552904 3 C s
130 -17.033138 5 C s 73 16.875414 3 C px
217 11.694656 8 N s 74 9.795712 3 C py
103 -8.611127 4 C py 159 -7.342400 6 C s
Vector 88 Occ=0.000000D+00 E= 2.860876D-01
MO Center= 3.0D-01, -6.2D-01, 4.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -13.960810 4 C s 43 13.204022 2 C s
74 10.929508 3 C py 217 -7.142894 8 N s
219 -6.671680 8 N py 102 6.120032 4 C px
162 -5.577994 6 C pz 246 5.450751 9 O s
159 5.308486 6 C s 333 -5.030603 13 H s
Vector 89 Occ=0.000000D+00 E= 2.918775D-01
MO Center= 2.2D-01, 6.3D-01, -6.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 12.587331 4 C py 343 -8.889357 14 H s
102 7.823611 4 C px 161 6.500150 6 C py
43 5.290244 2 C s 44 5.311961 2 C px
162 5.087131 6 C pz 132 -4.879935 5 C py
97 4.543529 4 C s 188 4.545592 7 C s
Vector 90 Occ=0.000000D+00 E= 2.973513D-01
MO Center= -4.0D-01, -3.1D-01, -9.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.290993 3 C s 101 13.248124 4 C s
45 -13.057893 2 C py 43 -12.778628 2 C s
190 10.417338 7 C py 103 -9.930513 4 C py
130 -8.585721 5 C s 189 6.669886 7 C px
73 -6.447120 3 C px 74 6.381754 3 C py
Vector 91 Occ=0.000000D+00 E= 2.979280D-01
MO Center= -2.5D-01, 4.4D-01, 2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.102490 4 C s 72 22.351191 3 C s
43 -21.450897 2 C s 130 -15.457989 5 C s
45 -13.609829 2 C py 132 -13.618781 5 C py
159 -11.155096 6 C s 188 -10.281338 7 C s
44 -5.850378 2 C px 189 5.642507 7 C px
Vector 92 Occ=0.000000D+00 E= 3.065857D-01
MO Center= 5.0D-01, -5.7D-01, -3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.553982 2 C s 101 -19.792420 4 C s
73 16.075022 3 C px 102 15.143685 4 C px
72 13.626692 3 C s 130 -10.552277 5 C s
45 9.522500 2 C py 190 -8.826995 7 C py
132 -8.293314 5 C py 103 -7.263194 4 C py
Vector 93 Occ=0.000000D+00 E= 3.146655D-01
MO Center= 2.7D-01, -3.4D-01, -1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.382716 3 C s 101 24.010268 4 C s
130 -24.060964 5 C s 132 -18.119026 5 C py
159 -16.600435 6 C s 160 -14.445094 6 C px
43 -12.562849 2 C s 74 -11.883733 3 C py
189 11.279910 7 C px 44 -10.137028 2 C px
Vector 94 Occ=0.000000D+00 E= 3.199324D-01
MO Center= -8.5D-02, -2.1D-01, 4.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.989405 2 C s 101 -12.218712 4 C s
73 10.178357 3 C px 130 -7.914384 5 C s
45 7.873757 2 C py 102 6.629194 4 C px
131 5.801158 5 C px 14 -5.601898 1 O s
132 -5.616766 5 C py 72 5.203781 3 C s
Vector 95 Occ=0.000000D+00 E= 3.268030D-01
MO Center= 7.8D-01, -6.3D-01, -1.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 24.423107 3 C s 132 -18.694794 5 C py
130 -16.952889 5 C s 102 12.728648 4 C px
159 -10.683402 6 C s 161 9.992110 6 C py
73 7.907965 3 C px 190 -6.488319 7 C py
131 5.995692 5 C px 188 -5.419440 7 C s
Vector 96 Occ=0.000000D+00 E= 3.290926D-01
MO Center= -7.6D-01, -2.7D-01, 1.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.951620 3 C s 73 7.049885 3 C px
14 -6.507103 1 O s 43 6.274325 2 C s
130 -5.785765 5 C s 132 -5.549403 5 C py
304 -5.248490 11 O s 102 4.599385 4 C px
44 -4.108883 2 C px 219 3.639684 8 N py
Vector 97 Occ=0.000000D+00 E= 3.469300D-01
MO Center= 7.0D-01, -2.0D-01, -9.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.820536 2 C s 102 18.834980 4 C px
72 18.292355 3 C s 101 -15.055837 4 C s
130 -14.580336 5 C s 73 12.027823 3 C px
132 -11.471444 5 C py 131 -9.683656 5 C px
189 -9.054205 7 C px 160 8.508785 6 C px
Vector 98 Occ=0.000000D+00 E= 3.477308D-01
MO Center= -2.8D-01, -7.5D-01, 4.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 41.804239 4 C s 72 38.539984 3 C s
43 -30.547435 2 C s 130 -23.636480 5 C s
45 -18.274923 2 C py 159 -17.643955 6 C s
132 -16.857528 5 C py 188 -12.916530 7 C s
160 -11.123812 6 C px 189 9.990140 7 C px
Vector 99 Occ=0.000000D+00 E= 3.530189D-01
MO Center= -6.7D-02, -5.6D-01, 2.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.519071 3 C s 130 -23.072047 5 C s
132 -18.801170 5 C py 101 15.446752 4 C s
102 14.248323 4 C px 159 -12.489793 6 C s
189 11.068341 7 C px 160 -9.723491 6 C px
44 -7.540376 2 C px 188 -7.540391 7 C s
Vector 100 Occ=0.000000D+00 E= 3.619005D-01
MO Center= 8.0D-01, -9.0D-01, -3.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.747602 3 C s 130 -15.377584 5 C s
102 13.168090 4 C px 132 -10.868074 5 C py
73 9.652644 3 C px 217 -9.217833 8 N s
43 7.954957 2 C s 159 -6.542396 6 C s
189 5.757076 7 C px 246 5.051145 9 O s
Vector 101 Occ=0.000000D+00 E= 3.842776D-01
MO Center= 9.1D-01, -1.5D-01, -8.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.021982 2 C s 101 -19.399146 4 C s
217 -18.121480 8 N s 102 15.536839 4 C px
72 15.453961 3 C s 73 15.131635 3 C px
130 -14.368327 5 C s 275 10.884938 10 O s
304 10.615011 11 O s 131 -9.289040 5 C px
Vector 102 Occ=0.000000D+00 E= 3.867004D-01
MO Center= -9.2D-01, 4.3D-02, 1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.670291 3 C s 130 -23.056110 5 C s
217 19.880009 8 N s 73 19.435412 3 C px
43 19.139409 2 C s 102 16.812224 4 C px
160 -15.203713 6 C px 44 -14.945310 2 C px
132 -14.903567 5 C py 189 13.540013 7 C px
Vector 103 Occ=0.000000D+00 E= 4.106045D-01
MO Center= -2.0D-01, 1.2D+00, 1.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.365078 3 C s 101 17.277765 4 C s
217 15.328220 8 N s 43 -12.232634 2 C s
130 -11.308127 5 C s 132 -10.163290 5 C py
159 -7.964540 6 C s 275 -7.939407 10 O s
45 -7.349198 2 C py 188 -6.542404 7 C s
Vector 104 Occ=0.000000D+00 E= 4.277201D-01
MO Center= -5.4D-02, 2.7D-01, -2.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 27.459495 8 N s 161 13.707455 6 C py
246 -11.202919 9 O s 160 -10.787601 6 C px
159 -6.578786 6 C s 275 -6.596169 10 O s
184 -6.098746 7 C s 155 -6.024845 6 C s
132 -5.754682 5 C py 130 -5.626786 5 C s
Vector 105 Occ=0.000000D+00 E= 4.331447D-01
MO Center= -8.5D-01, 1.0D+00, 1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.817785 3 C s 43 -9.207665 2 C s
101 8.881290 4 C s 130 -8.604289 5 C s
45 -7.938345 2 C py 103 -7.599847 4 C py
68 -7.256591 3 C s 44 7.145379 2 C px
14 6.995609 1 O s 73 -6.933649 3 C px
Vector 106 Occ=0.000000D+00 E= 4.400108D-01
MO Center= -3.1D-01, 1.0D+00, 8.9D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 9.293887 8 N s 246 -6.554076 9 O s
160 -6.138391 6 C px 101 5.995330 4 C s
161 5.409148 6 C py 218 4.650741 8 N px
190 -4.587030 7 C py 72 4.172184 3 C s
184 -3.759044 7 C s 43 -3.694484 2 C s
Vector 107 Occ=0.000000D+00 E= 4.456902D-01
MO Center= -3.6D-01, 8.7D-01, 1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.668169 4 C s 304 8.428102 11 O s
72 7.565271 3 C s 43 -7.434906 2 C s
74 -7.323739 3 C py 184 7.202907 7 C s
130 -7.063423 5 C s 246 7.026812 9 O s
97 -6.716216 4 C s 188 -6.438733 7 C s
Vector 108 Occ=0.000000D+00 E= 4.623875D-01
MO Center= 3.8D-01, 4.3D-01, -2.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.587364 4 C s 72 15.897753 3 C s
43 -14.299853 2 C s 132 -9.374456 5 C py
217 9.242312 8 N s 45 -8.638851 2 C py
130 -8.242961 5 C s 159 -6.924881 6 C s
73 -5.587478 3 C px 188 -5.225179 7 C s
Vector 109 Occ=0.000000D+00 E= 4.670246D-01
MO Center= 7.5D-01, -1.6D+00, -4.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 21.858878 9 O s 275 -21.550451 10 O s
218 -13.863174 8 N px 220 12.850749 8 N pz
72 12.304496 3 C s 132 -7.642273 5 C py
219 -7.163172 8 N py 162 -5.558562 6 C pz
102 5.463215 4 C px 184 -5.420023 7 C s
Vector 110 Occ=0.000000D+00 E= 4.703704D-01
MO Center= -5.2D-01, 1.4D+00, 6.4D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.751093 9 O s 160 3.612596 6 C px
72 -3.313011 3 C s 189 -3.310600 7 C px
217 -3.250531 8 N s 218 -3.109800 8 N px
130 3.016442 5 C s 44 2.853568 2 C px
162 -2.700939 6 C pz 159 2.237514 6 C s
Vector 111 Occ=0.000000D+00 E= 4.877861D-01
MO Center= -1.2D+00, 8.1D-01, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.348624 3 C s 130 -22.610846 5 C s
102 17.008796 4 C px 132 -16.395991 5 C py
159 -11.007815 6 C s 73 10.917898 3 C px
44 -6.963214 2 C px 14 -6.767865 1 O s
188 -6.447768 7 C s 101 6.405900 4 C s
Vector 112 Occ=0.000000D+00 E= 4.978474D-01
MO Center= -2.0D-01, 3.3D-01, -1.5D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.750401 3 C s 101 14.362592 4 C s
130 -11.237134 5 C s 43 -9.864545 2 C s
132 -9.840267 5 C py 155 -9.166530 6 C s
159 -7.405515 6 C s 188 -6.077666 7 C s
45 -5.665579 2 C py 189 5.134043 7 C px
Vector 113 Occ=0.000000D+00 E= 5.037139D-01
MO Center= -3.1D-01, 9.2D-01, 1.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.181179 3 C s 101 8.704252 4 C s
217 8.532442 8 N s 130 -7.238394 5 C s
132 -7.225511 5 C py 43 -6.735490 2 C s
159 -6.311290 6 C s 155 -6.179098 6 C s
161 5.323462 6 C py 275 -5.228508 10 O s
Vector 114 Occ=0.000000D+00 E= 5.128902D-01
MO Center= -1.6D-02, 1.2D+00, -6.1D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.754321 2 C s 101 -19.605115 4 C s
73 11.109761 3 C px 102 10.786672 4 C px
74 8.809671 3 C py 39 8.584060 2 C s
45 8.530743 2 C py 126 -7.691285 5 C s
72 7.155646 3 C s 130 -6.246373 5 C s
Vector 115 Occ=0.000000D+00 E= 5.176582D-01
MO Center= 2.5D-01, 7.1D-01, 1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -24.381983 4 C s 43 23.910379 2 C s
73 11.981894 3 C px 45 10.001546 2 C py
102 9.789888 4 C px 74 8.885206 3 C py
155 6.504435 6 C s 126 -5.955996 5 C s
188 5.383713 7 C s 246 -4.602279 9 O s
Vector 116 Occ=0.000000D+00 E= 5.239867D-01
MO Center= -1.5D+00, 6.9D-01, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.935551 3 C s 130 -25.794928 5 C s
102 21.227325 4 C px 73 16.954004 3 C px
132 -16.872783 5 C py 43 16.114230 2 C s
159 -11.540862 6 C s 101 -10.115469 4 C s
103 -9.259079 4 C py 126 -7.792259 5 C s
Vector 117 Occ=0.000000D+00 E= 5.392636D-01
MO Center= -5.5D-01, 7.2D-01, 7.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.687001 3 C s 130 -24.747665 5 C s
102 17.142343 4 C px 73 15.398414 3 C px
132 -14.797606 5 C py 159 -12.328734 6 C s
43 12.128560 2 C s 103 -8.525248 4 C py
126 8.366118 5 C s 68 -7.204655 3 C s
Vector 118 Occ=0.000000D+00 E= 5.479162D-01
MO Center= -7.8D-01, 1.1D+00, 1.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 10.244088 4 C px 43 8.788585 2 C s
132 -6.647377 5 C py 72 6.278725 3 C s
101 -6.140260 4 C s 161 6.142906 6 C py
39 -5.609416 2 C s 130 -5.307625 5 C s
73 4.321378 3 C px 343 -4.289956 14 H s
Vector 119 Occ=0.000000D+00 E= 5.542303D-01
MO Center= -1.3D-01, 1.1D+00, -2.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 11.702867 4 C px 43 10.465906 2 C s
101 -7.744953 4 C s 217 7.764415 8 N s
132 -7.006061 5 C py 72 6.467603 3 C s
161 6.471585 6 C py 130 -5.690434 5 C s
39 -5.647637 2 C s 155 -5.210281 6 C s
Vector 120 Occ=0.000000D+00 E= 5.686884D-01
MO Center= -4.4D-01, 1.2D+00, 2.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.568580 8 N s 43 4.325442 2 C s
101 -3.948810 4 C s 155 -3.890969 6 C s
97 3.637879 4 C s 161 3.555134 6 C py
45 2.707758 2 C py 102 2.682094 4 C px
104 -2.550875 4 C pz 246 -2.454329 9 O s
Vector 121 Occ=0.000000D+00 E= 5.813251D-01
MO Center= -2.9D-01, 4.5D-01, 2.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.741179 8 N s 68 8.169344 3 C s
39 -7.253458 2 C s 246 -5.415022 9 O s
161 5.194452 6 C py 74 3.936340 3 C py
101 -3.756077 4 C s 160 -2.646744 6 C px
185 -2.634563 7 C px 213 -2.348251 8 N s
Vector 122 Occ=0.000000D+00 E= 5.910191D-01
MO Center= -7.1D-02, 1.3D+00, 2.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.536791 4 C s 43 -14.650272 2 C s
74 -10.587964 3 C py 103 9.559897 4 C py
73 -7.817126 3 C px 97 7.561786 4 C s
132 -7.315250 5 C py 126 -7.096603 5 C s
68 -6.657320 3 C s 342 -6.160681 14 H s
Vector 123 Occ=0.000000D+00 E= 5.943932D-01
MO Center= -5.3D-01, 7.7D-01, 2.0D-03, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.414151 2 C s 101 -11.901621 4 C s
73 10.463037 3 C px 45 7.805226 2 C py
190 -7.131151 7 C py 68 -6.827843 3 C s
184 5.679118 7 C s 189 -4.236250 7 C px
352 -3.945916 15 H s 353 -3.843424 15 H s
Vector 124 Occ=0.000000D+00 E= 6.069213D-01
MO Center= -6.0D-01, 1.0D+00, 2.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.851150 2 C s 101 -22.384537 4 C s
73 13.520041 3 C px 97 12.518886 4 C s
45 12.000121 2 C py 102 10.170582 4 C px
184 8.656405 7 C s 189 -6.890365 7 C px
68 -6.688125 3 C s 39 -5.571977 2 C s
Vector 125 Occ=0.000000D+00 E= 6.175980D-01
MO Center= -4.4D-01, 1.1D+00, 4.5D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.180796 3 C s 102 14.145819 4 C px
43 12.917900 2 C s 130 -12.320640 5 C s
97 12.198091 4 C s 101 -9.657468 4 C s
74 8.981911 3 C py 132 -7.906834 5 C py
217 -6.667365 8 N s 73 6.401971 3 C px
Vector 126 Occ=0.000000D+00 E= 6.234157D-01
MO Center= -3.0D-01, 1.2D+00, -2.4D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.715369 5 C s 39 12.894639 2 C s
217 10.440144 8 N s 155 -9.922736 6 C s
43 8.319713 2 C s 72 7.760968 3 C s
68 -7.260792 3 C s 101 -6.850175 4 C s
102 6.720672 4 C px 130 -5.833922 5 C s
Vector 127 Occ=0.000000D+00 E= 6.265182D-01
MO Center= -7.7D-01, 5.9D-01, 7.2D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.963565 5 C s 72 6.094569 3 C s
39 5.211061 2 C s 275 -4.979373 10 O s
155 -4.444321 6 C s 68 -4.265792 3 C s
218 -3.737210 8 N px 103 -3.675564 4 C py
246 3.662022 9 O s 130 -3.625976 5 C s
Vector 128 Occ=0.000000D+00 E= 6.425287D-01
MO Center= -3.0D-01, 6.8D-01, 9.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.914810 2 C s 101 -9.633298 4 C s
39 9.486462 2 C s 45 8.392757 2 C py
103 7.332103 4 C py 190 -6.801044 7 C py
102 6.295120 4 C px 126 6.220760 5 C s
161 6.138978 6 C py 72 -6.038609 3 C s
Vector 129 Occ=0.000000D+00 E= 6.426880D-01
MO Center= -6.5D-01, 3.1D-01, -1.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.158134 6 C s 68 -5.493748 3 C s
184 4.987540 7 C s 213 -4.252100 8 N s
128 4.147767 5 C py 97 -4.000087 4 C s
217 -3.766980 8 N s 126 3.294224 5 C s
41 3.256350 2 C py 185 -3.058251 7 C px
Vector 130 Occ=0.000000D+00 E= 6.683435D-01
MO Center= -5.6D-01, 1.1D-01, 1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -7.914712 8 N s 155 7.311740 6 C s
72 -6.617543 3 C s 39 -5.432906 2 C s
132 4.635090 5 C py 130 4.587938 5 C s
102 -4.225450 4 C px 161 -4.197743 6 C py
275 4.103986 10 O s 97 -3.154510 4 C s
Vector 131 Occ=0.000000D+00 E= 6.862748D-01
MO Center= 1.1D+00, 2.8D-01, -9.8D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.170669 5 C s 101 6.771720 4 C s
97 -6.373472 4 C s 213 5.713756 8 N s
43 -5.115969 2 C s 184 -4.125457 7 C s
217 -3.780114 8 N s 68 3.228278 3 C s
161 -3.103657 6 C py 74 -3.043362 3 C py
Vector 132 Occ=0.000000D+00 E= 6.897753D-01
MO Center= 3.0D-01, 5.0D-01, 9.4D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.299315 3 C s 126 -13.051696 5 C s
43 11.774623 2 C s 68 -11.229978 3 C s
97 10.817488 4 C s 130 -9.232774 5 C s
101 -8.977598 4 C s 102 8.747261 4 C px
73 7.785165 3 C px 132 -7.719551 5 C py
Vector 133 Occ=0.000000D+00 E= 7.051029D-01
MO Center= -3.3D-01, 5.9D-01, 2.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -9.892722 7 C s 39 9.567133 2 C s
72 -8.799987 3 C s 155 8.073957 6 C s
101 -7.732616 4 C s 130 7.189223 5 C s
43 5.501501 2 C s 132 5.389685 5 C py
213 -5.315021 8 N s 97 4.838214 4 C s
Vector 134 Occ=0.000000D+00 E= 7.168498D-01
MO Center= -3.7D-01, -4.0D-01, -1.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.158366 6 C s 184 -10.782779 7 C s
39 8.799466 2 C s 213 6.797859 8 N s
101 6.368282 4 C s 217 -4.842279 8 N s
43 -4.556922 2 C s 73 -3.958955 3 C px
185 -3.845805 7 C px 68 -3.732107 3 C s
Vector 135 Occ=0.000000D+00 E= 7.330449D-01
MO Center= -5.8D-01, 5.9D-01, -8.0D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.100058 4 C s 43 -2.527756 2 C s
73 -1.676867 3 C px 39 1.476592 2 C s
246 1.392112 9 O s 45 -1.364768 2 C py
187 1.368218 7 C pz 275 -1.300931 10 O s
158 -1.290244 6 C pz 220 1.210823 8 N pz
Vector 136 Occ=0.000000D+00 E= 7.442466D-01
MO Center= -1.1D+00, 8.6D-01, 3.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.508696 4 C s 184 -7.391121 7 C s
43 -6.728890 2 C s 155 6.062664 6 C s
39 5.359782 2 C s 73 -3.502913 3 C px
45 -3.325325 2 C py 102 -2.986584 4 C px
185 -2.825594 7 C px 74 -2.806602 3 C py
Vector 137 Occ=0.000000D+00 E= 7.642591D-01
MO Center= -7.2D-03, 1.9D-01, 5.0D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.269422 7 C s 39 -6.412394 2 C s
213 5.270129 8 N s 155 -4.372730 6 C s
101 -3.235330 4 C s 43 3.180541 2 C s
156 3.154218 6 C px 128 2.696637 5 C py
74 2.672595 3 C py 14 2.589642 1 O s
Vector 138 Occ=0.000000D+00 E= 7.769026D-01
MO Center= -6.7D-01, 1.4D+00, 1.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.336687 2 C py 128 -8.999267 5 C py
69 8.379666 3 C px 184 7.209026 7 C s
98 7.024507 4 C px 68 -6.399258 3 C s
185 -6.354381 7 C px 70 6.077186 3 C py
99 -5.925172 4 C py 43 -5.680981 2 C s
Vector 139 Occ=0.000000D+00 E= 7.886924D-01
MO Center= 8.8D-02, 5.5D-01, -4.0D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.165056 7 C s 41 7.182340 2 C py
72 -6.192616 3 C s 157 -5.769270 6 C py
126 5.474688 5 C s 155 -4.938668 6 C s
132 4.446154 5 C py 69 3.992173 3 C px
102 -3.922010 4 C px 39 -3.802364 2 C s
Vector 140 Occ=0.000000D+00 E= 8.030943D-01
MO Center= 2.7D-01, 2.9D-01, 2.1D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.182558 3 C s 130 -9.336804 5 C s
68 -7.109086 3 C s 102 6.917068 4 C px
132 -6.750306 5 C py 155 5.450478 6 C s
101 5.026577 4 C s 159 -4.755368 6 C s
217 -4.093350 8 N s 14 3.945868 1 O s
Vector 141 Occ=0.000000D+00 E= 8.087015D-01
MO Center= -1.9D-01, -2.1D-01, -1.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.994566 8 N s 126 -6.903768 5 C s
72 -6.421505 3 C s 184 -5.053124 7 C s
41 -4.810719 2 C py 157 4.713127 6 C py
130 4.605999 5 C s 68 4.216361 3 C s
102 -3.920602 4 C px 39 3.863777 2 C s
Vector 142 Occ=0.000000D+00 E= 8.239940D-01
MO Center= 5.2D-01, -6.5D-01, -2.1D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.148854 3 C s 102 6.976025 4 C px
132 -6.939769 5 C py 126 -6.689331 5 C s
217 -6.435620 8 N s 157 5.846066 6 C py
213 4.946997 8 N s 155 4.522710 6 C s
130 -4.497130 5 C s 128 4.473327 5 C py
Vector 143 Occ=0.000000D+00 E= 8.529987D-01
MO Center= -2.7D-02, 2.4D-01, -9.6D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.869310 7 C s 156 11.669030 6 C px
128 8.776841 5 C py 97 -7.617058 4 C s
72 -7.226546 3 C s 185 6.390847 7 C px
213 -6.096436 8 N s 132 4.808064 5 C py
40 -4.663316 2 C px 101 -4.589177 4 C s
Vector 144 Occ=0.000000D+00 E= 8.707183D-01
MO Center= -8.5D-02, 4.4D-01, -1.1D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.684470 3 C s 130 -11.198568 5 C s
132 -8.728877 5 C py 102 6.300219 4 C px
159 -6.268934 6 C s 157 -4.729706 6 C py
127 -4.688051 5 C px 101 4.544553 4 C s
160 -4.466299 6 C px 73 4.396388 3 C px
Vector 145 Occ=0.000000D+00 E= 8.767088D-01
MO Center= -4.9D-02, -4.6D-01, 2.7D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.087925 8 N s 275 -5.813150 10 O s
189 -5.740439 7 C px 184 -5.590273 7 C s
73 -5.007271 3 C px 43 -4.818108 2 C s
44 4.347878 2 C px 101 4.065052 4 C s
155 4.075454 6 C s 160 3.964648 6 C px
Vector 146 Occ=0.000000D+00 E= 9.046329D-01
MO Center= -1.2D-01, 3.4D-01, 1.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.298855 7 C s 43 7.955409 2 C s
156 7.609783 6 C px 97 -7.244571 4 C s
304 7.105616 11 O s 101 -6.516863 4 C s
102 6.306909 4 C px 73 6.260729 3 C px
130 -6.095314 5 C s 127 -5.833333 5 C px
Vector 147 Occ=0.000000D+00 E= 9.136377D-01
MO Center= -2.0D-01, 5.5D-01, 2.5D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.641519 3 C s 101 15.294411 4 C s
130 -11.715518 5 C s 43 -11.550298 2 C s
132 -8.491687 5 C py 159 -7.994286 6 C s
40 7.855148 2 C px 14 7.336403 1 O s
45 -6.947012 2 C py 188 -6.289934 7 C s
Vector 148 Occ=0.000000D+00 E= 9.287820D-01
MO Center= 1.2D-01, -1.7D-02, 1.4D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.540194 3 C s 155 -7.174561 6 C s
130 -6.108145 5 C s 128 -5.831225 5 C py
132 -5.449944 5 C py 97 5.176737 4 C s
68 -5.003137 3 C s 102 4.547843 4 C px
41 3.308318 2 C py 214 -3.308302 8 N px
Vector 149 Occ=0.000000D+00 E= 9.397403D-01
MO Center= -7.9D-01, 7.5D-01, 8.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.938595 2 C s 101 -9.639927 4 C s
45 5.618207 2 C py 73 5.501714 3 C px
184 5.032221 7 C s 213 4.916752 8 N s
14 -4.289279 1 O s 40 -3.802448 2 C px
157 3.355297 6 C py 102 3.330681 4 C px
Vector 150 Occ=0.000000D+00 E= 9.689407D-01
MO Center= -1.3D-01, 6.6D-01, 1.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 5.907443 6 C py 213 5.550596 8 N s
68 5.015448 3 C s 101 -4.466080 4 C s
43 4.409088 2 C s 97 -4.061425 4 C s
70 -3.286639 3 C py 304 -3.259322 11 O s
128 2.940118 5 C py 14 -2.734254 1 O s
Vector 151 Occ=0.000000D+00 E= 9.975833D-01
MO Center= -1.5D-01, 8.0D-02, -7.0D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.922609 3 C s 126 7.367966 5 C s
130 -6.568844 5 C s 157 -6.041111 6 C py
97 -5.864092 4 C s 68 5.657118 3 C s
155 -5.334407 6 C s 101 5.079703 4 C s
132 -4.426964 5 C py 39 -3.950296 2 C s
Vector 152 Occ=0.000000D+00 E= 1.016376D+00
MO Center= 8.6D-01, 1.3D-02, -3.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.938440 6 C s 157 6.961890 6 C py
128 6.569502 5 C py 101 5.529219 4 C s
304 -5.477520 11 O s 126 -5.120294 5 C s
131 5.022203 5 C px 97 -4.849179 4 C s
43 -4.290802 2 C s 214 -4.009164 8 N px
Vector 153 Occ=0.000000D+00 E= 1.021160D+00
MO Center= -6.0D-01, -3.0D-01, 1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -6.265191 6 C px 72 6.228435 3 C s
126 6.098309 5 C s 155 -5.408075 6 C s
128 -5.358134 5 C py 157 -4.759917 6 C py
130 -4.540603 5 C s 275 4.531256 10 O s
213 -4.433884 8 N s 185 -3.748962 7 C px
Vector 154 Occ=0.000000D+00 E= 1.021887D+00
MO Center= 3.8D-01, -6.2D-02, -1.8D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.478919 6 C s 39 10.473861 2 C s
68 -10.227227 3 C s 72 -8.985584 3 C s
97 8.288669 4 C s 130 7.312462 5 C s
132 5.682956 5 C py 102 -5.566554 4 C px
70 4.777212 3 C py 184 -4.592739 7 C s
Vector 155 Occ=0.000000D+00 E= 1.024679D+00
MO Center= -1.4D+00, 1.4D-01, 6.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.781338 3 C s 97 -10.746444 4 C s
68 9.399605 3 C s 130 -8.531574 5 C s
14 -6.831139 1 O s 44 -6.172344 2 C px
132 -5.743547 5 C py 102 5.662202 4 C px
73 4.244831 3 C px 184 4.071144 7 C s
Vector 156 Occ=0.000000D+00 E= 1.039324D+00
MO Center= 5.3D-01, 5.8D-02, -1.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.848213 3 C s 101 15.537001 4 C s
130 -13.490884 5 C s 132 -10.638368 5 C py
184 -10.374067 7 C s 126 9.885287 5 C s
43 -9.526501 2 C s 159 -9.448471 6 C s
45 -7.521949 2 C py 188 -6.528255 7 C s
Vector 157 Occ=0.000000D+00 E= 1.049139D+00
MO Center= 4.2D-01, 8.8D-02, -8.6D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -24.146647 5 C s 97 22.879720 4 C s
68 -20.585351 3 C s 39 16.697609 2 C s
155 15.428509 6 C s 184 -10.839919 7 C s
99 -9.498486 4 C py 127 8.953821 5 C px
43 8.680858 2 C s 70 7.976091 3 C py
Vector 158 Occ=0.000000D+00 E= 1.054067D+00
MO Center= 5.6D-01, -5.6D-02, -6.9D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.959911 3 C s 130 -11.076981 5 C s
132 -9.516602 5 C py 102 7.949293 4 C px
159 -6.716160 6 C s 217 6.165655 8 N s
213 5.847280 8 N s 126 -5.435774 5 C s
68 -5.408274 3 C s 246 -4.696058 9 O s
Vector 159 Occ=0.000000D+00 E= 1.059712D+00
MO Center= 2.8D-01, -5.9D-01, -7.9D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.274079 2 C s 155 14.502510 6 C s
68 -12.422514 3 C s 184 -11.833913 7 C s
126 -11.002647 5 C s 97 10.828688 4 C s
72 7.889902 3 C s 186 -5.818639 7 C py
40 5.636892 2 C px 70 5.534284 3 C py
Vector 160 Occ=0.000000D+00 E= 1.069570D+00
MO Center= -1.4D+00, 5.8D-02, 3.3D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.731105 3 C s 155 7.188570 6 C s
130 -6.255960 5 C s 132 -5.583975 5 C py
126 -5.360089 5 C s 101 4.524421 4 C s
159 -4.187415 6 C s 102 3.246555 4 C px
157 2.691327 6 C py 217 2.668207 8 N s
Vector 161 Occ=0.000000D+00 E= 1.072279D+00
MO Center= -1.6D-01, 4.2D-02, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.682440 4 C s 39 10.769099 2 C s
68 -9.548509 3 C s 126 -8.985872 5 C s
184 -8.499464 7 C s 101 6.071688 4 C s
99 -4.697322 4 C py 45 -4.092997 2 C py
69 -4.070476 3 C px 186 -4.018996 7 C py
Vector 162 Occ=0.000000D+00 E= 1.080701D+00
MO Center= -1.5D-01, -3.2D-01, 2.4D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 20.652250 5 C s 155 -20.041172 6 C s
184 17.627872 7 C s 39 -14.036234 2 C s
68 10.272473 3 C s 157 -10.272600 6 C py
186 8.061015 7 C py 127 -5.548542 5 C px
97 -5.014671 4 C s 40 -4.975482 2 C px
Vector 163 Occ=0.000000D+00 E= 1.092311D+00
MO Center= -8.2D-01, 3.1D-01, 1.2D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.735111 3 C s 39 -7.998990 2 C s
97 -7.936768 4 C s 130 -7.415672 5 C s
132 -5.610225 5 C py 126 5.232689 5 C s
101 5.181973 4 C s 185 -4.280665 7 C px
159 -4.224675 6 C s 68 -3.768895 3 C s
Vector 164 Occ=0.000000D+00 E= 1.098131D+00
MO Center= 1.0D+00, -7.8D-01, -7.9D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.355292 10 O s 72 -6.582854 3 C s
217 -4.989029 8 N s 246 -4.916263 9 O s
132 4.357010 5 C py 220 -4.185558 8 N pz
130 3.998952 5 C s 219 3.913310 8 N py
214 3.704638 8 N px 39 3.450870 2 C s
Vector 165 Occ=0.000000D+00 E= 1.108526D+00
MO Center= -5.8D-01, 4.5D-01, 2.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 19.645404 7 C s 72 11.485401 3 C s
217 -10.863557 8 N s 101 10.368491 4 C s
97 -9.182183 4 C s 186 8.544923 7 C py
126 8.068428 5 C s 39 -7.856840 2 C s
157 -7.823312 6 C py 155 -7.731449 6 C s
Vector 166 Occ=0.000000D+00 E= 1.114722D+00
MO Center= 1.0D-01, 2.2D-01, 1.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.235164 5 C s 43 7.935235 2 C s
101 -7.955752 4 C s 155 -5.392284 6 C s
73 4.786544 3 C px 39 -4.691728 2 C s
157 -4.103225 6 C py 45 3.795203 2 C py
68 3.170343 3 C s 128 -2.981401 5 C py
Vector 167 Occ=0.000000D+00 E= 1.127658D+00
MO Center= -1.4D-01, -7.9D-03, -2.3D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 17.872907 7 C s 68 14.372630 3 C s
155 -10.236122 6 C s 39 -9.743105 2 C s
97 -9.067100 4 C s 101 -8.002154 4 C s
43 7.558196 2 C s 156 7.193390 6 C px
127 -6.620324 5 C px 217 -6.268592 8 N s
Vector 168 Occ=0.000000D+00 E= 1.132365D+00
MO Center= 5.5D-01, 4.0D-01, -2.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -11.326859 4 C s 43 10.966157 2 C s
97 -10.237633 4 C s 68 8.748136 3 C s
217 -8.199472 8 N s 73 6.269792 3 C px
128 5.209065 5 C py 99 5.049057 4 C py
45 4.897856 2 C py 102 4.888312 4 C px
Vector 169 Occ=0.000000D+00 E= 1.149758D+00
MO Center= -3.2D-01, 9.3D-02, -1.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.860816 4 C s 184 -8.924716 7 C s
39 -7.273616 2 C s 101 -6.088050 4 C s
43 5.915768 2 C s 155 5.805291 6 C s
69 -5.291029 3 C px 185 -5.019591 7 C px
10 4.200563 1 O s 275 3.705062 10 O s
Vector 170 Occ=0.000000D+00 E= 1.156923D+00
MO Center= 2.1D-01, -2.2D-01, -1.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 18.034938 7 C s 97 -15.665099 4 C s
126 14.801987 5 C s 39 -13.703664 2 C s
155 -13.558853 6 C s 217 11.735069 8 N s
72 10.084060 3 C s 40 -9.688467 2 C px
246 -9.607203 9 O s 68 9.541403 3 C s
Vector 171 Occ=0.000000D+00 E= 1.163419D+00
MO Center= -4.5D-01, 2.6D-01, 2.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.178565 3 C s 184 10.990596 7 C s
97 -10.727437 4 C s 101 6.951842 4 C s
155 -6.639316 6 C s 40 -5.868403 2 C px
43 -5.775964 2 C s 70 -4.605675 3 C py
156 4.069004 6 C px 44 -3.696531 2 C px
Vector 172 Occ=0.000000D+00 E= 1.182741D+00
MO Center= -5.7D-01, 5.5D-01, 4.5D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 9.890618 2 C px 10 8.389176 1 O s
72 -8.142619 3 C s 101 -7.214434 4 C s
126 -7.032186 5 C s 68 -6.594274 3 C s
300 5.714097 11 O s 70 5.550674 3 C py
127 -5.340968 5 C px 130 5.034047 5 C s
Vector 173 Occ=0.000000D+00 E= 1.190140D+00
MO Center= -2.2D-01, 1.2D+00, 8.9D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 20.332161 3 C s 155 -11.994902 6 C s
97 -9.723948 4 C s 184 9.359032 7 C s
98 6.698079 4 C px 39 -6.645733 2 C s
40 -5.445317 2 C px 70 -5.333492 3 C py
69 5.244316 3 C px 157 -5.123303 6 C py
Vector 174 Occ=0.000000D+00 E= 1.203787D+00
MO Center= 5.2D-01, -5.5D-01, -2.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.791268 5 C s 68 8.568690 3 C s
97 -8.590984 4 C s 275 -8.426977 10 O s
217 6.870828 8 N s 39 -6.171150 2 C s
127 -5.742939 5 C px 155 -5.087000 6 C s
99 5.028447 4 C py 219 -4.347226 8 N py
Vector 175 Occ=0.000000D+00 E= 1.209003D+00
MO Center= -5.6D-02, -2.2D-01, 9.3D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -11.644017 10 O s 126 -11.452170 5 C s
72 11.267634 3 C s 217 7.536211 8 N s
130 -7.368555 5 C s 132 -6.705566 5 C py
101 6.576702 4 C s 246 6.083827 9 O s
159 -5.801024 6 C s 68 -5.565540 3 C s
Vector 176 Occ=0.000000D+00 E= 1.220783D+00
MO Center= 5.6D-01, 1.4D-01, -1.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.853931 2 C s 217 -10.461105 8 N s
101 7.459563 4 C s 43 -6.025204 2 C s
275 5.914390 10 O s 184 -5.833523 7 C s
213 5.372115 8 N s 242 -4.688921 9 O s
271 -4.663332 10 O s 73 -4.107418 3 C px
Vector 177 Occ=0.000000D+00 E= 1.231058D+00
MO Center= 6.3D-01, -8.7D-01, -2.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 17.109673 9 O s 126 14.591698 5 C s
217 -13.754728 8 N s 39 -10.976145 2 C s
218 -9.010293 8 N px 184 7.908543 7 C s
242 -7.403204 9 O s 155 -7.245564 6 C s
220 6.575588 8 N pz 157 -6.540917 6 C py
Vector 178 Occ=0.000000D+00 E= 1.240393D+00
MO Center= -2.5D-01, 4.0D-02, 2.7D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 15.087420 7 C s 39 -11.033409 2 C s
155 -8.993055 6 C s 40 -8.130991 2 C px
68 6.613746 3 C s 217 -6.402104 8 N s
126 6.335613 5 C s 10 -6.114995 1 O s
72 -5.762371 3 C s 102 -5.238455 4 C px
Vector 179 Occ=0.000000D+00 E= 1.261972D+00
MO Center= 2.2D-01, -6.6D-01, -1.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.752039 10 O s 72 -10.184518 3 C s
39 8.553371 2 C s 271 -8.567565 10 O s
132 7.278674 5 C py 246 -7.154362 9 O s
242 6.959500 9 O s 217 -6.483796 8 N s
130 6.179308 5 C s 68 -5.885070 3 C s
Vector 180 Occ=0.000000D+00 E= 1.270794D+00
MO Center= -3.4D-01, 1.0D+00, 8.0D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 22.079248 3 C s 155 -19.624958 6 C s
97 -16.446120 4 C s 43 -14.819397 2 C s
184 14.354942 7 C s 39 -13.764200 2 C s
98 12.900636 4 C px 101 12.380102 4 C s
127 -12.102341 5 C px 72 -12.012904 3 C s
Vector 181 Occ=0.000000D+00 E= 1.281469D+00
MO Center= 4.8D-01, -4.1D-01, 5.4D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 18.878547 2 C s 97 12.494272 4 C s
184 -12.103058 7 C s 68 -9.653665 3 C s
275 -8.550756 10 O s 127 8.346213 5 C px
99 -8.033455 4 C py 271 7.862711 10 O s
126 -7.108708 5 C s 186 -7.018588 7 C py
Vector 182 Occ=0.000000D+00 E= 1.293873D+00
MO Center= -3.1D-01, 1.7D-01, 3.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.835354 4 C s 155 -9.319395 6 C s
69 -8.043126 3 C px 41 -5.921052 2 C py
101 -5.204852 4 C s 43 4.992621 2 C s
217 4.896392 8 N s 39 -4.612882 2 C s
74 4.563909 3 C py 98 -4.582594 4 C px
Vector 183 Occ=0.000000D+00 E= 1.300362D+00
MO Center= -6.0D-01, 2.6D-01, 6.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.623225 6 C s 68 -9.158394 3 C s
72 -8.992451 3 C s 126 -8.901832 5 C s
217 -8.748054 8 N s 184 8.343379 7 C s
41 7.612476 2 C py 97 7.461779 4 C s
127 6.792333 5 C px 130 5.868690 5 C s
Vector 184 Occ=0.000000D+00 E= 1.318010D+00
MO Center= -6.0D-01, 3.3D-01, 1.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.453004 3 C s 39 -14.225441 2 C s
97 -12.015155 4 C s 126 10.074864 5 C s
70 -5.686074 3 C py 40 -5.524055 2 C px
99 5.502376 4 C py 127 -5.351702 5 C px
10 -4.767517 1 O s 98 4.169913 4 C px
Vector 185 Occ=0.000000D+00 E= 1.329655D+00
MO Center= -7.7D-02, 3.5D-01, 5.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.478888 6 C s 184 -12.773015 7 C s
68 11.737356 3 C s 97 -10.168480 4 C s
156 -6.300380 6 C px 185 -4.569118 7 C px
217 -4.334110 8 N s 98 4.188576 4 C px
72 -3.977784 3 C s 151 -3.712063 6 C s
Vector 186 Occ=0.000000D+00 E= 1.348803D+00
MO Center= -5.2D-01, 9.2D-01, 9.6D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.884340 6 C s 97 -4.995597 4 C s
126 -4.573594 5 C s 186 -4.155022 7 C py
184 -4.066920 7 C s 128 3.927008 5 C py
39 3.630164 2 C s 41 -3.460917 2 C py
72 -3.447477 3 C s 190 -3.145267 7 C py
Vector 187 Occ=0.000000D+00 E= 1.354462D+00
MO Center= 1.4D-01, 1.1D+00, -8.1D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 22.783572 7 C s 155 -14.512214 6 C s
156 9.588022 6 C px 39 -9.484573 2 C s
127 -9.513622 5 C px 97 -8.410241 4 C s
157 -7.360795 6 C py 185 6.939901 7 C px
40 -6.896110 2 C px 300 6.643466 11 O s
Vector 188 Occ=0.000000D+00 E= 1.367218D+00
MO Center= -4.6D-01, 1.5D+00, 8.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.938986 5 C s 68 -8.779838 3 C s
155 -8.429769 6 C s 98 -6.090219 4 C px
69 -5.713233 3 C px 99 5.524298 4 C py
41 -5.324716 2 C py 74 -5.041485 3 C py
128 4.030941 5 C py 70 -3.843455 3 C py
Vector 189 Occ=0.000000D+00 E= 1.380750D+00
MO Center= -8.3D-01, 8.6D-01, 1.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 14.300164 6 C px 128 12.990400 5 C py
185 9.409534 7 C px 39 -8.034537 2 C s
184 7.760399 7 C s 98 -6.195799 4 C px
41 -6.138758 2 C py 70 -5.951808 3 C py
99 5.968329 4 C py 157 5.791308 6 C py
Vector 190 Occ=0.000000D+00 E= 1.400544D+00
MO Center= -3.1D-03, 2.9D-01, 9.1D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 23.533152 5 C s 97 -12.366443 4 C s
155 -11.988992 6 C s 39 11.503068 2 C s
127 -9.795014 5 C px 72 7.456603 3 C s
300 7.180655 11 O s 101 6.457490 4 C s
157 -6.225156 6 C py 184 -5.360368 7 C s
Vector 191 Occ=0.000000D+00 E= 1.403447D+00
MO Center= 3.0D-01, 8.1D-01, -1.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.311053 4 C s 72 -8.905217 3 C s
127 8.730046 5 C px 155 7.613860 6 C s
126 -7.363423 5 C s 130 7.197110 5 C s
300 -6.903665 11 O s 43 -5.926961 2 C s
102 -5.541764 4 C px 68 -4.983725 3 C s
Vector 192 Occ=0.000000D+00 E= 1.410614D+00
MO Center= -2.5D-01, 6.0D-01, 4.0D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.509562 2 C s 184 -10.433339 7 C s
43 -8.488790 2 C s 97 -7.403364 4 C s
102 -7.399931 4 C px 101 7.150585 4 C s
130 6.990338 5 C s 72 -6.601039 3 C s
73 -6.493429 3 C px 155 6.062320 6 C s
Vector 193 Occ=0.000000D+00 E= 1.420896D+00
MO Center= -1.1D+00, 4.3D-01, 1.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 18.158161 3 C s 41 -11.754263 2 C py
185 10.581285 7 C px 157 8.324328 6 C py
128 7.626379 5 C py 156 7.471889 6 C px
70 -7.403431 3 C py 97 -7.155044 4 C s
39 -6.716782 2 C s 10 -6.632079 1 O s
Vector 194 Occ=0.000000D+00 E= 1.445770D+00
MO Center= -2.3D-01, 6.8D-01, 8.6D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 23.337759 2 C s 184 -21.479393 7 C s
97 21.125111 4 C s 68 -20.143454 3 C s
155 20.163918 6 C s 126 -19.570639 5 C s
72 12.089615 3 C s 43 10.188843 2 C s
102 9.154704 4 C px 130 -8.919822 5 C s
Vector 195 Occ=0.000000D+00 E= 1.460837D+00
MO Center= 9.1D-02, -3.1D-01, 2.5D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 21.058700 6 C s 39 17.460652 2 C s
184 -14.718825 7 C s 97 12.622328 4 C s
126 -12.676893 5 C s 68 -12.102456 3 C s
186 -7.053138 7 C py 40 5.984889 2 C px
127 5.896521 5 C px 69 -5.291016 3 C px
Vector 196 Occ=0.000000D+00 E= 1.467355D+00
MO Center= -2.8D-01, 5.3D-01, 6.2D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 29.280502 7 C s 155 -23.002632 6 C s
126 20.383171 5 C s 68 17.431808 3 C s
97 -17.065707 4 C s 43 16.076519 2 C s
39 -15.100705 2 C s 101 -14.876217 4 C s
102 11.713661 4 C px 156 11.374026 6 C px
Vector 197 Occ=0.000000D+00 E= 1.486293D+00
MO Center= 4.9D-01, 1.2D+00, -1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 24.194931 4 C s 68 -18.459308 3 C s
39 16.104716 2 C s 126 -15.211686 5 C s
155 14.042536 6 C s 184 -13.613912 7 C s
156 -7.084431 6 C px 127 6.037439 5 C px
185 -5.382072 7 C px 40 4.843899 2 C px
Vector 198 Occ=0.000000D+00 E= 1.515874D+00
MO Center= -1.5D-01, 5.2D-01, 4.6D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.097957 5 C s 157 -7.426875 6 C py
213 -5.415031 8 N s 73 -5.093789 3 C px
127 -4.590819 5 C px 130 4.496524 5 C s
72 -4.243004 3 C s 41 3.547430 2 C py
43 -3.419864 2 C s 186 3.352878 7 C py
Vector 199 Occ=0.000000D+00 E= 1.542637D+00
MO Center= 1.0D-01, -8.7D-01, -9.2D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.702121 3 C s 97 -7.586689 4 C s
43 -6.328827 2 C s 185 5.702523 7 C px
41 -4.997374 2 C py 155 -4.906896 6 C s
126 4.561353 5 C s 101 4.271627 4 C s
73 -4.229397 3 C px 102 -4.237689 4 C px
Vector 200 Occ=0.000000D+00 E= 1.564550D+00
MO Center= 1.8D-01, -6.1D-01, -4.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -12.853814 8 N s 126 12.560928 5 C s
155 -11.606036 6 C s 157 -10.847058 6 C py
97 -9.172006 4 C s 127 -8.930537 5 C px
184 8.205855 7 C s 156 6.578097 6 C px
68 5.247789 3 C s 186 5.270821 7 C py
Vector 201 Occ=0.000000D+00 E= 1.610612D+00
MO Center= -3.1D-01, -1.4D-01, 6.3D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -5.273544 4 C s 43 5.108095 2 C s
184 5.131732 7 C s 73 3.888621 3 C px
97 -3.892072 4 C s 213 -3.604914 8 N s
156 3.138361 6 C px 45 2.597935 2 C py
351 -2.522783 15 H s 41 -2.401189 2 C py
Vector 202 Occ=0.000000D+00 E= 1.641489D+00
MO Center= 1.5D-01, -2.2D-02, 9.5D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.755087 3 C s 102 4.104393 4 C px
97 3.910633 4 C s 43 3.692054 2 C s
132 -3.585413 5 C py 130 -3.517050 5 C s
73 3.163248 3 C px 68 -3.116698 3 C s
184 2.618339 7 C s 155 -2.547511 6 C s
Vector 203 Occ=0.000000D+00 E= 1.652728D+00
MO Center= 2.1D-02, -6.4D-01, -3.0D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -6.397879 7 C s 97 6.341938 4 C s
126 -5.891918 5 C s 157 5.434489 6 C py
68 -4.788779 3 C s 39 4.293218 2 C s
127 3.776855 5 C px 213 3.744271 8 N s
69 -3.596472 3 C px 98 -3.324988 4 C px
Vector 204 Occ=0.000000D+00 E= 1.701749D+00
MO Center= 1.1D+00, -3.5D-01, -2.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.349988 6 C s 215 -5.326976 8 N py
213 -4.805947 8 N s 68 -4.494532 3 C s
157 -4.468574 6 C py 97 3.589863 4 C s
39 3.347678 2 C s 214 3.150663 8 N px
40 2.384040 2 C px 184 -2.114986 7 C s
Vector 205 Occ=0.000000D+00 E= 1.732794D+00
MO Center= 7.4D-01, -1.4D+00, -1.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.991603 7 C s 156 5.684355 6 C px
214 -4.320331 8 N px 155 -4.263711 6 C s
39 -3.804665 2 C s 242 3.506822 9 O s
271 -3.385660 10 O s 216 2.960915 8 N pz
185 2.719159 7 C px 40 -2.239639 2 C px
Vector 206 Occ=0.000000D+00 E= 1.753043D+00
MO Center= -9.0D-01, 1.8D-01, 5.1D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 5.701699 6 C py 215 4.628717 8 N py
184 -4.247667 7 C s 213 4.177641 8 N s
156 -3.588387 6 C px 72 3.176160 3 C s
126 -2.897325 5 C s 127 2.586105 5 C px
101 2.144456 4 C s 132 -2.125553 5 C py
Vector 207 Occ=0.000000D+00 E= 1.756920D+00
MO Center= -2.5D-01, 2.0D-01, 1.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.337952 5 C s 157 -4.524125 6 C py
97 -4.348647 4 C s 213 -3.728558 8 N s
127 -3.581274 5 C px 72 -3.494842 3 C s
155 -3.285131 6 C s 214 2.553577 8 N px
101 -2.159158 4 C s 132 2.138428 5 C py
Vector 208 Occ=0.000000D+00 E= 1.796476D+00
MO Center= 7.8D-01, -1.0D+00, -1.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 15.545505 8 N s 217 -9.426259 8 N s
157 4.350632 6 C py 209 -3.356818 8 N s
215 2.961013 8 N py 185 2.879005 7 C px
126 -2.850204 5 C s 72 2.833670 3 C s
102 2.813542 4 C px 151 -2.735663 6 C s
Vector 209 Occ=0.000000D+00 E= 1.864795D+00
MO Center= -1.0D-01, 1.5D+00, 4.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.171715 3 C s 98 5.608710 4 C px
97 -5.198595 4 C s 69 4.819159 3 C px
112 4.777549 4 C dxy 83 4.694860 3 C dxy
101 3.636131 4 C s 43 -3.616269 2 C s
128 -2.990851 5 C py 156 -2.992313 6 C px
Vector 210 Occ=0.000000D+00 E= 1.872671D+00
MO Center= -6.5D-03, 4.5D-01, 1.0D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.089021 8 N s 144 1.797269 5 C dyz
171 1.588238 6 C dxz 57 -1.541914 2 C dyz
209 -1.445793 8 N s 217 -1.387336 8 N s
84 -1.347538 3 C dxz 43 1.284479 2 C s
113 -1.185524 4 C dxz 184 1.190145 7 C s
Vector 211 Occ=0.000000D+00 E= 1.885311D+00
MO Center= -2.2D-01, 2.3D-01, 1.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.886416 7 C s 72 4.490313 3 C s
155 -3.756408 6 C s 56 -3.390429 2 C dyy
68 2.683989 3 C s 156 2.641709 6 C px
130 -2.622769 5 C s 198 2.586728 7 C dxx
126 2.496598 5 C s 132 -2.504085 5 C py
Vector 212 Occ=0.000000D+00 E= 1.909633D+00
MO Center= -3.7D-01, 3.7D-01, -6.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.704513 4 C s 68 -4.562692 3 C s
127 4.220059 5 C px 126 -4.033988 5 C s
155 3.728256 6 C s 157 3.518156 6 C py
39 3.263375 2 C s 213 -3.189215 8 N s
143 -3.047401 5 C dyy 69 -2.832755 3 C px
Vector 213 Occ=0.000000D+00 E= 1.917314D+00
MO Center= -8.4D-01, 3.5D-01, 1.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.805790 4 C s 68 -7.502395 3 C s
184 -6.543455 7 C s 127 6.441071 5 C px
155 6.016610 6 C s 126 -5.888110 5 C s
39 5.749651 2 C s 157 4.689969 6 C py
40 4.632226 2 C px 56 4.509124 2 C dyy
Vector 214 Occ=0.000000D+00 E= 1.941327D+00
MO Center= -3.1D-01, 2.8D-02, 9.7D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.130871 6 C s 128 1.807731 5 C py
68 -1.691697 3 C s 69 -1.652790 3 C px
98 -1.655295 4 C px 198 1.625212 7 C dxx
199 1.548012 7 C dxy 56 -1.482677 2 C dyy
142 -1.437795 5 C dxz 126 -1.413578 5 C s
Vector 215 Occ=0.000000D+00 E= 1.974403D+00
MO Center= -1.7D-02, -6.0D-01, -6.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.009402 7 C s 97 -7.139519 4 C s
68 6.778331 3 C s 155 -6.781298 6 C s
156 6.362134 6 C px 40 -5.962304 2 C px
185 4.686266 7 C px 39 -4.519913 2 C s
127 -3.552889 5 C px 201 3.529876 7 C dyy
Vector 216 Occ=0.000000D+00 E= 2.030678D+00
MO Center= -7.0D-01, 4.3D-01, 9.9D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.169158 7 C s 39 -6.460312 2 C s
213 -6.124409 8 N s 101 5.314436 4 C s
156 5.311581 6 C px 43 -5.157777 2 C s
127 -4.679381 5 C px 155 -4.627603 6 C s
53 4.432725 2 C dxx 97 -3.871837 4 C s
Vector 217 Occ=0.000000D+00 E= 2.066615D+00
MO Center= 8.5D-01, -1.1D+00, -1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.873013 3 C s 101 2.631243 4 C s
157 -2.495549 6 C py 126 2.368548 5 C s
213 -2.355293 8 N s 155 -1.991595 6 C s
128 -1.980251 5 C py 43 -1.925510 2 C s
130 -1.850414 5 C s 156 -1.805483 6 C px
Vector 218 Occ=0.000000D+00 E= 2.121431D+00
MO Center= -1.3D-01, 3.6D-01, 1.5D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.416400 3 C s 213 6.377712 8 N s
102 5.464556 4 C px 199 5.242369 7 C dxy
170 4.875516 6 C dxy 331 4.707676 13 H s
85 -4.652405 3 C dyy 130 -4.610879 5 C s
351 -4.585393 15 H s 64 -4.529274 3 C s
Vector 219 Occ=0.000000D+00 E= 2.166359D+00
MO Center= 2.2D-01, -3.9D-01, -3.2D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 6.614507 4 C dxy 341 -6.567808 14 H s
331 6.235066 13 H s 83 6.197919 3 C dxy
10 -5.362128 1 O s 114 5.026905 4 C dyy
140 -4.968253 5 C dxx 85 -4.731255 3 C dyy
199 -4.521693 7 C dxy 351 4.542514 15 H s
Vector 220 Occ=0.000000D+00 E= 2.191261D+00
MO Center= 8.6D-01, -1.4D+00, -1.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.875374 8 N s 232 -3.268616 8 N dzz
72 -2.998559 3 C s 130 2.858997 5 C s
43 -2.812459 2 C s 230 -2.741737 8 N dyy
209 -2.650219 8 N s 73 -2.581538 3 C px
351 2.566409 15 H s 201 -2.446025 7 C dyy
Vector 221 Occ=0.000000D+00 E= 2.253101D+00
MO Center= -1.6D+00, 2.8D-01, 1.9D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.078136 3 C s 321 -5.977282 12 H s
43 5.657633 2 C s 10 5.388699 1 O s
130 -5.365332 5 C s 73 5.318046 3 C px
39 -4.716487 2 C s 102 4.525931 4 C px
101 -4.480799 4 C s 12 4.149099 1 O py
Vector 222 Occ=0.000000D+00 E= 2.269897D+00
MO Center= 1.3D+00, 3.9D-01, -1.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 10.797996 11 O s 72 -8.114949 3 C s
361 -7.176370 16 H s 68 5.798790 3 C s
130 5.458060 5 C s 302 5.228911 11 O py
132 5.056675 5 C py 39 -4.600313 2 C s
155 -4.588115 6 C s 184 4.566099 7 C s
Vector 223 Occ=0.000000D+00 E= 2.294411D+00
MO Center= 3.4D-01, -2.0D-01, -6.8D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 4.336468 5 C px 300 -4.147602 11 O s
170 3.880728 6 C dxy 155 3.630756 6 C s
199 2.937779 7 C dxy 72 2.744375 3 C s
101 2.428576 4 C s 97 2.283472 4 C s
301 2.294820 11 O px 157 2.092957 6 C py
Vector 224 Occ=0.000000D+00 E= 2.349317D+00
MO Center= -3.8D-01, 5.9D-01, 6.0D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.542956 1 O s 300 -9.075711 11 O s
97 5.634315 4 C s 140 5.290178 5 C dxx
127 5.162254 5 C px 155 5.141714 6 C s
184 -5.094706 7 C s 53 -5.003027 2 C dxx
68 -4.808298 3 C s 40 4.674121 2 C px
Vector 225 Occ=0.000000D+00 E= 2.396332D+00
MO Center= -5.7D-01, 5.2D-01, 1.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.800064 1 O s 101 -8.112291 4 C s
126 7.289245 5 C s 43 6.649446 2 C s
213 -5.507311 8 N s 72 -4.935101 3 C s
157 -4.890808 6 C py 53 -4.737679 2 C dxx
127 -4.422828 5 C px 140 -4.261515 5 C dxx
Vector 226 Occ=0.000000D+00 E= 2.429349D+00
MO Center= 1.5D+00, -1.6D+00, -5.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.771250 9 O s 217 5.781972 8 N s
213 -4.941114 8 N s 155 -4.435874 6 C s
243 -3.346402 9 O px 271 3.205662 10 O s
214 -3.098868 8 N px 10 -2.622655 1 O s
245 2.477469 9 O pz 39 -2.385502 2 C s
Vector 227 Occ=0.000000D+00 E= 2.434161D+00
MO Center= -5.0D-01, -4.3D-01, 2.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.103458 10 O s 68 5.012135 3 C s
83 4.989777 3 C dxy 112 5.007335 4 C dxy
331 4.822359 13 H s 341 -4.245518 14 H s
10 -3.936657 1 O s 85 -3.785549 3 C dyy
97 -3.614192 4 C s 54 3.395359 2 C dxy
Vector 228 Occ=0.000000D+00 E= 2.456794D+00
MO Center= -6.3D-02, 2.2D-01, 1.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.763512 3 C s 39 -8.569058 2 C s
83 7.196323 3 C dxy 130 -7.077289 5 C s
68 6.938790 3 C s 112 6.919741 4 C dxy
97 -6.633399 4 C s 126 6.154405 5 C s
199 -5.979979 7 C dxy 331 5.774972 13 H s
Vector 229 Occ=0.000000D+00 E= 2.468419D+00
MO Center= 5.9D-01, 6.7D-01, -4.5D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.087567 11 O s 97 -5.905311 4 C s
68 4.654170 3 C s 127 -4.094637 5 C px
141 3.969291 5 C dxy 341 -3.881613 14 H s
101 3.819693 4 C s 43 -3.684714 2 C s
114 3.632070 4 C dyy 331 3.604241 13 H s
Vector 230 Occ=0.000000D+00 E= 2.498347D+00
MO Center= 5.4D-01, -9.6D-01, -3.7D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.160252 4 C s 72 6.528218 3 C s
43 -6.429387 2 C s 271 4.715285 10 O s
130 -4.305417 5 C s 45 -3.929848 2 C py
242 -3.873918 9 O s 132 -3.496310 5 C py
199 -3.480321 7 C dxy 159 -3.282910 6 C s
Vector 231 Occ=0.000000D+00 E= 2.524020D+00
MO Center= -5.1D-01, 8.6D-01, 8.7D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.639945 3 C s 130 -1.837644 5 C s
199 -1.786601 7 C dxy 101 1.623896 4 C s
170 -1.555830 6 C dxy 351 1.527354 15 H s
132 -1.431869 5 C py 39 -1.400638 2 C s
184 1.021388 7 C s 43 -0.994763 2 C s
Vector 232 Occ=0.000000D+00 E= 2.593107D+00
MO Center= 1.1D+00, -1.8D+00, -2.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.302399 8 N s 300 -3.823730 11 O s
155 3.370399 6 C s 157 3.227099 6 C py
126 -2.968314 5 C s 127 2.981020 5 C px
184 -2.679098 7 C s 169 -2.642373 6 C dxx
228 2.589619 8 N dxy 242 2.506676 9 O s
Vector 233 Occ=0.000000D+00 E= 2.657124D+00
MO Center= -2.2D+00, 9.6D-01, 3.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.941439 3 C s 68 -3.424538 3 C s
130 -3.317287 5 C s 39 -2.944112 2 C s
14 2.912485 1 O s 199 2.273220 7 C dxy
101 2.231813 4 C s 351 -2.048128 15 H s
126 -2.024427 5 C s 159 -2.015699 6 C s
Vector 234 Occ=0.000000D+00 E= 2.682129D+00
MO Center= 1.1D+00, 9.2D-01, -1.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.499234 5 C s 185 -2.856284 7 C px
128 -2.676746 5 C py 156 -2.642142 6 C px
157 -2.524843 6 C py 97 2.331107 4 C s
304 -2.263647 11 O s 68 -2.174639 3 C s
141 2.114397 5 C dxy 131 2.097496 5 C px
Vector 235 Occ=0.000000D+00 E= 2.710588D+00
MO Center= -7.9D-01, 1.5D+00, 1.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.354491 3 C s 184 1.137133 7 C s
97 -1.126804 4 C s 67 1.115874 3 C pz
155 -1.011790 6 C s 39 -0.823467 2 C s
63 -0.822728 3 C pz 96 0.770854 4 C pz
351 0.706655 15 H s 38 -0.697197 2 C pz
Vector 236 Occ=0.000000D+00 E= 2.740191D+00
MO Center= -6.8D-01, 1.2D+00, 1.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.601238 5 C s 213 -1.397384 8 N s
157 -1.129850 6 C py 96 1.076998 4 C pz
185 -0.975878 7 C px 38 -0.859606 2 C pz
39 -0.861940 2 C s 67 -0.820203 3 C pz
156 -0.781337 6 C px 92 -0.768273 4 C pz
Vector 237 Occ=0.000000D+00 E= 2.783959D+00
MO Center= 1.1D-01, 3.4D-01, -1.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.021097 8 N s 213 1.744774 8 N s
246 -1.600004 9 O s 72 1.579112 3 C s
125 1.377988 5 C pz 300 -1.173097 11 O s
130 -1.083993 5 C s 183 -1.036374 7 C pz
160 -1.004868 6 C px 121 -0.951320 5 C pz
Vector 238 Occ=0.000000D+00 E= 2.811650D+00
MO Center= -4.0D-01, 8.3D-01, 7.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.715678 3 C s 101 3.302275 4 C s
130 -2.756501 5 C s 331 2.737827 13 H s
341 2.590435 14 H s 132 -2.393475 5 C py
40 -2.068656 2 C px 300 -2.051618 11 O s
10 -1.746538 1 O s 68 1.751946 3 C s
Vector 239 Occ=0.000000D+00 E= 2.839657D+00
MO Center= -2.5D-01, 1.3D+00, 4.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.178554 5 C s 184 -3.249385 7 C s
341 -3.237158 14 H s 40 3.195149 2 C px
127 -3.072993 5 C px 331 -3.084550 13 H s
155 -2.819695 6 C s 39 2.744667 2 C s
128 -2.574624 5 C py 68 -2.279045 3 C s
Vector 240 Occ=0.000000D+00 E= 2.917075D+00
MO Center= -4.4D-01, 9.4D-01, 6.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.548466 4 C s 72 2.350597 3 C s
184 2.203244 7 C s 126 -1.844256 5 C s
43 -1.786290 2 C s 156 1.484368 6 C px
39 -1.413939 2 C s 130 -1.270780 5 C s
132 -1.266528 5 C py 45 -1.124119 2 C py
Vector 241 Occ=0.000000D+00 E= 2.935803D+00
MO Center= -7.8D-01, 1.5D-01, 1.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.184643 7 C s 186 5.559762 7 C py
155 -5.025024 6 C s 157 -4.554217 6 C py
97 4.524292 4 C s 351 4.466276 15 H s
68 -3.631018 3 C s 213 -3.461956 8 N s
331 -2.900829 13 H s 275 -2.791244 10 O s
Vector 242 Occ=0.000000D+00 E= 3.003037D+00
MO Center= -4.4D-01, 7.1D-01, 7.6D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.700981 8 N s 246 -2.244144 9 O s
213 2.211305 8 N s 275 -1.803419 10 O s
72 1.635265 3 C s 130 -1.412155 5 C s
39 1.134513 2 C s 159 -1.099028 6 C s
184 -1.075999 7 C s 155 -1.034501 6 C s
Vector 243 Occ=0.000000D+00 E= 3.014557D+00
MO Center= -4.0D-01, 8.3D-01, 6.5D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.949619 8 N s 125 0.851493 5 C pz
96 -0.772248 4 C pz 86 -0.768032 3 C dyz
101 -0.737860 4 C s 67 0.682412 3 C pz
275 -0.677565 10 O s 183 0.673206 7 C pz
202 0.645526 7 C dyz 46 -0.639963 2 C pz
Vector 244 Occ=0.000000D+00 E= 3.040229D+00
MO Center= -2.8D-01, 8.0D-01, 3.7D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.764137 5 C s 217 -1.539372 8 N s
72 1.510523 3 C s 213 -1.438940 8 N s
157 -1.220883 6 C py 101 1.156206 4 C s
127 -1.054197 5 C px 246 1.030984 9 O s
155 -1.021995 6 C s 130 -0.986031 5 C s
Vector 245 Occ=0.000000D+00 E= 3.088405D+00
MO Center= -1.1D+00, 7.5D-01, 1.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.879091 1 O s 300 5.912796 11 O s
126 4.477903 5 C s 157 -3.693171 6 C py
14 -3.546415 1 O s 101 -3.500389 4 C s
43 3.468574 2 C s 127 -3.019356 5 C px
213 -3.026908 8 N s 155 -2.720937 6 C s
Vector 246 Occ=0.000000D+00 E= 3.144207D+00
MO Center= 7.5D-01, -1.4D+00, -1.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.626685 8 N s 242 7.097876 9 O s
246 -6.755540 9 O s 271 5.962187 10 O s
275 -5.291008 10 O s 161 3.445097 6 C py
155 2.840496 6 C s 160 -2.556621 6 C px
157 2.473464 6 C py 351 -2.256356 15 H s
Vector 247 Occ=0.000000D+00 E= 3.165436D+00
MO Center= -3.5D-01, 8.3D-01, 7.9D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 4.738712 9 O s 275 -3.547802 10 O s
242 -3.518071 9 O s 271 2.832410 10 O s
68 2.529521 3 C s 218 -2.265712 8 N px
217 -2.183357 8 N s 10 -2.127794 1 O s
300 -2.113897 11 O s 220 1.961832 8 N pz
Vector 248 Occ=0.000000D+00 E= 3.166210D+00
MO Center= 7.0D-01, -1.0D+00, -8.5D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.385774 10 O s 246 -9.022134 9 O s
271 -7.902499 10 O s 242 7.175407 9 O s
218 4.785250 8 N px 97 4.658356 4 C s
220 -4.399477 8 N pz 300 -3.953295 11 O s
155 3.470423 6 C s 219 3.190304 8 N py
Vector 249 Occ=0.000000D+00 E= 3.177215D+00
MO Center= 2.3D-01, 4.4D-01, 3.7D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.737872 7 C s 300 10.454188 11 O s
97 -10.158952 4 C s 68 9.561544 3 C s
155 -8.455434 6 C s 10 -6.092470 1 O s
127 -5.927683 5 C px 126 5.636682 5 C s
275 4.496597 10 O s 40 -4.309306 2 C px
Vector 250 Occ=0.000000D+00 E= 3.210471D+00
MO Center= -9.2D-02, 4.4D-01, -7.6D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.968636 9 O s 242 -5.393932 9 O s
10 5.100607 1 O s 275 -4.330113 10 O s
300 3.547021 11 O s 126 3.105097 5 C s
218 -3.102919 8 N px 40 2.597560 2 C px
220 2.566863 8 N pz 43 2.429844 2 C s
Vector 251 Occ=0.000000D+00 E= 3.216262D+00
MO Center= -7.2D-01, 6.8D-01, 1.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 3.393890 10 O s 246 -2.286943 9 O s
126 -1.955084 5 C s 300 -1.870550 11 O s
271 -1.706496 10 O s 218 1.537637 8 N px
101 -1.519009 4 C s 97 1.418475 4 C s
127 1.321851 5 C px 155 1.299565 6 C s
Vector 252 Occ=0.000000D+00 E= 3.240912D+00
MO Center= -4.2D-01, 1.6D-01, 6.5D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.959122 3 C s 130 -5.553990 5 C s
102 4.738277 4 C px 132 -3.838756 5 C py
73 3.819480 3 C px 43 3.349330 2 C s
44 -2.757258 2 C px 103 -2.646275 4 C py
155 -2.371118 6 C s 14 -2.253498 1 O s
Vector 253 Occ=0.000000D+00 E= 3.243942D+00
MO Center= -3.6D-01, 1.0D+00, 6.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.912289 7 C s 97 -1.618990 4 C s
155 -1.256728 6 C s 72 1.198206 3 C s
43 1.127773 2 C s 300 1.118191 11 O s
101 -1.084152 4 C s 103 -0.964967 4 C py
49 0.934142 2 C dxz 136 0.883981 5 C dxz
Vector 254 Occ=0.000000D+00 E= 3.256149D+00
MO Center= 5.5D-02, 9.5D-01, 2.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.752111 3 C s 300 4.336262 11 O s
101 3.930515 4 C s 43 -3.833664 2 C s
155 -3.412786 6 C s 97 -3.129968 4 C s
72 -3.078255 3 C s 103 3.089514 4 C py
40 -2.818834 2 C px 10 -2.601669 1 O s
Vector 255 Occ=0.000000D+00 E= 3.270890D+00
MO Center= -2.0D-01, 6.5D-01, 2.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.078509 6 C s 97 -2.088014 4 C s
242 1.995705 9 O s 184 1.761609 7 C s
68 -1.340142 3 C s 72 1.197792 3 C s
128 1.174048 5 C py 41 1.057628 2 C py
213 -1.017512 8 N s 246 -0.989152 9 O s
Vector 256 Occ=0.000000D+00 E= 3.291967D+00
MO Center= -4.1D-01, 6.2D-01, 8.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.925864 4 C s 184 -5.088781 7 C s
155 -4.842998 6 C s 217 4.527279 8 N s
101 -4.400767 4 C s 43 3.177248 2 C s
275 -3.077043 10 O s 68 3.045827 3 C s
72 -2.823250 3 C s 271 2.565371 10 O s
Vector 257 Occ=0.000000D+00 E= 3.296580D+00
MO Center= -5.1D-01, 1.3D+00, 7.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.872236 1 O s 184 -5.386839 7 C s
40 4.360319 2 C px 39 4.148210 2 C s
300 2.637012 11 O s 127 -2.544606 5 C px
331 -2.544751 13 H s 246 -2.424744 9 O s
126 2.335054 5 C s 242 2.317676 9 O s
Vector 258 Occ=0.000000D+00 E= 3.311690D+00
MO Center= -7.1D-01, 4.8D-01, 1.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.626315 3 C s 97 -4.792445 4 C s
101 4.419205 4 C s 155 4.251898 6 C s
126 4.080068 5 C s 99 3.712702 4 C py
184 -3.575468 7 C s 130 -3.395304 5 C s
132 -3.382207 5 C py 300 2.592969 11 O s
Vector 259 Occ=0.000000D+00 E= 3.331585D+00
MO Center= -4.2D-01, 7.7D-01, 6.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.451746 3 C s 271 2.079472 10 O s
157 -2.042097 6 C py 130 -1.889001 5 C s
127 -1.867113 5 C px 214 1.722755 8 N px
40 1.698524 2 C px 39 1.684117 2 C s
126 1.669203 5 C s 10 1.623632 1 O s
Vector 260 Occ=0.000000D+00 E= 3.355763D+00
MO Center= -1.0D+00, 1.1D+00, 1.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -5.306023 7 C s 39 5.249076 2 C s
126 -4.560778 5 C s 10 4.423807 1 O s
186 -3.855256 7 C py 155 3.604485 6 C s
72 -3.369280 3 C s 351 -3.231537 15 H s
157 2.977479 6 C py 40 2.680617 2 C px
Vector 261 Occ=0.000000D+00 E= 3.379920D+00
MO Center= -1.7D-01, 7.2D-01, 4.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.656954 3 C s 101 8.100878 4 C s
130 -5.994716 5 C s 43 -5.267999 2 C s
132 -4.889989 5 C py 159 -4.331327 6 C s
45 -3.963165 2 C py 188 -3.257594 7 C s
189 3.232909 7 C px 160 -3.181241 6 C px
Vector 262 Occ=0.000000D+00 E= 3.395323D+00
MO Center= 1.3D-01, 2.6D-01, -1.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.902240 5 C s 39 -4.781125 2 C s
72 -4.749172 3 C s 68 3.910870 3 C s
97 -3.729014 4 C s 217 -3.695247 8 N s
130 3.591496 5 C s 132 3.342443 5 C py
186 3.164039 7 C py 159 2.780204 6 C s
Vector 263 Occ=0.000000D+00 E= 3.427220D+00
MO Center= -6.8D-01, 6.5D-01, 8.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.663014 2 C s 127 6.177719 5 C px
155 5.742034 6 C s 68 -5.395473 3 C s
184 -4.964686 7 C s 97 4.595500 4 C s
157 4.304047 6 C py 300 -3.850816 11 O s
126 -3.637287 5 C s 156 -3.087848 6 C px
Vector 264 Occ=0.000000D+00 E= 3.451740D+00
MO Center= -1.4D-01, 1.1D+00, 4.4D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.699545 3 C s 97 -1.683715 4 C s
39 -1.477395 2 C s 126 1.089280 5 C s
184 0.972057 7 C s 115 0.964828 4 C dyz
100 -0.834646 4 C pz 144 0.833133 5 C dyz
40 -0.825702 2 C px 84 0.828952 3 C dxz
Vector 265 Occ=0.000000D+00 E= 3.470064D+00
MO Center= -6.7D-01, 6.1D-01, 1.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.681770 2 C s 68 -3.613779 3 C s
184 -3.577779 7 C s 97 3.366368 4 C s
155 3.323335 6 C s 126 -3.037591 5 C s
271 2.716369 10 O s 127 2.497762 5 C px
217 2.469224 8 N s 99 -1.974604 4 C py
Vector 266 Occ=0.000000D+00 E= 3.475624D+00
MO Center= -2.8D-01, 6.9D-01, 4.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.591824 2 C s 101 2.176392 4 C s
184 -2.159460 7 C s 10 -1.996441 1 O s
97 -1.979099 4 C s 126 1.892366 5 C s
72 1.714277 3 C s 43 -1.517794 2 C s
300 -1.453099 11 O s 170 -1.443004 6 C dxy
Vector 267 Occ=0.000000D+00 E= 3.484499D+00
MO Center= -1.9D-01, 6.5D-01, 2.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -13.503897 3 C s 39 12.452525 2 C s
97 12.001727 4 C s 126 -11.251048 5 C s
155 10.002354 6 C s 184 -8.870781 7 C s
40 5.668670 2 C px 70 5.599506 3 C py
99 -4.758374 4 C py 186 -4.681441 7 C py
Vector 268 Occ=0.000000D+00 E= 3.493318D+00
MO Center= -5.7D-01, 6.2D-01, 8.8D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.871255 2 C s 68 -4.237681 3 C s
184 -4.233087 7 C s 97 3.464692 4 C s
155 3.071787 6 C s 126 -2.713700 5 C s
40 2.193401 2 C px 70 1.945479 3 C py
186 -1.688369 7 C py 99 -1.438033 4 C py
Vector 269 Occ=0.000000D+00 E= 3.501462D+00
MO Center= -4.8D-01, 6.7D-01, 6.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.004783 2 C s 68 -13.576057 3 C s
126 -11.980230 5 C s 97 11.271677 4 C s
184 -10.996016 7 C s 155 10.698871 6 C s
186 -5.723320 7 C py 40 5.480916 2 C px
70 5.430772 3 C py 127 4.754160 5 C px
Vector 270 Occ=0.000000D+00 E= 3.564540D+00
MO Center= -2.2D-01, 7.7D-01, 3.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.651032 2 C s 68 -4.904868 3 C s
184 -2.878815 7 C s 40 2.801330 2 C px
70 2.811206 3 C py 72 2.570380 3 C s
128 2.342955 5 C py 93 -2.107496 4 C s
141 -2.105541 5 C dxy 102 1.846455 4 C px
Vector 271 Occ=0.000000D+00 E= 3.599350D+00
MO Center= -3.3D-01, 6.1D-01, 6.5D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.202027 5 C s 97 -4.657168 4 C s
155 -4.051454 6 C s 68 2.398584 3 C s
157 -2.262084 6 C py 186 2.062720 7 C py
127 -1.934754 5 C px 198 -1.855146 7 C dxx
142 -1.772127 5 C dxz 184 1.742257 7 C s
Vector 272 Occ=0.000000D+00 E= 3.615259D+00
MO Center= -4.2D-01, 1.0D+00, 7.8D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.859955 5 C s 155 -4.809388 6 C s
184 4.537216 7 C s 97 -3.822322 4 C s
39 -3.446193 2 C s 68 3.019783 3 C s
127 -2.392119 5 C px 331 2.355640 13 H s
99 2.271348 4 C py 341 -2.278675 14 H s
Vector 273 Occ=0.000000D+00 E= 3.630242D+00
MO Center= -4.0D-01, 6.7D-01, 8.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.016627 6 C s 184 -3.396384 7 C s
156 -3.341248 6 C px 185 -3.282937 7 C px
126 -3.262644 5 C s 114 -2.999776 4 C dyy
331 -2.988919 13 H s 85 2.861480 3 C dyy
341 2.615641 14 H s 97 2.229685 4 C s
Vector 274 Occ=0.000000D+00 E= 3.641105D+00
MO Center= -3.5D-01, 1.3D+00, 5.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.747110 6 C s 184 -6.520420 7 C s
126 -6.410138 5 C s 97 6.112087 4 C s
99 -4.740214 4 C py 39 4.558807 2 C s
68 -4.398433 3 C s 40 4.308584 2 C px
127 4.240891 5 C px 70 3.993094 3 C py
Vector 275 Occ=0.000000D+00 E= 3.684347D+00
MO Center= -6.8D-01, 5.9D-01, 1.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.317761 5 C s 157 -5.255897 6 C py
127 -4.530372 5 C px 97 -3.756872 4 C s
155 -3.286222 6 C s 54 -2.961979 2 C dxy
300 2.878376 11 O s 217 -2.794190 8 N s
141 2.351438 5 C dxy 180 -2.228892 7 C s
Vector 276 Occ=0.000000D+00 E= 3.697549D+00
MO Center= -1.2D+00, 1.4D+00, 1.9D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.199692 6 C s 126 -1.758836 5 C s
127 1.613879 5 C px 97 1.225531 4 C s
54 1.128284 2 C dxy 300 -1.096588 11 O s
184 -0.940946 7 C s 326 0.920938 12 H pz
161 0.868822 6 C py 160 -0.839133 6 C px
Vector 277 Occ=0.000000D+00 E= 3.742750D+00
MO Center= 4.3D-01, 1.2D+00, 4.6D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.960181 6 C s 184 -1.624171 7 C s
39 1.574749 2 C s 126 -1.413053 5 C s
68 -1.372087 3 C s 144 1.322481 5 C dyz
57 -1.279779 2 C dyz 97 1.212594 4 C s
173 1.000731 6 C dyz 200 0.961940 7 C dxz
Vector 278 Occ=0.000000D+00 E= 3.751530D+00
MO Center= 1.8D-01, -1.6D-01, -3.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -3.171110 3 C s 102 -2.985498 4 C px
54 2.968101 2 C dxy 132 2.330542 5 C py
69 2.209901 3 C px 130 2.198337 5 C s
41 1.979035 2 C py 43 -1.878798 2 C s
111 -1.879642 4 C dxx 141 1.774350 5 C dxy
Vector 279 Occ=0.000000D+00 E= 3.827927D+00
MO Center= -2.3D-01, 4.5D-01, 2.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 17.779184 6 C s 126 -17.516726 5 C s
39 17.103331 2 C s 184 -16.718420 7 C s
97 14.730509 4 C s 68 -14.492197 3 C s
40 6.344208 2 C px 127 5.914708 5 C px
70 5.647273 3 C py 99 -5.655493 4 C py
Vector 280 Occ=0.000000D+00 E= 3.840118D+00
MO Center= -3.6D-01, 2.6D+00, 7.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -1.768562 5 C s 155 1.773343 6 C s
39 1.642322 2 C s 184 -1.469790 7 C s
68 -1.427299 3 C s 97 1.232648 4 C s
275 -0.850211 10 O s 346 0.816080 14 H pz
336 0.778344 13 H pz 349 -0.680104 14 H pz
Vector 281 Occ=0.000000D+00 E= 3.855664D+00
MO Center= 6.1D-02, 3.9D-01, 2.3D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -10.518004 6 C s 126 10.448146 5 C s
39 -9.135908 2 C s 68 8.460278 3 C s
184 8.228818 7 C s 97 -7.895728 4 C s
127 -5.510602 5 C px 157 -4.809172 6 C py
72 4.766573 3 C s 112 -4.764099 4 C dxy
Vector 282 Occ=0.000000D+00 E= 3.886577D+00
MO Center= -7.6D-01, 2.0D+00, 1.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.022271 2 C s 101 -0.994514 4 C s
336 0.795443 13 H pz 86 0.764066 3 C dyz
339 -0.743125 13 H pz 346 -0.651546 14 H pz
349 0.620589 14 H pz 73 0.591303 3 C px
112 -0.590630 4 C dxy 80 -0.581261 3 C dyz
Vector 283 Occ=0.000000D+00 E= 3.899874D+00
MO Center= -2.7D-01, 2.9D-01, 6.2D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.440369 5 C s 101 -3.012738 4 C s
83 -2.701087 3 C dxy 155 -2.479888 6 C s
72 -2.448003 3 C s 112 -2.441386 4 C dxy
39 -2.371912 2 C s 43 2.322099 2 C s
199 2.025266 7 C dxy 300 1.839166 11 O s
Vector 284 Occ=0.000000D+00 E= 3.908119D+00
MO Center= -2.7D-02, 6.9D-01, 5.3D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.776171 4 C s 43 -3.105031 2 C s
72 2.487736 3 C s 83 2.463171 3 C dxy
199 -1.935435 7 C dxy 112 1.837530 4 C dxy
126 -1.778585 5 C s 45 -1.764447 2 C py
300 -1.575497 11 O s 56 -1.487986 2 C dyy
Vector 285 Occ=0.000000D+00 E= 3.915389D+00
MO Center= -1.8D+00, 1.2D+00, 2.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.387655 3 C s 101 5.798685 4 C s
130 -5.119184 5 C s 132 -3.679608 5 C py
43 -3.554059 2 C s 184 3.490756 7 C s
159 -3.443456 6 C s 10 -2.526551 1 O s
39 -2.493009 2 C s 188 -2.401709 7 C s
Vector 286 Occ=0.000000D+00 E= 3.961757D+00
MO Center= -9.7D-01, 9.1D-01, 1.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.026049 3 C s 184 5.191963 7 C s
39 -4.869660 2 C s 97 -4.468656 4 C s
155 -4.392349 6 C s 64 -4.230579 3 C s
331 3.588317 13 H s 82 -2.832565 3 C dxx
70 -2.780680 3 C py 85 -2.784615 3 C dyy
Vector 287 Occ=0.000000D+00 E= 3.975834D+00
MO Center= -4.4D-01, 9.2D-01, 7.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.226551 7 C s 97 -4.388559 4 C s
341 -3.449230 14 H s 180 -3.297590 7 C s
351 3.031998 15 H s 93 2.793515 4 C s
112 2.760031 4 C dxy 155 -2.769165 6 C s
114 2.621005 4 C dyy 201 -2.601661 7 C dyy
Vector 288 Occ=0.000000D+00 E= 4.012732D+00
MO Center= -2.9D-01, 8.8D-01, 6.5D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.979280 5 C s 155 -6.699588 6 C s
83 3.395838 3 C dxy 97 -3.391001 4 C s
72 3.315262 3 C s 68 2.856029 3 C s
331 2.835784 13 H s 157 -2.620186 6 C py
127 -2.269900 5 C px 53 2.216980 2 C dxx
Vector 289 Occ=0.000000D+00 E= 4.036928D+00
MO Center= -2.3D-01, 6.7D-01, 4.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.236083 4 C s 68 -5.938993 3 C s
126 -4.853286 5 C s 43 4.744372 2 C s
351 4.003359 15 H s 341 3.859074 14 H s
101 -3.663963 4 C s 114 -3.542620 4 C dyy
112 -3.441184 4 C dxy 199 -3.407766 7 C dxy
Vector 290 Occ=0.000000D+00 E= 4.071739D+00
MO Center= -1.2D+00, 6.4D-01, 1.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.596433 2 C s 101 -4.562830 4 C s
73 3.345615 3 C px 155 3.201147 6 C s
39 -2.556508 2 C s 45 2.190615 2 C py
102 2.058781 4 C px 130 -1.698382 5 C s
170 -1.666184 6 C dxy 184 1.607133 7 C s
Vector 291 Occ=0.000000D+00 E= 4.118847D+00
MO Center= -2.9D-01, 1.2D+00, 6.4D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -8.600721 3 C s 39 8.189656 2 C s
184 -3.636173 7 C s 35 -3.041855 2 C s
72 2.889888 3 C s 40 2.782219 2 C px
83 2.247837 3 C dxy 97 2.233218 4 C s
56 -2.096561 2 C dyy 70 2.052661 3 C py
Vector 292 Occ=0.000000D+00 E= 4.144090D+00
MO Center= 5.3D-01, 8.4D-01, -3.2D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.212815 3 C s 130 -4.382490 5 C s
102 3.998801 4 C px 43 3.214848 2 C s
68 3.109661 3 C s 73 2.866670 3 C px
132 -2.752188 5 C py 70 -2.540659 3 C py
40 -2.355860 2 C px 41 -2.291556 2 C py
Vector 293 Occ=0.000000D+00 E= 4.148933D+00
MO Center= 4.1D-01, 1.1D+00, -2.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -7.948663 4 C s 68 7.883459 3 C s
101 -6.048225 4 C s 43 5.748054 2 C s
39 -5.224731 2 C s 184 4.494951 7 C s
64 -4.315522 3 C s 126 3.869986 5 C s
93 3.668455 4 C s 73 3.557585 3 C px
Vector 294 Occ=0.000000D+00 E= 4.190316D+00
MO Center= -2.6D-01, 5.4D-01, 6.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.631944 4 C s 43 6.213011 2 C s
101 -5.920138 4 C s 112 5.041859 4 C dxy
126 -4.534668 5 C s 155 -3.958434 6 C s
341 -3.825402 14 H s 184 3.752479 7 C s
73 3.688087 3 C px 83 3.585662 3 C dxy
Vector 295 Occ=0.000000D+00 E= 4.209496D+00
MO Center= -9.3D-01, 2.0D+00, 1.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -6.198124 6 C s 98 6.146531 4 C px
69 5.549709 3 C px 97 -5.174654 4 C s
128 -4.688862 5 C py 68 4.347730 3 C s
10 -3.354599 1 O s 126 2.995105 5 C s
101 2.928086 4 C s 93 2.654544 4 C s
Vector 296 Occ=0.000000D+00 E= 4.227417D+00
MO Center= -6.7D-01, 1.3D+00, 9.8D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.705556 7 C s 41 5.170629 2 C py
69 4.177284 3 C px 98 3.792058 4 C px
300 3.021858 11 O s 39 -2.824948 2 C s
127 -2.764791 5 C px 186 2.483156 7 C py
155 -2.370133 6 C s 157 -2.124756 6 C py
Vector 297 Occ=0.000000D+00 E= 4.297693D+00
MO Center= -5.6D-03, -1.9D-01, 7.0D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.461319 2 C dyy 127 3.408608 5 C px
97 2.895689 4 C s 156 -2.703954 6 C px
199 2.581981 7 C dxy 126 -2.254590 5 C s
35 2.104407 2 C s 39 -2.087084 2 C s
155 2.063737 6 C s 72 -2.039189 3 C s
Vector 298 Occ=0.000000D+00 E= 4.383868D+00
MO Center= -5.3D-01, -6.2D-01, 7.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 7.911610 6 C px 185 7.636933 7 C px
128 6.854125 5 C py 41 -6.546427 2 C py
72 5.210468 3 C s 130 -4.239701 5 C s
69 -4.077128 3 C px 155 -3.962136 6 C s
98 -3.770423 4 C px 43 3.576640 2 C s
Vector 299 Occ=0.000000D+00 E= 4.487149D+00
MO Center= -1.9D-01, 5.8D-01, 3.0D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 -6.780659 5 C dyy 170 6.697063 6 C dxy
56 6.558793 2 C dyy 199 5.904428 7 C dxy
126 5.799150 5 C s 93 5.710239 4 C s
64 -5.674816 3 C s 169 5.598552 6 C dxx
39 -5.342116 2 C s 111 5.354439 4 C dxx
Vector 300 Occ=0.000000D+00 E= 4.543696D+00
MO Center= -4.0D-01, 4.5D-01, 6.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.208311 7 C s 199 4.437023 7 C dxy
331 4.450943 13 H s 351 -4.366399 15 H s
39 -3.518378 2 C s 126 3.485834 5 C s
170 3.109670 6 C dxy 97 -3.027326 4 C s
85 -2.790706 3 C dyy 83 2.774096 3 C dxy
Vector 301 Occ=0.000000D+00 E= 4.622613D+00
MO Center= 4.7D-01, -4.0D-01, -7.2D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.234270 4 C dxy 97 3.123545 4 C s
213 2.852514 8 N s 341 -2.345146 14 H s
169 -2.087322 6 C dxx 180 2.079364 7 C s
143 1.985534 5 C dyy 184 -1.963709 7 C s
198 1.837408 7 C dxx 172 -1.655066 6 C dyy
Vector 302 Occ=0.000000D+00 E= 4.694980D+00
MO Center= -6.0D-02, 4.0D-01, 1.6D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.251475 4 C s 184 -3.375644 7 C s
68 -3.266147 3 C s 127 3.251079 5 C px
341 -3.151146 14 H s 112 2.855948 4 C dxy
331 2.758238 13 H s 155 2.694860 6 C s
114 2.602667 4 C dyy 40 2.587662 2 C px
Vector 303 Occ=0.000000D+00 E= 4.758448D+00
MO Center= 2.5D-01, -5.3D-01, -3.9D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.180782 5 C s 184 4.028235 7 C s
213 -4.017925 8 N s 157 -3.070979 6 C py
97 -2.703370 4 C s 39 -2.415743 2 C s
68 2.164462 3 C s 127 -1.987208 5 C px
186 1.994936 7 C py 43 1.807401 2 C s
Vector 304 Occ=0.000000D+00 E= 4.793159D+00
MO Center= 9.0D-01, -1.7D+00, -1.5D-01, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.475678 7 C s 156 3.372208 6 C px
126 -2.553411 5 C s 128 2.104059 5 C py
39 -1.978217 2 C s 185 1.984349 7 C px
225 1.556840 8 N dyz 231 -1.504580 8 N dyz
40 -1.431846 2 C px 68 1.311225 3 C s
Vector 305 Occ=0.000000D+00 E= 4.822942D+00
MO Center= 8.6D-02, -2.6D-02, -1.7D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 3.002906 7 C dxy 43 2.926014 2 C s
170 2.730350 6 C dxy 102 2.556831 4 C px
72 2.348105 3 C s 351 -1.957941 15 H s
132 -1.772980 5 C py 39 1.758839 2 C s
101 -1.725930 4 C s 41 -1.706689 2 C py
Vector 306 Occ=0.000000D+00 E= 4.879998D+00
MO Center= 3.9D-01, -4.1D-01, -6.2D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.278222 3 C s 126 1.163228 5 C s
130 -0.969570 5 C s 155 -0.960326 6 C s
102 0.915862 4 C px 299 0.891682 11 O pz
68 0.816536 3 C s 133 -0.807509 5 C pz
9 0.791056 1 O pz 295 -0.715332 11 O pz
Vector 307 Occ=0.000000D+00 E= 4.911683D+00
MO Center= -1.9D+00, 2.5D-01, 2.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.361184 1 O pz 275 1.327813 10 O s
72 -1.254802 3 C s 246 -1.240165 9 O s
5 -1.080708 1 O pz 218 1.059223 8 N px
46 -1.011282 2 C pz 13 -0.989273 1 O pz
132 0.863656 5 C py 102 -0.831911 4 C px
Vector 308 Occ=0.000000D+00 E= 4.925574D+00
MO Center= 1.1D+00, -1.7D+00, 5.4D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.471350 2 C s 275 -1.458866 10 O s
218 -1.410113 8 N px 101 -1.341621 4 C s
102 1.224196 4 C px 132 -1.203432 5 C py
126 1.151286 5 C s 161 1.082017 6 C py
157 -1.042727 6 C py 219 -0.954208 8 N py
Vector 309 Occ=0.000000D+00 E= 4.928623D+00
MO Center= 1.2D+00, -1.8D+00, -1.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.769709 3 C s 217 3.433287 8 N s
130 -3.270932 5 C s 246 -2.430159 9 O s
160 -2.362615 6 C px 161 2.126366 6 C py
132 -2.077266 5 C py 159 -2.065378 6 C s
102 1.810997 4 C px 73 1.800116 3 C px
Vector 310 Occ=0.000000D+00 E= 4.949840D+00
MO Center= 1.6D+00, -1.1D+00, -4.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.865075 3 C s 101 3.183928 4 C s
130 -3.151894 5 C s 132 -2.387606 5 C py
159 -2.351834 6 C s 217 2.055027 8 N s
275 -2.046806 10 O s 43 -1.945543 2 C s
45 -1.726979 2 C py 188 -1.691086 7 C s
Vector 311 Occ=0.000000D+00 E= 4.981788D+00
MO Center= -9.5D-01, -1.8D-01, 1.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.155281 2 C s 101 -1.807184 4 C s
54 1.784091 2 C dxy 64 -1.515694 3 C s
190 -1.465474 7 C py 182 1.410068 7 C py
73 1.348305 3 C px 85 -1.334151 3 C dyy
37 1.293764 2 C py 102 1.260492 4 C px
Vector 312 Occ=0.000000D+00 E= 5.011506D+00
MO Center= 7.5D-01, -9.9D-01, -1.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -3.486983 8 N s 170 3.415870 6 C dxy
213 2.410334 8 N s 157 2.140268 6 C py
199 2.104351 7 C dxy 83 -2.001366 3 C dxy
246 1.967387 9 O s 72 1.951382 3 C s
43 1.859123 2 C s 351 -1.742798 15 H s
Vector 313 Occ=0.000000D+00 E= 5.020807D+00
MO Center= -2.0D-01, 1.2D+00, 4.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.683231 3 C dxy 112 2.634743 4 C dxy
72 2.451678 3 C s 184 -2.111364 7 C s
130 -1.979818 5 C s 102 1.917414 4 C px
341 -1.828696 14 H s 331 1.790810 13 H s
132 -1.751612 5 C py 85 -1.718837 3 C dyy
Vector 314 Occ=0.000000D+00 E= 5.146335D+00
MO Center= 1.0D-01, 4.8D-01, -2.6D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 3.545825 6 C dxy 213 -3.458446 8 N s
141 -3.149979 5 C dxy 124 3.096327 5 C py
184 2.843001 7 C s 126 2.769015 5 C s
155 -2.727706 6 C s 199 2.555176 7 C dxy
156 2.322991 6 C px 128 2.191851 5 C py
Vector 315 Occ=0.000000D+00 E= 5.170627D+00
MO Center= 1.6D-01, -7.8D-01, -3.0D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.525528 8 N s 126 -4.057119 5 C s
217 -3.460692 8 N s 184 -3.389984 7 C s
169 -3.324550 6 C dxx 155 3.146131 6 C s
151 -2.943064 6 C s 157 2.747935 6 C py
97 2.506537 4 C s 170 -2.429508 6 C dxy
Vector 316 Occ=0.000000D+00 E= 5.344012D+00
MO Center= 1.1D+00, -1.8D+00, -2.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.697544 5 C s 157 -3.449945 6 C py
213 -3.408065 8 N s 228 3.214649 8 N dxy
155 -2.800489 6 C s 184 2.707926 7 C s
215 -2.676481 8 N py 151 1.938561 6 C s
156 1.939692 6 C px 172 1.800986 6 C dyy
Vector 317 Occ=0.000000D+00 E= 5.372603D+00
MO Center= 7.8D-01, -1.8D+00, -5.7D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.830808 7 C s 170 -2.501849 6 C dxy
169 2.297875 6 C dxx 127 -1.858460 5 C px
180 -1.863609 7 C s 230 -1.850899 8 N dyy
101 1.782340 4 C s 227 1.721735 8 N dxx
43 -1.676641 2 C s 155 -1.679942 6 C s
Vector 318 Occ=0.000000D+00 E= 5.588727D+00
MO Center= -2.0D+00, 8.5D-01, 2.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.460744 7 C s 40 -2.116781 2 C px
53 -1.926356 2 C dxx 83 -1.539586 3 C dxy
199 1.526431 7 C dxy 8 1.500341 1 O py
331 -1.254708 13 H s 39 -1.241920 2 C s
68 1.136061 3 C s 127 1.131427 5 C px
Vector 319 Occ=0.000000D+00 E= 5.662227D+00
MO Center= 1.1D+00, 8.4D-01, -1.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.904691 6 C s 184 -5.875941 7 C s
126 -4.309571 5 C s 157 3.811321 6 C py
127 3.717095 5 C px 97 3.503296 4 C s
39 3.148969 2 C s 186 -3.075386 7 C py
68 -2.969853 3 C s 170 -2.693500 6 C dxy
Vector 320 Occ=0.000000D+00 E= 6.013143D+00
MO Center= -8.2D-01, 7.4D-01, 1.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.281439 3 C s 101 3.629781 4 C s
130 -2.893044 5 C s 43 -2.632885 2 C s
155 -2.273599 6 C s 132 -2.081106 5 C py
127 -1.929806 5 C px 45 -1.919540 2 C py
97 -1.876838 4 C s 213 -1.811813 8 N s
Vector 321 Occ=0.000000D+00 E= 6.078469D+00
MO Center= -1.3D-01, 4.9D-01, 1.8D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.088062 3 C s 112 -2.999212 4 C dxy
83 -2.959803 3 C dxy 97 -2.959757 4 C s
199 2.569125 7 C dxy 56 2.403614 2 C dyy
184 2.389057 7 C s 143 -2.246626 5 C dyy
170 2.221018 6 C dxy 155 -1.862904 6 C s
Vector 322 Occ=0.000000D+00 E= 6.095614D+00
MO Center= 1.1D+00, -1.6D+00, -1.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.931204 4 C s 184 -2.737067 7 C s
170 -2.566657 6 C dxy 155 2.525216 6 C s
126 -2.410822 5 C s 143 2.403375 5 C dyy
68 -2.230688 3 C s 39 2.114980 2 C s
213 -1.967939 8 N s 112 1.880562 4 C dxy
Vector 323 Occ=0.000000D+00 E= 6.268214D+00
MO Center= 1.1D+00, -2.1D+00, -2.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 1.730010 8 N px 212 -1.548884 8 N pz
246 -1.321993 9 O s 258 1.327444 9 O dxz
275 1.296407 10 O s 239 1.275107 9 O px
269 1.017356 10 O py 231 0.989118 8 N dyz
228 -0.975771 8 N dxy 289 -0.976408 10 O dyz
Vector 324 Occ=0.000000D+00 E= 6.625691D+00
MO Center= 1.0D+00, -2.3D+00, -6.5D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -1.330007 7 C s 157 1.252590 6 C py
39 1.216993 2 C s 126 -1.214741 5 C s
213 1.145373 8 N s 186 -0.812711 7 C py
254 0.794738 9 O dyz 127 0.752830 5 C px
251 0.747012 9 O dxy 97 0.742591 4 C s
Vector 325 Occ=0.000000D+00 E= 6.664463D+00
MO Center= 1.3D+00, -2.1D+00, -3.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.576899 3 C s 130 -1.310387 5 C s
254 -1.177302 9 O dyz 156 1.145133 6 C px
126 -0.980823 5 C s 184 0.900292 7 C s
102 0.881426 4 C px 132 -0.872862 5 C py
251 -0.877157 9 O dxy 73 0.787390 3 C px
Vector 326 Occ=0.000000D+00 E= 6.703683D+00
MO Center= 1.3D+00, -2.1D+00, -3.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.786341 8 N s 213 1.239209 8 N s
157 1.176806 6 C py 72 -1.132429 3 C s
156 -1.005637 6 C px 184 -0.841545 7 C s
155 -0.754354 6 C s 161 0.746617 6 C py
253 -0.742859 9 O dyy 281 0.737966 10 O dxz
Vector 327 Occ=0.000000D+00 E= 6.711813D+00
MO Center= 1.0D+00, -2.3D+00, -7.9D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.180938 7 C s 39 -1.667335 2 C s
72 -1.145125 3 C s 214 -1.068589 8 N px
280 1.057449 10 O dxy 242 0.995878 9 O s
186 0.947845 7 C py 216 0.931558 8 N pz
126 -0.910518 5 C s 271 -0.899600 10 O s
Vector 328 Occ=0.000000D+00 E= 6.735459D+00
MO Center= -1.3D+00, 6.7D-01, 1.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.585641 1 O dyz 312 1.120878 11 O dyz
28 -0.961091 1 O dyz 318 -0.680011 11 O dyz
72 0.431617 3 C s 57 0.352485 2 C dyz
102 0.336858 4 C px 130 -0.334291 5 C s
217 0.321451 8 N s 132 -0.301525 5 C py
Vector 329 Occ=0.000000D+00 E= 6.756186D+00
MO Center= 4.5D-01, 7.1D-01, -4.3D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
312 1.569829 11 O dyz 22 -1.151231 1 O dyz
318 -0.977170 11 O dyz 72 0.766196 3 C s
28 0.714414 1 O dyz 130 -0.569738 5 C s
144 0.492244 5 C dyz 132 -0.471038 5 C py
102 0.456242 4 C px 57 -0.392674 2 C dyz
Vector 330 Occ=0.000000D+00 E= 6.800252D+00
MO Center= -2.0D+00, 7.2D-01, 2.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.708878 1 O dxz 26 -1.130132 1 O dxz
310 -0.902657 11 O dxz 55 -0.625565 2 C dxz
316 0.595639 11 O dxz 142 0.329184 5 C dxz
184 0.298949 7 C s 13 -0.271173 1 O pz
155 -0.237261 6 C s 18 0.224984 1 O dxx
Vector 331 Occ=0.000000D+00 E= 6.818092D+00
MO Center= 1.2D+00, -1.8D+00, -1.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.914279 2 C s 170 -0.854912 6 C dxy
283 -0.833218 10 O dyz 280 -0.784305 10 O dxy
184 -0.739340 7 C s 213 0.714019 8 N s
310 0.705973 11 O dxz 289 0.627283 10 O dyz
250 -0.596719 9 O dxx 199 -0.575270 7 C dxy
Vector 332 Occ=0.000000D+00 E= 6.822779D+00
MO Center= 1.1D+00, 2.5D-01, -1.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 1.570285 11 O dxz 316 -1.071244 11 O dxz
20 0.842637 1 O dxz 142 -0.741679 5 C dxz
26 -0.577470 1 O dxz 170 0.545759 6 C dxy
199 0.384857 7 C dxy 55 -0.379391 2 C dxz
155 0.377563 6 C s 173 -0.367621 6 C dyz
Vector 333 Occ=0.000000D+00 E= 6.861743D+00
MO Center= 1.1D+00, -2.2D+00, -1.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.269061 5 C s 156 -2.174538 6 C px
184 -1.866013 7 C s 128 -1.442375 5 C py
157 -1.440611 6 C py 72 1.118570 3 C s
185 -1.085566 7 C px 101 0.925367 4 C s
214 0.883731 8 N px 280 0.752393 10 O dxy
Vector 334 Occ=0.000000D+00 E= 6.907787D+00
MO Center= 1.2D+00, -2.2D+00, -2.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.914094 7 C s 156 1.553416 6 C px
126 -0.967361 5 C s 251 -0.925009 9 O dxy
128 0.899076 5 C py 281 -0.866096 10 O dxz
185 0.852605 7 C px 101 -0.731736 4 C s
254 0.722980 9 O dyz 157 0.689077 6 C py
Vector 335 Occ=0.000000D+00 E= 7.046262D+00
MO Center= 1.2D+00, -2.2D+00, -2.0D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.338795 8 N s 157 1.834223 6 C py
215 1.769059 8 N py 184 -1.142042 7 C s
251 -1.089048 9 O dxy 126 -1.054084 5 C s
257 1.017039 9 O dxy 156 -0.941479 6 C px
186 -0.940010 7 C py 39 0.884342 2 C s
Vector 336 Occ=0.000000D+00 E= 7.104413D+00
MO Center= -1.5D+00, 6.9D-01, 2.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.054377 1 O s 101 -2.632371 4 C s
72 -2.491527 3 C s 300 2.125083 11 O s
54 1.885708 2 C dxy 43 1.810372 2 C s
12 1.655230 1 O py 184 -1.644341 7 C s
130 1.469433 5 C s 141 -1.358471 5 C dxy
Vector 337 Occ=0.000000D+00 E= 7.159128D+00
MO Center= 6.7D-01, 6.8D-01, -7.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.243194 11 O s 155 -3.442830 6 C s
72 -2.913918 3 C s 184 2.787403 7 C s
10 -2.437983 1 O s 141 -2.180788 5 C dxy
302 1.957436 11 O py 130 1.930529 5 C s
132 1.929793 5 C py 98 1.796227 4 C px
Vector 338 Occ=0.000000D+00 E= 7.238543D+00
MO Center= -1.1D+00, 1.3D-01, 4.2D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.450714 1 O s 72 -3.046727 3 C s
300 2.465860 11 O s 242 2.313490 9 O s
40 2.247531 2 C px 130 2.128676 5 C s
101 -2.067068 4 C s 35 -1.894421 2 C s
68 -1.802035 3 C s 213 -1.759785 8 N s
Vector 339 Occ=0.000000D+00 E= 7.240849D+00
MO Center= 8.7D-01, -1.8D+00, 1.3D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.900093 10 O s 300 3.209274 11 O s
242 -2.961843 9 O s 214 2.220525 8 N px
126 1.988397 5 C s 127 -1.916629 5 C px
216 -1.849962 8 N pz 10 1.808455 1 O s
155 -1.662776 6 C s 72 -1.620930 3 C s
Vector 340 Occ=0.000000D+00 E= 7.253936D+00
MO Center= 4.0D-01, 4.2D-01, -9.7D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.551594 11 O s 10 -4.126847 1 O s
68 3.840669 3 C s 155 -3.832640 6 C s
97 -3.808658 4 C s 184 3.697938 7 C s
39 -2.409719 2 C s 35 2.191844 2 C s
126 2.117934 5 C s 122 -2.093784 5 C s
Vector 341 Occ=0.000000D+00 E= 7.280648D+00
MO Center= 1.3D+00, -1.6D+00, -1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.161219 11 O s 127 -3.619995 5 C px
97 -3.343820 4 C s 126 3.181677 5 C s
157 -3.098956 6 C py 217 -3.060685 8 N s
271 -3.013290 10 O s 184 2.985348 7 C s
242 -2.671892 9 O s 215 -2.503468 8 N py
Vector 342 Occ=0.000000D+00 E= 7.357244D+00
MO Center= -1.7D+00, 7.0D-01, 2.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.130942 1 O px 40 1.895280 2 C px
127 -1.883236 5 C px 68 -1.821593 3 C s
53 -1.654457 2 C dxx 10 1.521377 1 O s
97 -1.474715 4 C s 126 1.456867 5 C s
43 -1.446614 2 C s 101 1.419534 4 C s
Vector 343 Occ=0.000000D+00 E= 7.374650D+00
MO Center= 8.7D-01, 6.0D-01, -1.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.257464 4 C s 68 -2.659727 3 C s
72 -2.547318 3 C s 127 2.268343 5 C px
43 -2.212674 2 C s 130 2.152106 5 C s
102 -2.092413 4 C px 301 2.077609 11 O px
184 -1.993728 7 C s 73 -1.804910 3 C px
Vector 344 Occ=0.000000D+00 E= 8.474799D+00
MO Center= -4.8D-01, 1.1D+00, 7.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.813219 3 C s 39 3.377400 2 C s
93 3.293042 4 C s 180 2.944505 7 C s
122 2.658320 5 C s 217 -2.468005 8 N s
35 2.433974 2 C s 126 2.396164 5 C s
97 2.376797 4 C s 155 2.338530 6 C s
Vector 345 Occ=0.000000D+00 E= 8.582203D+00
MO Center= -4.4D-01, 7.8D-01, 7.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.172873 2 C s 126 -4.034916 5 C s
93 -3.579305 4 C s 180 3.572689 7 C s
35 3.317967 2 C s 122 -3.167146 5 C s
52 -1.744201 2 C dzz 47 -1.732872 2 C dxx
140 1.724896 5 C dxx 50 -1.711937 2 C dyy
Vector 346 Occ=0.000000D+00 E= 8.588183D+00
MO Center= -2.9D-01, 5.7D-01, 4.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.104037 6 C s 155 3.798820 6 C s
64 -3.621450 3 C s 217 -2.884870 8 N s
180 2.729113 7 C s 68 -2.676669 3 C s
122 2.228430 5 C s 168 -2.004679 6 C dzz
163 -1.980772 6 C dxx 166 -1.983166 6 C dyy
Vector 347 Occ=0.000000D+00 E= 8.788353D+00
MO Center= -4.3D-01, 7.5D-01, 6.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.339458 5 C s 39 5.612731 2 C s
155 -4.473853 6 C s 68 -3.698731 3 C s
35 3.173301 2 C s 122 2.904679 5 C s
151 -2.306264 6 C s 53 -2.176664 2 C dxx
64 -2.180235 3 C s 97 -2.093751 4 C s
Vector 348 Occ=0.000000D+00 E= 8.806150D+00
MO Center= -4.1D-01, 8.5D-01, 7.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.712849 4 C s 184 5.403478 7 C s
68 -4.467235 3 C s 155 -3.978848 6 C s
180 3.153768 7 C s 93 3.100523 4 C s
43 2.694356 2 C s 64 -2.471179 3 C s
101 -2.363432 4 C s 151 -2.310886 6 C s
Vector 349 Occ=0.000000D+00 E= 8.929647D+00
MO Center= -4.5D-01, 6.9D-01, 7.1D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.718883 7 C s 39 7.545536 2 C s
155 7.524815 6 C s 126 -7.338228 5 C s
97 7.228230 4 C s 68 -7.059993 3 C s
180 -2.201700 7 C s 151 1.962929 6 C s
93 1.883197 4 C s 64 -1.841947 3 C s
Vector 350 Occ=0.000000D+00 E= 1.258467D+01
MO Center= 9.2D-01, -1.7D+00, -1.5D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 6.864062 8 N s 213 6.885916 8 N s
226 -3.235220 8 N dzz 221 -3.219054 8 N dxx
224 -3.228768 8 N dyy 227 -2.643998 8 N dxx
230 -2.616299 8 N dyy 232 -2.594327 8 N dzz
205 -1.849434 8 N s 217 -1.180687 8 N s
Vector 351 Occ=0.000000D+00 E= 1.759708D+01
MO Center= -1.7D+00, -1.5D-01, 2.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.194289 1 O s 10 5.522658 1 O s
267 -3.025282 10 O s 217 -2.818728 8 N s
238 -2.744839 9 O s 18 -2.703606 1 O dxx
21 -2.690470 1 O dyy 23 -2.701730 1 O dzz
271 -2.678777 10 O s 242 -2.530218 9 O s
Vector 352 Occ=0.000000D+00 E= 1.762489D+01
MO Center= -1.7D-01, -1.3D+00, -3.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.793598 8 N s 238 4.586672 9 O s
6 4.306357 1 O s 242 4.262322 9 O s
267 4.226576 10 O s 271 3.933791 10 O s
10 3.853446 1 O s 246 -3.430748 9 O s
72 3.150331 3 C s 275 -3.163930 10 O s
Vector 353 Occ=0.000000D+00 E= 1.765456D+01
MO Center= 2.2D+00, 6.2D-01, -2.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 7.296093 11 O s 300 7.158208 11 O s
126 3.908257 5 C s 155 -3.288881 6 C s
308 -3.230210 11 O dxx 313 -3.222969 11 O dzz
311 -3.204358 11 O dyy 97 -3.052497 4 C s
217 2.765732 8 N s 317 -2.774454 11 O dyy
Vector 354 Occ=0.000000D+00 E= 1.782282D+01
MO Center= 1.2D+00, -2.2D+00, -2.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.484926 9 O s 275 -6.490271 10 O s
242 -5.735208 9 O s 271 5.759547 10 O s
238 -5.238579 9 O s 267 5.239968 10 O s
218 -3.312248 8 N px 220 2.921130 8 N pz
250 2.348425 9 O dxx 253 2.341984 9 O dyy
Vector 355 Occ=0.000000D+00 E= 3.454311D+01
MO Center= -4.4D-01, 1.1D+00, 7.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.507916 4 C s 39 4.106522 2 C s
64 3.444580 3 C s 155 3.436002 6 C s
93 3.288537 4 C s 180 2.915580 7 C s
101 -2.856907 4 C s 43 2.700809 2 C s
217 -2.638906 8 N s 89 -2.500484 4 C s
Vector 356 Occ=0.000000D+00 E= 3.548600D+01
MO Center= -8.8D-01, 1.2D+00, 1.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.820107 3 C s 184 -5.592683 7 C s
97 -4.855548 4 C s 64 4.056455 3 C s
155 3.486610 6 C s 60 -3.366441 3 C s
43 -2.965041 2 C s 85 -2.811156 3 C dyy
180 -2.795518 7 C s 176 2.489873 7 C s
Vector 357 Occ=0.000000D+00 E= 3.563865D+01
MO Center= -7.1D-01, 1.2D+00, 1.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.954471 2 C s 97 -4.257098 4 C s
126 3.968494 5 C s 35 3.586390 2 C s
93 -3.346544 4 C s 31 -3.127749 2 C s
68 -2.990726 3 C s 53 -2.609945 2 C dxx
89 2.573251 4 C s 184 -2.339007 7 C s
Vector 358 Occ=0.000000D+00 E= 3.571125D+01
MO Center= 1.1D-01, 4.1D-01, -7.2D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.614546 5 C s 155 -5.320756 6 C s
180 -4.105084 7 C s 122 3.523258 5 C s
118 -3.070231 5 C s 93 2.772922 4 C s
176 2.608190 7 C s 143 -2.485772 5 C dyy
140 -2.456964 5 C dxx 145 -2.104394 5 C dzz
Vector 359 Occ=0.000000D+00 E= 3.587589D+01
MO Center= -2.7D-01, 2.3D-01, 3.8D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -5.031962 6 C s 39 4.637121 2 C s
151 -4.477844 6 C s 35 3.416638 2 C s
147 3.275002 6 C s 122 -3.034269 5 C s
217 2.742300 8 N s 172 2.591158 6 C dyy
31 -2.508231 2 C s 169 2.102430 6 C dxx
Vector 360 Occ=0.000000D+00 E= 3.630294D+01
MO Center= -3.1D-01, 5.2D-01, 5.0D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.839310 6 C s 126 4.552088 5 C s
184 4.536031 7 C s 39 -3.697415 2 C s
97 -3.386009 4 C s 180 3.295042 7 C s
151 -3.225807 6 C s 122 2.889870 5 C s
68 2.815415 3 C s 93 -2.772873 4 C s
Vector 361 Occ=0.000000D+00 E= 5.060941D+01
MO Center= 9.2D-01, -1.7D+00, -1.5D-01, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.837168 8 N s 209 5.560802 8 N s
205 -4.501820 8 N s 230 -2.739935 8 N dyy
227 -2.717066 8 N dxx 204 2.647915 8 N s
226 -2.653494 8 N dzz 232 -2.652420 8 N dzz
221 -2.630124 8 N dxx 224 -2.631624 8 N dyy
Vector 362 Occ=0.000000D+00 E= 6.693665D+01
MO Center= 7.2D-01, -2.0D+00, -1.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.018088 8 N s 271 4.772205 10 O s
242 4.633432 9 O s 275 -3.935165 10 O s
246 -3.878051 9 O s 267 3.579455 10 O s
238 3.454633 9 O s 263 -2.984112 10 O s
72 2.918027 3 C s 234 -2.880407 9 O s
Vector 363 Occ=0.000000D+00 E= 6.711091D+01
MO Center= -2.3D+00, 4.5D-01, 2.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.285253 1 O s 6 4.800715 1 O s
2 -3.979571 1 O s 217 3.366065 8 N s
14 -3.045822 1 O s 43 2.795545 2 C s
39 2.610335 2 C s 1 2.472694 1 O s
24 -2.374753 1 O dxx 27 -2.330362 1 O dyy
Vector 364 Occ=0.000000D+00 E= 6.735524D+01
MO Center= 2.0D+00, 7.4D-01, -2.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.429751 11 O s 296 4.992350 11 O s
126 4.517676 5 C s 292 -4.224361 11 O s
155 -3.902930 6 C s 97 -3.799600 4 C s
127 -3.188334 5 C px 68 3.112123 3 C s
184 2.998865 7 C s 304 -2.837086 11 O s
Vector 365 Occ=0.000000D+00 E= 6.770138D+01
MO Center= 1.1D+00, -2.2D+00, -1.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -7.408323 10 O s 246 7.256336 9 O s
271 6.029011 10 O s 242 -5.933020 9 O s
218 -3.777923 8 N px 267 3.667728 10 O s
238 -3.607058 9 O s 220 3.336071 8 N pz
263 -3.145253 10 O s 234 3.094020 9 O s
center of mass
--------------
x = 0.04110948 y = -0.10105717 z = -0.00840977
moments of inertia (a.u.)
------------------
1382.741207824960 457.228129844643 262.041198519434
457.228129844643 1618.351347799274 -54.088707920236
262.041198519434 -54.088707920236 2841.364018911852
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 -0.706383 -0.400853 -0.400853 0.095324
1 0 1 0 2.627252 1.578571 1.578571 -0.529890
1 0 0 1 0.170848 0.095359 0.095359 -0.019869
2 2 0 0 -43.946088 -429.384146 -429.384146 814.822204
2 1 1 0 2.341495 116.913921 116.913921 -231.486347
2 1 0 1 0.993086 68.861546 68.861546 -136.730006
2 0 2 0 -43.827624 -369.824458 -369.824458 695.821293
2 0 1 1 0.539308 -13.775441 -13.775441 28.090190
2 0 0 2 -48.723775 -44.703905 -44.703905 40.684035
Line search:
step= 1.00 grad=-7.8D-06 hess= 2.0D-06 energy= -586.755975 mode=downhill
new step= 1.95 predicted energy= -586.755977
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 5
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -3.17377592 0.72581343 0.43360435
2 C 6.0000 -1.81318387 0.78373668 0.25626971
3 C 6.0000 -1.10278165 1.98868081 0.16816436
4 C 6.0000 0.27685838 1.97790679 -0.01439487
5 C 6.0000 0.99392680 0.77917404 -0.13239950
6 C 6.0000 0.26008710 -0.42167064 -0.04116955
7 C 6.0000 -1.11975121 -0.41968651 0.16601661
8 N 7.0000 0.91662736 -1.73558254 -0.15139407
9 O 8.0000 1.92328167 -1.81680357 -0.86077610
10 O 8.0000 0.39709514 -2.67828257 0.46212723
11 O 8.0000 2.34765144 0.76040071 -0.28939885
12 H 1.0000 -3.52273845 1.63039474 0.48025966
13 H 1.0000 -1.62807376 2.94297503 0.24415519
14 H 1.0000 0.81941833 2.92417060 -0.06904463
15 H 1.0000 -1.63706977 -1.37208098 0.25693504
16 H 1.0000 2.66774461 1.67675997 -0.23848456
Atomic Mass
-----------
O 15.994910
C 12.000000
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 596.8787899544
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0767690758 -0.5461069387 -0.0124047331
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 369
number of shells: 151
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 18.0 434
C 0.70 49 15.0 434
N 0.65 49 16.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 764
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.74514E-07
Largest S eigenvalue : 8.45089E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
6.75D-07 1.83D-06 6.17D-06 8.45D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Time after variat. SCF: 2109.6
Time prior to 1st pass: 2109.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250574
Stack Space remaining (MW): 62.26 62256852
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -586.7558648501 -1.18D+03 1.70D-04 7.65D-04 2138.2
d= 0,ls=0.0,diis 2 -586.7559747237 -1.10D-04 3.50D-05 2.02D-05 2167.0
d= 0,ls=0.0,diis 3 -586.7559673010 7.42D-06 2.43D-05 9.31D-05 2195.6
d= 0,ls=0.0,diis 4 -586.7559730027 -5.70D-06 1.24D-05 3.57D-05 2223.9
d= 0,ls=0.0,diis 5 -586.7559763163 -3.31D-06 2.31D-06 2.49D-06 2252.3
d= 0,ls=0.0,diis 6 -586.7559765560 -2.40D-07 3.55D-07 2.58D-08 2280.8
Total DFT energy = -586.755976555969
One electron energy = -1984.935684879766
Coulomb energy = 876.253075094286
Exchange-Corr. energy = -74.952156724916
Nuclear repulsion energy = 596.878789954427
Numeric. integr. density = 79.999993714120
Total iterative time = 171.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.881126D+01
MO Center= 2.3D+00, 7.6D-01, -2.9D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.553295 11 O s 292 0.461801 11 O s
300 0.047643 11 O s 126 0.029537 5 C s
155 -0.026318 6 C s
Vector 2 Occ=2.000000D+00 E=-1.880710D+01
MO Center= -3.2D+00, 7.3D-01, 4.3D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.553288 1 O s 2 0.461857 1 O s
10 0.043394 1 O s
Vector 3 Occ=2.000000D+00 E=-1.878229D+01
MO Center= 1.9D+00, -1.8D+00, -8.6D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.553239 9 O s 234 0.461888 9 O s
246 -0.054621 9 O s 242 0.048146 9 O s
217 0.036799 8 N s
Vector 4 Occ=2.000000D+00 E=-1.878153D+01
MO Center= 4.0D-01, -2.7D+00, 4.6D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.553242 10 O s 263 0.461885 10 O s
275 -0.054306 10 O s 271 0.048011 10 O s
217 0.036553 8 N s 72 0.029471 3 C s
Vector 5 Occ=2.000000D+00 E=-1.420954D+01
MO Center= 9.2D-01, -1.7D+00, -1.5D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.559855 8 N s 205 0.455964 8 N s
213 0.054012 8 N s 209 0.027277 8 N s
Vector 6 Occ=2.000000D+00 E=-9.984533D+00
MO Center= 9.9D-01, 7.8D-01, -1.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565883 5 C s 118 0.450588 5 C s
126 0.057341 5 C s 122 0.040842 5 C s
Vector 7 Occ=2.000000D+00 E=-9.974056D+00
MO Center= -1.8D+00, 7.8D-01, 2.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565873 2 C s 31 0.450625 2 C s
39 0.071053 2 C s 35 0.037238 2 C s
53 -0.025346 2 C dxx
Vector 8 Occ=2.000000D+00 E=-9.959764D+00
MO Center= 2.6D-01, -4.2D-01, -4.1D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565843 6 C s 147 0.450448 6 C s
155 0.061499 6 C s 151 0.037925 6 C s
217 -0.029270 8 N s 172 -0.025820 6 C dyy
Vector 9 Occ=2.000000D+00 E=-9.926167D+00
MO Center= -1.1D+00, 2.0D+00, 1.6D-01, r^2= 7.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.559046 3 C s 60 0.445337 3 C s
88 0.086886 4 C s 89 0.069313 4 C s
68 0.043792 3 C s 64 0.043105 3 C s
155 0.028005 6 C s
Vector 10 Occ=2.000000D+00 E=-9.924861D+00
MO Center= 2.4D-01, 2.0D+00, -1.0D-02, r^2= 7.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.559058 4 C s 89 0.445325 4 C s
59 -0.086980 3 C s 60 -0.069184 3 C s
97 0.047060 4 C s 93 0.040698 4 C s
184 0.030959 7 C s
Vector 11 Occ=2.000000D+00 E=-9.918288D+00
MO Center= -1.1D+00, -4.2D-01, 1.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565769 7 C s 176 0.450542 7 C s
180 0.046278 7 C s 101 -0.038682 4 C s
43 0.036144 2 C s 97 0.035556 4 C s
184 0.031497 7 C s
Vector 12 Occ=2.000000D+00 E=-1.128329D+00
MO Center= 1.0D+00, -2.0D+00, -1.8D-01, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.397930 8 N s 238 0.265829 9 O s
267 0.259495 10 O s 242 0.147390 9 O s
271 0.144670 10 O s 213 0.143247 8 N s
205 -0.139193 8 N s 204 -0.093466 8 N s
234 -0.090588 9 O s 217 0.089829 8 N s
Vector 13 Occ=2.000000D+00 E=-1.004544D+00
MO Center= 2.1D+00, 8.7D-01, -2.4D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.498789 11 O s 300 0.336046 11 O s
292 -0.168446 11 O s 126 0.159343 5 C s
122 0.144978 5 C s 155 -0.116377 6 C s
291 -0.110455 11 O s 127 -0.092947 5 C px
97 -0.088261 4 C s 360 0.085897 16 H s
Vector 14 Occ=2.000000D+00 E=-9.970866D-01
MO Center= -2.9D+00, 8.7D-01, 4.0D-01, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.504605 1 O s 10 0.331351 1 O s
2 -0.169938 1 O s 35 0.144948 2 C s
39 0.117744 2 C s 1 -0.111472 1 O s
320 0.087474 12 H s 184 -0.080119 7 C s
36 -0.072612 2 C px 68 -0.068172 3 C s
Vector 15 Occ=2.000000D+00 E=-9.652997D-01
MO Center= 1.1D+00, -2.0D+00, -1.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.355641 9 O s 267 -0.356380 10 O s
271 -0.234842 10 O s 242 0.232330 9 O s
210 0.148038 8 N px 212 -0.127390 8 N pz
234 -0.119547 9 O s 263 0.119950 10 O s
206 0.103612 8 N px 208 -0.088978 8 N pz
Vector 16 Occ=2.000000D+00 E=-8.155105D-01
MO Center= -2.2D-01, 4.4D-01, 3.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.264984 6 C s 180 0.207081 7 C s
93 0.178376 4 C s 122 0.177910 5 C s
64 0.175836 3 C s 35 0.157936 2 C s
296 -0.105411 11 O s 147 -0.095539 6 C s
6 -0.090402 1 O s 184 0.080673 7 C s
Vector 17 Occ=2.000000D+00 E=-7.434073D-01
MO Center= -3.9D-02, 3.2D-01, 8.0D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.258313 6 C s 64 0.245869 3 C s
93 0.223274 4 C s 211 -0.132607 8 N py
209 -0.129257 8 N s 267 0.123196 10 O s
35 0.120839 2 C s 238 0.116358 9 O s
217 0.114273 8 N s 271 0.097947 10 O s
Vector 18 Occ=2.000000D+00 E=-7.018172D-01
MO Center= -5.8D-01, 6.5D-01, 9.0D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.265303 2 C s 180 0.256357 7 C s
122 -0.240968 5 C s 93 -0.205183 4 C s
296 0.113886 11 O s 6 -0.110064 1 O s
184 0.101409 7 C s 176 -0.094759 7 C s
31 -0.091196 2 C s 43 -0.084343 2 C s
Vector 19 Occ=2.000000D+00 E=-6.473935D-01
MO Center= 7.3D-03, 2.2D-01, 2.9D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.263858 3 C s 122 -0.217181 5 C s
209 0.215284 8 N s 180 -0.155310 7 C s
267 -0.145174 10 O s 238 -0.141320 9 O s
153 -0.132957 6 C py 213 0.130036 8 N s
271 -0.127667 10 O s 211 0.126786 8 N py
Vector 20 Occ=2.000000D+00 E=-5.988124D-01
MO Center= 2.8D-01, 8.2D-01, -1.5D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.221141 4 C s 180 0.181362 7 C s
35 -0.174681 2 C s 122 -0.148377 5 C s
97 0.129781 4 C s 297 0.123533 11 O px
298 0.121761 11 O py 124 0.119907 5 C py
152 -0.107131 6 C px 361 0.099792 16 H s
Vector 21 Occ=2.000000D+00 E=-5.739288D-01
MO Center= -1.2D+00, 4.7D-01, 1.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.176642 8 N s 7 0.174245 1 O px
8 -0.137634 1 O py 151 -0.137867 6 C s
35 0.132958 2 C s 11 0.122359 1 O px
321 -0.122342 12 H s 3 0.119394 1 O px
93 0.119642 4 C s 64 -0.118765 3 C s
Vector 22 Occ=2.000000D+00 E=-5.272588D-01
MO Center= 5.7D-01, 5.4D-01, -6.9D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.219402 3 C s 130 -0.164699 5 C s
297 -0.161023 11 O px 102 0.156604 4 C px
123 0.150825 5 C px 184 0.136203 7 C s
298 -0.136332 11 O py 132 -0.119494 5 C py
180 0.119857 7 C s 209 -0.117394 8 N s
Vector 23 Occ=2.000000D+00 E=-5.083232D-01
MO Center= 1.6D-01, -6.0D-01, 4.4D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -0.201350 10 O s 267 -0.194428 10 O s
209 0.191882 8 N s 242 -0.167637 9 O s
238 -0.166314 9 O s 151 -0.153032 6 C s
297 -0.142473 11 O px 7 -0.138716 1 O px
101 -0.133378 4 C s 43 0.121468 2 C s
Vector 24 Occ=2.000000D+00 E=-4.882325D-01
MO Center= 3.3D-01, -3.4D-01, -8.8D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.201992 4 C s 72 0.176598 3 C s
210 0.173586 8 N px 212 0.160885 8 N pz
43 -0.146444 2 C s 241 0.127453 9 O pz
124 -0.119293 5 C py 65 0.116075 3 C px
94 -0.112263 4 C px 206 0.112714 8 N px
Vector 25 Occ=2.000000D+00 E=-4.746624D-01
MO Center= 4.1D-01, -6.6D-01, -8.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.204808 8 N pz 72 0.188668 3 C s
211 0.152153 8 N py 239 0.142214 9 O px
130 -0.133732 5 C s 208 0.133815 8 N pz
270 0.132632 10 O pz 216 0.124102 8 N pz
242 0.119626 9 O s 238 0.118003 9 O s
Vector 26 Occ=2.000000D+00 E=-4.638478D-01
MO Center= -2.0D-01, -6.8D-01, 1.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 0.199245 10 O s 267 0.177994 10 O s
212 -0.153938 8 N pz 211 0.134192 8 N py
269 -0.131169 10 O py 36 0.111778 2 C px
7 -0.109636 1 O px 331 -0.107390 13 H s
268 -0.105761 10 O px 242 -0.104043 9 O s
Vector 27 Occ=2.000000D+00 E=-4.526198D-01
MO Center= 5.4D-01, -8.2D-01, -1.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -0.208032 9 O s 210 0.201960 8 N px
238 -0.172740 9 O s 271 0.165828 10 O s
241 0.140100 9 O pz 269 -0.138371 10 O py
267 0.134610 10 O s 239 -0.133887 9 O px
206 0.131817 8 N px 65 -0.114750 3 C px
Vector 28 Occ=2.000000D+00 E=-4.187812D-01
MO Center= -2.2D-01, 1.1D+00, 5.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.207669 4 C py 341 0.190044 14 H s
91 0.145273 4 C py 182 0.143285 7 C py
340 0.143477 14 H s 351 -0.137290 15 H s
122 -0.115496 5 C s 64 -0.114475 3 C s
151 0.112078 6 C s 35 0.109298 2 C s
Vector 29 Occ=2.000000D+00 E=-4.036665D-01
MO Center= -5.1D-01, 5.3D-01, 5.2D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.178354 7 C px 152 0.164812 6 C px
177 -0.127767 7 C px 37 -0.125007 2 C py
331 0.120491 13 H s 7 -0.115810 1 O px
66 0.115080 3 C py 148 0.115331 6 C px
65 -0.096254 3 C px 122 0.093504 5 C s
Vector 30 Occ=2.000000D+00 E=-3.995373D-01
MO Center= -1.6D-01, 6.9D-01, 2.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.172898 5 C pz 299 0.172990 11 O pz
38 0.154476 2 C pz 9 0.145794 1 O pz
303 0.145179 11 O pz 13 0.123483 1 O pz
295 0.117565 11 O pz 96 0.114909 4 C pz
67 0.109406 3 C pz 121 0.109893 5 C pz
Vector 31 Occ=2.000000D+00 E=-3.875384D-01
MO Center= -7.7D-01, 4.0D-01, 1.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.188882 1 O py 10 -0.170604 1 O s
351 0.153556 15 H s 297 0.144611 11 O px
12 0.139742 1 O py 298 -0.135271 11 O py
6 -0.134499 1 O s 4 0.131841 1 O py
186 -0.128040 7 C py 182 -0.126598 7 C py
Vector 32 Occ=2.000000D+00 E=-3.711672D-01
MO Center= -5.9D-01, 7.7D-01, 8.9D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.239464 1 O pz 299 -0.228034 11 O pz
13 0.205914 1 O pz 303 -0.194325 11 O pz
38 0.172180 2 C pz 5 0.163126 1 O pz
295 -0.155278 11 O pz 125 -0.149175 5 C pz
34 0.111039 2 C pz 121 -0.096679 5 C pz
Vector 33 Occ=2.000000D+00 E=-3.465591D-01
MO Center= 5.3D-01, 9.4D-01, -5.4D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 0.231488 11 O py 101 -0.187237 4 C s
302 0.177171 11 O py 300 -0.176208 11 O s
72 -0.165559 3 C s 294 0.161070 11 O py
297 -0.158172 11 O px 94 -0.153512 4 C px
65 0.145901 3 C px 8 0.144742 1 O py
Vector 34 Occ=2.000000D+00 E=-3.381470D-01
MO Center= -1.4D+00, 8.4D-01, 2.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.184987 1 O py 72 -0.177185 3 C s
37 -0.169102 2 C py 10 -0.159170 1 O s
66 0.155459 3 C py 41 -0.154624 2 C py
12 0.143558 1 O py 182 0.135586 7 C py
130 0.130696 5 C s 4 0.129498 1 O py
Vector 35 Occ=2.000000D+00 E=-2.985255D-01
MO Center= -3.6D-01, 6.5D-01, 5.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.243200 1 O pz 299 0.242011 11 O pz
13 0.215726 1 O pz 303 0.213531 11 O pz
5 0.165911 1 O pz 295 0.164969 11 O pz
154 -0.137395 6 C pz 183 -0.120654 7 C pz
96 -0.117610 4 C pz 67 -0.114530 3 C pz
Vector 36 Occ=2.000000D+00 E=-2.759855D-01
MO Center= 1.1D+00, -2.1D+00, -2.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.359000 3 C s 130 -0.284664 5 C s
241 0.251867 9 O pz 270 -0.252088 10 O pz
217 0.234832 8 N s 274 -0.221503 10 O pz
245 0.219963 9 O pz 159 -0.197103 6 C s
132 -0.190490 5 C py 239 0.188478 9 O px
Vector 37 Occ=2.000000D+00 E=-2.706759D-01
MO Center= -1.7D-01, 1.5D-01, 1.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.191535 3 C pz 96 0.188060 4 C pz
154 -0.183946 6 C pz 268 0.180721 10 O px
272 0.160890 10 O px 183 -0.152694 7 C pz
71 0.148352 3 C pz 100 0.146478 4 C pz
158 -0.144069 6 C pz 264 0.125570 10 O px
Vector 38 Occ=2.000000D+00 E=-2.594324D-01
MO Center= 1.0D+00, -1.8D+00, -1.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.273948 9 O py 244 0.246299 9 O py
269 0.236420 10 O py 273 0.203363 10 O py
217 -0.197133 8 N s 236 0.191516 9 O py
265 0.167445 10 O py 153 0.120411 6 C py
268 -0.116867 10 O px 272 -0.115029 10 O px
Vector 39 Occ=2.000000D+00 E=-2.381530D-01
MO Center= 9.1D-01, -1.7D+00, -1.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.296064 9 O py 244 0.272105 9 O py
268 0.209612 10 O px 236 0.203560 9 O py
272 0.182911 10 O px 270 -0.158713 10 O pz
264 0.145707 10 O px 273 -0.137952 10 O py
274 -0.134715 10 O pz 269 -0.129445 10 O py
Vector 40 Occ=2.000000D+00 E=-2.105024D-01
MO Center= -4.5D-01, 7.0D-01, 6.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.205611 1 O pz 299 -0.195911 11 O pz
13 0.193565 1 O pz 38 -0.183981 2 C pz
303 -0.184698 11 O pz 125 0.180857 5 C pz
42 -0.165997 2 C pz 129 0.163718 5 C pz
5 0.140615 1 O pz 183 -0.136268 7 C pz
Vector 41 Occ=0.000000D+00 E=-1.210020D-01
MO Center= 6.2D-01, -1.2D+00, -1.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.328220 3 C s 216 -0.247075 8 N pz
212 -0.232232 8 N pz 130 -0.217120 5 C s
245 0.197470 9 O pz 274 0.190557 10 O pz
241 0.186854 9 O pz 214 -0.180414 8 N px
270 0.178129 10 O pz 210 -0.166999 8 N px
Vector 42 Occ=0.000000D+00 E=-6.377491D-02
MO Center= -7.0D-02, 5.4D-01, 2.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.441201 4 C pz 162 -0.335946 6 C pz
100 0.328505 4 C pz 191 0.316266 7 C pz
75 -0.299691 3 C pz 187 0.279345 7 C pz
96 0.237675 4 C pz 220 0.229304 8 N pz
71 -0.210576 3 C pz 246 0.208478 9 O s
Vector 43 Occ=0.000000D+00 E=-4.131388D-02
MO Center= -2.3D-01, 1.4D+00, 2.2D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -0.641008 14 H s 43 0.629735 2 C s
217 0.610529 8 N s 333 -0.610128 13 H s
74 0.420684 3 C py 161 0.411369 6 C py
101 -0.398371 4 C s 130 0.397991 5 C s
103 0.388528 4 C py 45 0.379543 2 C py
Vector 44 Occ=0.000000D+00 E=-3.937288D-02
MO Center= -1.3D+00, 2.0D+00, 1.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.181339 2 C s 333 -1.048114 13 H s
343 -0.869816 14 H s 74 0.770781 3 C py
102 0.643495 4 C px 72 0.627702 3 C s
161 0.578903 6 C py 101 -0.546018 4 C s
323 -0.511892 12 H s 45 0.452638 2 C py
Vector 45 Occ=0.000000D+00 E=-3.462738D-02
MO Center= 1.2D-01, 2.3D+00, 9.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.696796 2 C s 101 -1.693843 4 C s
72 1.343762 3 C s 103 -1.175299 4 C py
343 1.108625 14 H s 130 -1.085542 5 C s
74 0.987133 3 C py 73 0.946895 3 C px
102 0.830686 4 C px 333 -0.706172 13 H s
Vector 46 Occ=0.000000D+00 E=-9.157140D-03
MO Center= -3.4D-01, 2.7D+00, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.504707 4 C s 72 2.453589 3 C s
333 -1.751755 13 H s 343 -1.671252 14 H s
217 -1.076352 8 N s 43 -1.016706 2 C s
73 -0.914302 3 C px 323 0.848533 12 H s
102 0.815277 4 C px 363 0.788647 16 H s
Vector 47 Occ=0.000000D+00 E= 8.560957D-03
MO Center= -1.2D+00, -1.1D+00, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 -3.617430 15 H s 43 3.333223 2 C s
102 3.122309 4 C px 190 -3.106701 7 C py
101 -2.909491 4 C s 161 2.801070 6 C py
217 2.479176 8 N s 132 -2.082370 5 C py
45 1.773231 2 C py 189 -1.724640 7 C px
Vector 48 Occ=0.000000D+00 E= 2.164530D-02
MO Center= -8.9D-01, 6.3D-01, 1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.921973 3 C s 130 -4.228258 5 C s
217 3.654457 8 N s 333 -3.584425 13 H s
102 3.205150 4 C px 74 2.783772 3 C py
353 2.526666 15 H s 159 -2.255627 6 C s
132 -2.237676 5 C py 161 1.851564 6 C py
Vector 49 Occ=0.000000D+00 E= 3.357461D-02
MO Center= -2.9D-01, 2.1D+00, -9.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.913940 14 H s 103 -4.618103 4 C py
333 -3.933931 13 H s 72 3.469434 3 C s
101 -3.151989 4 C s 74 3.056487 3 C py
43 2.689223 2 C s 130 -2.047115 5 C s
363 -1.686175 16 H s 73 1.566618 3 C px
Vector 50 Occ=0.000000D+00 E= 3.829343D-02
MO Center= -5.4D-01, 1.6D+00, 3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 1.271337 9 O s 72 1.096780 3 C s
162 -1.027137 6 C pz 220 0.912740 8 N pz
218 -0.890234 8 N px 275 -0.835851 10 O s
133 0.777683 5 C pz 343 0.731683 14 H s
43 0.719173 2 C s 75 0.692886 3 C pz
Vector 51 Occ=0.000000D+00 E= 5.541715D-02
MO Center= -2.0D-01, 9.1D-01, 2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.642903 3 C s 130 -3.243560 5 C s
159 -2.452244 6 C s 101 2.119382 4 C s
217 1.999310 8 N s 160 -1.968124 6 C px
132 -1.895188 5 C py 188 -1.700330 7 C s
44 -1.688867 2 C px 104 -1.618505 4 C pz
Vector 52 Occ=0.000000D+00 E= 5.818210D-02
MO Center= -2.7D-01, -2.8D-01, -2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.818079 3 C s 130 -6.231553 5 C s
159 -4.077371 6 C s 102 3.820056 4 C px
132 -3.754896 5 C py 161 3.475381 6 C py
44 -3.457820 2 C px 73 3.153651 3 C px
160 -3.056867 6 C px 333 2.889301 13 H s
Vector 53 Occ=0.000000D+00 E= 6.167654D-02
MO Center= -8.6D-01, 2.1D+00, 2.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.238500 2 C s 130 2.225384 5 C s
323 -2.044318 12 H s 343 -1.987714 14 H s
73 -1.974131 3 C px 188 1.939743 7 C s
159 1.928653 6 C s 102 1.877692 4 C px
45 1.852440 2 C py 333 -1.723649 13 H s
Vector 54 Occ=0.000000D+00 E= 6.919855D-02
MO Center= 6.6D-01, 1.1D+00, -5.3D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.874375 4 C s 43 -4.861419 2 C s
44 -3.937112 2 C px 74 -3.523480 3 C py
102 -3.423690 4 C px 363 3.264688 16 H s
73 -2.918107 3 C px 353 -2.897278 15 H s
190 -2.581899 7 C py 323 -2.518473 12 H s
Vector 55 Occ=0.000000D+00 E= 7.174710D-02
MO Center= -3.3D-01, 4.5D-01, 8.4D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.919754 3 C s 102 1.769376 4 C px
132 -1.690243 5 C py 130 -1.630998 5 C s
75 -1.189145 3 C pz 101 0.988349 4 C s
343 -0.921699 14 H s 161 0.889613 6 C py
159 -0.840688 6 C s 133 0.793704 5 C pz
Vector 56 Occ=0.000000D+00 E= 8.096075D-02
MO Center= -9.6D-01, 1.5D+00, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.300371 3 C s 102 9.234870 4 C px
130 -8.729886 5 C s 132 -6.363337 5 C py
73 6.274413 3 C px 43 5.896587 2 C s
343 -5.306356 14 H s 159 -3.822300 6 C s
323 2.195403 12 H s 161 2.064832 6 C py
Vector 57 Occ=0.000000D+00 E= 9.254296D-02
MO Center= -8.9D-01, 2.4D+00, 4.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 -6.000083 13 H s 101 5.597354 4 C s
161 4.576916 6 C py 73 -4.193839 3 C px
217 3.664210 8 N s 43 -3.614774 2 C s
74 3.427700 3 C py 103 2.852224 4 C py
130 2.588832 5 C s 45 -2.271503 2 C py
Vector 58 Occ=0.000000D+00 E= 9.451797D-02
MO Center= -2.3D-01, 6.5D-01, 4.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.082421 2 C s 102 9.760140 4 C px
101 -9.294790 4 C s 72 8.686608 3 C s
73 8.506655 3 C px 130 -7.861111 5 C s
132 -4.972740 5 C py 343 -4.353154 14 H s
74 3.205813 3 C py 45 3.044481 2 C py
Vector 59 Occ=0.000000D+00 E= 9.779957D-02
MO Center= -6.5D-01, 7.2D-01, -2.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -2.664177 2 C pz 43 2.464119 2 C s
217 -2.353565 8 N s 133 2.083532 5 C pz
101 -1.989881 4 C s 72 1.901834 3 C s
102 1.886117 4 C px 162 -1.762156 6 C pz
191 1.762766 7 C pz 74 1.623455 3 C py
Vector 60 Occ=0.000000D+00 E= 1.031969D-01
MO Center= 3.0D-01, 9.1D-01, -1.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.810924 4 C s 217 7.575516 8 N s
131 6.235563 5 C px 72 6.194066 3 C s
43 -6.027412 2 C s 74 -5.506611 3 C py
44 -5.135477 2 C px 159 -5.104361 6 C s
333 4.683700 13 H s 130 -4.335927 5 C s
Vector 61 Occ=0.000000D+00 E= 1.067441D-01
MO Center= -4.6D-01, 1.9D-02, 3.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.956088 3 C s 101 8.876962 4 C s
130 -7.286416 5 C s 132 -6.274510 5 C py
43 -5.207380 2 C s 45 -4.908481 2 C py
159 -4.673034 6 C s 74 -4.279950 3 C py
103 -4.080036 4 C py 333 3.982640 13 H s
Vector 62 Occ=0.000000D+00 E= 1.133808D-01
MO Center= -6.5D-02, 5.0D-01, -6.0D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.969316 3 C s 101 5.626233 4 C s
43 -4.732944 2 C s 45 -4.264449 2 C py
130 -4.082530 5 C s 133 -3.282688 5 C pz
132 -2.607673 5 C py 73 -2.431435 3 C px
103 -2.214035 4 C py 161 -2.088785 6 C py
Vector 63 Occ=0.000000D+00 E= 1.153006D-01
MO Center= -3.9D-01, 4.4D-01, 9.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.464216 2 C s 162 3.076638 6 C pz
101 -2.959822 4 C s 75 2.777193 3 C pz
73 2.645919 3 C px 102 2.271269 4 C px
104 -2.241816 4 C pz 46 -2.168613 2 C pz
130 -1.890280 5 C s 72 1.796437 3 C s
Vector 64 Occ=0.000000D+00 E= 1.207940D-01
MO Center= -9.5D-01, 8.1D-01, 1.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -19.228478 4 C s 43 17.730675 2 C s
72 -16.377412 3 C s 45 11.958291 2 C py
103 10.265536 4 C py 130 9.218239 5 C s
73 8.592504 3 C px 188 8.112327 7 C s
343 -7.363361 14 H s 159 6.746628 6 C s
Vector 65 Occ=0.000000D+00 E= 1.228830D-01
MO Center= -9.7D-01, 1.4D-01, 8.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.489834 2 C s 101 -21.473958 4 C s
73 11.383436 3 C px 45 9.216309 2 C py
74 8.528430 3 C py 190 -7.458153 7 C py
353 -7.439594 15 H s 217 6.869446 8 N s
103 -6.446322 4 C py 102 5.989772 4 C px
Vector 66 Occ=0.000000D+00 E= 1.309101D-01
MO Center= 7.3D-02, 7.2D-01, -5.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.724627 4 C s 72 17.491223 3 C s
130 -12.318804 5 C s 43 -11.656435 2 C s
132 -11.324467 5 C py 159 -8.472858 6 C s
74 -7.287368 3 C py 102 5.903183 4 C px
188 -5.801961 7 C s 45 -4.164620 2 C py
Vector 67 Occ=0.000000D+00 E= 1.429465D-01
MO Center= 2.0D-01, 1.6D-01, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.999266 3 C s 102 14.692043 4 C px
130 -12.064661 5 C s 132 -10.757226 5 C py
131 -8.366083 5 C px 343 -7.533249 14 H s
353 -5.246138 15 H s 189 -5.162032 7 C px
190 -5.047923 7 C py 159 -4.354314 6 C s
Vector 68 Occ=0.000000D+00 E= 1.463818D-01
MO Center= 1.1D-01, 2.5D-01, 8.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.261666 3 C s 132 -9.888219 5 C py
130 -9.156882 5 C s 101 8.708884 4 C s
162 -7.691300 6 C pz 159 -6.286912 6 C s
275 -6.154122 10 O s 246 5.780512 9 O s
220 5.370085 8 N pz 188 -4.801793 7 C s
Vector 69 Occ=0.000000D+00 E= 1.585950D-01
MO Center= -2.1D-01, 1.6D-01, 2.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.385182 3 C s 130 -15.651328 5 C s
132 -12.612656 5 C py 102 11.941135 4 C px
159 -8.706127 6 C s 75 -5.541010 3 C pz
46 5.501200 2 C pz 133 -5.352115 5 C pz
73 5.201451 3 C px 191 -5.221769 7 C pz
Vector 70 Occ=0.000000D+00 E= 1.648632D-01
MO Center= -3.3D-01, 4.8D-01, -1.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 35.974426 3 C s 130 -25.171851 5 C s
102 19.232984 4 C px 132 -17.475876 5 C py
159 -13.294853 6 C s 217 10.115097 8 N s
103 -7.920746 4 C py 188 -7.163007 7 C s
101 6.621154 4 C s 161 6.501986 6 C py
Vector 71 Occ=0.000000D+00 E= 1.685161D-01
MO Center= -5.2D-01, 4.3D-01, -6.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.941196 3 C s 130 -25.243708 5 C s
102 18.432645 4 C px 132 -16.935123 5 C py
73 13.813985 3 C px 159 -13.485882 6 C s
44 -9.983538 2 C px 160 -9.192068 6 C px
103 -8.333047 4 C py 43 8.206859 2 C s
Vector 72 Occ=0.000000D+00 E= 1.728439D-01
MO Center= 3.1D-03, -1.3D-01, -8.3D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.538332 2 C s 72 19.063131 3 C s
73 17.641290 3 C px 101 -16.247534 4 C s
217 -15.703663 8 N s 130 -15.366263 5 C s
102 12.886838 4 C px 103 -8.736822 4 C py
161 -8.163006 6 C py 45 7.472083 2 C py
Vector 73 Occ=0.000000D+00 E= 1.793785D-01
MO Center= -7.6D-01, 7.4D-01, 5.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.317773 3 C s 130 -22.544863 5 C s
101 21.034677 4 C s 132 -16.281156 5 C py
159 -14.096408 6 C s 43 -12.142416 2 C s
188 -11.067820 7 C s 44 -10.286470 2 C px
102 10.334711 4 C px 45 -8.995600 2 C py
Vector 74 Occ=0.000000D+00 E= 1.856180D-01
MO Center= -1.8D-01, 4.3D-01, -3.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.962545 4 C s 43 -18.990608 2 C s
73 -16.544612 3 C px 217 -13.923037 8 N s
130 13.001982 5 C s 72 -10.538195 3 C s
102 -10.476802 4 C px 161 -10.176212 6 C py
132 8.197649 5 C py 159 7.189888 6 C s
Vector 75 Occ=0.000000D+00 E= 1.868385D-01
MO Center= 3.9D-02, 3.1D-01, 5.0D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 57.605940 4 C s 43 -48.158988 2 C s
45 -25.036298 2 C py 73 -22.318835 3 C px
72 20.768222 3 C s 74 -14.788557 3 C py
102 -13.514103 4 C px 131 11.281336 5 C px
159 -10.954235 6 C s 188 -10.955192 7 C s
Vector 76 Occ=0.000000D+00 E= 1.988109D-01
MO Center= 1.8D-01, -4.2D-02, -3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.732127 2 C s 101 -11.920242 4 C s
102 10.698707 4 C px 217 -10.518888 8 N s
73 9.634647 3 C px 72 8.231681 3 C s
130 -6.711804 5 C s 161 -5.891463 6 C py
74 5.585737 3 C py 275 3.643777 10 O s
Vector 77 Occ=0.000000D+00 E= 2.065611D-01
MO Center= -4.4D-02, -6.2D-01, 2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.587607 4 C s 43 -12.808371 2 C s
72 8.900621 3 C s 74 -7.465948 3 C py
45 -6.413767 2 C py 130 -6.159860 5 C s
159 -5.475188 6 C s 189 4.919677 7 C px
188 -4.733653 7 C s 44 -4.504279 2 C px
Vector 78 Occ=0.000000D+00 E= 2.094249D-01
MO Center= 4.7D-01, 3.5D-01, 2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.968806 3 C s 130 -13.884069 5 C s
217 -12.706025 8 N s 101 10.803280 4 C s
132 -10.512155 5 C py 103 -7.900041 4 C py
159 -6.715038 6 C s 102 6.575537 4 C px
45 -6.256299 2 C py 43 -6.108281 2 C s
Vector 79 Occ=0.000000D+00 E= 2.175380D-01
MO Center= 1.7D-02, 8.6D-01, 2.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 45.154082 3 C s 130 -33.154022 5 C s
102 27.129869 4 C px 43 19.885122 2 C s
132 -17.201182 5 C py 73 15.737791 3 C px
103 -15.772509 4 C py 159 -13.982689 6 C s
74 13.636278 3 C py 101 -11.245374 4 C s
Vector 80 Occ=0.000000D+00 E= 2.294299D-01
MO Center= -7.5D-01, 1.2D-01, 3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.861129 4 C s 43 -15.684083 2 C s
72 13.147402 3 C s 132 -10.813994 5 C py
73 -8.811536 3 C px 189 8.357934 7 C px
45 -6.566503 2 C py 44 -6.525464 2 C px
161 6.152404 6 C py 160 -5.843090 6 C px
Vector 81 Occ=0.000000D+00 E= 2.392735D-01
MO Center= -9.5D-01, 5.0D-01, -6.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 19.486073 4 C px 43 18.611570 2 C s
72 18.668968 3 C s 130 -16.325678 5 C s
73 15.773669 3 C px 132 -12.235903 5 C py
101 -11.253346 4 C s 343 -6.301510 14 H s
45 5.893976 2 C py 217 -5.161503 8 N s
Vector 82 Occ=0.000000D+00 E= 2.475454D-01
MO Center= -2.5D-01, -3.3D-01, -2.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 9.995871 6 C px 44 8.862257 2 C px
218 -8.838243 8 N px 246 7.677818 9 O s
189 -7.243896 7 C px 217 -5.879860 8 N s
103 5.561935 4 C py 275 -5.515553 10 O s
74 -5.216307 3 C py 161 -5.214951 6 C py
Vector 83 Occ=0.000000D+00 E= 2.483808D-01
MO Center= -7.8D-01, 1.7D-01, 2.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 39.762501 3 C s 43 39.503499 2 C s
102 30.656520 4 C px 101 -29.966105 4 C s
130 -29.764614 5 C s 73 28.961869 3 C px
132 -19.630363 5 C py 103 -15.889345 4 C py
74 14.180712 3 C py 190 -12.637955 7 C py
Vector 84 Occ=0.000000D+00 E= 2.543385D-01
MO Center= -2.4D-01, 8.1D-01, -5.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.058020 2 C s 101 -24.157566 4 C s
73 23.598349 3 C px 102 22.955195 4 C px
130 -19.502266 5 C s 72 18.963389 3 C s
45 9.801663 2 C py 132 -7.491575 5 C py
103 -5.929197 4 C py 74 5.828477 3 C py
Vector 85 Occ=0.000000D+00 E= 2.605558D-01
MO Center= -1.9D-01, 4.9D-01, -1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 56.122336 3 C s 130 -36.791609 5 C s
132 -29.699319 5 C py 101 29.397119 4 C s
102 21.856115 4 C px 159 -21.222512 6 C s
45 -14.526210 2 C py 188 -14.029750 7 C s
43 -12.064650 2 C s 160 -10.403666 6 C px
Vector 86 Occ=0.000000D+00 E= 2.708492D-01
MO Center= 1.0D+00, 4.9D-01, -3.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 6.288900 5 C pz 162 -5.130211 6 C pz
46 -3.964810 2 C pz 191 3.598439 7 C pz
104 -3.430761 4 C pz 101 3.409558 4 C s
72 3.308503 3 C s 44 3.182473 2 C px
132 -2.997306 5 C py 217 2.791440 8 N s
Vector 87 Occ=0.000000D+00 E= 2.754490D-01
MO Center= 1.0D+00, -7.7D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.994860 2 C s 101 -24.642291 4 C s
102 18.703523 4 C px 72 17.558999 3 C s
73 17.116252 3 C px 130 -17.100576 5 C s
217 11.576245 8 N s 74 9.748916 3 C py
103 -8.616759 4 C py 45 7.460316 2 C py
Vector 88 Occ=0.000000D+00 E= 2.860851D-01
MO Center= 2.8D-01, -6.2D-01, 4.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -13.710762 4 C s 43 12.985407 2 C s
74 10.889564 3 C py 217 -7.090663 8 N s
219 -6.705919 8 N py 102 6.139790 4 C px
162 -5.622422 6 C pz 246 5.498743 9 O s
159 5.223019 6 C s 333 -5.040878 13 H s
Vector 89 Occ=0.000000D+00 E= 2.917507D-01
MO Center= 2.0D-01, 6.3D-01, -6.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 12.621704 4 C py 343 -8.871125 14 H s
102 7.649229 4 C px 161 6.423262 6 C py
44 5.301534 2 C px 43 5.180478 2 C s
162 5.079896 6 C pz 132 -4.702135 5 C py
188 4.607166 7 C s 97 4.533154 4 C s
Vector 90 Occ=0.000000D+00 E= 2.971998D-01
MO Center= -4.0D-01, -2.9D-01, -9.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.201580 3 C s 45 -13.045463 2 C py
101 13.042375 4 C s 43 -12.598487 2 C s
190 10.452444 7 C py 103 -9.991952 4 C py
130 -8.516982 5 C s 189 6.638524 7 C px
74 6.513815 3 C py 73 -6.428078 3 C px
Vector 91 Occ=0.000000D+00 E= 2.978879D-01
MO Center= -2.4D-01, 4.6D-01, 2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.451887 4 C s 72 22.481273 3 C s
43 -21.716487 2 C s 130 -15.508542 5 C s
45 -13.775659 2 C py 132 -13.653514 5 C py
159 -11.222127 6 C s 188 -10.368836 7 C s
44 -5.983895 2 C px 189 5.800395 7 C px
Vector 92 Occ=0.000000D+00 E= 3.067794D-01
MO Center= 4.9D-01, -5.8D-01, -3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.371545 2 C s 101 -19.547748 4 C s
73 16.061859 3 C px 102 15.168428 4 C px
72 13.841851 3 C s 130 -10.615044 5 C s
45 9.436106 2 C py 190 -8.909119 7 C py
132 -8.435505 5 C py 103 -7.342276 4 C py
Vector 93 Occ=0.000000D+00 E= 3.147246D-01
MO Center= 2.4D-01, -3.1D-01, -1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.184908 3 C s 130 -23.966106 5 C s
101 23.791994 4 C s 132 -17.947666 5 C py
159 -16.508864 6 C s 160 -14.479272 6 C px
43 -12.382292 2 C s 74 -11.957543 3 C py
189 11.435712 7 C px 44 -10.175945 2 C px
Vector 94 Occ=0.000000D+00 E= 3.201036D-01
MO Center= -7.7D-02, -2.4D-01, 3.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.745762 2 C s 101 -13.335266 4 C s
73 10.302042 3 C px 45 8.349691 2 C py
130 -7.277223 5 C s 102 6.631139 4 C px
14 -5.565500 1 O s 131 5.471155 5 C px
132 -5.212968 5 C py 353 4.410940 15 H s
Vector 95 Occ=0.000000D+00 E= 3.268317D-01
MO Center= 8.9D-01, -6.1D-01, -3.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 24.984566 3 C s 132 -19.006523 5 C py
130 -17.228259 5 C s 102 12.895782 4 C px
159 -10.826901 6 C s 161 10.122886 6 C py
73 8.194971 3 C px 190 -6.681123 7 C py
131 6.121103 5 C px 304 -5.687191 11 O s
Vector 96 Occ=0.000000D+00 E= 3.291580D-01
MO Center= -8.5D-01, -2.9D-01, 2.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.824232 3 C s 14 -6.610706 1 O s
73 6.454981 3 C px 43 6.173931 2 C s
304 -5.059965 11 O s 130 -4.311329 5 C s
132 -4.109963 5 C py 44 -3.961234 2 C px
219 3.921221 8 N py 102 3.583349 4 C px
Vector 97 Occ=0.000000D+00 E= 3.471197D-01
MO Center= 6.3D-01, -2.0D-01, -7.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.226287 2 C s 102 18.648353 4 C px
101 -17.045996 4 C s 72 16.357384 3 C s
130 -13.370686 5 C s 73 12.346264 3 C px
132 -10.689995 5 C py 131 -10.039226 5 C px
189 -9.636284 7 C px 160 9.043938 6 C px
Vector 98 Occ=0.000000D+00 E= 3.481657D-01
MO Center= -2.9D-01, -7.6D-01, 4.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 40.231066 4 C s 72 38.483468 3 C s
43 -28.963151 2 C s 130 -23.710219 5 C s
45 -17.748926 2 C py 159 -17.366436 6 C s
132 -16.852180 5 C py 188 -12.685110 7 C s
160 -10.168316 6 C px 103 -9.575350 4 C py
Vector 99 Occ=0.000000D+00 E= 3.532490D-01
MO Center= -6.5D-02, -5.5D-01, 3.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 35.184984 3 C s 130 -24.059534 5 C s
132 -19.518749 5 C py 101 17.049884 4 C s
102 14.449582 4 C px 159 -13.180781 6 C s
189 11.621308 7 C px 160 -10.247156 6 C px
188 -8.066835 7 C s 44 -7.907311 2 C px
Vector 100 Occ=0.000000D+00 E= 3.619748D-01
MO Center= 8.7D-01, -8.9D-01, -3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.432512 3 C s 130 -14.549473 5 C s
102 12.994267 4 C px 132 -10.189845 5 C py
73 9.771873 3 C px 217 -9.137775 8 N s
43 8.790624 2 C s 159 -5.918145 6 C s
189 5.083013 7 C px 246 5.004950 9 O s
Vector 101 Occ=0.000000D+00 E= 3.844519D-01
MO Center= 9.1D-01, -1.4D-01, -8.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.972017 2 C s 101 -19.265688 4 C s
217 -17.983726 8 N s 72 15.886347 3 C s
102 15.703928 4 C px 73 15.232472 3 C px
130 -14.639035 5 C s 275 10.814786 10 O s
304 10.606636 11 O s 131 -9.212403 5 C px
Vector 102 Occ=0.000000D+00 E= 3.868949D-01
MO Center= -9.2D-01, 3.8D-02, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.047992 3 C s 130 -23.274482 5 C s
217 19.865692 8 N s 73 19.421147 3 C px
43 18.913963 2 C s 102 16.898565 4 C px
160 -15.303972 6 C px 44 -14.987418 2 C px
132 -15.055848 5 C py 189 13.583509 7 C px
Vector 103 Occ=0.000000D+00 E= 4.105565D-01
MO Center= -2.0D-01, 1.2D+00, 1.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.505948 3 C s 101 17.438457 4 C s
217 15.341367 8 N s 43 -12.366328 2 C s
130 -11.374287 5 C s 132 -10.229687 5 C py
159 -8.005295 6 C s 275 -7.936313 10 O s
45 -7.446286 2 C py 188 -6.604669 7 C s
Vector 104 Occ=0.000000D+00 E= 4.280051D-01
MO Center= -4.8D-02, 2.7D-01, -3.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 27.593633 8 N s 161 13.647887 6 C py
246 -11.199253 9 O s 160 -10.849611 6 C px
275 -6.714913 10 O s 159 -6.645025 6 C s
184 -6.127623 7 C s 155 -6.015714 6 C s
132 -5.788832 5 C py 130 -5.756489 5 C s
Vector 105 Occ=0.000000D+00 E= 4.330828D-01
MO Center= -8.4D-01, 1.0D+00, 1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.133207 3 C s 43 -9.110957 2 C s
101 8.896379 4 C s 130 -8.812974 5 C s
45 -7.969381 2 C py 103 -7.677044 4 C py
68 -7.242349 3 C s 44 7.092697 2 C px
14 6.944048 1 O s 73 -6.826633 3 C px
Vector 106 Occ=0.000000D+00 E= 4.398091D-01
MO Center= -3.1D-01, 1.0D+00, 9.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 9.445551 8 N s 246 -6.624692 9 O s
160 -6.225864 6 C px 101 5.831212 4 C s
161 5.506855 6 C py 218 4.703477 8 N px
190 -4.675112 7 C py 72 4.066730 3 C s
184 -3.792648 7 C s 44 -3.651131 2 C px
Vector 107 Occ=0.000000D+00 E= 4.457221D-01
MO Center= -3.6D-01, 8.7D-01, 1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.548677 4 C s 304 8.431385 11 O s
72 7.547932 3 C s 43 -7.319638 2 C s
74 -7.329793 3 C py 184 7.219663 7 C s
246 7.100419 9 O s 130 -7.036829 5 C s
97 -6.728690 4 C s 188 -6.436514 7 C s
Vector 108 Occ=0.000000D+00 E= 4.627437D-01
MO Center= 3.9D-01, 4.4D-01, -2.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.590111 4 C s 72 15.584366 3 C s
43 -14.402384 2 C s 132 -9.196040 5 C py
217 9.211682 8 N s 45 -8.640850 2 C py
130 -8.041158 5 C s 159 -6.822360 6 C s
73 -5.708519 3 C px 188 -5.187182 7 C s
Vector 109 Occ=0.000000D+00 E= 4.673588D-01
MO Center= 7.2D-01, -1.6D+00, -4.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 21.792639 9 O s 275 -21.554502 10 O s
218 -13.961099 8 N px 220 12.676027 8 N pz
72 12.524982 3 C s 132 -7.780775 5 C py
219 -7.233842 8 N py 102 5.536504 4 C px
184 -5.488709 7 C s 162 -5.457618 6 C pz
Vector 110 Occ=0.000000D+00 E= 4.702135D-01
MO Center= -5.0D-01, 1.4D+00, 6.8D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 4.549947 9 O s 160 3.627431 6 C px
218 -3.636572 8 N px 189 -3.407907 7 C px
217 -3.182536 8 N s 44 2.907150 2 C px
162 -2.889204 6 C pz 275 -2.895007 10 O s
72 -2.848093 3 C s 130 2.818255 5 C s
Vector 111 Occ=0.000000D+00 E= 4.879492D-01
MO Center= -1.2D+00, 8.0D-01, 1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.588059 3 C s 130 -22.741859 5 C s
102 17.033637 4 C px 132 -16.505892 5 C py
159 -11.073301 6 C s 73 10.892517 3 C px
44 -7.011426 2 C px 14 -6.757314 1 O s
101 6.576115 4 C s 188 -6.553212 7 C s
Vector 112 Occ=0.000000D+00 E= 4.976693D-01
MO Center= -2.2D-01, 3.2D-01, -1.4D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.302478 3 C s 101 14.086632 4 C s
130 -10.914422 5 C s 43 -9.711537 2 C s
132 -9.570092 5 C py 155 -8.987195 6 C s
159 -7.196963 6 C s 188 -5.941768 7 C s
45 -5.579901 2 C py 189 5.035778 7 C px
Vector 113 Occ=0.000000D+00 E= 5.037615D-01
MO Center= -2.9D-01, 9.3D-01, 1.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.507705 3 C s 101 8.930728 4 C s
217 8.616045 8 N s 130 -7.465299 5 C s
132 -7.423160 5 C py 43 -6.891390 2 C s
159 -6.453952 6 C s 155 -6.355950 6 C s
161 5.414015 6 C py 275 -5.217421 10 O s
Vector 114 Occ=0.000000D+00 E= 5.129309D-01
MO Center= -8.9D-02, 1.2D+00, -4.2D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.084535 2 C s 101 -18.023061 4 C s
73 10.214571 3 C px 102 9.983878 4 C px
39 8.327054 2 C s 74 8.221195 3 C py
45 7.922405 2 C py 126 -7.310265 5 C s
72 6.793682 3 C s 130 -5.827168 5 C s
Vector 115 Occ=0.000000D+00 E= 5.174942D-01
MO Center= 3.3D-01, 7.6D-01, 1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -25.601928 4 C s 43 25.291657 2 C s
73 12.888712 3 C px 102 10.709994 4 C px
45 10.553197 2 C py 74 9.436536 3 C py
155 6.577038 6 C s 126 -6.392541 5 C s
188 5.518562 7 C s 246 -4.852774 9 O s
Vector 116 Occ=0.000000D+00 E= 5.240641D-01
MO Center= -1.5D+00, 6.9D-01, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.201181 3 C s 130 -25.964759 5 C s
102 21.387710 4 C px 73 17.112311 3 C px
132 -17.000965 5 C py 43 16.244877 2 C s
159 -11.561604 6 C s 101 -10.243318 4 C s
103 -9.319611 4 C py 126 -7.812405 5 C s
Vector 117 Occ=0.000000D+00 E= 5.394628D-01
MO Center= -5.5D-01, 7.2D-01, 7.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.733156 3 C s 130 -24.747867 5 C s
102 17.132131 4 C px 73 15.421332 3 C px
132 -14.811277 5 C py 159 -12.296278 6 C s
43 12.083754 2 C s 103 -8.561195 4 C py
126 8.370814 5 C s 68 -7.246179 3 C s
Vector 118 Occ=0.000000D+00 E= 5.478623D-01
MO Center= -7.9D-01, 1.1D+00, 1.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 10.339947 4 C px 43 8.651376 2 C s
132 -6.814879 5 C py 72 6.655409 3 C s
161 6.105273 6 C py 101 -5.938223 4 C s
39 -5.556302 2 C s 130 -5.540733 5 C s
73 4.344221 3 C px 343 -4.260437 14 H s
Vector 119 Occ=0.000000D+00 E= 5.540990D-01
MO Center= -1.2D-01, 1.1D+00, -2.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 11.926182 4 C px 43 10.639616 2 C s
101 -7.868940 4 C s 217 7.754568 8 N s
132 -7.167280 5 C py 72 6.743298 3 C s
161 6.505482 6 C py 130 -5.903104 5 C s
39 -5.651518 2 C s 155 -5.218036 6 C s
Vector 120 Occ=0.000000D+00 E= 5.684908D-01
MO Center= -4.4D-01, 1.2D+00, 2.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.704539 8 N s 43 4.211565 2 C s
101 -3.969560 4 C s 155 -3.969842 6 C s
97 3.628113 4 C s 161 3.555677 6 C py
45 2.709236 2 C py 246 -2.557480 9 O s
102 2.505296 4 C px 104 -2.516434 4 C pz
Vector 121 Occ=0.000000D+00 E= 5.810985D-01
MO Center= -3.0D-01, 4.5D-01, 2.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.655849 8 N s 68 8.074405 3 C s
39 -7.176537 2 C s 246 -5.431930 9 O s
161 5.134618 6 C py 74 3.929238 3 C py
101 -3.798597 4 C s 160 -2.634038 6 C px
185 -2.595755 7 C px 213 -2.298487 8 N s
Vector 122 Occ=0.000000D+00 E= 5.910385D-01
MO Center= -7.8D-02, 1.3D+00, 2.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.058368 4 C s 43 -14.161027 2 C s
74 -10.663216 3 C py 103 9.604265 4 C py
97 7.634833 4 C s 73 -7.516554 3 C px
132 -7.294304 5 C py 126 -7.003496 5 C s
68 -6.923530 3 C s 342 -6.150515 14 H s
Vector 123 Occ=0.000000D+00 E= 5.941907D-01
MO Center= -5.2D-01, 7.7D-01, -4.3D-03, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.868894 2 C s 101 -12.379457 4 C s
73 10.830180 3 C px 45 7.938868 2 C py
190 -7.173816 7 C py 68 -6.733787 3 C s
184 5.767853 7 C s 189 -4.248436 7 C px
102 4.117115 4 C px 352 -4.016925 15 H s
Vector 124 Occ=0.000000D+00 E= 6.070482D-01
MO Center= -6.1D-01, 9.9D-01, 2.5D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.746618 2 C s 101 -22.418822 4 C s
73 13.501113 3 C px 97 12.324394 4 C s
45 12.069438 2 C py 102 9.979006 4 C px
184 8.682003 7 C s 189 -6.978009 7 C px
68 -6.605167 3 C s 39 -5.536776 2 C s
Vector 125 Occ=0.000000D+00 E= 6.175830D-01
MO Center= -4.5D-01, 1.1D+00, 4.6D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.342213 3 C s 102 14.381456 4 C px
43 13.187158 2 C s 130 -12.451912 5 C s
97 12.345282 4 C s 101 -9.905312 4 C s
74 9.043590 3 C py 132 -8.033773 5 C py
73 6.562011 3 C px 217 -6.543967 8 N s
Vector 126 Occ=0.000000D+00 E= 6.236246D-01
MO Center= -3.1D-01, 1.1D+00, -1.2D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.390650 5 C s 39 12.794170 2 C s
217 10.235174 8 N s 155 -9.683275 6 C s
43 8.234525 2 C s 72 7.151313 3 C s
68 -7.076147 3 C s 101 -6.872324 4 C s
102 6.478073 4 C px 130 -5.436955 5 C s
Vector 127 Occ=0.000000D+00 E= 6.264856D-01
MO Center= -7.4D-01, 6.2D-01, 6.1D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.874719 5 C s 72 6.531237 3 C s
39 5.804793 2 C s 275 -4.987782 10 O s
155 -4.921781 6 C s 68 -4.764960 3 C s
217 4.031576 8 N s 103 -3.990693 4 C py
130 -4.002497 5 C s 218 -3.725673 8 N px
Vector 128 Occ=0.000000D+00 E= 6.427276D-01
MO Center= -3.0D-01, 6.8D-01, 9.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.848814 2 C s 101 -9.576963 4 C s
39 9.165993 2 C s 45 8.403502 2 C py
103 7.309845 4 C py 190 -6.868401 7 C py
102 6.307580 4 C px 126 6.214346 5 C s
161 6.092947 6 C py 72 -5.983562 3 C s
Vector 129 Occ=0.000000D+00 E= 6.430861D-01
MO Center= -6.7D-01, 2.9D-01, -1.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.211743 6 C s 68 -5.525392 3 C s
184 4.731468 7 C s 213 -4.285876 8 N s
128 4.137682 5 C py 97 -3.835030 4 C s
217 -3.615266 8 N s 41 3.220782 2 C py
39 -3.082829 2 C s 185 -3.074095 7 C px
Vector 130 Occ=0.000000D+00 E= 6.685076D-01
MO Center= -5.6D-01, 1.2D-01, 1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.974528 8 N s 155 -7.432357 6 C s
72 6.809792 3 C s 39 5.495716 2 C s
130 -4.713698 5 C s 132 -4.709184 5 C py
102 4.325929 4 C px 161 4.213471 6 C py
275 -4.134122 10 O s 185 3.196199 7 C px
Vector 131 Occ=0.000000D+00 E= 6.863935D-01
MO Center= 1.2D+00, 2.5D-01, -9.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.352178 5 C s 101 6.095564 4 C s
213 6.017496 8 N s 97 -5.673000 4 C s
43 -4.343959 2 C s 217 -3.976808 8 N s
184 -3.766488 7 C s 161 -3.105385 6 C py
74 -2.652955 3 C py 68 2.467539 3 C s
Vector 132 Occ=0.000000D+00 E= 6.896843D-01
MO Center= 2.5D-01, 5.5D-01, 8.3D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.549811 5 C s 72 -13.035174 3 C s
43 -12.061252 2 C s 68 11.388912 3 C s
97 -11.224010 4 C s 101 9.478666 4 C s
130 9.095412 5 C s 102 -8.726912 4 C px
73 -7.877873 3 C px 132 7.662594 5 C py
Vector 133 Occ=0.000000D+00 E= 7.054996D-01
MO Center= -3.2D-01, 5.8D-01, 3.2D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -10.065769 7 C s 39 9.653132 2 C s
72 -8.838237 3 C s 155 8.354749 6 C s
101 -7.574442 4 C s 130 7.259540 5 C s
43 5.398496 2 C s 132 5.369637 5 C py
213 -5.192340 8 N s 97 4.773428 4 C s
Vector 134 Occ=0.000000D+00 E= 7.166835D-01
MO Center= -3.5D-01, -4.3D-01, -1.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.975788 6 C s 184 -10.567057 7 C s
39 8.672481 2 C s 213 6.981867 8 N s
101 6.460703 4 C s 217 -4.872281 8 N s
43 -4.572803 2 C s 73 -3.937474 3 C px
185 -3.803780 7 C px 68 -3.708138 3 C s
Vector 135 Occ=0.000000D+00 E= 7.330396D-01
MO Center= -5.8D-01, 5.9D-01, -8.1D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.115011 4 C s 43 -2.532024 2 C s
73 -1.684084 3 C px 39 1.563072 2 C s
246 1.388760 9 O s 45 -1.377248 2 C py
187 1.372576 7 C pz 275 -1.300353 10 O s
158 -1.278730 6 C pz 220 1.211122 8 N pz
Vector 136 Occ=0.000000D+00 E= 7.439733D-01
MO Center= -1.1D+00, 8.6D-01, 3.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.507180 4 C s 184 -7.394727 7 C s
43 -6.676815 2 C s 155 6.036990 6 C s
39 5.399339 2 C s 73 -3.467196 3 C px
45 -3.334115 2 C py 102 -2.895868 4 C px
185 -2.822250 7 C px 74 -2.789229 3 C py
Vector 137 Occ=0.000000D+00 E= 7.641127D-01
MO Center= -2.4D-02, 1.9D-01, 5.2D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.296203 7 C s 39 -6.406061 2 C s
213 5.285590 8 N s 155 -4.392215 6 C s
101 -3.376093 4 C s 43 3.298236 2 C s
156 3.182884 6 C px 74 2.732190 3 C py
128 2.692402 5 C py 14 2.631487 1 O s
Vector 138 Occ=0.000000D+00 E= 7.769785D-01
MO Center= -6.6D-01, 1.4D+00, 1.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.263453 2 C py 128 -8.986052 5 C py
69 8.314264 3 C px 184 7.075811 7 C s
98 6.983986 4 C px 68 -6.403642 3 C s
185 -6.336811 7 C px 70 6.069041 3 C py
99 -5.917097 4 C py 43 -5.556393 2 C s
Vector 139 Occ=0.000000D+00 E= 7.889137D-01
MO Center= 6.7D-02, 5.7D-01, -3.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.390743 7 C s 41 7.359384 2 C py
72 -6.419465 3 C s 157 -5.775506 6 C py
126 5.336890 5 C s 155 -5.007128 6 C s
132 4.571351 5 C py 69 4.117418 3 C px
102 -4.076394 4 C px 130 3.958505 5 C s
Vector 140 Occ=0.000000D+00 E= 8.031805D-01
MO Center= 2.8D-01, 3.0D-01, 2.1D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.321616 3 C s 130 -9.430511 5 C s
68 -7.120135 3 C s 102 6.928476 4 C px
132 -6.771870 5 C py 155 5.500211 6 C s
101 5.099642 4 C s 159 -4.827670 6 C s
14 3.983337 1 O s 217 -3.988373 8 N s
Vector 141 Occ=0.000000D+00 E= 8.091616D-01
MO Center= -1.7D-01, -2.6D-01, -1.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.923330 8 N s 126 -6.764076 5 C s
72 -6.442962 3 C s 184 -4.902683 7 C s
41 -4.750149 2 C py 157 4.632077 6 C py
130 4.591704 5 C s 68 4.175303 3 C s
155 -4.019779 6 C s 102 -3.972289 4 C px
Vector 142 Occ=0.000000D+00 E= 8.241855D-01
MO Center= 4.9D-01, -6.1D-01, -1.4D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.933063 3 C s 102 6.859039 4 C px
126 -6.821775 5 C s 132 -6.783598 5 C py
217 -6.399228 8 N s 157 5.978184 6 C py
213 5.123380 8 N s 39 4.450342 2 C s
128 4.436027 5 C py 155 4.404246 6 C s
Vector 143 Occ=0.000000D+00 E= 8.530818D-01
MO Center= -6.7D-03, 2.3D-01, -9.9D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.871771 7 C s 156 11.627617 6 C px
128 8.777532 5 C py 97 -7.671608 4 C s
72 -6.889230 3 C s 185 6.337780 7 C px
213 -6.203528 8 N s 40 -4.699520 2 C px
132 4.614686 5 C py 101 -4.484188 4 C s
Vector 144 Occ=0.000000D+00 E= 8.705323D-01
MO Center= -5.1D-02, 4.2D-01, -1.7D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.932461 3 C s 130 -11.304717 5 C s
132 -8.857004 5 C py 102 6.355573 4 C px
159 -6.348576 6 C s 101 4.859139 4 C s
127 -4.706967 5 C px 157 -4.707555 6 C py
126 4.408540 5 C s 160 -4.400674 6 C px
Vector 145 Occ=0.000000D+00 E= 8.766389D-01
MO Center= -9.3D-02, -4.4D-01, 3.4D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.994425 8 N s 275 -5.845254 10 O s
189 -5.803747 7 C px 184 -5.602439 7 C s
73 -5.201170 3 C px 43 -5.002336 2 C s
44 4.417256 2 C px 101 4.143266 4 C s
155 4.145102 6 C s 160 4.034536 6 C px
Vector 146 Occ=0.000000D+00 E= 9.044088D-01
MO Center= -1.1D-01, 3.4D-01, 1.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.198307 7 C s 43 7.838859 2 C s
156 7.625038 6 C px 97 -7.293129 4 C s
304 7.100540 11 O s 101 -6.460625 4 C s
102 6.231065 4 C px 73 6.171776 3 C px
130 -6.004275 5 C s 127 -5.860035 5 C px
Vector 147 Occ=0.000000D+00 E= 9.136666D-01
MO Center= -1.9D-01, 5.5D-01, 2.5D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.308675 3 C s 101 15.230079 4 C s
43 -11.586158 2 C s 130 -11.461790 5 C s
132 -8.260908 5 C py 40 7.852050 2 C px
159 -7.877419 6 C s 14 7.346751 1 O s
45 -6.965343 2 C py 188 -6.241797 7 C s
Vector 148 Occ=0.000000D+00 E= 9.292037D-01
MO Center= 1.2D-01, -1.2D-02, 1.5D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.955370 3 C s 155 -7.264253 6 C s
130 -6.408391 5 C s 128 -5.696532 5 C py
132 -5.668534 5 C py 68 -4.956651 3 C s
97 4.944529 4 C s 102 4.679202 4 C px
159 -3.377364 6 C s 304 3.372282 11 O s
Vector 149 Occ=0.000000D+00 E= 9.397053D-01
MO Center= -7.9D-01, 7.5D-01, 8.7D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.867368 2 C s 101 -9.532329 4 C s
45 5.589289 2 C py 73 5.533493 3 C px
184 5.031672 7 C s 213 4.929019 8 N s
14 -4.248238 1 O s 40 -3.764130 2 C px
102 3.410455 4 C px 157 3.281382 6 C py
Vector 150 Occ=0.000000D+00 E= 9.690003D-01
MO Center= -1.3D-01, 6.6D-01, 1.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 5.924481 6 C py 213 5.614404 8 N s
68 5.108430 3 C s 101 -4.607524 4 C s
43 4.523398 2 C s 97 -4.065420 4 C s
70 -3.320761 3 C py 304 -3.248511 11 O s
128 2.915452 5 C py 14 -2.778105 1 O s
Vector 151 Occ=0.000000D+00 E= 9.973378D-01
MO Center= -1.5D-01, 8.2D-02, -6.7D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.118762 3 C s 126 7.393615 5 C s
130 -6.680074 5 C s 97 -6.045432 4 C s
157 -6.015860 6 C py 68 5.781860 3 C s
101 5.249290 4 C s 155 -5.250610 6 C s
132 -4.509116 5 C py 39 -4.066360 2 C s
Vector 152 Occ=0.000000D+00 E= 1.016760D+00
MO Center= 8.7D-01, 2.1D-02, -3.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.979321 6 C s 157 6.950807 6 C py
128 6.537459 5 C py 101 5.733881 4 C s
304 -5.546581 11 O s 131 5.090332 5 C px
126 -5.041779 5 C s 97 -4.838734 4 C s
43 -4.450061 2 C s 214 -4.031547 8 N px
Vector 153 Occ=0.000000D+00 E= 1.021410D+00
MO Center= -8.1D-01, -1.6D-01, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.095530 5 C s 156 -6.029080 6 C px
72 5.841020 3 C s 128 -5.064051 5 C py
157 -4.856066 6 C py 155 -4.766238 6 C s
213 -4.419954 8 N s 275 4.317643 10 O s
130 -4.216527 5 C s 44 -3.865507 2 C px
Vector 154 Occ=0.000000D+00 E= 1.022055D+00
MO Center= 4.6D-01, -1.9D-01, -3.5D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.813647 6 C s 39 10.239794 2 C s
68 -9.954362 3 C s 72 -9.297636 3 C s
97 8.168579 4 C s 130 7.514539 5 C s
132 5.793489 5 C py 102 -5.583063 4 C px
70 4.638070 3 C py 184 -4.278069 7 C s
Vector 155 Occ=0.000000D+00 E= 1.024809D+00
MO Center= -1.3D+00, 1.1D-01, 3.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.011882 3 C s 97 -10.948405 4 C s
68 9.690411 3 C s 130 -8.704039 5 C s
14 -6.620141 1 O s 44 -5.992122 2 C px
132 -5.935913 5 C py 102 5.790187 4 C px
73 4.256408 3 C px 184 4.218338 7 C s
Vector 156 Occ=0.000000D+00 E= 1.039332D+00
MO Center= 5.2D-01, 4.6D-02, -1.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.098656 3 C s 101 15.769650 4 C s
130 -13.630426 5 C s 132 -10.728482 5 C py
184 -10.524468 7 C s 126 10.183278 5 C s
43 -9.686659 2 C s 159 -9.524509 6 C s
45 -7.670324 2 C py 188 -6.613086 7 C s
Vector 157 Occ=0.000000D+00 E= 1.049045D+00
MO Center= 4.1D-01, 5.9D-02, -4.1D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -23.815391 5 C s 97 22.674688 4 C s
68 -20.574400 3 C s 39 16.600379 2 C s
155 15.245190 6 C s 184 -10.901303 7 C s
99 -9.360811 4 C py 127 8.831778 5 C px
43 8.521944 2 C s 70 7.927586 3 C py
Vector 158 Occ=0.000000D+00 E= 1.053817D+00
MO Center= 5.0D-01, -4.7D-02, -5.3D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.554288 3 C s 130 -10.796442 5 C s
132 -9.270123 5 C py 102 7.782277 4 C px
159 -6.396150 6 C s 217 5.978775 8 N s
213 5.820802 8 N s 126 -4.635958 5 C s
73 4.589888 3 C px 246 -4.575263 9 O s
Vector 159 Occ=0.000000D+00 E= 1.059331D+00
MO Center= 4.0D-01, -6.2D-01, -1.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.227459 2 C s 155 14.798235 6 C s
68 -12.671091 3 C s 184 -11.844097 7 C s
126 -11.297428 5 C s 97 10.793482 4 C s
72 8.845318 3 C s 130 -6.122989 5 C s
186 -5.865419 7 C py 40 5.712214 2 C px
Vector 160 Occ=0.000000D+00 E= 1.069350D+00
MO Center= -1.4D+00, 8.1D-02, 3.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.029079 3 C s 155 7.144874 6 C s
130 -5.761381 5 C s 126 -5.437644 5 C s
132 -5.201311 5 C py 101 4.239272 4 C s
159 -3.854567 6 C s 102 2.973247 4 C px
157 2.714524 6 C py 217 2.494872 8 N s
Vector 161 Occ=0.000000D+00 E= 1.072396D+00
MO Center= -2.0D-01, 6.4D-02, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.211205 4 C s 39 11.468340 2 C s
68 -9.925205 3 C s 126 -9.769150 5 C s
184 -9.040084 7 C s 101 5.835517 4 C s
99 -4.938783 4 C py 186 -4.319164 7 C py
69 -4.180832 3 C px 45 -4.011259 2 C py
Vector 162 Occ=0.000000D+00 E= 1.080595D+00
MO Center= -1.3D-01, -3.2D-01, 2.0D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 20.489964 5 C s 155 -19.819542 6 C s
184 17.343573 7 C s 39 -13.726813 2 C s
157 -10.253763 6 C py 68 10.080904 3 C s
186 7.930002 7 C py 127 -5.487472 5 C px
40 -4.916392 2 C px 97 -4.799336 4 C s
Vector 163 Occ=0.000000D+00 E= 1.092345D+00
MO Center= -8.1D-01, 3.2D-01, 6.0D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.667328 3 C s 39 -8.145612 2 C s
97 -8.062866 4 C s 130 -7.344429 5 C s
126 5.507426 5 C s 101 5.439477 4 C s
132 -5.465857 5 C py 185 -4.293959 7 C px
159 -4.136391 6 C s 68 -3.819446 3 C s
Vector 164 Occ=0.000000D+00 E= 1.097776D+00
MO Center= 1.0D+00, -7.7D-01, -6.5D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.467229 10 O s 72 -6.599372 3 C s
217 -5.252082 8 N s 246 -4.773894 9 O s
132 4.421577 5 C py 220 -4.120848 8 N pz
130 4.001127 5 C s 219 3.945578 8 N py
214 3.662054 8 N px 161 -3.465671 6 C py
Vector 165 Occ=0.000000D+00 E= 1.108569D+00
MO Center= -5.7D-01, 4.2D-01, 2.1D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 19.764345 7 C s 72 11.498564 3 C s
217 -10.766904 8 N s 101 10.107746 4 C s
97 -9.003185 4 C s 186 8.691148 7 C py
126 8.437596 5 C s 39 -8.133634 2 C s
155 -8.071202 6 C s 157 -8.007578 6 C py
Vector 166 Occ=0.000000D+00 E= 1.114722D+00
MO Center= 9.3D-02, 2.6D-01, 1.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.216076 5 C s 101 -8.150625 4 C s
43 8.057735 2 C s 155 -5.115879 6 C s
73 4.806256 3 C px 39 -4.632656 2 C s
157 -4.039826 6 C py 45 3.902683 2 C py
68 3.236145 3 C s 128 -3.065192 5 C py
Vector 167 Occ=0.000000D+00 E= 1.127490D+00
MO Center= -1.5D-01, -2.0D-04, -2.6D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 18.270790 7 C s 68 14.413584 3 C s
155 -10.474401 6 C s 39 -9.990589 2 C s
97 -9.055627 4 C s 101 -7.755697 4 C s
43 7.389610 2 C s 156 7.326236 6 C px
127 -6.627530 5 C px 217 -6.224200 8 N s
Vector 168 Occ=0.000000D+00 E= 1.132420D+00
MO Center= 5.3D-01, 3.9D-01, -2.1D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -11.509597 4 C s 43 11.060731 2 C s
97 -10.401330 4 C s 68 8.832592 3 C s
217 -8.192966 8 N s 73 6.288984 3 C px
128 5.239238 5 C py 99 5.093027 4 C py
45 5.021448 2 C py 102 4.858175 4 C px
Vector 169 Occ=0.000000D+00 E= 1.149801D+00
MO Center= -3.1D-01, 8.6D-02, -1.2D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 13.145756 4 C s 184 -9.338477 7 C s
39 -7.134028 2 C s 101 -6.131274 4 C s
155 6.081213 6 C s 43 5.946233 2 C s
69 -5.288056 3 C px 185 -5.112668 7 C px
10 4.162269 1 O s 180 3.610933 7 C s
Vector 170 Occ=0.000000D+00 E= 1.156623D+00
MO Center= 2.2D-01, -2.3D-01, -7.7D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 17.358383 7 C s 97 -15.150299 4 C s
126 14.433776 5 C s 39 -13.344544 2 C s
155 -13.121556 6 C s 217 11.757311 8 N s
72 9.973419 3 C s 246 -9.582340 9 O s
40 -9.362363 2 C px 68 8.915283 3 C s
Vector 171 Occ=0.000000D+00 E= 1.163498D+00
MO Center= -4.6D-01, 2.6D-01, 2.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.361225 3 C s 184 11.162934 7 C s
97 -10.722639 4 C s 101 6.900579 4 C s
155 -6.822616 6 C s 40 -6.036123 2 C px
43 -5.710393 2 C s 70 -4.758284 3 C py
156 4.101938 6 C px 44 -3.753877 2 C px
Vector 172 Occ=0.000000D+00 E= 1.182522D+00
MO Center= -5.9D-01, 5.4D-01, 4.5D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 10.175750 2 C px 10 8.514694 1 O s
72 -8.264740 3 C s 101 -7.324065 4 C s
68 -7.261484 3 C s 126 -7.241870 5 C s
70 5.775117 3 C py 300 5.658842 11 O s
130 5.166568 5 C s 127 -5.127247 5 C px
Vector 173 Occ=0.000000D+00 E= 1.190257D+00
MO Center= -2.1D-01, 1.2D+00, 5.6D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 20.243914 3 C s 155 -12.173179 6 C s
97 -9.812797 4 C s 184 9.280103 7 C s
39 -6.738314 2 C s 98 6.736028 4 C px
40 -5.255098 2 C px 70 -5.244136 3 C py
157 -5.269619 6 C py 69 5.208334 3 C px
Vector 174 Occ=0.000000D+00 E= 1.204475D+00
MO Center= 5.3D-01, -5.5D-01, -2.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.355509 5 C s 275 -8.856503 10 O s
97 -8.273281 4 C s 68 7.961171 3 C s
217 7.231980 8 N s 39 -6.037691 2 C s
127 -5.518334 5 C px 155 -4.979877 6 C s
99 4.887217 4 C py 219 -4.480117 8 N py
Vector 175 Occ=0.000000D+00 E= 1.209103D+00
MO Center= -1.0D-01, -2.2D-01, 9.2D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -11.837446 5 C s 275 -11.600533 10 O s
72 11.171581 3 C s 217 7.340059 8 N s
130 -7.298399 5 C s 132 -6.611501 5 C py
101 6.219563 4 C s 246 6.172427 9 O s
68 -5.940374 3 C s 159 -5.710177 6 C s
Vector 176 Occ=0.000000D+00 E= 1.220930D+00
MO Center= 5.7D-01, 1.4D-01, -1.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.965626 2 C s 217 -10.313491 8 N s
101 7.578610 4 C s 43 -6.106912 2 C s
184 -5.868838 7 C s 275 5.704360 10 O s
213 5.405122 8 N s 242 -4.643739 9 O s
271 -4.629217 10 O s 73 -4.145080 3 C px
Vector 177 Occ=0.000000D+00 E= 1.231512D+00
MO Center= 6.4D-01, -8.6D-01, -2.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 17.129985 9 O s 126 14.603036 5 C s
217 -14.002663 8 N s 39 -10.931055 2 C s
218 -9.094416 8 N px 184 7.864577 7 C s
242 -7.371910 9 O s 155 -7.168799 6 C s
157 -6.550603 6 C py 220 6.475662 8 N pz
Vector 178 Occ=0.000000D+00 E= 1.240032D+00
MO Center= -2.4D-01, 2.7D-02, 2.6D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 15.240355 7 C s 39 -11.215578 2 C s
155 -9.028589 6 C s 40 -8.224834 2 C px
68 6.775634 3 C s 126 6.295972 5 C s
217 -6.228750 8 N s 10 -6.143417 1 O s
72 -5.698618 3 C s 102 -5.228793 4 C px
Vector 179 Occ=0.000000D+00 E= 1.262000D+00
MO Center= 2.4D-01, -6.6D-01, -1.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.825680 10 O s 72 -10.226417 3 C s
271 -8.579756 10 O s 39 8.474526 2 C s
132 7.322340 5 C py 246 -7.328165 9 O s
242 7.066408 9 O s 217 -6.374759 8 N s
130 6.157546 5 C s 68 -5.746190 3 C s
Vector 180 Occ=0.000000D+00 E= 1.270869D+00
MO Center= -3.4D-01, 1.0D+00, 8.0D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 21.827136 3 C s 155 -19.398334 6 C s
97 -15.974424 4 C s 43 -14.820802 2 C s
184 13.744694 7 C s 39 -13.205379 2 C s
98 12.974578 4 C px 101 12.508633 4 C s
69 11.756361 3 C px 72 -11.774768 3 C s
Vector 181 Occ=0.000000D+00 E= 1.280867D+00
MO Center= 4.9D-01, -4.2D-01, 5.4D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 19.502300 2 C s 97 13.381027 4 C s
184 -12.532672 7 C s 68 -10.777780 3 C s
127 8.991762 5 C px 275 -8.601902 10 O s
99 -8.251099 4 C py 271 7.852030 10 O s
126 -7.763987 5 C s 186 -7.277768 7 C py
Vector 182 Occ=0.000000D+00 E= 1.293400D+00
MO Center= -2.9D-01, 1.7D-01, 3.5D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.740062 4 C s 155 -9.161833 6 C s
69 -8.035740 3 C px 41 -5.982881 2 C py
101 -5.262986 4 C s 217 5.171911 8 N s
43 5.099324 2 C s 74 4.587866 3 C py
98 -4.544193 4 C px 39 -4.453735 2 C s
Vector 183 Occ=0.000000D+00 E= 1.300297D+00
MO Center= -6.3D-01, 2.6D-01, 6.5D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.173388 6 C s 68 -9.269083 3 C s
72 -9.028055 3 C s 126 -8.734305 5 C s
217 -8.761703 8 N s 184 8.674922 7 C s
41 7.633835 2 C py 97 7.486949 4 C s
127 6.666835 5 C px 130 5.873461 5 C s
Vector 184 Occ=0.000000D+00 E= 1.318059D+00
MO Center= -5.9D-01, 3.2D-01, 1.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.260698 3 C s 39 -14.140495 2 C s
97 -11.960765 4 C s 126 10.000194 5 C s
70 -5.626805 3 C py 40 -5.503887 2 C px
99 5.433334 4 C py 127 -5.319290 5 C px
10 -4.738522 1 O s 98 4.169913 4 C px
Vector 185 Occ=0.000000D+00 E= 1.329904D+00
MO Center= -7.7D-02, 3.6D-01, 5.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.609229 6 C s 184 -12.752988 7 C s
68 11.735914 3 C s 97 -10.424106 4 C s
156 -6.278471 6 C px 185 -4.595357 7 C px
217 -4.424300 8 N s 98 4.153936 4 C px
72 -3.896402 3 C s 151 -3.728709 6 C s
Vector 186 Occ=0.000000D+00 E= 1.348662D+00
MO Center= -5.2D-01, 9.1D-01, 9.3D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.389601 6 C s 126 -4.966766 5 C s
184 -4.786226 7 C s 97 -4.524345 4 C s
186 -4.299821 7 C py 39 4.227362 2 C s
128 3.709077 5 C py 41 -3.323526 2 C py
72 -3.330405 3 C s 190 -3.135638 7 C py
Vector 187 Occ=0.000000D+00 E= 1.354547D+00
MO Center= 1.5D-01, 1.1D+00, -5.4D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 22.688250 7 C s 155 -14.446036 6 C s
127 -9.542411 5 C px 156 9.471650 6 C px
39 -9.348332 2 C s 97 -8.672772 4 C s
157 -7.370836 6 C py 40 -6.827762 2 C px
185 6.823673 7 C px 300 6.622354 11 O s
Vector 188 Occ=0.000000D+00 E= 1.367416D+00
MO Center= -4.7D-01, 1.5D+00, 8.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.710761 5 C s 68 -8.999049 3 C s
155 -8.381861 6 C s 98 -6.210011 4 C px
69 -5.830224 3 C px 99 5.486497 4 C py
41 -5.386175 2 C py 74 -4.996224 3 C py
128 4.106235 5 C py 70 -3.811458 3 C py
Vector 189 Occ=0.000000D+00 E= 1.380844D+00
MO Center= -8.5D-01, 8.6D-01, 1.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 14.266349 6 C px 128 12.945790 5 C py
185 9.417898 7 C px 39 -8.048956 2 C s
184 7.790881 7 C s 98 -6.248455 4 C px
41 -6.184598 2 C py 70 -5.949938 3 C py
99 5.905327 4 C py 157 5.805178 6 C py
Vector 190 Occ=0.000000D+00 E= 1.400541D+00
MO Center= -8.3D-03, 3.0D-01, 1.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 23.803643 5 C s 97 -12.710536 4 C s
155 -12.068602 6 C s 39 11.816261 2 C s
127 -9.950753 5 C px 72 7.463607 3 C s
300 7.285246 11 O s 101 6.583290 4 C s
157 -6.240142 6 C py 99 5.451816 4 C py
Vector 191 Occ=0.000000D+00 E= 1.403855D+00
MO Center= 3.1D-01, 7.9D-01, -1.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.105908 4 C s 72 -8.735586 3 C s
127 8.688666 5 C px 155 7.412944 6 C s
126 -7.283333 5 C s 130 7.011126 5 C s
300 -6.878323 11 O s 43 -5.741060 2 C s
102 -5.386200 4 C px 157 4.931100 6 C py
Vector 192 Occ=0.000000D+00 E= 1.410671D+00
MO Center= -2.3D-01, 6.0D-01, 3.6D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.217735 2 C s 184 -10.204707 7 C s
43 -8.545094 2 C s 102 -7.635317 4 C px
130 7.387398 5 C s 72 -7.183117 3 C s
101 7.085597 4 C s 97 -6.757019 4 C s
73 -6.649621 3 C px 155 6.418261 6 C s
Vector 193 Occ=0.000000D+00 E= 1.421023D+00
MO Center= -1.1D+00, 4.5D-01, 1.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.879549 3 C s 41 -11.877302 2 C py
185 10.600070 7 C px 157 8.425836 6 C py
128 7.790152 5 C py 156 7.507690 6 C px
70 -7.347879 3 C py 97 -7.102983 4 C s
10 -6.575654 1 O s 39 -6.140656 2 C s
Vector 194 Occ=0.000000D+00 E= 1.445989D+00
MO Center= -2.4D-01, 6.8D-01, 8.6D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 23.597490 2 C s 184 -21.625301 7 C s
97 21.270585 4 C s 155 20.509793 6 C s
68 -20.284387 3 C s 126 -19.801658 5 C s
72 12.068660 3 C s 43 10.286975 2 C s
102 9.172236 4 C px 130 -8.886490 5 C s
Vector 195 Occ=0.000000D+00 E= 1.460750D+00
MO Center= 1.1D-01, -3.4D-01, 2.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 20.687131 6 C s 39 17.084059 2 C s
184 -14.302592 7 C s 97 12.291193 4 C s
126 -12.254631 5 C s 68 -11.992405 3 C s
186 -6.792036 7 C py 40 5.906355 2 C px
127 5.667724 5 C px 43 5.106903 2 C s
Vector 196 Occ=0.000000D+00 E= 1.467288D+00
MO Center= -2.9D-01, 5.3D-01, 6.4D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 29.470656 7 C s 155 -23.206229 6 C s
126 20.503643 5 C s 68 17.627026 3 C s
97 -17.247967 4 C s 43 16.040785 2 C s
39 -15.324821 2 C s 101 -14.921392 4 C s
102 11.731703 4 C px 156 11.398177 6 C px
Vector 197 Occ=0.000000D+00 E= 1.486218D+00
MO Center= 4.8D-01, 1.2D+00, -1.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 24.166937 4 C s 68 -18.403599 3 C s
39 16.039334 2 C s 126 -15.169224 5 C s
155 14.010646 6 C s 184 -13.576747 7 C s
156 -7.033162 6 C px 127 6.055345 5 C px
185 -5.331562 7 C px 40 4.828481 2 C px
Vector 198 Occ=0.000000D+00 E= 1.515743D+00
MO Center= -1.4D-01, 5.1D-01, 4.5D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.933914 5 C s 157 -7.381901 6 C py
213 -5.371402 8 N s 73 -5.119285 3 C px
130 4.562252 5 C s 127 -4.465799 5 C px
72 -4.306129 3 C s 41 3.566096 2 C py
43 -3.422944 2 C s 70 3.316948 3 C py
Vector 199 Occ=0.000000D+00 E= 1.542196D+00
MO Center= 1.1D-01, -8.3D-01, -9.9D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.578929 3 C s 97 -7.523370 4 C s
43 -6.328328 2 C s 185 5.566046 7 C px
41 -4.916374 2 C py 155 -4.683604 6 C s
126 4.492830 5 C s 102 -4.338718 4 C px
73 -4.280614 3 C px 101 4.218270 4 C s
Vector 200 Occ=0.000000D+00 E= 1.564266D+00
MO Center= 1.7D-01, -6.4D-01, -4.1D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -12.867379 8 N s 126 12.575714 5 C s
155 -11.661345 6 C s 157 -10.803731 6 C py
97 -9.254168 4 C s 127 -8.940954 5 C px
184 8.221530 7 C s 156 6.620538 6 C px
68 5.352299 3 C s 186 5.261208 7 C py
Vector 201 Occ=0.000000D+00 E= 1.610581D+00
MO Center= -3.1D-01, -1.4D-01, 6.3D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -5.321753 4 C s 43 5.163765 2 C s
184 5.111233 7 C s 73 3.940436 3 C px
97 -3.841803 4 C s 213 -3.492232 8 N s
156 3.083052 6 C px 45 2.636310 2 C py
351 -2.529103 15 H s 186 -2.405751 7 C py
Vector 202 Occ=0.000000D+00 E= 1.641317D+00
MO Center= 1.7D-01, -6.0D-02, 9.2D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.732719 3 C s 102 4.061203 4 C px
97 3.783939 4 C s 43 3.643147 2 C s
132 -3.578113 5 C py 130 -3.481989 5 C s
73 3.136500 3 C px 68 -2.983661 3 C s
184 2.611755 7 C s 215 2.583737 8 N py
Vector 203 Occ=0.000000D+00 E= 1.653237D+00
MO Center= 6.4D-03, -6.1D-01, -2.8D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.437337 4 C s 184 -6.318036 7 C s
126 -5.869540 5 C s 157 5.424411 6 C py
68 -4.894266 3 C s 39 4.243093 2 C s
127 3.792142 5 C px 213 3.713848 8 N s
69 -3.648106 3 C px 98 -3.382889 4 C px
Vector 204 Occ=0.000000D+00 E= 1.702595D+00
MO Center= 1.1D+00, -3.5D-01, -2.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 -5.342630 8 N py 155 5.214145 6 C s
213 -4.934942 8 N s 157 -4.641938 6 C py
68 -4.522073 3 C s 97 3.586083 4 C s
39 3.308148 2 C s 214 3.191371 8 N px
40 2.408430 2 C px 72 -2.091825 3 C s
Vector 205 Occ=0.000000D+00 E= 1.734033D+00
MO Center= 7.1D-01, -1.3D+00, -1.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.066856 7 C s 156 5.738603 6 C px
214 -4.330227 8 N px 155 -4.306130 6 C s
39 -3.837313 2 C s 242 3.493699 9 O s
271 -3.369975 10 O s 216 2.913688 8 N pz
185 2.737011 7 C px 40 -2.266252 2 C px
Vector 206 Occ=0.000000D+00 E= 1.752963D+00
MO Center= -8.7D-01, 1.8D-01, 4.6D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 5.846919 6 C py 215 4.680382 8 N py
184 -4.382568 7 C s 213 4.362609 8 N s
156 -3.682032 6 C px 72 3.313147 3 C s
126 -3.050959 5 C s 127 2.688537 5 C px
101 2.199389 4 C s 132 -2.203946 5 C py
Vector 207 Occ=0.000000D+00 E= 1.756915D+00
MO Center= -2.3D-01, 1.5D-01, 1.4D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.297995 5 C s 157 -4.319576 6 C py
97 -4.284113 4 C s 127 -3.471165 5 C px
213 -3.414727 8 N s 72 -3.298280 3 C s
155 -3.180037 6 C s 214 2.591593 8 N px
101 -2.104293 4 C s 132 2.007397 5 C py
Vector 208 Occ=0.000000D+00 E= 1.796922D+00
MO Center= 7.8D-01, -1.0D+00, -1.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 15.658753 8 N s 217 -9.350426 8 N s
157 4.435611 6 C py 209 -3.379770 8 N s
215 2.977778 8 N py 126 -2.930437 5 C s
72 2.827933 3 C s 102 2.833408 4 C px
185 2.827328 7 C px 43 2.734653 2 C s
Vector 209 Occ=0.000000D+00 E= 1.864939D+00
MO Center= -1.1D-01, 1.5D+00, 4.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.165908 3 C s 98 5.596002 4 C px
97 -5.208369 4 C s 69 4.822731 3 C px
112 4.802413 4 C dxy 83 4.710905 3 C dxy
43 -3.573398 2 C s 101 3.582318 4 C s
156 -2.999452 6 C px 128 -2.982310 5 C py
Vector 210 Occ=0.000000D+00 E= 1.872962D+00
MO Center= -4.8D-03, 4.5D-01, 1.8D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.096600 8 N s 144 1.787640 5 C dyz
171 1.580450 6 C dxz 57 -1.546383 2 C dyz
209 -1.448268 8 N s 217 -1.389546 8 N s
43 1.345761 2 C s 84 -1.333085 3 C dxz
185 1.197021 7 C px 113 -1.187163 4 C dxz
Vector 211 Occ=0.000000D+00 E= 1.884613D+00
MO Center= -2.0D-01, 2.2D-01, 1.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.898989 7 C s 72 4.586346 3 C s
155 -3.785958 6 C s 56 -3.365424 2 C dyy
68 2.733438 3 C s 130 -2.668689 5 C s
156 2.652491 6 C px 132 -2.553987 5 C py
198 2.554576 7 C dxx 126 2.435312 5 C s
Vector 212 Occ=0.000000D+00 E= 1.909561D+00
MO Center= -3.4D-01, 3.6D-01, -6.8D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.735273 4 C s 68 -4.580159 3 C s
127 4.293036 5 C px 126 -4.105151 5 C s
155 3.780947 6 C s 157 3.619898 6 C py
39 3.317754 2 C s 213 -3.163098 8 N s
143 -3.068525 5 C dyy 69 -2.796715 3 C px
Vector 213 Occ=0.000000D+00 E= 1.917128D+00
MO Center= -8.9D-01, 3.6D-01, 1.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.746467 4 C s 68 -7.486736 3 C s
184 -6.588890 7 C s 127 6.396210 5 C px
155 6.024837 6 C s 126 -5.818800 5 C s
39 5.704925 2 C s 40 4.650346 2 C px
157 4.632228 6 C py 56 4.540572 2 C dyy
Vector 214 Occ=0.000000D+00 E= 1.941329D+00
MO Center= -3.0D-01, 2.5D-02, 9.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.120073 6 C s 128 1.867552 5 C py
68 -1.693349 3 C s 69 -1.689516 3 C px
98 -1.687338 4 C px 198 1.615332 7 C dxx
199 1.574136 7 C dxy 126 -1.477293 5 C s
56 -1.460937 2 C dyy 142 -1.447537 5 C dxz
Vector 215 Occ=0.000000D+00 E= 1.974383D+00
MO Center= -2.9D-02, -6.0D-01, -6.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.020201 7 C s 97 -7.171450 4 C s
68 6.811738 3 C s 155 -6.833047 6 C s
156 6.302856 6 C px 40 -5.952041 2 C px
185 4.663695 7 C px 39 -4.565713 2 C s
127 -3.593671 5 C px 201 3.503209 7 C dyy
Vector 216 Occ=0.000000D+00 E= 2.030615D+00
MO Center= -7.1D-01, 4.4D-01, 9.9D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.146823 7 C s 39 -6.466709 2 C s
213 -6.146902 8 N s 101 5.347327 4 C s
156 5.308185 6 C px 43 -5.173620 2 C s
127 -4.677915 5 C px 155 -4.630944 6 C s
53 4.448724 2 C dxx 97 -3.864643 4 C s
Vector 217 Occ=0.000000D+00 E= 2.066776D+00
MO Center= 8.6D-01, -1.1D+00, -1.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.866217 3 C s 101 2.642789 4 C s
157 -2.535593 6 C py 126 2.396446 5 C s
213 -2.348589 8 N s 128 -2.042225 5 C py
43 -1.938523 2 C s 155 -1.926118 6 C s
156 -1.920911 6 C px 130 -1.840348 5 C s
Vector 218 Occ=0.000000D+00 E= 2.121524D+00
MO Center= -1.3D-01, 3.7D-01, 2.3D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.414364 3 C s 213 6.348525 8 N s
102 5.464258 4 C px 199 5.240626 7 C dxy
170 4.876832 6 C dxy 331 4.724221 13 H s
85 -4.659816 3 C dyy 130 -4.602614 5 C s
351 -4.599160 15 H s 64 -4.531182 3 C s
Vector 219 Occ=0.000000D+00 E= 2.166297D+00
MO Center= 2.3D-01, -4.0D-01, -3.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 6.613349 4 C dxy 341 -6.558051 14 H s
83 6.193193 3 C dxy 331 6.223740 13 H s
10 -5.351927 1 O s 114 5.019248 4 C dyy
140 -4.994273 5 C dxx 85 -4.723113 3 C dyy
351 4.594310 15 H s 199 -4.545003 7 C dxy
Vector 220 Occ=0.000000D+00 E= 2.191342D+00
MO Center= 8.6D-01, -1.4D+00, -1.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.804426 8 N s 232 -3.236537 8 N dzz
72 -2.970293 3 C s 130 2.838132 5 C s
43 -2.817610 2 C s 230 -2.699214 8 N dyy
209 -2.612345 8 N s 73 -2.580930 3 C px
351 2.507165 15 H s 101 2.434132 4 C s
Vector 221 Occ=0.000000D+00 E= 2.253206D+00
MO Center= -1.6D+00, 2.9D-01, 2.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.093178 3 C s 321 -5.985426 12 H s
43 5.686924 2 C s 10 5.408330 1 O s
130 -5.375208 5 C s 73 5.342650 3 C px
39 -4.718456 2 C s 102 4.549276 4 C px
101 -4.523265 4 C s 12 4.160039 1 O py
Vector 222 Occ=0.000000D+00 E= 2.270420D+00
MO Center= 1.3D+00, 4.0D-01, -1.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 10.818909 11 O s 72 -8.109330 3 C s
361 -7.181066 16 H s 68 5.806612 3 C s
130 5.435759 5 C s 302 5.232458 11 O py
132 5.050184 5 C py 39 -4.637281 2 C s
213 -4.613801 8 N s 155 -4.566039 6 C s
Vector 223 Occ=0.000000D+00 E= 2.295761D+00
MO Center= 3.5D-01, -1.8D-01, -7.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 4.377091 5 C px 300 -4.310591 11 O s
170 3.908986 6 C dxy 155 3.669630 6 C s
199 2.953328 7 C dxy 72 2.835572 3 C s
101 2.510173 4 C s 97 2.340145 4 C s
301 2.351070 11 O px 68 -2.111222 3 C s
Vector 224 Occ=0.000000D+00 E= 2.349343D+00
MO Center= -4.2D-01, 5.9D-01, 6.3D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.580527 1 O s 300 -8.977514 11 O s
97 5.587244 4 C s 140 5.241408 5 C dxx
127 5.099030 5 C px 155 5.090737 6 C s
184 -5.090762 7 C s 53 -5.026702 2 C dxx
68 -4.776402 3 C s 40 4.684961 2 C px
Vector 225 Occ=0.000000D+00 E= 2.396408D+00
MO Center= -5.8D-01, 5.3D-01, 1.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.823223 1 O s 101 -8.095572 4 C s
126 7.260331 5 C s 43 6.654598 2 C s
213 -5.458898 8 N s 157 -4.921868 6 C py
72 -4.849148 3 C s 53 -4.771195 2 C dxx
127 -4.439043 5 C px 140 -4.238813 5 C dxx
Vector 226 Occ=0.000000D+00 E= 2.429571D+00
MO Center= 1.4D+00, -1.6D+00, -4.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.726367 9 O s 217 5.854156 8 N s
213 -5.014160 8 N s 155 -4.338279 6 C s
271 3.442169 10 O s 243 -3.350821 9 O px
214 -3.030762 8 N px 10 -2.542430 1 O s
245 2.446760 9 O pz 43 -2.287370 2 C s
Vector 227 Occ=0.000000D+00 E= 2.434616D+00
MO Center= -4.5D-01, -4.5D-01, 1.8D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.096755 10 O s 112 5.016345 4 C dxy
68 4.988964 3 C s 83 4.992910 3 C dxy
331 4.796463 13 H s 341 -4.227111 14 H s
10 -3.826006 1 O s 85 -3.737847 3 C dyy
97 -3.635169 4 C s 242 -3.418858 9 O s
Vector 228 Occ=0.000000D+00 E= 2.457345D+00
MO Center= -6.7D-02, 2.2D-01, 9.7D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.755904 3 C s 39 -8.563484 2 C s
83 7.097866 3 C dxy 130 -7.085987 5 C s
68 6.788976 3 C s 112 6.822769 4 C dxy
97 -6.463883 4 C s 126 6.115426 5 C s
199 -6.012913 7 C dxy 331 5.672645 13 H s
Vector 229 Occ=0.000000D+00 E= 2.468554D+00
MO Center= 5.8D-01, 6.8D-01, -4.2D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.017166 11 O s 97 -6.091994 4 C s
68 4.864176 3 C s 127 -4.144672 5 C px
341 -4.059036 14 H s 141 3.989681 5 C dxy
101 3.791417 4 C s 331 3.786747 13 H s
114 3.727639 4 C dyy 112 3.660314 4 C dxy
Vector 230 Occ=0.000000D+00 E= 2.499377D+00
MO Center= 5.4D-01, -9.2D-01, -4.0D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.215527 4 C s 72 6.525247 3 C s
43 -6.471139 2 C s 271 4.605306 10 O s
130 -4.287864 5 C s 45 -3.954672 2 C py
242 -3.812167 9 O s 132 -3.490236 5 C py
199 -3.430055 7 C dxy 159 -3.278846 6 C s
Vector 231 Occ=0.000000D+00 E= 2.524339D+00
MO Center= -5.2D-01, 8.5D-01, 8.9D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.012966 3 C s 130 -2.081831 5 C s
101 2.036086 4 C s 199 -1.969025 7 C dxy
170 -1.686226 6 C dxy 351 1.671907 15 H s
132 -1.614940 5 C py 39 -1.497646 2 C s
43 -1.316587 2 C s 159 -1.173140 6 C s
Vector 232 Occ=0.000000D+00 E= 2.593948D+00
MO Center= 1.1D+00, -1.8D+00, -2.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.278248 8 N s 300 -3.837510 11 O s
155 3.406330 6 C s 157 3.263660 6 C py
126 -2.998464 5 C s 127 2.976073 5 C px
169 -2.683847 6 C dxx 184 -2.674787 7 C s
228 2.611910 8 N dxy 242 2.486207 9 O s
Vector 233 Occ=0.000000D+00 E= 2.656991D+00
MO Center= -2.2D+00, 9.6D-01, 3.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.921662 3 C s 68 -3.421156 3 C s
130 -3.300326 5 C s 39 -2.956657 2 C s
14 2.908467 1 O s 199 2.273937 7 C dxy
101 2.195565 4 C s 351 -2.054068 15 H s
159 -1.998984 6 C s 44 1.986020 2 C px
Vector 234 Occ=0.000000D+00 E= 2.682246D+00
MO Center= 1.1D+00, 9.2D-01, -1.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.500040 5 C s 185 -2.862553 7 C px
128 -2.682326 5 C py 156 -2.671267 6 C px
157 -2.522636 6 C py 97 2.357130 4 C s
304 -2.257904 11 O s 68 -2.177638 3 C s
141 2.114227 5 C dxy 131 2.100860 5 C px
Vector 235 Occ=0.000000D+00 E= 2.710669D+00
MO Center= -7.9D-01, 1.5D+00, 1.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.401998 3 C s 97 -1.162475 4 C s
184 1.167298 7 C s 67 1.115487 3 C pz
155 -1.016378 6 C s 39 -0.852887 2 C s
63 -0.822318 3 C pz 96 0.768989 4 C pz
351 0.741840 15 H s 199 -0.706087 7 C dxy
Vector 236 Occ=0.000000D+00 E= 2.739817D+00
MO Center= -6.8D-01, 1.2D+00, 1.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.597864 5 C s 213 -1.396026 8 N s
157 -1.143087 6 C py 96 1.080041 4 C pz
185 -0.952486 7 C px 39 -0.884776 2 C s
38 -0.856587 2 C pz 67 -0.820948 3 C pz
92 -0.770655 4 C pz 128 -0.751816 5 C py
Vector 237 Occ=0.000000D+00 E= 2.783767D+00
MO Center= 1.1D-01, 3.4D-01, -1.0D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.050561 8 N s 213 1.752276 8 N s
72 1.629365 3 C s 246 -1.608800 9 O s
125 1.376312 5 C pz 300 -1.170568 11 O s
130 -1.116131 5 C s 183 -1.042521 7 C pz
160 -1.009794 6 C px 121 -0.950368 5 C pz
Vector 238 Occ=0.000000D+00 E= 2.810926D+00
MO Center= -4.0D-01, 7.9D-01, 7.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.739520 3 C s 101 3.297595 4 C s
130 -2.780035 5 C s 331 2.689314 13 H s
341 2.523525 14 H s 132 -2.414270 5 C py
40 -2.016064 2 C px 300 -2.013433 11 O s
68 1.735967 3 C s 10 -1.712999 1 O s
Vector 239 Occ=0.000000D+00 E= 2.839719D+00
MO Center= -2.5D-01, 1.3D+00, 4.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.185774 5 C s 184 -3.287952 7 C s
341 -3.290667 14 H s 40 3.222975 2 C px
127 -3.099227 5 C px 331 -3.112273 13 H s
155 -2.841916 6 C s 39 2.783749 2 C s
128 -2.572324 5 C py 68 -2.274947 3 C s
Vector 240 Occ=0.000000D+00 E= 2.917057D+00
MO Center= -4.5D-01, 9.5D-01, 6.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.575538 4 C s 72 2.403458 3 C s
184 2.305824 7 C s 126 -1.827706 5 C s
43 -1.794237 2 C s 156 1.491377 6 C px
39 -1.481293 2 C s 130 -1.300663 5 C s
132 -1.299504 5 C py 45 -1.134450 2 C py
Vector 241 Occ=0.000000D+00 E= 2.935648D+00
MO Center= -7.7D-01, 1.5D-01, 1.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.154314 7 C s 186 5.546961 7 C py
155 -5.013576 6 C s 157 -4.553988 6 C py
97 4.520152 4 C s 351 4.472477 15 H s
68 -3.637590 3 C s 213 -3.458396 8 N s
331 -2.908780 13 H s 275 -2.808967 10 O s
Vector 242 Occ=0.000000D+00 E= 3.002340D+00
MO Center= -4.5D-01, 7.1D-01, 7.7D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.687848 8 N s 246 -2.233165 9 O s
213 2.187733 8 N s 275 -1.786363 10 O s
72 1.639216 3 C s 130 -1.414378 5 C s
39 1.131035 2 C s 155 -1.105763 6 C s
159 -1.100546 6 C s 184 -1.037759 7 C s
Vector 243 Occ=0.000000D+00 E= 3.014324D+00
MO Center= -4.0D-01, 8.3D-01, 6.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.987608 8 N s 125 0.849806 5 C pz
86 -0.764472 3 C dyz 96 -0.765849 4 C pz
101 -0.752531 4 C s 275 -0.686384 10 O s
67 0.674331 3 C pz 183 0.665826 7 C pz
46 -0.639069 2 C pz 191 0.639692 7 C pz
Vector 244 Occ=0.000000D+00 E= 3.039763D+00
MO Center= -2.8D-01, 8.0D-01, 3.8D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.734114 5 C s 217 -1.534497 8 N s
72 1.525194 3 C s 213 -1.446945 8 N s
157 -1.217217 6 C py 101 1.156513 4 C s
127 -1.042486 5 C px 246 1.027079 9 O s
130 -0.993262 5 C s 155 -0.977565 6 C s
Vector 245 Occ=0.000000D+00 E= 3.088464D+00
MO Center= -1.1D+00, 7.5D-01, 1.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.876076 1 O s 300 5.932131 11 O s
126 4.500810 5 C s 157 -3.720498 6 C py
14 -3.548735 1 O s 101 -3.502278 4 C s
43 3.450429 2 C s 213 -3.064378 8 N s
127 -3.032848 5 C px 155 -2.737532 6 C s
Vector 246 Occ=0.000000D+00 E= 3.144765D+00
MO Center= 7.7D-01, -1.3D+00, -2.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.670525 8 N s 242 7.217398 9 O s
246 -6.956259 9 O s 271 5.798032 10 O s
275 -5.105982 10 O s 161 3.442108 6 C py
155 2.865780 6 C s 160 -2.589712 6 C px
157 2.485715 6 C py 351 -2.273774 15 H s
Vector 247 Occ=0.000000D+00 E= 3.165603D+00
MO Center= -3.8D-01, 1.1D+00, 7.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.162756 9 O s 300 -2.763278 11 O s
217 -2.385272 8 N s 68 2.297893 3 C s
242 -2.263010 9 O s 10 -1.962384 1 O s
155 1.863146 6 C s 275 -1.804182 10 O s
271 1.499880 10 O s 40 -1.488965 2 C px
Vector 248 Occ=0.000000D+00 E= 3.166704D+00
MO Center= 7.1D-01, -1.2D+00, -7.4D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.782500 10 O s 246 -9.517107 9 O s
271 -8.245915 10 O s 242 7.529572 9 O s
218 5.068867 8 N px 97 4.852723 4 C s
220 -4.559481 8 N pz 300 -3.873584 11 O s
155 3.454997 6 C s 219 3.335990 8 N py
Vector 249 Occ=0.000000D+00 E= 3.177424D+00
MO Center= 2.1D-01, 3.9D-01, 4.4D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.688058 7 C s 300 10.304640 11 O s
97 -9.987963 4 C s 68 9.494430 3 C s
155 -8.364417 6 C s 10 -6.081359 1 O s
127 -5.839798 5 C px 126 5.568427 5 C s
275 4.888818 10 O s 271 -4.596887 10 O s
Vector 250 Occ=0.000000D+00 E= 3.210535D+00
MO Center= -1.3D-01, 4.6D-01, -7.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.895556 9 O s 242 -5.385834 9 O s
10 5.090497 1 O s 275 -4.078873 10 O s
300 3.469400 11 O s 218 -3.054758 8 N px
126 3.003577 5 C s 40 2.589807 2 C px
217 -2.593178 8 N s 43 2.513096 2 C s
Vector 251 Occ=0.000000D+00 E= 3.216110D+00
MO Center= -6.8D-01, 6.7D-01, 1.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 3.730560 10 O s 246 -2.754765 9 O s
126 -2.179493 5 C s 300 -2.121520 11 O s
271 -1.914208 10 O s 218 1.766376 8 N px
97 1.447218 4 C s 127 1.450254 5 C px
220 -1.427580 8 N pz 242 1.392843 9 O s
Vector 252 Occ=0.000000D+00 E= 3.241398D+00
MO Center= -4.1D-01, 2.0D-01, 6.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.837817 3 C s 130 -5.473786 5 C s
102 4.649238 4 C px 132 -3.808699 5 C py
73 3.723551 3 C px 43 3.199674 2 C s
44 -2.690130 2 C px 103 -2.539615 4 C py
159 -2.227827 6 C s 14 -2.175088 1 O s
Vector 253 Occ=0.000000D+00 E= 3.243866D+00
MO Center= -3.8D-01, 1.0D+00, 6.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.356802 3 C s 184 2.224450 7 C s
97 -1.845308 4 C s 130 -1.664974 5 C s
155 -1.596398 6 C s 43 1.579704 2 C s
102 1.438952 4 C px 73 1.372481 3 C px
103 -1.335290 4 C py 101 -1.206782 4 C s
Vector 254 Occ=0.000000D+00 E= 3.256154D+00
MO Center= 7.3D-02, 9.4D-01, 1.9D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.756525 3 C s 300 4.342114 11 O s
101 3.934427 4 C s 43 -3.794984 2 C s
155 -3.414062 6 C s 97 -3.154672 4 C s
103 3.064361 4 C py 72 -2.964716 3 C s
40 -2.800069 2 C px 74 -2.585404 3 C py
Vector 255 Occ=0.000000D+00 E= 3.270869D+00
MO Center= -2.0D-01, 6.5D-01, 3.0D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.029496 6 C s 97 -1.992107 4 C s
242 1.981887 9 O s 184 1.682515 7 C s
68 -1.270746 3 C s 128 1.147821 5 C py
72 1.129550 3 C s 41 1.015305 2 C py
213 -1.013313 8 N s 246 -0.967257 9 O s
Vector 256 Occ=0.000000D+00 E= 3.292041D+00
MO Center= -4.1D-01, 6.0D-01, 8.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.890930 4 C s 184 -5.009075 7 C s
155 -4.825480 6 C s 217 4.519268 8 N s
101 -4.398925 4 C s 43 3.172161 2 C s
275 -3.085920 10 O s 68 3.069942 3 C s
72 -2.789257 3 C s 271 2.571830 10 O s
Vector 257 Occ=0.000000D+00 E= 3.296748D+00
MO Center= -5.0D-01, 1.3D+00, 7.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.854682 1 O s 184 -5.492367 7 C s
40 4.348807 2 C px 39 4.145600 2 C s
300 2.639632 11 O s 331 -2.578724 13 H s
127 -2.494077 5 C px 246 -2.441901 9 O s
242 2.347640 9 O s 341 -2.264288 14 H s
Vector 258 Occ=0.000000D+00 E= 3.311638D+00
MO Center= -7.2D-01, 4.8D-01, 1.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.714254 3 C s 97 -4.824887 4 C s
101 4.440207 4 C s 155 4.256125 6 C s
126 4.160575 5 C s 99 3.723386 4 C py
184 -3.536871 7 C s 130 -3.445800 5 C s
132 -3.412510 5 C py 300 2.588417 11 O s
Vector 259 Occ=0.000000D+00 E= 3.331073D+00
MO Center= -4.2D-01, 7.7D-01, 6.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.424367 3 C s 271 2.092680 10 O s
157 -2.071272 6 C py 127 -1.870663 5 C px
130 -1.867255 5 C s 40 1.753188 2 C px
214 1.745463 8 N px 39 1.726606 2 C s
10 1.704300 1 O s 126 1.696348 5 C s
Vector 260 Occ=0.000000D+00 E= 3.355893D+00
MO Center= -1.0D+00, 1.1D+00, 1.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -5.304469 7 C s 39 5.232879 2 C s
126 -4.508889 5 C s 10 4.416204 1 O s
186 -3.861438 7 C py 155 3.553585 6 C s
72 -3.276915 3 C s 351 -3.215449 15 H s
157 2.967769 6 C py 40 2.681596 2 C px
Vector 261 Occ=0.000000D+00 E= 3.380084D+00
MO Center= -1.7D-01, 7.2D-01, 4.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.661583 3 C s 101 8.066159 4 C s
130 -6.007056 5 C s 43 -5.249007 2 C s
132 -4.894579 5 C py 159 -4.333981 6 C s
45 -3.953035 2 C py 188 -3.263531 7 C s
189 3.246588 7 C px 160 -3.193011 6 C px
Vector 262 Occ=0.000000D+00 E= 3.395416D+00
MO Center= 1.3D-01, 2.6D-01, -1.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.978120 5 C s 39 -4.833099 2 C s
72 -4.670407 3 C s 68 3.965345 3 C s
97 -3.798721 4 C s 217 -3.731204 8 N s
130 3.534846 5 C s 132 3.307459 5 C py
186 3.209588 7 C py 159 2.749941 6 C s
Vector 263 Occ=0.000000D+00 E= 3.427333D+00
MO Center= -6.8D-01, 6.4D-01, 8.7D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.673823 2 C s 127 6.168957 5 C px
155 5.777561 6 C s 68 -5.392619 3 C s
184 -5.043107 7 C s 97 4.602465 4 C s
157 4.263930 6 C py 300 -3.845497 11 O s
126 -3.602660 5 C s 156 -3.121870 6 C px
Vector 264 Occ=0.000000D+00 E= 3.451586D+00
MO Center= -1.3D-01, 1.1D+00, 4.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.742530 3 C s 97 -1.693580 4 C s
39 -1.513908 2 C s 126 1.095621 5 C s
115 0.971988 4 C dyz 184 0.966889 7 C s
40 -0.842543 2 C px 70 -0.835658 3 C py
84 0.835739 3 C dxz 100 -0.835794 4 C pz
Vector 265 Occ=0.000000D+00 E= 3.469940D+00
MO Center= -6.6D-01, 6.1D-01, 1.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -3.979884 3 C s 39 3.923088 2 C s
97 3.817406 4 C s 184 -3.777483 7 C s
155 3.589126 6 C s 126 -3.414346 5 C s
271 2.690433 10 O s 127 2.623546 5 C px
217 2.505374 8 N s 99 -2.167146 4 C py
Vector 266 Occ=0.000000D+00 E= 3.475861D+00
MO Center= -2.8D-01, 6.9D-01, 4.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.852779 2 C s 184 -2.396711 7 C s
101 2.133847 4 C s 10 -1.917788 1 O s
72 1.783873 3 C s 97 -1.694063 4 C s
126 1.632235 5 C s 300 -1.470551 11 O s
43 -1.444432 2 C s 170 -1.446707 6 C dxy
Vector 267 Occ=0.000000D+00 E= 3.484835D+00
MO Center= -1.9D-01, 6.5D-01, 2.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -13.235283 3 C s 39 12.179479 2 C s
97 11.794645 4 C s 126 -11.046628 5 C s
155 9.792606 6 C s 184 -8.637638 7 C s
40 5.578748 2 C px 70 5.492221 3 C py
99 -4.656988 4 C py 186 -4.599077 7 C py
Vector 268 Occ=0.000000D+00 E= 3.493028D+00
MO Center= -5.8D-01, 6.2D-01, 8.9D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.702142 2 C s 68 -4.084404 3 C s
184 -4.060298 7 C s 97 3.333139 4 C s
155 2.929766 6 C s 126 -2.585056 5 C s
40 2.137183 2 C px 70 1.891001 3 C py
186 -1.623243 7 C py 99 -1.371232 4 C py
Vector 269 Occ=0.000000D+00 E= 3.501801D+00
MO Center= -4.8D-01, 6.7D-01, 6.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.294055 2 C s 68 -13.800889 3 C s
126 -12.098015 5 C s 97 11.379949 4 C s
184 -11.151469 7 C s 155 10.801656 6 C s
186 -5.832745 7 C py 40 5.605523 2 C px
70 5.538620 3 C py 127 4.756241 5 C px
Vector 270 Occ=0.000000D+00 E= 3.564545D+00
MO Center= -2.2D-01, 7.6D-01, 3.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.501765 2 C s 68 -4.773532 3 C s
184 -2.770513 7 C s 40 2.738709 2 C px
70 2.750231 3 C py 72 2.563890 3 C s
128 2.347915 5 C py 141 -2.097336 5 C dxy
93 -2.075297 4 C s 102 1.826611 4 C px
Vector 271 Occ=0.000000D+00 E= 3.599502D+00
MO Center= -3.3D-01, 6.1D-01, 6.5D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.179174 5 C s 97 -4.623044 4 C s
155 -4.006235 6 C s 68 2.337068 3 C s
157 -2.245288 6 C py 186 2.092032 7 C py
127 -1.892312 5 C px 198 -1.886230 7 C dxx
142 -1.766280 5 C dxz 173 -1.698451 6 C dyz
Vector 272 Occ=0.000000D+00 E= 3.615565D+00
MO Center= -4.2D-01, 1.0D+00, 7.8D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.861448 5 C s 155 -4.748759 6 C s
184 4.452222 7 C s 97 -3.807523 4 C s
39 -3.400142 2 C s 68 2.994670 3 C s
127 -2.359178 5 C px 331 2.300257 13 H s
99 2.236161 4 C py 341 -2.207901 14 H s
Vector 273 Occ=0.000000D+00 E= 3.629985D+00
MO Center= -4.0D-01, 6.7D-01, 8.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.135452 6 C s 184 -3.489086 7 C s
126 -3.361423 5 C s 156 -3.371748 6 C px
185 -3.323082 7 C px 114 -3.015435 4 C dyy
331 -3.018508 13 H s 85 2.883062 3 C dyy
341 2.639598 14 H s 97 2.302661 4 C s
Vector 274 Occ=0.000000D+00 E= 3.641508D+00
MO Center= -3.5D-01, 1.3D+00, 6.0D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.747568 6 C s 184 -6.538010 7 C s
126 -6.392080 5 C s 97 6.101622 4 C s
99 -4.743239 4 C py 39 4.572882 2 C s
68 -4.402353 3 C s 40 4.319650 2 C px
127 4.237770 5 C px 70 4.002572 3 C py
Vector 275 Occ=0.000000D+00 E= 3.684851D+00
MO Center= -6.8D-01, 5.9D-01, 1.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.398687 5 C s 157 -5.290091 6 C py
127 -4.581909 5 C px 97 -3.821143 4 C s
155 -3.377128 6 C s 54 -2.976099 2 C dxy
300 2.911282 11 O s 217 -2.786337 8 N s
141 2.344730 5 C dxy 213 -2.257871 8 N s
Vector 276 Occ=0.000000D+00 E= 3.697193D+00
MO Center= -1.2D+00, 1.4D+00, 1.9D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.148628 6 C s 126 -1.651653 5 C s
127 1.551175 5 C px 97 1.158969 4 C s
54 1.095188 2 C dxy 300 -1.066295 11 O s
184 -0.927664 7 C s 326 0.921291 12 H pz
161 0.857316 6 C py 160 -0.841301 6 C px
Vector 277 Occ=0.000000D+00 E= 3.742556D+00
MO Center= 4.4D-01, 1.2D+00, -7.7D-04, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.867161 6 C s 184 -1.562738 7 C s
39 1.527626 2 C s 126 -1.383484 5 C s
68 -1.331242 3 C s 144 1.334703 5 C dyz
57 -1.269267 2 C dyz 97 1.198852 4 C s
173 0.985263 6 C dyz 171 0.954830 6 C dxz
Vector 278 Occ=0.000000D+00 E= 3.751058D+00
MO Center= 1.7D-01, -1.9D-01, -2.9D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -3.202477 3 C s 102 -2.997335 4 C px
54 2.944210 2 C dxy 132 2.349148 5 C py
130 2.212396 5 C s 69 2.197621 3 C px
41 1.980211 2 C py 111 -1.876428 4 C dxx
43 -1.866765 2 C s 141 1.759933 5 C dxy
Vector 279 Occ=0.000000D+00 E= 3.827251D+00
MO Center= -2.2D-01, 4.4D-01, 2.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 17.550356 6 C s 126 -17.303086 5 C s
39 16.921009 2 C s 184 -16.529281 7 C s
97 14.553182 4 C s 68 -14.303968 3 C s
40 6.265205 2 C px 127 5.797747 5 C px
70 5.601322 3 C py 99 -5.608166 4 C py
Vector 280 Occ=0.000000D+00 E= 3.840019D+00
MO Center= -3.5D-01, 2.6D+00, 7.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -1.690720 5 C s 155 1.684223 6 C s
39 1.570545 2 C s 184 -1.400321 7 C s
68 -1.362706 3 C s 97 1.184089 4 C s
275 -0.849301 10 O s 346 0.816854 14 H pz
336 0.778261 13 H pz 349 -0.680631 14 H pz
Vector 281 Occ=0.000000D+00 E= 3.855370D+00
MO Center= 5.3D-02, 4.0D-01, 3.9D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -10.831035 6 C s 126 10.775786 5 C s
39 -9.444582 2 C s 68 8.739862 3 C s
184 8.544121 7 C s 97 -8.204254 4 C s
127 -5.626990 5 C px 157 -4.913447 6 C py
72 4.799554 3 C s 112 -4.805324 4 C dxy
Vector 282 Occ=0.000000D+00 E= 3.886604D+00
MO Center= -7.5D-01, 2.0D+00, 1.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.038332 2 C s 101 -1.014250 4 C s
336 0.797924 13 H pz 86 0.759307 3 C dyz
339 -0.745673 13 H pz 346 -0.655746 14 H pz
349 0.624009 14 H pz 73 0.591390 3 C px
80 -0.581122 3 C dyz 112 -0.551827 4 C dxy
Vector 283 Occ=0.000000D+00 E= 3.899805D+00
MO Center= -2.0D-01, 3.5D-01, 5.4D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.738045 5 C s 101 -3.114668 4 C s
83 -2.821166 3 C dxy 155 -2.753220 6 C s
39 -2.603519 2 C s 112 -2.538167 4 C dxy
72 -2.486006 3 C s 43 2.405698 2 C s
199 2.124339 7 C dxy 300 1.933456 11 O s
Vector 284 Occ=0.000000D+00 E= 3.907999D+00
MO Center= -1.2D-01, 6.1D-01, 6.5D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.521906 4 C s 43 -2.945498 2 C s
83 2.400058 3 C dxy 72 2.160560 3 C s
199 -1.816260 7 C dxy 112 1.788106 4 C dxy
45 -1.667226 2 C py 126 -1.650195 5 C s
97 -1.479403 4 C s 300 -1.475412 11 O s
Vector 285 Occ=0.000000D+00 E= 3.914643D+00
MO Center= -1.8D+00, 1.2D+00, 2.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.455749 3 C s 101 5.881457 4 C s
130 -5.155118 5 C s 132 -3.704987 5 C py
43 -3.623587 2 C s 159 -3.468581 6 C s
184 3.480928 7 C s 10 -2.546861 1 O s
39 -2.463776 2 C s 188 -2.433009 7 C s
Vector 286 Occ=0.000000D+00 E= 3.961780D+00
MO Center= -9.6D-01, 9.1D-01, 1.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.103898 3 C s 184 5.201469 7 C s
39 -4.922899 2 C s 97 -4.522367 4 C s
155 -4.431237 6 C s 64 -4.257990 3 C s
331 3.610496 13 H s 82 -2.838993 3 C dxx
70 -2.797668 3 C py 85 -2.803159 3 C dyy
Vector 287 Occ=0.000000D+00 E= 3.975877D+00
MO Center= -4.4D-01, 9.2D-01, 7.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.311145 7 C s 97 -4.484385 4 C s
341 -3.468246 14 H s 180 -3.325412 7 C s
351 3.053168 15 H s 155 -2.864298 6 C s
93 2.820461 4 C s 112 2.776866 4 C dxy
114 2.637825 4 C dyy 201 -2.615261 7 C dyy
Vector 288 Occ=0.000000D+00 E= 4.013214D+00
MO Center= -3.1D-01, 8.7D-01, 6.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.982451 5 C s 155 -6.683891 6 C s
83 3.426847 3 C dxy 97 -3.404834 4 C s
72 3.367463 3 C s 331 2.866736 13 H s
68 2.848980 3 C s 157 -2.614056 6 C py
127 -2.267141 5 C px 53 2.229029 2 C dxx
Vector 289 Occ=0.000000D+00 E= 4.037070D+00
MO Center= -2.3D-01, 6.7D-01, 4.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.198890 4 C s 68 -5.957965 3 C s
126 -4.789852 5 C s 43 4.756066 2 C s
351 4.024626 15 H s 341 3.849581 14 H s
101 -3.668276 4 C s 114 -3.537331 4 C dyy
112 -3.427514 4 C dxy 199 -3.427824 7 C dxy
Vector 290 Occ=0.000000D+00 E= 4.072316D+00
MO Center= -1.2D+00, 6.4D-01, 1.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.589465 2 C s 101 -4.585823 4 C s
73 3.343720 3 C px 155 3.247262 6 C s
39 -2.559800 2 C s 45 2.197629 2 C py
102 2.033065 4 C px 130 -1.672387 5 C s
170 -1.653448 6 C dxy 184 1.607568 7 C s
Vector 291 Occ=0.000000D+00 E= 4.118952D+00
MO Center= -2.8D-01, 1.2D+00, 6.2D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -8.558732 3 C s 39 8.161132 2 C s
184 -3.636240 7 C s 35 -3.033324 2 C s
72 2.930316 3 C s 40 2.774672 2 C px
83 2.254688 3 C dxy 97 2.181479 4 C s
56 -2.092446 2 C dyy 70 2.040941 3 C py
Vector 292 Occ=0.000000D+00 E= 4.144179D+00
MO Center= 6.2D-01, 8.6D-01, -4.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.413866 3 C s 130 -4.573198 5 C s
102 4.249596 4 C px 43 3.600848 2 C s
68 3.589220 3 C s 73 3.118313 3 C px
132 -2.801565 5 C py 70 -2.645655 3 C py
40 -2.436249 2 C px 41 -2.341295 2 C py
Vector 293 Occ=0.000000D+00 E= 4.149222D+00
MO Center= 3.2D-01, 1.0D+00, -1.1D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -7.804018 4 C s 68 7.689440 3 C s
101 -5.945467 4 C s 43 5.528462 2 C s
39 -5.125355 2 C s 184 4.562818 7 C s
64 -4.371036 3 C s 126 3.805036 5 C s
93 3.739602 4 C s 180 -3.540241 7 C s
Vector 294 Occ=0.000000D+00 E= 4.190379D+00
MO Center= -2.6D-01, 5.4D-01, 6.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.642600 4 C s 43 6.214113 2 C s
101 -5.931421 4 C s 112 5.051958 4 C dxy
126 -4.530801 5 C s 155 -3.966888 6 C s
341 -3.822059 14 H s 184 3.739686 7 C s
73 3.703565 3 C px 83 3.597580 3 C dxy
Vector 295 Occ=0.000000D+00 E= 4.209531D+00
MO Center= -9.4D-01, 2.0D+00, 1.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -6.228131 6 C s 98 6.103697 4 C px
69 5.496635 3 C px 97 -5.184143 4 C s
128 -4.663533 5 C py 68 4.361397 3 C s
10 -3.368323 1 O s 126 3.045337 5 C s
101 2.875358 4 C s 93 2.664623 4 C s
Vector 296 Occ=0.000000D+00 E= 4.227531D+00
MO Center= -6.6D-01, 1.3D+00, 9.8D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.753305 7 C s 41 5.216251 2 C py
69 4.250470 3 C px 98 3.871489 4 C px
300 3.029724 11 O s 39 -2.838490 2 C s
127 -2.764606 5 C px 186 2.509798 7 C py
155 -2.431104 6 C s 157 -2.149654 6 C py
Vector 297 Occ=0.000000D+00 E= 4.297694D+00
MO Center= -2.2D-02, -1.7D-01, 9.9D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.477623 2 C dyy 127 3.428625 5 C px
97 2.911284 4 C s 156 -2.773266 6 C px
199 2.581938 7 C dxy 126 -2.252091 5 C s
35 2.105279 2 C s 155 2.089437 6 C s
39 -2.065294 2 C s 198 -2.055855 7 C dxx
Vector 298 Occ=0.000000D+00 E= 4.385196D+00
MO Center= -5.2D-01, -6.3D-01, 7.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 7.906835 6 C px 185 7.634277 7 C px
128 6.863600 5 C py 41 -6.528063 2 C py
72 5.186987 3 C s 130 -4.225768 5 C s
69 -4.065777 3 C px 155 -3.933424 6 C s
98 -3.776068 4 C px 43 3.615735 2 C s
Vector 299 Occ=0.000000D+00 E= 4.487092D+00
MO Center= -1.8D-01, 5.8D-01, 2.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 -6.778437 5 C dyy 170 6.712721 6 C dxy
56 6.547676 2 C dyy 199 5.916105 7 C dxy
126 5.825074 5 C s 93 5.710792 4 C s
64 -5.669443 3 C s 169 5.585912 6 C dxx
39 -5.361165 2 C s 111 5.349882 4 C dxx
Vector 300 Occ=0.000000D+00 E= 4.544151D+00
MO Center= -4.0D-01, 4.4D-01, 6.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.207704 7 C s 331 4.443507 13 H s
199 4.399378 7 C dxy 351 -4.366565 15 H s
39 -3.515957 2 C s 126 3.463089 5 C s
170 3.073258 6 C dxy 97 -3.026056 4 C s
83 2.788703 3 C dxy 85 -2.781332 3 C dyy
Vector 301 Occ=0.000000D+00 E= 4.623457D+00
MO Center= 4.7D-01, -3.9D-01, -7.1D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.252093 4 C dxy 97 3.148351 4 C s
213 2.864456 8 N s 341 -2.331032 14 H s
169 -2.122189 6 C dxx 180 2.108170 7 C s
143 2.029455 5 C dyy 184 -1.993648 7 C s
198 1.864737 7 C dxx 172 -1.665819 6 C dyy
Vector 302 Occ=0.000000D+00 E= 4.695092D+00
MO Center= -6.2D-02, 4.0D-01, 2.7D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.265648 4 C s 184 -3.387664 7 C s
68 -3.285241 3 C s 127 3.254202 5 C px
341 -3.157807 14 H s 112 2.858178 4 C dxy
331 2.766984 13 H s 155 2.702264 6 C s
40 2.601557 2 C px 114 2.607118 4 C dyy
Vector 303 Occ=0.000000D+00 E= 4.758741D+00
MO Center= 2.6D-01, -5.5D-01, -4.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.161284 5 C s 184 4.029978 7 C s
213 -4.025542 8 N s 157 -3.075471 6 C py
97 -2.721880 4 C s 39 -2.436286 2 C s
68 2.160726 3 C s 127 -1.994269 5 C px
186 2.000041 7 C py 43 1.794284 2 C s
Vector 304 Occ=0.000000D+00 E= 4.792170D+00
MO Center= 9.0D-01, -1.7D+00, -1.5D-01, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.395339 7 C s 156 3.321363 6 C px
126 -2.563247 5 C s 128 2.074090 5 C py
185 1.954068 7 C px 39 -1.938648 2 C s
225 1.565951 8 N dyz 231 -1.509981 8 N dyz
40 -1.407369 2 C px 157 1.324594 6 C py
Vector 305 Occ=0.000000D+00 E= 4.822534D+00
MO Center= 7.6D-02, -6.9D-03, -1.4D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 3.016140 7 C dxy 43 2.923797 2 C s
170 2.734456 6 C dxy 102 2.546459 4 C px
72 2.324378 3 C s 351 -1.957012 15 H s
132 -1.756762 5 C py 101 -1.738603 4 C s
39 1.724550 2 C s 41 -1.697135 2 C py
Vector 306 Occ=0.000000D+00 E= 4.880321D+00
MO Center= 3.7D-01, -3.8D-01, -5.8D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.280317 3 C s 126 1.145106 5 C s
130 -0.970079 5 C s 155 -0.937169 6 C s
102 0.910798 4 C px 299 0.899368 11 O pz
133 -0.818217 5 C pz 9 0.802345 1 O pz
68 0.795747 3 C s 295 -0.721409 11 O pz
Vector 307 Occ=0.000000D+00 E= 4.911789D+00
MO Center= -1.9D+00, 2.5D-01, 2.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.354723 1 O pz 275 1.313103 10 O s
72 -1.241193 3 C s 246 -1.221669 9 O s
5 -1.075524 1 O pz 218 1.058725 8 N px
46 -1.010593 2 C pz 13 -0.984342 1 O pz
132 0.856978 5 C py 102 -0.827678 4 C px
Vector 308 Occ=0.000000D+00 E= 4.925379D+00
MO Center= 9.2D-01, -1.8D+00, 1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.522038 2 C s 275 -1.429772 10 O s
132 -1.415633 5 C py 102 1.399842 4 C px
101 -1.316149 4 C s 161 1.285070 6 C py
218 -1.270327 8 N px 126 1.252703 5 C s
217 1.218590 8 N s 72 1.186256 3 C s
Vector 309 Occ=0.000000D+00 E= 4.928348D+00
MO Center= 1.3D+00, -1.7D+00, -2.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.673216 3 C s 217 3.358569 8 N s
130 -3.186155 5 C s 246 -2.515279 9 O s
160 -2.409797 6 C px 159 -2.029199 6 C s
161 1.996622 6 C py 132 -1.933822 5 C py
184 1.717100 7 C s 73 1.675597 3 C px
Vector 310 Occ=0.000000D+00 E= 4.949670D+00
MO Center= 1.5D+00, -1.2D+00, -4.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.764953 3 C s 101 3.176935 4 C s
130 -3.061464 5 C s 132 -2.322876 5 C py
159 -2.288401 6 C s 275 -2.058841 10 O s
43 -1.965019 2 C s 217 1.944546 8 N s
45 -1.743292 2 C py 188 -1.680924 7 C s
Vector 311 Occ=0.000000D+00 E= 4.982294D+00
MO Center= -9.6D-01, -1.7D-01, 1.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.169445 2 C s 101 -1.812762 4 C s
54 1.788778 2 C dxy 64 -1.529163 3 C s
190 -1.465539 7 C py 182 1.413207 7 C py
73 1.370364 3 C px 85 -1.338995 3 C dyy
37 1.301001 2 C py 102 1.282200 4 C px
Vector 312 Occ=0.000000D+00 E= 5.011655D+00
MO Center= 7.5D-01, -9.5D-01, -1.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -3.464147 8 N s 170 3.393500 6 C dxy
213 2.363658 8 N s 157 2.100916 6 C py
199 2.107429 7 C dxy 83 -2.042956 3 C dxy
246 1.943455 9 O s 72 1.919579 3 C s
43 1.849519 2 C s 351 -1.732047 15 H s
Vector 313 Occ=0.000000D+00 E= 5.021289D+00
MO Center= -1.8D-01, 1.2D+00, 4.6D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.651703 3 C dxy 112 2.602383 4 C dxy
72 2.476965 3 C s 184 -2.106738 7 C s
130 -1.995750 5 C s 102 1.926125 4 C px
341 -1.815767 14 H s 331 1.779221 13 H s
132 -1.751329 5 C py 85 -1.704295 3 C dyy
Vector 314 Occ=0.000000D+00 E= 5.146834D+00
MO Center= 6.2D-02, 5.1D-01, -1.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 3.477374 6 C dxy 213 -3.292864 8 N s
141 -3.158746 5 C dxy 124 3.085100 5 C py
184 2.754664 7 C s 126 2.668613 5 C s
155 -2.640079 6 C s 199 2.547370 7 C dxy
156 2.299737 6 C px 128 2.181115 5 C py
Vector 315 Occ=0.000000D+00 E= 5.172281D+00
MO Center= 2.0D-01, -8.2D-01, -3.6D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.696913 8 N s 126 -4.204902 5 C s
184 -3.532710 7 C s 217 -3.467768 8 N s
169 -3.360275 6 C dxx 155 3.261068 6 C s
151 -3.016190 6 C s 157 2.826694 6 C py
97 2.598127 4 C s 170 -2.548464 6 C dxy
Vector 316 Occ=0.000000D+00 E= 5.345002D+00
MO Center= 1.1D+00, -1.8D+00, -2.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.666430 5 C s 157 -3.499110 6 C py
213 -3.390642 8 N s 228 3.204877 8 N dxy
155 -2.842144 6 C s 184 2.762936 7 C s
215 -2.706020 8 N py 156 1.961988 6 C px
151 1.922362 6 C s 172 1.772069 6 C dyy
Vector 317 Occ=0.000000D+00 E= 5.375695D+00
MO Center= 7.8D-01, -1.8D+00, -6.5D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -2.740791 7 C s 170 2.558548 6 C dxy
169 -2.281740 6 C dxx 101 -1.840127 4 C s
180 1.845801 7 C s 230 1.849192 8 N dyy
127 1.823461 5 C px 227 -1.720128 8 N dxx
43 1.704851 2 C s 155 1.605010 6 C s
Vector 318 Occ=0.000000D+00 E= 5.589115D+00
MO Center= -2.0D+00, 8.5D-01, 2.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.478417 7 C s 40 -2.125531 2 C px
53 -1.930267 2 C dxx 83 -1.542567 3 C dxy
199 1.532534 7 C dxy 8 1.500411 1 O py
39 -1.253100 2 C s 331 -1.256967 13 H s
68 1.146043 3 C s 127 1.123244 5 C px
Vector 319 Occ=0.000000D+00 E= 5.662607D+00
MO Center= 1.1D+00, 8.4D-01, -1.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.890272 6 C s 184 -5.869004 7 C s
126 -4.311777 5 C s 157 3.821364 6 C py
127 3.717281 5 C px 97 3.502927 4 C s
39 3.153033 2 C s 186 -3.083058 7 C py
68 -2.960947 3 C s 170 -2.684429 6 C dxy
Vector 320 Occ=0.000000D+00 E= 6.012456D+00
MO Center= -8.4D-01, 7.4D-01, 1.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.287986 3 C s 101 3.630011 4 C s
130 -2.893102 5 C s 43 -2.634937 2 C s
155 -2.271576 6 C s 132 -2.080115 5 C py
45 -1.927029 2 C py 127 -1.933742 5 C px
97 -1.875310 4 C s 213 -1.808781 8 N s
Vector 321 Occ=0.000000D+00 E= 6.078069D+00
MO Center= -1.1D-01, 5.2D-01, 1.5D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.129760 3 C s 97 -3.018042 4 C s
112 -3.031657 4 C dxy 83 -2.980699 3 C dxy
199 2.591156 7 C dxy 56 2.426906 2 C dyy
184 2.432183 7 C s 143 -2.288287 5 C dyy
170 2.264292 6 C dxy 155 -1.917750 6 C s
Vector 322 Occ=0.000000D+00 E= 6.096971D+00
MO Center= 1.1D+00, -1.6D+00, -1.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.891629 4 C s 184 -2.698824 7 C s
170 -2.572919 6 C dxy 155 2.484900 6 C s
126 -2.398671 5 C s 143 2.393923 5 C dyy
68 -2.192225 3 C s 39 2.095030 2 C s
213 -1.975446 8 N s 112 1.847576 4 C dxy
Vector 323 Occ=0.000000D+00 E= 6.268265D+00
MO Center= 1.1D+00, -2.1D+00, -2.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 1.743803 8 N px 212 -1.530882 8 N pz
246 -1.322467 9 O s 258 1.320342 9 O dxz
275 1.297094 10 O s 239 1.283761 9 O px
269 1.019355 10 O py 228 -0.983543 8 N dxy
231 0.978702 8 N dyz 289 -0.966000 10 O dyz
Vector 324 Occ=0.000000D+00 E= 6.625747D+00
MO Center= 1.0D+00, -2.3D+00, -6.2D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.315275 7 C s 157 -1.249261 6 C py
126 1.206292 5 C s 39 -1.189546 2 C s
213 -1.152558 8 N s 254 -0.802418 9 O dyz
186 0.796079 7 C py 127 -0.744856 5 C px
217 -0.747414 8 N s 251 -0.739116 9 O dxy
Vector 325 Occ=0.000000D+00 E= 6.664162D+00
MO Center= 1.3D+00, -2.1D+00, -3.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.578982 3 C s 130 -1.310586 5 C s
254 -1.186275 9 O dyz 156 1.146025 6 C px
126 -0.972638 5 C s 184 0.925569 7 C s
102 0.881516 4 C px 132 -0.875067 5 C py
251 -0.872714 9 O dxy 73 0.788911 3 C px
Vector 326 Occ=0.000000D+00 E= 6.703887D+00
MO Center= 1.3D+00, -2.1D+00, -3.3D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.769345 8 N s 213 1.230406 8 N s
157 1.170218 6 C py 72 -1.127524 3 C s
156 -0.993115 6 C px 184 -0.799306 7 C s
155 -0.779847 6 C s 161 0.747780 6 C py
253 -0.737210 9 O dyy 281 0.736811 10 O dxz
Vector 327 Occ=0.000000D+00 E= 6.712961D+00
MO Center= 1.0D+00, -2.2D+00, -9.2D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.220255 7 C s 39 -1.668276 2 C s
72 -1.154859 3 C s 214 -1.078218 8 N px
280 1.044575 10 O dxy 242 0.997158 9 O s
186 0.946560 7 C py 216 0.924016 8 N pz
126 -0.916280 5 C s 271 -0.902704 10 O s
Vector 328 Occ=0.000000D+00 E= 6.735414D+00
MO Center= -1.2D+00, 6.7D-01, 1.9D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.579299 1 O dyz 312 1.130317 11 O dyz
28 -0.957210 1 O dyz 318 -0.685812 11 O dyz
72 0.429323 3 C s 57 0.350658 2 C dyz
102 0.336981 4 C px 130 -0.332973 5 C s
217 0.329800 8 N s 132 -0.301372 5 C py
Vector 329 Occ=0.000000D+00 E= 6.756078D+00
MO Center= 4.2D-01, 7.1D-01, -4.1D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
312 1.564753 11 O dyz 22 -1.160258 1 O dyz
318 -0.974052 11 O dyz 72 0.757235 3 C s
28 0.720009 1 O dyz 130 -0.562088 5 C s
144 0.492082 5 C dyz 132 -0.465790 5 C py
102 0.448511 4 C px 57 -0.395086 2 C dyz
Vector 330 Occ=0.000000D+00 E= 6.800110D+00
MO Center= -2.0D+00, 7.2D-01, 2.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.706323 1 O dxz 26 -1.128094 1 O dxz
310 -0.907716 11 O dxz 55 -0.625227 2 C dxz
316 0.598925 11 O dxz 142 0.331488 5 C dxz
184 0.301058 7 C s 13 -0.270892 1 O pz
155 -0.242256 6 C s 18 0.223195 1 O dxx
Vector 331 Occ=0.000000D+00 E= 6.817992D+00
MO Center= 1.2D+00, -1.8D+00, -1.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.911478 2 C s 170 -0.862553 6 C dxy
283 -0.845074 10 O dyz 280 -0.781687 10 O dxy
184 -0.742390 7 C s 213 0.713629 8 N s
310 0.702118 11 O dxz 289 0.635592 10 O dyz
250 -0.593607 9 O dxx 199 -0.584232 7 C dxy
Vector 332 Occ=0.000000D+00 E= 6.822460D+00
MO Center= 1.1D+00, 2.6D-01, -1.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 1.566688 11 O dxz 316 -1.068454 11 O dxz
20 0.853490 1 O dxz 142 -0.739448 5 C dxz
26 -0.584540 1 O dxz 170 0.530656 6 C dxy
55 -0.384955 2 C dxz 199 0.372249 7 C dxy
173 -0.365706 6 C dyz 155 0.359427 6 C s
Vector 333 Occ=0.000000D+00 E= 6.861863D+00
MO Center= 1.1D+00, -2.2D+00, -1.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.280517 5 C s 156 -2.193328 6 C px
184 -1.877741 7 C s 128 -1.455695 5 C py
157 -1.455029 6 C py 72 1.117981 3 C s
185 -1.093841 7 C px 101 0.946455 4 C s
214 0.887546 8 N px 280 0.744903 10 O dxy
Vector 334 Occ=0.000000D+00 E= 6.907918D+00
MO Center= 1.2D+00, -2.2D+00, -2.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.880547 7 C s 156 1.509898 6 C px
251 -0.937012 9 O dxy 126 -0.922381 5 C s
128 0.877416 5 C py 281 -0.867903 10 O dxz
185 0.833078 7 C px 101 -0.720333 4 C s
254 0.722182 9 O dyz 157 0.663470 6 C py
Vector 335 Occ=0.000000D+00 E= 7.047017D+00
MO Center= 1.2D+00, -2.2D+00, -2.0D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.373289 8 N s 157 1.862658 6 C py
215 1.779201 8 N py 184 -1.144082 7 C s
251 -1.095690 9 O dxy 126 -1.072898 5 C s
257 1.023785 9 O dxy 186 -0.952655 7 C py
156 -0.941816 6 C px 39 0.897928 2 C s
Vector 336 Occ=0.000000D+00 E= 7.104908D+00
MO Center= -1.5D+00, 7.0D-01, 2.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.053562 1 O s 101 -2.650990 4 C s
72 -2.517574 3 C s 300 2.117589 11 O s
54 1.891729 2 C dxy 43 1.820579 2 C s
12 1.656875 1 O py 184 -1.646384 7 C s
130 1.482962 5 C s 141 -1.355306 5 C dxy
Vector 337 Occ=0.000000D+00 E= 7.159746D+00
MO Center= 6.8D-01, 6.8D-01, -8.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.264040 11 O s 155 -3.460190 6 C s
72 -2.933254 3 C s 184 2.793179 7 C s
10 -2.432756 1 O s 141 -2.181363 5 C dxy
302 1.962266 11 O py 130 1.940260 5 C s
132 1.940554 5 C py 98 1.801137 4 C px
Vector 338 Occ=0.000000D+00 E= 7.238258D+00
MO Center= -1.2D+00, 3.2D-01, 9.4D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.640173 1 O s 72 -3.252264 3 C s
300 2.897379 11 O s 40 2.315874 2 C px
130 2.269806 5 C s 101 -2.216255 4 C s
35 -1.938227 2 C s 213 -1.929251 8 N s
242 1.890481 9 O s 53 -1.747309 2 C dxx
Vector 339 Occ=0.000000D+00 E= 7.241490D+00
MO Center= 1.0D+00, -2.0D+00, -4.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.970356 10 O s 242 -3.268371 9 O s
300 2.779113 11 O s 214 2.367745 8 N px
216 -1.930848 8 N pz 126 1.919993 5 C s
127 -1.694623 5 C px 273 1.491699 10 O py
155 -1.473945 6 C s 97 -1.452750 4 C s
Vector 340 Occ=0.000000D+00 E= 7.253427D+00
MO Center= 3.9D-01, 4.3D-01, -9.3D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.563553 11 O s 10 -4.122535 1 O s
68 3.841636 3 C s 97 -3.817965 4 C s
155 -3.822690 6 C s 184 3.697427 7 C s
39 -2.415306 2 C s 35 2.190803 2 C s
126 2.121448 5 C s 122 -2.097092 5 C s
Vector 341 Occ=0.000000D+00 E= 7.280160D+00
MO Center= 1.3D+00, -1.6D+00, -1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.165471 11 O s 127 -3.620689 5 C px
97 -3.337587 4 C s 126 3.187468 5 C s
157 -3.097209 6 C py 217 -3.064422 8 N s
184 3.014189 7 C s 271 -2.999529 10 O s
242 -2.684422 9 O s 215 -2.491679 8 N py
Vector 342 Occ=0.000000D+00 E= 7.357378D+00
MO Center= -1.7D+00, 7.0D-01, 2.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.143283 1 O px 40 1.908484 2 C px
127 -1.871209 5 C px 68 -1.843195 3 C s
53 -1.668064 2 C dxx 10 1.540797 1 O s
43 -1.471948 2 C s 97 -1.451870 4 C s
126 1.453009 5 C s 101 1.442556 4 C s
Vector 343 Occ=0.000000D+00 E= 7.374738D+00
MO Center= 9.2D-01, 5.9D-01, -1.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.277065 4 C s 68 -2.641519 3 C s
72 -2.548560 3 C s 127 2.286928 5 C px
43 -2.194680 2 C s 130 2.150727 5 C s
102 -2.090065 4 C px 301 2.088690 11 O px
184 -2.012056 7 C s 73 -1.796973 3 C px
Vector 344 Occ=0.000000D+00 E= 8.474668D+00
MO Center= -4.9D-01, 1.1D+00, 7.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.815360 3 C s 39 3.378158 2 C s
93 3.293558 4 C s 180 2.944677 7 C s
122 2.656285 5 C s 217 -2.467231 8 N s
35 2.436042 2 C s 126 2.397758 5 C s
97 2.377703 4 C s 155 2.340461 6 C s
Vector 345 Occ=0.000000D+00 E= 8.582063D+00
MO Center= -4.4D-01, 7.8D-01, 7.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.166908 2 C s 126 -4.026248 5 C s
93 -3.587869 4 C s 180 3.588945 7 C s
35 3.312164 2 C s 122 -3.155471 5 C s
52 -1.741248 2 C dzz 47 -1.729894 2 C dxx
140 1.719646 5 C dxx 50 -1.708830 2 C dyy
Vector 346 Occ=0.000000D+00 E= 8.588185D+00
MO Center= -2.9D-01, 5.7D-01, 4.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.106034 6 C s 155 3.803559 6 C s
64 -3.624083 3 C s 217 -2.888150 8 N s
180 2.710941 7 C s 68 -2.673035 3 C s
122 2.250925 5 C s 168 -2.005702 6 C dzz
163 -1.981981 6 C dxx 166 -1.984101 6 C dyy
Vector 347 Occ=0.000000D+00 E= 8.788393D+00
MO Center= -4.3D-01, 7.5D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.345782 5 C s 39 5.602487 2 C s
155 -4.504458 6 C s 68 -3.698780 3 C s
35 3.170873 2 C s 122 2.901755 5 C s
151 -2.311935 6 C s 53 -2.174603 2 C dxx
64 -2.181951 3 C s 97 -2.087951 4 C s
Vector 348 Occ=0.000000D+00 E= 8.806230D+00
MO Center= -4.1D-01, 8.5D-01, 7.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.718945 4 C s 184 5.405099 7 C s
68 -4.465071 3 C s 155 -3.970427 6 C s
180 3.155107 7 C s 93 3.103428 4 C s
43 2.692549 2 C s 64 -2.469521 3 C s
101 -2.367659 4 C s 151 -2.304322 6 C s
Vector 349 Occ=0.000000D+00 E= 8.929623D+00
MO Center= -4.6D-01, 6.9D-01, 7.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.721531 7 C s 39 7.551395 2 C s
155 7.519806 6 C s 126 -7.330916 5 C s
97 7.228165 4 C s 68 -7.062972 3 C s
180 -2.203565 7 C s 151 1.960858 6 C s
93 1.883544 4 C s 64 -1.842617 3 C s
Vector 350 Occ=0.000000D+00 E= 1.258488D+01
MO Center= 9.2D-01, -1.7D+00, -1.5D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 6.862392 8 N s 213 6.894340 8 N s
226 -3.235424 8 N dzz 221 -3.218872 8 N dxx
224 -3.228817 8 N dyy 227 -2.644878 8 N dxx
230 -2.616900 8 N dyy 232 -2.596079 8 N dzz
205 -1.849437 8 N s 217 -1.191116 8 N s
Vector 351 Occ=0.000000D+00 E= 1.759724D+01
MO Center= -1.7D+00, -9.8D-02, 2.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.268904 1 O s 10 5.585963 1 O s
267 -2.935556 10 O s 18 -2.735805 1 O dxx
21 -2.722576 1 O dyy 23 -2.733990 1 O dzz
217 -2.717173 8 N s 238 -2.654525 9 O s
271 -2.594421 10 O s 14 -2.470952 1 O s
Vector 352 Occ=0.000000D+00 E= 1.762601D+01
MO Center= -9.9D-02, -1.3D+00, -4.6D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.824043 8 N s 238 4.618400 9 O s
242 4.302759 9 O s 267 4.251437 10 O s
6 4.210752 1 O s 271 3.958714 10 O s
10 3.776596 1 O s 246 -3.467989 9 O s
72 3.230366 3 C s 275 -3.173291 10 O s
Vector 353 Occ=0.000000D+00 E= 1.765485D+01
MO Center= 2.2D+00, 5.9D-01, -2.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 7.270312 11 O s 300 7.126635 11 O s
126 3.886687 5 C s 155 -3.285778 6 C s
308 -3.218586 11 O dxx 313 -3.211469 11 O dzz
311 -3.192727 11 O dyy 97 -3.027124 4 C s
217 2.925640 8 N s 317 -2.764156 11 O dyy
Vector 354 Occ=0.000000D+00 E= 1.782371D+01
MO Center= 1.2D+00, -2.2D+00, -2.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.503533 9 O s 275 -6.503752 10 O s
242 -5.741878 9 O s 271 5.761600 10 O s
238 -5.239642 9 O s 267 5.236903 10 O s
218 -3.354692 8 N px 220 2.897256 8 N pz
250 2.349283 9 O dxx 253 2.342724 9 O dyy
Vector 355 Occ=0.000000D+00 E= 3.454466D+01
MO Center= -4.4D-01, 1.1D+00, 7.5D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.513803 4 C s 39 4.108763 2 C s
64 3.446313 3 C s 155 3.434507 6 C s
93 3.292410 4 C s 180 2.912100 7 C s
101 -2.848499 4 C s 43 2.693602 2 C s
217 -2.633695 8 N s 89 -2.503303 4 C s
Vector 356 Occ=0.000000D+00 E= 3.548595D+01
MO Center= -8.8D-01, 1.2D+00, 1.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.817574 3 C s 184 -5.596809 7 C s
97 -4.863075 4 C s 64 4.051375 3 C s
155 3.483911 6 C s 60 -3.363010 3 C s
43 -2.965806 2 C s 85 -2.810288 3 C dyy
180 -2.800327 7 C s 176 2.492575 7 C s
Vector 357 Occ=0.000000D+00 E= 3.563926D+01
MO Center= -7.1D-01, 1.2D+00, 1.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.950817 2 C s 97 -4.256977 4 C s
126 4.019811 5 C s 35 3.583671 2 C s
93 -3.328123 4 C s 31 -3.126631 2 C s
68 -2.999331 3 C s 53 -2.611310 2 C dxx
89 2.562443 4 C s 184 -2.338100 7 C s
Vector 358 Occ=0.000000D+00 E= 3.571188D+01
MO Center= 1.1D-01, 4.1D-01, -7.1D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.594381 5 C s 155 -5.349507 6 C s
180 -4.115616 7 C s 122 3.518750 5 C s
118 -3.063933 5 C s 93 2.785547 4 C s
176 2.608635 7 C s 143 -2.481661 5 C dyy
140 -2.447517 5 C dxx 145 -2.099332 5 C dzz
Vector 359 Occ=0.000000D+00 E= 3.587726D+01
MO Center= -2.7D-01, 2.3D-01, 3.7D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -5.070282 6 C s 39 4.624531 2 C s
151 -4.486320 6 C s 35 3.413816 2 C s
147 3.285825 6 C s 122 -3.026214 5 C s
217 2.757393 8 N s 172 2.601233 6 C dyy
31 -2.503305 2 C s 169 2.113329 6 C dxx
Vector 360 Occ=0.000000D+00 E= 3.630312D+01
MO Center= -3.1D-01, 5.2D-01, 5.1D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.811751 6 C s 126 4.538942 5 C s
184 4.529921 7 C s 39 -3.706278 2 C s
97 -3.389569 4 C s 180 3.300958 7 C s
151 -3.211320 6 C s 122 2.899452 5 C s
68 2.823370 3 C s 93 -2.777355 4 C s
Vector 361 Occ=0.000000D+00 E= 5.060988D+01
MO Center= 9.2D-01, -1.7D+00, -1.5D-01, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.846220 8 N s 209 5.558951 8 N s
205 -4.501866 8 N s 230 -2.740392 8 N dyy
227 -2.717194 8 N dxx 204 2.647925 8 N s
226 -2.653841 8 N dzz 232 -2.655862 8 N dzz
221 -2.629860 8 N dxx 224 -2.631707 8 N dyy
Vector 362 Occ=0.000000D+00 E= 6.694306D+01
MO Center= 6.7D-01, -2.0D+00, -1.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.989544 8 N s 271 4.749941 10 O s
242 4.601310 9 O s 275 -3.917483 10 O s
246 -3.860269 9 O s 267 3.560138 10 O s
238 3.423770 9 O s 72 2.962568 3 C s
263 -2.968263 10 O s 234 -2.855896 9 O s
Vector 363 Occ=0.000000D+00 E= 6.711252D+01
MO Center= -2.3D+00, 4.2D-01, 2.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.244264 1 O s 6 4.768889 1 O s
2 -3.952799 1 O s 217 3.540245 8 N s
14 -3.026365 1 O s 43 2.785225 2 C s
39 2.610980 2 C s 1 2.456012 1 O s
24 -2.358762 1 O dxx 27 -2.314706 1 O dyy
Vector 364 Occ=0.000000D+00 E= 6.735514D+01
MO Center= 2.0D+00, 7.4D-01, -2.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.434113 11 O s 296 4.996618 11 O s
126 4.523716 5 C s 292 -4.227898 11 O s
155 -3.915461 6 C s 97 -3.799745 4 C s
127 -3.188970 5 C px 68 3.115935 3 C s
184 2.996457 7 C s 304 -2.840983 11 O s
Vector 365 Occ=0.000000D+00 E= 6.770553D+01
MO Center= 1.1D+00, -2.2D+00, -1.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -7.425829 10 O s 246 7.277786 9 O s
271 6.035224 10 O s 242 -5.938240 9 O s
218 -3.826863 8 N px 267 3.667864 10 O s
238 -3.606759 9 O s 220 3.309458 8 N pz
263 -3.145741 10 O s 234 3.094071 9 O s
center of mass
--------------
x = 0.04085315 y = -0.10128912 z = -0.00829956
moments of inertia (a.u.)
------------------
1382.174122152437 456.749342118649 261.998915412924
456.749342118649 1618.051651612174 -54.070023017093
261.998915412924 -54.070023017093 2842.781446215450
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 -0.706535 -0.391652 -0.391652 0.076769
1 0 1 0 2.631109 1.588608 1.588608 -0.546107
1 0 0 1 0.169184 0.090794 0.090794 -0.012405
2 2 0 0 -44.002984 -429.597328 -429.597328 815.191673
2 1 1 0 2.332846 116.790072 116.790072 -231.247298
2 1 0 1 0.979372 68.855133 68.855133 -136.730894
2 0 2 0 -43.833538 -369.980206 -369.980206 696.126874
2 0 1 1 0.524366 -13.773829 -13.773829 28.072025
2 0 0 2 -48.691702 -44.404755 -44.404755 40.117808
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 369
number of shells: 151
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 18.0 434
C 0.70 49 15.0 434
N 0.65 49 16.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 764
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.997567 1.371588 0.819393 -0.000555 -0.000070 0.000043
2 C -3.426421 1.481048 0.484280 0.000604 -0.000186 -0.000099
3 C -2.083955 3.758062 0.317785 0.000186 -0.000086 0.000030
4 C 0.523186 3.737702 -0.027202 -0.000057 -0.000233 0.000048
5 C 1.878249 1.472425 -0.250199 -0.000474 0.000237 0.000257
6 C 0.491493 -0.796842 -0.077799 -0.000257 -0.000588 -0.000042
7 C -2.116023 -0.793092 0.313726 -0.000272 0.000495 -0.000161
8 N 1.732175 -3.279775 -0.286093 -0.000180 0.000452 0.000059
9 O 3.634475 -3.433261 -1.626631 -0.000075 -0.000044 -0.000096
10 O 0.750401 -5.061220 0.873294 0.000139 0.000031 0.000076
11 O 4.436418 1.436949 -0.546885 0.000532 -0.000145 -0.000141
12 H -6.657010 3.080999 0.907559 0.000179 0.000114 -0.000032
13 H -3.076613 5.561416 0.461386 0.000003 -0.000092 -0.000035
14 H 1.548476 5.525881 -0.130475 -0.000034 -0.000077 0.000008
15 H -3.093613 -2.592857 0.485537 0.000444 0.000049 0.000047
16 H 5.041306 3.168617 -0.450670 -0.000181 0.000142 0.000039
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 68.00 |
----------------------------------------
| WALL | 0.04 | 68.07 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 5 -586.75597656 -7.4D-06 0.00045 0.00014 0.00923 0.03403 2373.9
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.37332 0.00037
2 Stretch 1 12 0.97068 0.00004
3 Stretch 2 3 1.40154 -0.00019
4 Stretch 2 7 1.39184 -0.00031
5 Stretch 3 4 1.39171 -0.00030
6 Stretch 3 13 1.09196 -0.00008
7 Stretch 4 5 1.40181 -0.00039
8 Stretch 4 14 1.09214 -0.00008
9 Stretch 5 6 1.41027 -0.00005
10 Stretch 5 11 1.36293 0.00036
11 Stretch 6 7 1.39531 -0.00031
12 Stretch 6 8 1.47294 -0.00045
13 Stretch 7 15 1.08763 -0.00025
14 Stretch 8 9 1.23417 -0.00001
15 Stretch 8 10 1.23895 -0.00004
16 Stretch 11 16 0.97199 0.00007
17 Bend 1 2 3 123.13074 -0.00014
18 Bend 1 2 7 117.74257 0.00017
19 Bend 2 1 12 108.84881 -0.00021
20 Bend 2 3 4 120.26941 0.00005
21 Bend 2 3 13 120.20730 -0.00004
22 Bend 2 7 6 120.23495 0.00002
23 Bend 2 7 15 120.97939 0.00018
24 Bend 3 2 7 119.12632 -0.00003
25 Bend 3 4 5 121.65190 0.00003
26 Bend 3 4 14 119.49411 -0.00001
27 Bend 4 3 13 119.52319 -0.00001
28 Bend 4 5 6 117.16285 -0.00003
29 Bend 4 5 11 121.97519 -0.00009
30 Bend 5 4 14 118.85395 -0.00002
31 Bend 5 6 7 121.53225 -0.00004
32 Bend 5 6 8 121.51915 -0.00006
33 Bend 5 11 16 107.94317 -0.00021
34 Bend 6 5 11 120.83464 0.00011
35 Bend 6 7 15 118.78552 -0.00020
36 Bend 6 8 9 117.72849 -0.00001
37 Bend 6 8 10 117.04989 0.00003
38 Bend 7 6 8 116.94740 0.00010
39 Bend 9 8 10 125.21071 -0.00003
40 Torsion 1 2 3 4 -179.88294 0.00001
41 Torsion 1 2 3 13 0.22857 -0.00000
42 Torsion 1 2 7 6 178.71092 -0.00002
43 Torsion 1 2 7 15 -1.42574 -0.00003
44 Torsion 2 3 4 5 0.82380 0.00001
45 Torsion 2 3 4 14 -179.25232 -0.00000
46 Torsion 2 7 6 5 1.54709 0.00001
47 Torsion 2 7 6 8 -178.84411 0.00001
48 Torsion 3 2 1 12 0.14462 0.00000
49 Torsion 3 2 7 6 -1.50284 -0.00002
50 Torsion 3 2 7 15 178.36050 -0.00003
51 Torsion 3 4 5 6 -0.79234 -0.00001
52 Torsion 3 4 5 11 -178.90504 -0.00002
53 Torsion 4 3 2 7 0.34297 0.00001
54 Torsion 4 5 6 7 -0.38869 0.00000
55 Torsion 4 5 6 8 -179.97961 0.00000
56 Torsion 4 5 11 16 3.75877 0.00001
57 Torsion 5 4 3 13 -179.28695 0.00002
58 Torsion 5 6 7 15 -178.31922 0.00003
59 Torsion 5 6 8 9 -30.70063 -0.00007
60 Torsion 5 6 8 10 150.43782 -0.00008
61 Torsion 6 5 4 14 179.28330 0.00000
62 Torsion 6 5 11 16 -174.28563 -0.00000
63 Torsion 7 2 1 12 179.92163 0.00000
64 Torsion 7 2 3 13 -179.54552 -0.00000
65 Torsion 7 6 5 11 177.74681 0.00001
66 Torsion 7 6 8 9 149.69051 -0.00007
67 Torsion 7 6 8 10 -29.17104 -0.00008
68 Torsion 8 6 5 11 -1.84411 0.00001
69 Torsion 8 6 7 15 1.28958 0.00002
70 Torsion 11 5 4 14 1.17061 -0.00001
71 Torsion 13 3 4 14 0.63693 0.00000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 369
number of shells: 151
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 18.0 434
C 0.70 49 15.0 434
N 0.65 49 16.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 764
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.74575E-07
Largest S eigenvalue : 8.43428E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
6.75D-07 1.82D-06 6.16D-06 8.43D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Time after variat. SCF: 2377.6
Time prior to 1st pass: 2377.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250574
Stack Space remaining (MW): 62.26 62256852
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -586.7559424670 -1.18D+03 9.92D-05 2.67D-04 2406.1
d= 0,ls=0.0,diis 2 -586.7559806282 -3.82D-05 1.94D-05 6.20D-06 2434.3
d= 0,ls=0.0,diis 3 -586.7559792981 1.33D-06 1.28D-05 1.90D-05 2463.1
d= 0,ls=0.0,diis 4 -586.7559797384 -4.40D-07 7.23D-06 1.47D-05 2491.5
Total DFT energy = -586.755979738422
One electron energy = -1984.910865398678
Coulomb energy = 876.241805648125
Exchange-Corr. energy = -74.951960138340
Nuclear repulsion energy = 596.865040150470
Numeric. integr. density = 79.999993630643
Total iterative time = 113.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.881131D+01
MO Center= 2.3D+00, 7.6D-01, -2.9D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.553295 11 O s 292 0.461801 11 O s
300 0.047646 11 O s 126 0.029525 5 C s
155 -0.026334 6 C s
Vector 2 Occ=2.000000D+00 E=-1.880707D+01
MO Center= -3.2D+00, 7.3D-01, 4.3D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.553288 1 O s 2 0.461857 1 O s
10 0.043398 1 O s
Vector 3 Occ=2.000000D+00 E=-1.878224D+01
MO Center= 1.9D+00, -1.8D+00, -8.6D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.553239 9 O s 234 0.461887 9 O s
246 -0.054738 9 O s 242 0.048180 9 O s
217 0.036967 8 N s
Vector 4 Occ=2.000000D+00 E=-1.878143D+01
MO Center= 3.9D-01, -2.7D+00, 4.6D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.553243 10 O s 263 0.461884 10 O s
275 -0.054395 10 O s 271 0.048039 10 O s
217 0.036671 8 N s 72 0.029732 3 C s
Vector 5 Occ=2.000000D+00 E=-1.420951D+01
MO Center= 9.2D-01, -1.7D+00, -1.5D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.559855 8 N s 205 0.455965 8 N s
213 0.054037 8 N s 209 0.027269 8 N s
Vector 6 Occ=2.000000D+00 E=-9.984564D+00
MO Center= 9.9D-01, 7.8D-01, -1.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565883 5 C s 118 0.450589 5 C s
126 0.057322 5 C s 122 0.040845 5 C s
Vector 7 Occ=2.000000D+00 E=-9.974026D+00
MO Center= -1.8D+00, 7.8D-01, 2.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565873 2 C s 31 0.450625 2 C s
39 0.071058 2 C s 35 0.037223 2 C s
53 -0.025355 2 C dxx
Vector 8 Occ=2.000000D+00 E=-9.959715D+00
MO Center= 2.6D-01, -4.2D-01, -4.1D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565843 6 C s 147 0.450449 6 C s
155 0.061521 6 C s 151 0.037913 6 C s
217 -0.029361 8 N s 172 -0.025811 6 C dyy
Vector 9 Occ=2.000000D+00 E=-9.926185D+00
MO Center= -1.1D+00, 2.0D+00, 1.6D-01, r^2= 7.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.558994 3 C s 60 0.445296 3 C s
88 0.087223 4 C s 89 0.069581 4 C s
68 0.043761 3 C s 64 0.043104 3 C s
155 0.028013 6 C s
Vector 10 Occ=2.000000D+00 E=-9.924884D+00
MO Center= 2.4D-01, 2.0D+00, -9.8D-03, r^2= 7.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.559006 4 C s 89 0.445284 4 C s
59 -0.087316 3 C s 60 -0.069452 3 C s
97 0.047045 4 C s 93 0.040684 4 C s
184 0.030962 7 C s
Vector 11 Occ=2.000000D+00 E=-9.918142D+00
MO Center= -1.1D+00, -4.2D-01, 1.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565769 7 C s 176 0.450543 7 C s
180 0.046269 7 C s 101 -0.038629 4 C s
43 0.036072 2 C s 97 0.035550 4 C s
184 0.031480 7 C s
Vector 12 Occ=2.000000D+00 E=-1.128256D+00
MO Center= 1.0D+00, -2.0D+00, -1.8D-01, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.397922 8 N s 238 0.265974 9 O s
267 0.259354 10 O s 242 0.147490 9 O s
271 0.144595 10 O s 213 0.143162 8 N s
205 -0.139189 8 N s 204 -0.093464 8 N s
234 -0.090640 9 O s 217 0.089701 8 N s
Vector 13 Occ=2.000000D+00 E=-1.004643D+00
MO Center= 2.1D+00, 8.7D-01, -2.4D-01, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.498852 11 O s 300 0.336078 11 O s
292 -0.168467 11 O s 126 0.159291 5 C s
122 0.144993 5 C s 155 -0.116391 6 C s
291 -0.110469 11 O s 127 -0.092891 5 C px
97 -0.088209 4 C s 360 0.085877 16 H s
Vector 14 Occ=2.000000D+00 E=-9.970918D-01
MO Center= -2.9D+00, 8.7D-01, 4.0D-01, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.504650 1 O s 10 0.331407 1 O s
2 -0.169954 1 O s 35 0.144977 2 C s
39 0.117631 2 C s 1 -0.111482 1 O s
320 0.087441 12 H s 184 -0.079944 7 C s
36 -0.072641 2 C px 68 -0.068096 3 C s
Vector 15 Occ=2.000000D+00 E=-9.652383D-01
MO Center= 1.1D+00, -2.0D+00, -1.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.355512 9 O s 267 -0.356462 10 O s
271 -0.235047 10 O s 242 0.232402 9 O s
210 0.148737 8 N px 212 -0.126517 8 N pz
234 -0.119512 9 O s 263 0.119986 10 O s
206 0.104099 8 N px 208 -0.088368 8 N pz
Vector 16 Occ=2.000000D+00 E=-8.153975D-01
MO Center= -2.2D-01, 4.4D-01, 3.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.264865 6 C s 180 0.206950 7 C s
93 0.178531 4 C s 122 0.177985 5 C s
64 0.175946 3 C s 35 0.157992 2 C s
296 -0.105396 11 O s 147 -0.095495 6 C s
6 -0.090399 1 O s 184 0.080602 7 C s
Vector 17 Occ=2.000000D+00 E=-7.433118D-01
MO Center= -3.8D-02, 3.2D-01, 8.2D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.258452 6 C s 64 0.245893 3 C s
93 0.223198 4 C s 211 -0.132617 8 N py
209 -0.129230 8 N s 267 0.123195 10 O s
35 0.120756 2 C s 238 0.116293 9 O s
217 0.114191 8 N s 271 0.097945 10 O s
Vector 18 Occ=2.000000D+00 E=-7.017464D-01
MO Center= -5.8D-01, 6.5D-01, 9.0D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.265382 2 C s 180 0.256182 7 C s
122 -0.240992 5 C s 93 -0.205157 4 C s
296 0.113879 11 O s 6 -0.110133 1 O s
184 0.101349 7 C s 176 -0.094704 7 C s
31 -0.091227 2 C s 43 -0.084267 2 C s
Vector 19 Occ=2.000000D+00 E=-6.473380D-01
MO Center= 8.5D-03, 2.2D-01, 2.8D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.263684 3 C s 122 -0.217200 5 C s
209 0.215393 8 N s 180 -0.155231 7 C s
267 -0.145250 10 O s 238 -0.141376 9 O s
153 -0.132986 6 C py 213 0.129982 8 N s
271 -0.127782 10 O s 211 0.126869 8 N py
Vector 20 Occ=2.000000D+00 E=-5.987975D-01
MO Center= 2.8D-01, 8.3D-01, -1.5D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.221100 4 C s 180 0.181403 7 C s
35 -0.174541 2 C s 122 -0.148159 5 C s
97 0.129651 4 C s 297 0.123791 11 O px
298 0.121933 11 O py 124 0.119841 5 C py
152 -0.107063 6 C px 361 0.099946 16 H s
Vector 21 Occ=2.000000D+00 E=-5.739376D-01
MO Center= -1.2D+00, 4.7D-01, 1.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.176665 8 N s 7 0.174480 1 O px
8 -0.137502 1 O py 151 -0.137769 6 C s
35 0.132688 2 C s 11 0.122473 1 O px
321 -0.122396 12 H s 3 0.119558 1 O px
93 0.119748 4 C s 64 -0.118727 3 C s
Vector 22 Occ=2.000000D+00 E=-5.272841D-01
MO Center= 5.7D-01, 5.4D-01, -6.9D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.219453 3 C s 130 -0.164841 5 C s
297 -0.161032 11 O px 102 0.156695 4 C px
123 0.150949 5 C px 184 0.136313 7 C s
298 -0.136286 11 O py 132 -0.119696 5 C py
180 0.120271 7 C s 209 -0.117096 8 N s
Vector 23 Occ=2.000000D+00 E=-5.083257D-01
MO Center= 1.6D-01, -6.0D-01, 4.5D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -0.201398 10 O s 267 -0.194441 10 O s
209 0.192036 8 N s 242 -0.167655 9 O s
238 -0.166293 9 O s 151 -0.153237 6 C s
297 -0.142317 11 O px 7 -0.138916 1 O px
101 -0.133069 4 C s 43 0.120772 2 C s
Vector 24 Occ=2.000000D+00 E=-4.881199D-01
MO Center= 3.3D-01, -3.5D-01, -8.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.201527 4 C s 72 0.175674 3 C s
210 0.172959 8 N px 212 0.161530 8 N pz
43 -0.146254 2 C s 241 0.127731 9 O pz
124 -0.119392 5 C py 65 0.115981 3 C px
94 -0.112275 4 C px 206 0.112305 8 N px
Vector 25 Occ=2.000000D+00 E=-4.746641D-01
MO Center= 4.2D-01, -6.6D-01, -8.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.205906 8 N pz 72 0.188395 3 C s
211 0.151557 8 N py 239 0.142304 9 O px
208 0.134522 8 N pz 130 -0.133574 5 C s
270 0.132852 10 O pz 216 0.124854 8 N pz
242 0.119587 9 O s 238 0.117928 9 O s
Vector 26 Occ=2.000000D+00 E=-4.638154D-01
MO Center= -2.1D-01, -6.7D-01, 1.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 0.199124 10 O s 267 0.177937 10 O s
212 -0.152810 8 N pz 211 0.134935 8 N py
269 -0.130784 10 O py 36 0.112052 2 C px
7 -0.109784 1 O px 331 -0.107756 13 H s
268 -0.106037 10 O px 242 -0.103258 9 O s
Vector 27 Occ=2.000000D+00 E=-4.525744D-01
MO Center= 5.4D-01, -8.3D-01, -1.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -0.208392 9 O s 210 0.202084 8 N px
238 -0.172973 9 O s 271 0.166033 10 O s
241 0.139320 9 O pz 269 -0.138780 10 O py
239 -0.135016 9 O px 267 0.134831 10 O s
206 0.131894 8 N px 65 -0.114590 3 C px
Vector 28 Occ=2.000000D+00 E=-4.187342D-01
MO Center= -2.2D-01, 1.1D+00, 5.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.207778 4 C py 341 0.190208 14 H s
91 0.145349 4 C py 182 0.143093 7 C py
340 0.143599 14 H s 351 -0.136975 15 H s
122 -0.115414 5 C s 64 -0.114569 3 C s
151 0.111947 6 C s 35 0.109482 2 C s
Vector 29 Occ=2.000000D+00 E=-4.036045D-01
MO Center= -5.1D-01, 5.3D-01, 5.2D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.178500 7 C px 152 0.164901 6 C px
177 -0.127865 7 C px 37 -0.124867 2 C py
331 0.120481 13 H s 7 -0.115957 1 O px
66 0.114945 3 C py 148 0.115386 6 C px
65 -0.096417 3 C px 122 0.093609 5 C s
Vector 30 Occ=2.000000D+00 E=-3.995097D-01
MO Center= -1.5D-01, 6.9D-01, 2.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.173045 5 C pz 299 0.173230 11 O pz
38 0.154387 2 C pz 9 0.145805 1 O pz
303 0.145386 11 O pz 13 0.123486 1 O pz
295 0.117723 11 O pz 96 0.114860 4 C pz
121 0.109991 5 C pz 67 0.109382 3 C pz
Vector 31 Occ=2.000000D+00 E=-3.874700D-01
MO Center= -7.7D-01, 3.9D-01, 1.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.188862 1 O py 10 -0.170436 1 O s
351 0.153894 15 H s 297 0.144542 11 O px
12 0.139752 1 O py 298 -0.135359 11 O py
6 -0.134411 1 O s 4 0.131824 1 O py
186 -0.128163 7 C py 182 -0.126977 7 C py
Vector 32 Occ=2.000000D+00 E=-3.711957D-01
MO Center= -5.9D-01, 7.7D-01, 8.9D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.239575 1 O pz 299 -0.228028 11 O pz
13 0.206008 1 O pz 303 -0.194319 11 O pz
38 0.172299 2 C pz 5 0.163199 1 O pz
295 -0.155270 11 O pz 125 -0.149134 5 C pz
34 0.111115 2 C pz 121 -0.096655 5 C pz
Vector 33 Occ=2.000000D+00 E=-3.465214D-01
MO Center= 5.3D-01, 9.4D-01, -5.5D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 0.231575 11 O py 101 -0.187674 4 C s
300 -0.176318 11 O s 302 0.177158 11 O py
72 -0.165200 3 C s 294 0.161127 11 O py
297 -0.158052 11 O px 94 -0.153399 4 C px
65 0.145817 3 C px 8 0.144798 1 O py
Vector 34 Occ=2.000000D+00 E=-3.380775D-01
MO Center= -1.4D+00, 8.4D-01, 2.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.185317 1 O py 72 -0.176943 3 C s
37 -0.169183 2 C py 10 -0.159328 1 O s
41 -0.154697 2 C py 66 0.155448 3 C py
12 0.143826 1 O py 182 0.135674 7 C py
130 0.130525 5 C s 4 0.129726 1 O py
Vector 35 Occ=2.000000D+00 E=-2.985034D-01
MO Center= -3.6D-01, 6.5D-01, 5.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.243194 1 O pz 299 0.241821 11 O pz
13 0.215722 1 O pz 303 0.213357 11 O pz
5 0.165904 1 O pz 295 0.164837 11 O pz
154 -0.137214 6 C pz 183 -0.120380 7 C pz
96 -0.118054 4 C pz 67 -0.114933 3 C pz
Vector 36 Occ=2.000000D+00 E=-2.759299D-01
MO Center= 1.1D+00, -2.1D+00, -2.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.353849 3 C s 130 -0.281165 5 C s
241 0.252768 9 O pz 270 -0.252987 10 O pz
217 0.235192 8 N s 274 -0.222255 10 O pz
245 0.220738 9 O pz 159 -0.194803 6 C s
132 -0.187702 5 C py 239 0.187535 9 O px
Vector 37 Occ=2.000000D+00 E=-2.705401D-01
MO Center= -1.7D-01, 1.5D-01, 1.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.191245 3 C pz 96 0.187681 4 C pz
154 -0.184318 6 C pz 268 0.181457 10 O px
272 0.161570 10 O px 183 -0.152946 7 C pz
71 0.148177 3 C pz 100 0.146246 4 C pz
158 -0.144343 6 C pz 264 0.126073 10 O px
Vector 38 Occ=2.000000D+00 E=-2.593693D-01
MO Center= 1.0D+00, -1.8D+00, -1.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.273503 9 O py 244 0.245908 9 O py
269 0.236544 10 O py 273 0.203527 10 O py
217 -0.196980 8 N s 236 0.191210 9 O py
265 0.167525 10 O py 153 0.120383 6 C py
268 -0.117064 10 O px 272 -0.115245 10 O px
Vector 39 Occ=2.000000D+00 E=-2.381291D-01
MO Center= 9.2D-01, -1.7D+00, -1.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.296848 9 O py 244 0.272800 9 O py
268 0.210305 10 O px 236 0.204113 9 O py
272 0.183475 10 O px 270 -0.158088 10 O pz
264 0.146206 10 O px 273 -0.137637 10 O py
274 -0.134215 10 O pz 269 -0.129097 10 O py
Vector 40 Occ=2.000000D+00 E=-2.104642D-01
MO Center= -4.5D-01, 7.0D-01, 6.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.205674 1 O pz 299 -0.195818 11 O pz
13 0.193621 1 O pz 38 -0.184030 2 C pz
303 -0.184626 11 O pz 125 0.180782 5 C pz
42 -0.166063 2 C pz 129 0.163671 5 C pz
5 0.140657 1 O pz 183 -0.136557 7 C pz
Vector 41 Occ=0.000000D+00 E=-1.209936D-01
MO Center= 6.1D-01, -1.2D+00, -1.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.327541 3 C s 216 -0.247753 8 N pz
212 -0.232931 8 N pz 130 -0.217022 5 C s
245 0.198137 9 O pz 274 0.191087 10 O pz
241 0.187519 9 O pz 214 -0.179101 8 N px
270 0.178636 10 O pz 210 -0.165753 8 N px
Vector 42 Occ=0.000000D+00 E=-6.369969D-02
MO Center= -6.9D-02, 5.4D-01, 1.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.441520 4 C pz 162 -0.335114 6 C pz
100 0.328649 4 C pz 191 0.316029 7 C pz
75 -0.299671 3 C pz 187 0.279260 7 C pz
96 0.237730 4 C pz 220 0.229213 8 N pz
71 -0.210151 3 C pz 246 0.208199 9 O s
Vector 43 Occ=0.000000D+00 E=-4.125658D-02
MO Center= -2.4D-01, 1.4D+00, 2.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -0.663839 14 H s 43 0.653682 2 C s
333 -0.633091 13 H s 217 0.614197 8 N s
74 0.436362 3 C py 161 0.424244 6 C py
101 -0.406157 4 C s 103 0.398512 4 C py
130 0.398644 5 C s 45 0.388752 2 C py
Vector 44 Occ=0.000000D+00 E=-3.934750D-02
MO Center= -1.3D+00, 1.9D+00, 1.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.165784 2 C s 333 -1.033479 13 H s
343 -0.851995 14 H s 74 0.761638 3 C py
102 0.641397 4 C px 72 0.631926 3 C s
161 0.567814 6 C py 101 -0.538847 4 C s
323 -0.505501 12 H s 45 0.444571 2 C py
Vector 45 Occ=0.000000D+00 E=-3.464562D-02
MO Center= 1.2D-01, 2.3D+00, 9.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.694628 2 C s 101 -1.692798 4 C s
72 1.347169 3 C s 103 -1.176905 4 C py
343 1.108532 14 H s 130 -1.088559 5 C s
74 0.987648 3 C py 73 0.949052 3 C px
102 0.833239 4 C px 333 -0.705697 13 H s
Vector 46 Occ=0.000000D+00 E=-9.165976D-03
MO Center= -3.4D-01, 2.7D+00, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.500261 4 C s 72 2.448291 3 C s
333 -1.754007 13 H s 343 -1.672786 14 H s
217 -1.075374 8 N s 43 -1.012259 2 C s
73 -0.915465 3 C px 323 0.848493 12 H s
102 0.815887 4 C px 363 0.789123 16 H s
Vector 47 Occ=0.000000D+00 E= 8.576317D-03
MO Center= -1.2D+00, -1.1D+00, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 -3.612892 15 H s 43 3.324449 2 C s
102 3.124348 4 C px 190 -3.100812 7 C py
101 -2.910698 4 C s 161 2.802012 6 C py
217 2.487760 8 N s 132 -2.083684 5 C py
45 1.777797 2 C py 189 -1.732224 7 C px
Vector 48 Occ=0.000000D+00 E= 2.166077D-02
MO Center= -8.9D-01, 6.2D-01, 1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.910977 3 C s 130 -4.220294 5 C s
217 3.640108 8 N s 333 -3.589459 13 H s
102 3.192197 4 C px 74 2.786158 3 C py
353 2.531796 15 H s 159 -2.245850 6 C s
132 -2.231394 5 C py 161 1.837790 6 C py
Vector 49 Occ=0.000000D+00 E= 3.360021D-02
MO Center= -2.9D-01, 2.1D+00, -9.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.914926 14 H s 103 -4.617587 4 C py
333 -3.929190 13 H s 72 3.454027 3 C s
101 -3.164967 4 C s 74 3.055595 3 C py
43 2.700500 2 C s 130 -2.035775 5 C s
363 -1.687980 16 H s 73 1.574600 3 C px
Vector 50 Occ=0.000000D+00 E= 3.829905D-02
MO Center= -5.3D-01, 1.6D+00, 3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 1.264920 9 O s 72 1.076961 3 C s
162 -1.023651 6 C pz 220 0.907843 8 N pz
218 -0.889237 8 N px 275 -0.835175 10 O s
133 0.776722 5 C pz 343 0.728240 14 H s
43 0.713429 2 C s 75 0.692362 3 C pz
Vector 51 Occ=0.000000D+00 E= 5.541896D-02
MO Center= -2.0D-01, 8.9D-01, 2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.728674 3 C s 130 -3.324738 5 C s
159 -2.498487 6 C s 101 2.117880 4 C s
217 2.028756 8 N s 160 -2.011591 6 C px
132 -1.940065 5 C py 44 -1.739329 2 C px
188 -1.727948 7 C s 189 1.628020 7 C px
Vector 52 Occ=0.000000D+00 E= 5.818742D-02
MO Center= -2.8D-01, -2.7D-01, -2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.763842 3 C s 130 -6.186396 5 C s
159 -4.031034 6 C s 102 3.815051 4 C px
132 -3.721477 5 C py 44 -3.434334 2 C px
161 3.437624 6 C py 73 3.149379 3 C px
160 -3.033331 6 C px 333 2.865936 13 H s
Vector 53 Occ=0.000000D+00 E= 6.168606D-02
MO Center= -8.5D-01, 2.1D+00, 2.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.252812 2 C s 130 2.225171 5 C s
323 -2.037858 12 H s 343 -1.981845 14 H s
73 -1.969035 3 C px 188 1.943863 7 C s
159 1.933203 6 C s 102 1.883016 4 C px
45 1.856380 2 C py 333 -1.731289 13 H s
Vector 54 Occ=0.000000D+00 E= 6.918026D-02
MO Center= 6.5D-01, 1.1D+00, -5.3D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.865711 4 C s 43 -4.837825 2 C s
44 -3.943673 2 C px 74 -3.518704 3 C py
102 -3.407851 4 C px 363 3.262012 16 H s
73 -2.905348 3 C px 353 -2.898239 15 H s
190 -2.591603 7 C py 323 -2.519898 12 H s
Vector 55 Occ=0.000000D+00 E= 7.175287D-02
MO Center= -3.3D-01, 4.5D-01, 6.4D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.898185 3 C s 102 1.745984 4 C px
132 -1.681601 5 C py 130 -1.616641 5 C s
75 -1.187830 3 C pz 101 1.006206 4 C s
343 -0.916839 14 H s 161 0.886918 6 C py
159 -0.835978 6 C s 133 0.792617 5 C pz
Vector 56 Occ=0.000000D+00 E= 8.096423D-02
MO Center= -9.5D-01, 1.5D+00, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.248623 3 C s 102 9.221522 4 C px
130 -8.691975 5 C s 132 -6.347765 5 C py
73 6.260910 3 C px 43 5.875126 2 C s
343 -5.309867 14 H s 159 -3.789942 6 C s
323 2.197546 12 H s 161 2.061498 6 C py
Vector 57 Occ=0.000000D+00 E= 9.254427D-02
MO Center= -8.9D-01, 2.4D+00, 4.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 -6.010475 13 H s 101 5.601485 4 C s
161 4.562660 6 C py 73 -4.228934 3 C px
43 -3.639407 2 C s 217 3.634174 8 N s
74 3.425040 3 C py 103 2.859900 4 C py
130 2.646964 5 C s 45 -2.273539 2 C py
Vector 58 Occ=0.000000D+00 E= 9.452127D-02
MO Center= -2.3D-01, 6.5D-01, 4.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.069075 2 C s 102 9.759387 4 C px
101 -9.295487 4 C s 72 8.677992 3 C s
73 8.506077 3 C px 130 -7.843679 5 C s
132 -4.980605 5 C py 343 -4.356943 14 H s
74 3.233852 3 C py 45 3.058055 2 C py
Vector 59 Occ=0.000000D+00 E= 9.781728D-02
MO Center= -6.5D-01, 7.2D-01, -2.2D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -2.663403 2 C pz 43 2.502215 2 C s
217 -2.364876 8 N s 133 2.085751 5 C pz
101 -2.029615 4 C s 72 1.919818 3 C s
102 1.900641 4 C px 162 -1.763218 6 C pz
191 1.766792 7 C pz 74 1.643859 3 C py
Vector 60 Occ=0.000000D+00 E= 1.031990D-01
MO Center= 3.0D-01, 9.0D-01, -1.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.707479 4 C s 217 7.625102 8 N s
131 6.240687 5 C px 72 6.196969 3 C s
43 -5.918733 2 C s 74 -5.470121 3 C py
44 -5.143498 2 C px 159 -5.098062 6 C s
333 4.670928 13 H s 130 -4.354859 5 C s
Vector 61 Occ=0.000000D+00 E= 1.067761D-01
MO Center= -4.6D-01, 2.0D-02, 3.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.990523 3 C s 101 8.936727 4 C s
130 -7.310729 5 C s 132 -6.291150 5 C py
43 -5.250261 2 C s 45 -4.929231 2 C py
159 -4.698923 6 C s 74 -4.289623 3 C py
103 -4.092355 4 C py 333 3.985009 13 H s
Vector 62 Occ=0.000000D+00 E= 1.134215D-01
MO Center= -6.3D-02, 5.0D-01, -7.6D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.950900 3 C s 101 5.617136 4 C s
43 -4.718502 2 C s 45 -4.248382 2 C py
130 -4.070228 5 C s 133 -3.293863 5 C pz
132 -2.602625 5 C py 73 -2.423747 3 C px
103 -2.208546 4 C py 104 2.056086 4 C pz
Vector 63 Occ=0.000000D+00 E= 1.153033D-01
MO Center= -4.0D-01, 4.4D-01, 9.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.433804 2 C s 162 3.079859 6 C pz
101 -2.956872 4 C s 75 2.780865 3 C pz
73 2.621759 3 C px 104 -2.235342 4 C pz
102 2.219455 4 C px 46 -2.167558 2 C pz
130 -1.818908 5 C s 45 1.760718 2 C py
Vector 64 Occ=0.000000D+00 E= 1.207768D-01
MO Center= -9.3D-01, 8.3D-01, 1.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -19.073900 4 C s 43 17.531559 2 C s
72 -16.481135 3 C s 45 11.877795 2 C py
103 10.322528 4 C py 130 9.297107 5 C s
73 8.485183 3 C px 188 8.071613 7 C s
343 -7.400642 14 H s 159 6.782286 6 C s
Vector 65 Occ=0.000000D+00 E= 1.229396D-01
MO Center= -9.9D-01, 1.1D-01, 9.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.656473 2 C s 101 -21.699823 4 C s
73 11.476728 3 C px 45 9.374732 2 C py
74 8.509723 3 C py 190 -7.523502 7 C py
353 -7.499393 15 H s 217 6.880222 8 N s
103 -6.326018 4 C py 102 5.992964 4 C px
Vector 66 Occ=0.000000D+00 E= 1.308925D-01
MO Center= 7.5D-02, 7.3D-01, -4.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.704817 4 C s 72 17.516237 3 C s
130 -12.344590 5 C s 43 -11.610765 2 C s
132 -11.368574 5 C py 159 -8.481077 6 C s
74 -7.294013 3 C py 102 5.946176 4 C px
188 -5.789356 7 C s 45 -4.136910 2 C py
Vector 67 Occ=0.000000D+00 E= 1.429876D-01
MO Center= 2.0D-01, 1.8D-01, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.662813 3 C s 102 14.612943 4 C px
130 -11.858941 5 C s 132 -10.580053 5 C py
131 -8.422607 5 C px 343 -7.586368 14 H s
353 -5.238108 15 H s 189 -5.209324 7 C px
190 -5.012232 7 C py 73 4.306649 3 C px
Vector 68 Occ=0.000000D+00 E= 1.464731D-01
MO Center= 1.1D-01, 2.4D-01, 9.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.416787 3 C s 132 -10.007519 5 C py
130 -9.275661 5 C s 101 8.557064 4 C s
162 -7.723529 6 C pz 159 -6.291626 6 C s
275 -6.223688 10 O s 246 5.768690 9 O s
220 5.367527 8 N pz 188 -4.782397 7 C s
Vector 69 Occ=0.000000D+00 E= 1.586080D-01
MO Center= -2.1D-01, 1.6D-01, 2.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.347337 3 C s 130 -15.628794 5 C s
132 -12.635217 5 C py 102 11.961688 4 C px
159 -8.667514 6 C s 75 -5.530155 3 C pz
46 5.486169 2 C pz 133 -5.339020 5 C pz
73 5.226051 3 C px 191 -5.202741 7 C pz
Vector 70 Occ=0.000000D+00 E= 1.648621D-01
MO Center= -3.3D-01, 4.8D-01, -1.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 35.869448 3 C s 130 -25.106004 5 C s
102 19.198452 4 C px 132 -17.465120 5 C py
159 -13.247997 6 C s 217 10.191679 8 N s
103 -7.886488 4 C py 188 -7.149363 7 C s
101 6.677868 4 C s 161 6.529046 6 C py
Vector 71 Occ=0.000000D+00 E= 1.685573D-01
MO Center= -5.1D-01, 4.3D-01, -6.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.862122 3 C s 130 -25.201878 5 C s
102 18.394172 4 C px 132 -16.916971 5 C py
73 13.786317 3 C px 159 -13.443314 6 C s
44 -9.993742 2 C px 160 -9.252126 6 C px
103 -8.332016 4 C py 43 8.105940 2 C s
Vector 72 Occ=0.000000D+00 E= 1.728506D-01
MO Center= -2.7D-03, -1.4D-01, -9.8D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.588440 2 C s 72 19.554574 3 C s
73 17.790587 3 C px 101 -16.185965 4 C s
130 -15.735757 5 C s 217 -15.608674 8 N s
102 13.189495 4 C px 103 -8.841501 4 C py
161 -8.085681 6 C py 45 7.472662 2 C py
Vector 73 Occ=0.000000D+00 E= 1.793791D-01
MO Center= -7.6D-01, 7.4D-01, 5.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.199719 3 C s 130 -22.538900 5 C s
101 20.781341 4 C s 132 -16.294210 5 C py
159 -14.090493 6 C s 43 -11.990987 2 C s
188 -11.032995 7 C s 102 10.362866 4 C px
44 -10.274145 2 C px 45 -8.898595 2 C py
Vector 74 Occ=0.000000D+00 E= 1.856010D-01
MO Center= -1.9D-01, 4.4D-01, -4.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.441107 4 C s 43 -19.327672 2 C s
73 -16.648991 3 C px 217 -13.722463 8 N s
130 12.756770 5 C s 102 -10.448048 4 C px
72 -10.158908 3 C s 161 -10.037180 6 C py
132 7.983599 5 C py 159 6.944928 6 C s
Vector 75 Occ=0.000000D+00 E= 1.868411D-01
MO Center= 3.8D-02, 3.1D-01, 5.6D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 57.598992 4 C s 43 -48.083265 2 C s
45 -25.057464 2 C py 73 -22.278758 3 C px
72 20.867754 3 C s 74 -14.788184 3 C py
102 -13.459545 4 C px 131 11.264139 5 C px
159 -11.040185 6 C s 188 -10.977190 7 C s
Vector 76 Occ=0.000000D+00 E= 1.987664D-01
MO Center= 1.8D-01, -2.3D-02, -3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.443237 2 C s 101 -11.617990 4 C s
102 10.584818 4 C px 217 -10.561491 8 N s
73 9.470183 3 C px 72 8.174860 3 C s
130 -6.638680 5 C s 161 -5.991898 6 C py
74 5.495263 3 C py 275 3.704518 10 O s
Vector 77 Occ=0.000000D+00 E= 2.066465D-01
MO Center= -5.8D-02, -6.0D-01, 2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.031786 4 C s 43 -13.285282 2 C s
72 8.794096 3 C s 74 -7.699037 3 C py
45 -6.529414 2 C py 130 -6.057831 5 C s
159 -5.529079 6 C s 189 4.915077 7 C px
188 -4.815237 7 C s 44 -4.580544 2 C px
Vector 78 Occ=0.000000D+00 E= 2.093926D-01
MO Center= 4.8D-01, 3.3D-01, 2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.238094 3 C s 130 -14.105560 5 C s
217 -12.780738 8 N s 132 -10.618754 5 C py
101 10.304601 4 C s 103 -8.026313 4 C py
102 6.910922 4 C px 159 -6.729075 6 C s
45 -6.108788 2 C py 188 -5.846441 7 C s
Vector 79 Occ=0.000000D+00 E= 2.175819D-01
MO Center= 2.8D-02, 8.4D-01, 2.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 44.997976 3 C s 130 -33.045218 5 C s
102 27.001387 4 C px 43 19.616845 2 C s
132 -17.160246 5 C py 103 -15.713079 4 C py
73 15.633508 3 C px 159 -13.943561 6 C s
74 13.555155 3 C py 101 -11.043522 4 C s
Vector 80 Occ=0.000000D+00 E= 2.294415D-01
MO Center= -7.5D-01, 1.1D-01, 3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.734338 4 C s 43 -15.528230 2 C s
72 13.262365 3 C s 132 -10.869739 5 C py
73 -8.699329 3 C px 189 8.337350 7 C px
45 -6.528402 2 C py 44 -6.477044 2 C px
161 6.114195 6 C py 160 -5.805541 6 C px
Vector 81 Occ=0.000000D+00 E= 2.393003D-01
MO Center= -9.5D-01, 5.1D-01, -5.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 19.576987 4 C px 72 18.788390 3 C s
43 18.566204 2 C s 130 -16.417902 5 C s
73 15.803405 3 C px 132 -12.334517 5 C py
101 -11.199735 4 C s 343 -6.338164 14 H s
45 5.866600 2 C py 217 -5.238120 8 N s
Vector 82 Occ=0.000000D+00 E= 2.475882D-01
MO Center= -2.6D-01, -3.4D-01, -3.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 10.048561 6 C px 44 8.868018 2 C px
218 -8.837600 8 N px 246 7.652921 9 O s
189 -7.272652 7 C px 217 -5.815557 8 N s
103 5.744106 4 C py 275 -5.496235 10 O s
74 -5.343082 3 C py 161 -5.285039 6 C py
Vector 83 Occ=0.000000D+00 E= 2.483755D-01
MO Center= -7.6D-01, 1.7D-01, 2.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 39.605054 3 C s 43 39.121974 2 C s
102 30.496332 4 C px 101 -29.671684 4 C s
130 -29.610908 5 C s 73 28.750273 3 C px
132 -19.626287 5 C py 103 -15.800732 4 C py
74 14.097246 3 C py 190 -12.547683 7 C py
Vector 84 Occ=0.000000D+00 E= 2.543518D-01
MO Center= -2.4D-01, 8.2D-01, -4.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.367622 2 C s 101 -24.295399 4 C s
73 23.947501 3 C px 102 23.429296 4 C px
130 -20.020173 5 C s 72 19.695440 3 C s
45 9.883959 2 C py 132 -7.889797 5 C py
103 -6.146032 4 C py 74 5.987166 3 C py
Vector 85 Occ=0.000000D+00 E= 2.605845D-01
MO Center= -1.7D-01, 4.8D-01, -1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 56.017123 3 C s 130 -36.729069 5 C s
101 29.595971 4 C s 132 -29.717846 5 C py
102 21.767452 4 C px 159 -21.218212 6 C s
45 -14.548351 2 C py 188 -14.045693 7 C s
43 -12.290012 2 C s 160 -10.429383 6 C px
Vector 86 Occ=0.000000D+00 E= 2.708322D-01
MO Center= 1.0D+00, 4.9D-01, -3.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 6.280711 5 C pz 162 -5.107181 6 C pz
46 -3.964013 2 C pz 191 3.585698 7 C pz
104 -3.422162 4 C pz 101 3.255355 4 C s
44 3.202857 2 C px 72 3.194026 3 C s
132 -2.915554 5 C py 217 2.786668 8 N s
Vector 87 Occ=0.000000D+00 E= 2.752319D-01
MO Center= 1.0D+00, -7.7D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.127895 2 C s 101 -24.847667 4 C s
102 18.751481 4 C px 72 17.444473 3 C s
73 17.268152 3 C px 130 -17.077891 5 C s
217 11.502386 8 N s 74 9.709042 3 C py
103 -8.598699 4 C py 45 7.624328 2 C py
Vector 88 Occ=0.000000D+00 E= 2.860901D-01
MO Center= 2.7D-01, -6.2D-01, 4.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -13.653267 4 C s 43 12.934208 2 C s
74 10.897969 3 C py 217 -7.061420 8 N s
219 -6.723806 8 N py 102 6.184639 4 C px
162 -5.639578 6 C pz 246 5.526491 9 O s
159 5.186471 6 C s 333 -5.051077 13 H s
Vector 89 Occ=0.000000D+00 E= 2.916775D-01
MO Center= 2.0D-01, 6.3D-01, -6.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 12.610694 4 C py 343 -8.840261 14 H s
102 7.531979 4 C px 161 6.363534 6 C py
44 5.282699 2 C px 162 5.092964 6 C pz
43 5.063736 2 C s 132 -4.593898 5 C py
188 4.616539 7 C s 97 4.526384 4 C s
Vector 90 Occ=0.000000D+00 E= 2.971242D-01
MO Center= -3.6D-01, -2.6D-01, -1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.620147 3 C s 45 -12.627453 2 C py
101 12.159329 4 C s 43 -11.841025 2 C s
190 10.443108 7 C py 103 -9.992129 4 C py
130 -8.120057 5 C s 74 6.744390 3 C py
189 6.445146 7 C px 73 -6.224200 3 C px
Vector 91 Occ=0.000000D+00 E= 2.978834D-01
MO Center= -2.8D-01, 4.6D-01, 2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.096005 4 C s 72 22.835280 3 C s
43 -22.337177 2 C s 130 -15.705493 5 C s
45 -14.263694 2 C py 132 -13.610635 5 C py
159 -11.387712 6 C s 188 -10.564944 7 C s
44 -6.076736 2 C px 189 6.052151 7 C px
Vector 92 Occ=0.000000D+00 E= 3.068968D-01
MO Center= 4.8D-01, -5.9D-01, -3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.193417 2 C s 101 -19.259223 4 C s
73 16.089593 3 C px 102 15.233623 4 C px
72 14.117078 3 C s 130 -10.778785 5 C s
45 9.385146 2 C py 190 -9.021752 7 C py
132 -8.660784 5 C py 103 -7.353206 4 C py
Vector 93 Occ=0.000000D+00 E= 3.147638D-01
MO Center= 2.3D-01, -2.9D-01, -1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.043610 3 C s 101 23.808044 4 C s
130 -23.911806 5 C s 132 -17.853128 5 C py
159 -16.464700 6 C s 160 -14.506068 6 C px
43 -12.418715 2 C s 74 -11.993449 3 C py
189 11.501270 7 C px 44 -10.186037 2 C px
Vector 94 Occ=0.000000D+00 E= 3.202063D-01
MO Center= -7.2D-02, -2.6D-01, 3.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.081575 2 C s 101 -13.875488 4 C s
73 10.331535 3 C px 45 8.567969 2 C py
130 -6.939154 5 C s 102 6.610364 4 C px
14 -5.522101 1 O s 131 5.286215 5 C px
132 -4.966754 5 C py 103 4.442055 4 C py
Vector 95 Occ=0.000000D+00 E= 3.268953D-01
MO Center= 9.8D-01, -5.9D-01, -4.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.409634 3 C s 132 -19.252112 5 C py
130 -17.483637 5 C s 102 13.045506 4 C px
159 -10.956571 6 C s 161 10.178939 6 C py
73 8.443747 3 C px 190 -6.776612 7 C py
131 6.251108 5 C px 304 -5.891418 11 O s
Vector 96 Occ=0.000000D+00 E= 3.292784D-01
MO Center= -9.1D-01, -3.1D-01, 3.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.700643 1 O s 72 -6.373813 3 C s
43 -6.114253 2 C s 73 -6.054824 3 C px
304 4.879556 11 O s 219 -4.102692 8 N py
44 3.869997 2 C px 155 3.508048 6 C s
130 3.326641 5 C s 132 3.135637 5 C py
Vector 97 Occ=0.000000D+00 E= 3.472578D-01
MO Center= 5.9D-01, -2.0D-01, -6.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.204330 2 C s 101 -18.463476 4 C s
102 18.480821 4 C px 72 14.892547 3 C s
73 12.550612 3 C px 130 -12.456379 5 C s
131 -10.281959 5 C px 132 -10.088091 5 C py
189 -10.017963 7 C px 160 9.395338 6 C px
Vector 98 Occ=0.000000D+00 E= 3.484363D-01
MO Center= -2.8D-01, -7.8D-01, 4.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 39.066793 4 C s 72 38.601853 3 C s
43 -27.720633 2 C s 130 -23.914869 5 C s
45 -17.277330 2 C py 159 -17.223525 6 C s
132 -17.008134 5 C py 188 -12.491735 7 C s
103 -9.594748 4 C py 160 -9.590849 6 C px
Vector 99 Occ=0.000000D+00 E= 3.535202D-01
MO Center= -8.1D-02, -5.4D-01, 3.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 36.031226 3 C s 130 -24.603424 5 C s
132 -19.921364 5 C py 101 17.721957 4 C s
102 14.649673 4 C px 159 -13.520684 6 C s
189 11.901559 7 C px 160 -10.527874 6 C px
188 -8.300497 7 C s 44 -8.092350 2 C px
Vector 100 Occ=0.000000D+00 E= 3.620078D-01
MO Center= 9.2D-01, -8.9D-01, -3.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.277281 3 C s 130 -13.818645 5 C s
102 12.737564 4 C px 73 9.810306 3 C px
132 -9.596923 5 C py 43 9.322871 2 C s
217 -9.073292 8 N s 159 -5.409192 6 C s
246 4.970598 9 O s 189 4.609535 7 C px
Vector 101 Occ=0.000000D+00 E= 3.845659D-01
MO Center= 8.9D-01, -1.1D-01, -7.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.258892 2 C s 101 -19.366730 4 C s
217 -17.495044 8 N s 72 16.763465 3 C s
102 16.140586 4 C px 73 15.658734 3 C px
130 -15.292762 5 C s 275 10.659929 10 O s
304 10.575040 11 O s 131 -9.021735 5 C px
Vector 102 Occ=0.000000D+00 E= 3.869127D-01
MO Center= -9.0D-01, 6.4D-03, 1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.952173 3 C s 130 -23.126641 5 C s
217 20.248352 8 N s 73 19.040179 3 C px
43 18.167179 2 C s 102 16.594371 4 C px
160 -15.503997 6 C px 44 -15.066707 2 C px
132 -15.043478 5 C py 189 13.647039 7 C px
Vector 103 Occ=0.000000D+00 E= 4.105392D-01
MO Center= -2.0D-01, 1.2D+00, 1.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.443297 3 C s 101 17.483194 4 C s
217 15.354711 8 N s 43 -12.422914 2 C s
130 -11.327127 5 C s 132 -10.216734 5 C py
159 -7.981335 6 C s 275 -7.940720 10 O s
45 -7.452021 2 C py 188 -6.593616 7 C s
Vector 104 Occ=0.000000D+00 E= 4.282259D-01
MO Center= -4.2D-02, 2.8D-01, -3.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 27.659030 8 N s 161 13.596851 6 C py
246 -11.184626 9 O s 160 -10.887393 6 C px
159 -6.745502 6 C s 275 -6.753852 10 O s
184 -6.180643 7 C s 155 -5.987065 6 C s
130 -5.945222 5 C s 132 -5.881611 5 C py
Vector 105 Occ=0.000000D+00 E= 4.331374D-01
MO Center= -8.5D-01, 1.0D+00, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.948911 3 C s 43 -9.125219 2 C s
101 8.916921 4 C s 130 -8.639047 5 C s
45 -7.967662 2 C py 103 -7.604601 4 C py
68 -7.228593 3 C s 44 7.159593 2 C px
14 6.920004 1 O s 73 -6.909271 3 C px
Vector 106 Occ=0.000000D+00 E= 4.398066D-01
MO Center= -3.2D-01, 1.0D+00, 9.7D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 9.488139 8 N s 246 -6.657571 9 O s
160 -6.279128 6 C px 101 5.677132 4 C s
161 5.550770 6 C py 190 -4.719302 7 C py
218 4.740294 8 N px 72 4.053844 3 C s
184 -3.795573 7 C s 44 -3.700951 2 C px
Vector 107 Occ=0.000000D+00 E= 4.457547D-01
MO Center= -3.5D-01, 8.7D-01, 1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.389350 4 C s 304 8.430441 11 O s
72 7.394353 3 C s 74 -7.307508 3 C py
184 7.232448 7 C s 43 -7.196184 2 C s
246 7.133330 9 O s 130 -6.935542 5 C s
97 -6.738116 4 C s 188 -6.379785 7 C s
Vector 108 Occ=0.000000D+00 E= 4.630157D-01
MO Center= 3.9D-01, 4.4D-01, -2.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.476269 4 C s 72 15.239801 3 C s
43 -14.377735 2 C s 217 9.134080 8 N s
132 -9.013829 5 C py 45 -8.563219 2 C py
130 -7.846937 5 C s 159 -6.696034 6 C s
73 -5.751651 3 C px 161 5.094270 6 C py
Vector 109 Occ=0.000000D+00 E= 4.675177D-01
MO Center= 7.0D-01, -1.6D+00, -4.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 21.682598 9 O s 275 -21.547962 10 O s
218 -13.980900 8 N px 72 12.718500 3 C s
220 12.543775 8 N pz 132 -7.915568 5 C py
219 -7.277886 8 N py 102 5.601889 4 C px
184 -5.529067 7 C s 162 -5.366993 6 C pz
Vector 110 Occ=0.000000D+00 E= 4.702185D-01
MO Center= -4.8D-01, 1.4D+00, 7.2D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 5.183293 9 O s 218 -4.050189 8 N px
160 3.675236 6 C px 189 -3.506457 7 C px
275 -3.483132 10 O s 217 -3.172080 8 N s
162 -3.040640 6 C pz 44 2.970624 2 C px
220 2.900934 8 N pz 130 2.740475 5 C s
Vector 111 Occ=0.000000D+00 E= 4.879176D-01
MO Center= -1.2D+00, 8.1D-01, 1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.696881 3 C s 130 -22.830470 5 C s
102 17.122103 4 C px 132 -16.586462 5 C py
159 -11.088370 6 C s 73 10.939115 3 C px
44 -7.000556 2 C px 14 -6.752656 1 O s
101 6.583657 4 C s 188 -6.565389 7 C s
Vector 112 Occ=0.000000D+00 E= 4.976512D-01
MO Center= -2.3D-01, 3.2D-01, -1.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.265082 3 C s 101 14.077218 4 C s
130 -10.895122 5 C s 43 -9.702905 2 C s
132 -9.553558 5 C py 155 -8.926215 6 C s
159 -7.179060 6 C s 188 -5.924085 7 C s
45 -5.575155 2 C py 189 5.009958 7 C px
Vector 113 Occ=0.000000D+00 E= 5.038510D-01
MO Center= -2.8D-01, 9.3D-01, 1.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.747098 3 C s 101 9.070232 4 C s
217 8.675015 8 N s 130 -7.643591 5 C s
132 -7.572930 5 C py 43 -6.964401 2 C s
159 -6.552694 6 C s 155 -6.439051 6 C s
161 5.460181 6 C py 275 -5.215405 10 O s
Vector 114 Occ=0.000000D+00 E= 5.129018D-01
MO Center= -1.1D-01, 1.1D+00, -3.7D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.548689 2 C s 101 -17.514910 4 C s
73 9.963504 3 C px 102 9.757640 4 C px
39 8.207624 2 C s 74 8.036493 3 C py
45 7.733934 2 C py 126 -7.205346 5 C s
72 6.733091 3 C s 130 -5.744177 5 C s
Vector 115 Occ=0.000000D+00 E= 5.174179D-01
MO Center= 3.6D-01, 7.8D-01, 1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -26.098264 4 C s 43 25.854069 2 C s
73 13.325260 3 C px 102 11.134915 4 C px
45 10.766786 2 C py 74 9.654378 3 C py
155 6.642648 6 C s 126 -6.577063 5 C s
188 5.532283 7 C s 246 -4.962031 9 O s
Vector 116 Occ=0.000000D+00 E= 5.240317D-01
MO Center= -1.5D+00, 6.9D-01, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.156694 3 C s 130 -25.901884 5 C s
102 21.244048 4 C px 73 16.946983 3 C px
132 -17.009655 5 C py 43 15.876232 2 C s
159 -11.538787 6 C s 101 -9.908151 4 C s
103 -9.293046 4 C py 126 -7.706314 5 C s
Vector 117 Occ=0.000000D+00 E= 5.395646D-01
MO Center= -5.4D-01, 7.2D-01, 8.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.570524 3 C s 130 -24.619810 5 C s
102 17.013871 4 C px 73 15.320825 3 C px
132 -14.763942 5 C py 159 -12.219755 6 C s
43 11.890863 2 C s 103 -8.534994 4 C py
126 8.402298 5 C s 68 -7.260952 3 C s
Vector 118 Occ=0.000000D+00 E= 5.478837D-01
MO Center= -7.9D-01, 1.1D+00, 1.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 10.488497 4 C px 43 8.689967 2 C s
72 6.933006 3 C s 132 -6.963334 5 C py
161 6.106914 6 C py 101 -5.924352 4 C s
130 -5.741150 5 C s 39 -5.563847 2 C s
73 4.440769 3 C px 343 -4.260619 14 H s
Vector 119 Occ=0.000000D+00 E= 5.540538D-01
MO Center= -1.2D-01, 1.1D+00, -2.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 11.934194 4 C px 43 10.637325 2 C s
101 -7.890621 4 C s 217 7.753814 8 N s
132 -7.176816 5 C py 72 6.746803 3 C s
161 6.500114 6 C py 130 -5.908369 5 C s
39 -5.653371 2 C s 155 -5.195807 6 C s
Vector 120 Occ=0.000000D+00 E= 5.684321D-01
MO Center= -4.4D-01, 1.2D+00, 2.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.794506 8 N s 43 4.198695 2 C s
101 -4.028197 4 C s 155 -4.008505 6 C s
97 3.630509 4 C s 161 3.569434 6 C py
45 2.734036 2 C py 246 -2.615437 9 O s
104 -2.500965 4 C pz 102 2.434920 4 C px
Vector 121 Occ=0.000000D+00 E= 5.809917D-01
MO Center= -3.0D-01, 4.5D-01, 1.9D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.594305 8 N s 68 8.028558 3 C s
39 -7.093675 2 C s 246 -5.437188 9 O s
161 5.109336 6 C py 74 3.864310 3 C py
101 -3.615471 4 C s 160 -2.644600 6 C px
185 -2.572370 7 C px 213 -2.282907 8 N s
Vector 122 Occ=0.000000D+00 E= 5.910669D-01
MO Center= -8.1D-02, 1.3D+00, 3.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.923075 4 C s 43 -13.976518 2 C s
74 -10.675402 3 C py 103 9.611175 4 C py
97 7.694302 4 C s 73 -7.404900 3 C px
132 -7.332380 5 C py 68 -7.020433 3 C s
126 -6.973203 5 C s 342 -6.161532 14 H s
Vector 123 Occ=0.000000D+00 E= 5.940683D-01
MO Center= -5.2D-01, 7.8D-01, -5.3D-03, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.986137 2 C s 101 -12.466719 4 C s
73 10.957506 3 C px 45 7.972948 2 C py
190 -7.183888 7 C py 68 -6.748455 3 C s
184 5.784781 7 C s 102 4.278428 4 C px
189 -4.231306 7 C px 352 -4.014559 15 H s
Vector 124 Occ=0.000000D+00 E= 6.070339D-01
MO Center= -6.1D-01, 9.8D-01, 2.5D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.709509 2 C s 101 -22.467414 4 C s
73 13.480284 3 C px 97 12.251698 4 C s
45 12.096925 2 C py 102 9.904339 4 C px
184 8.687078 7 C s 189 -7.022797 7 C px
68 -6.569318 3 C s 39 -5.535795 2 C s
Vector 125 Occ=0.000000D+00 E= 6.175114D-01
MO Center= -4.6D-01, 1.1D+00, 4.7D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.448630 3 C s 102 14.484324 4 C px
43 13.267474 2 C s 130 -12.535225 5 C s
97 12.354305 4 C s 101 -9.991201 4 C s
74 9.130414 3 C py 132 -8.051215 5 C py
73 6.597685 3 C px 217 -6.361959 8 N s
Vector 126 Occ=0.000000D+00 E= 6.237368D-01
MO Center= -3.2D-01, 1.1D+00, -5.2D-03, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.227116 5 C s 39 12.788696 2 C s
217 10.189073 8 N s 155 -9.547009 6 C s
43 7.979578 2 C s 68 -6.974766 3 C s
72 6.694798 3 C s 101 -6.704528 4 C s
102 6.188367 4 C px 304 -5.394067 11 O s
Vector 127 Occ=0.000000D+00 E= 6.264952D-01
MO Center= -7.2D-01, 6.4D-01, 5.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.297345 5 C s 72 6.657314 3 C s
39 6.122216 2 C s 155 -5.103292 6 C s
68 -5.011177 3 C s 275 -4.987183 10 O s
217 4.226171 8 N s 130 -4.120204 5 C s
103 -4.092619 4 C py 218 -3.712391 8 N px
Vector 128 Occ=0.000000D+00 E= 6.428288D-01
MO Center= -3.0D-01, 6.8D-01, 9.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.848112 2 C s 101 -9.581745 4 C s
39 9.027664 2 C s 45 8.403077 2 C py
103 7.332016 4 C py 190 -6.860946 7 C py
102 6.338631 4 C px 126 6.133281 5 C s
161 6.091845 6 C py 72 -5.962515 3 C s
Vector 129 Occ=0.000000D+00 E= 6.433216D-01
MO Center= -6.9D-01, 2.8D-01, -1.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.306126 6 C s 68 -5.392032 3 C s
184 4.704971 7 C s 213 -4.245147 8 N s
128 4.080038 5 C py 97 -3.797920 4 C s
217 -3.643713 8 N s 39 -3.204724 2 C s
41 3.211278 2 C py 185 -3.113535 7 C px
Vector 130 Occ=0.000000D+00 E= 6.686309D-01
MO Center= -5.6D-01, 1.2D-01, 1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.973930 8 N s 155 -7.479909 6 C s
72 6.882434 3 C s 39 5.541026 2 C s
130 -4.765792 5 C s 132 -4.740029 5 C py
102 4.366505 4 C px 161 4.209035 6 C py
275 -4.142600 10 O s 185 3.212502 7 C px
Vector 131 Occ=0.000000D+00 E= 6.864406D-01
MO Center= 1.2D+00, 2.3D-01, -9.2D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.134920 8 N s 126 5.997794 5 C s
101 5.799671 4 C s 97 -5.373778 4 C s
217 -4.077011 8 N s 43 -4.036396 2 C s
184 -3.591767 7 C s 161 -3.124685 6 C py
74 -2.486760 3 C py 45 -2.317707 2 C py
Vector 132 Occ=0.000000D+00 E= 6.896300D-01
MO Center= 2.3D-01, 5.7D-01, 7.7D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.738844 5 C s 72 -12.890131 3 C s
43 -12.146944 2 C s 68 11.460572 3 C s
97 -11.384498 4 C s 101 9.657871 4 C s
130 9.016885 5 C s 102 -8.699526 4 C px
73 -7.899966 3 C px 132 7.629608 5 C py
Vector 133 Occ=0.000000D+00 E= 7.056101D-01
MO Center= -3.2D-01, 5.7D-01, 3.3D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -10.167215 7 C s 39 9.681439 2 C s
72 -8.816866 3 C s 155 8.515469 6 C s
101 -7.497352 4 C s 130 7.271652 5 C s
43 5.357834 2 C s 132 5.355204 5 C py
213 -5.114311 8 N s 97 4.740059 4 C s
Vector 134 Occ=0.000000D+00 E= 7.166228D-01
MO Center= -3.4D-01, -4.4D-01, -1.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.876486 6 C s 184 -10.448866 7 C s
39 8.581978 2 C s 213 7.078877 8 N s
101 6.484928 4 C s 217 -4.901511 8 N s
43 -4.559540 2 C s 73 -3.924834 3 C px
185 -3.782872 7 C px 68 -3.673570 3 C s
Vector 135 Occ=0.000000D+00 E= 7.330183D-01
MO Center= -5.9D-01, 5.9D-01, -7.9D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.155601 4 C s 43 -2.559373 2 C s
73 -1.704292 3 C px 39 1.619428 2 C s
45 -1.397967 2 C py 246 1.383708 9 O s
187 1.374611 7 C pz 275 -1.311261 10 O s
158 -1.269459 6 C pz 220 1.215137 8 N pz
Vector 136 Occ=0.000000D+00 E= 7.439686D-01
MO Center= -1.1D+00, 8.6D-01, 3.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.479582 4 C s 184 -7.390808 7 C s
43 -6.627585 2 C s 155 6.030468 6 C s
39 5.408209 2 C s 73 -3.443081 3 C px
45 -3.327741 2 C py 102 -2.851656 4 C px
185 -2.829975 7 C px 74 -2.774161 3 C py
Vector 137 Occ=0.000000D+00 E= 7.640725D-01
MO Center= -3.4D-02, 1.9D-01, 5.2D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.268733 7 C s 39 -6.437889 2 C s
213 5.290917 8 N s 155 -4.403292 6 C s
101 -3.465443 4 C s 43 3.378939 2 C s
156 3.220431 6 C px 74 2.772425 3 C py
128 2.727264 5 C py 14 2.661496 1 O s
Vector 138 Occ=0.000000D+00 E= 7.768887D-01
MO Center= -6.5D-01, 1.4D+00, 1.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.230148 2 C py 128 -8.963562 5 C py
69 8.288331 3 C px 184 7.067335 7 C s
98 6.967590 4 C px 68 -6.377221 3 C s
185 -6.313776 7 C px 70 6.070835 3 C py
99 -5.912913 4 C py 43 -5.554942 2 C s
Vector 139 Occ=0.000000D+00 E= 7.890171D-01
MO Center= 6.5D-02, 5.7D-01, -3.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.452426 7 C s 41 7.378923 2 C py
72 -6.567377 3 C s 157 -5.748968 6 C py
126 5.259935 5 C s 155 -5.058736 6 C s
132 4.664492 5 C py 102 -4.181419 4 C px
69 4.143803 3 C px 130 4.068691 5 C s
Vector 140 Occ=0.000000D+00 E= 8.031185D-01
MO Center= 2.7D-01, 3.1D-01, 2.2D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.367867 3 C s 130 -9.476839 5 C s
68 -7.131243 3 C s 102 6.962530 4 C px
132 -6.789992 5 C py 155 5.485654 6 C s
101 5.091970 4 C s 159 -4.846208 6 C s
14 3.998953 1 O s 40 3.962794 2 C px
Vector 141 Occ=0.000000D+00 E= 8.094480D-01
MO Center= -1.6D-01, -3.0D-01, -1.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.868413 8 N s 126 -6.665246 5 C s
72 -6.407197 3 C s 184 -4.853956 7 C s
41 -4.737454 2 C py 157 4.594949 6 C py
130 4.550237 5 C s 68 4.146591 3 C s
155 -4.091630 6 C s 102 -3.984813 4 C px
Vector 142 Occ=0.000000D+00 E= 8.243010D-01
MO Center= 4.7D-01, -5.8D-01, -9.2D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.721522 3 C s 126 -6.932369 5 C s
102 6.766481 4 C px 132 -6.654110 5 C py
217 -6.368548 8 N s 157 6.067151 6 C py
213 5.231278 8 N s 39 4.466688 2 C s
128 4.433285 5 C py 189 -4.390388 7 C px
Vector 143 Occ=0.000000D+00 E= 8.531053D-01
MO Center= 8.4D-03, 2.3D-01, -1.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.825156 7 C s 156 11.593721 6 C px
128 8.792872 5 C py 97 -7.699883 4 C s
72 -6.730351 3 C s 185 6.303026 7 C px
213 -6.263457 8 N s 40 -4.724783 2 C px
132 4.523803 5 C py 101 -4.465993 4 C s
Vector 144 Occ=0.000000D+00 E= 8.704768D-01
MO Center= -3.1D-02, 4.1D-01, -1.9D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.106435 3 C s 130 -11.390762 5 C s
132 -8.952826 5 C py 102 6.381934 4 C px
159 -6.412622 6 C s 101 5.140746 4 C s
127 -4.737929 5 C px 157 -4.734157 6 C py
126 4.477157 5 C s 217 4.478465 8 N s
Vector 145 Occ=0.000000D+00 E= 8.766448D-01
MO Center= -1.2D-01, -4.2D-01, 3.7D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.920206 8 N s 189 -5.883942 7 C px
275 -5.862279 10 O s 184 -5.568364 7 C s
73 -5.308051 3 C px 43 -5.022137 2 C s
44 4.500278 2 C px 155 4.183455 6 C s
160 4.126310 6 C px 101 4.060404 4 C s
Vector 146 Occ=0.000000D+00 E= 9.043334D-01
MO Center= -1.1D-01, 3.3D-01, 1.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.138753 7 C s 43 7.657902 2 C s
156 7.657146 6 C px 97 -7.353858 4 C s
304 7.132481 11 O s 101 -6.273841 4 C s
102 6.218742 4 C px 73 6.132224 3 C px
130 -6.088439 5 C s 127 -5.902949 5 C px
Vector 147 Occ=0.000000D+00 E= 9.136393D-01
MO Center= -2.0D-01, 5.6D-01, 2.7D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.095177 3 C s 101 15.274825 4 C s
43 -11.682790 2 C s 130 -11.292166 5 C s
132 -8.125337 5 C py 40 7.896693 2 C px
159 -7.815203 6 C s 14 7.392812 1 O s
45 -6.999239 2 C py 188 -6.206389 7 C s
Vector 148 Occ=0.000000D+00 E= 9.295782D-01
MO Center= 1.2D-01, -6.3D-03, 1.5D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.063658 3 C s 155 -7.309137 6 C s
130 -6.508786 5 C s 132 -5.744035 5 C py
128 -5.611602 5 C py 68 -4.871981 3 C s
97 4.806701 4 C s 102 4.757272 4 C px
304 3.474401 11 O s 159 -3.406651 6 C s
Vector 149 Occ=0.000000D+00 E= 9.397541D-01
MO Center= -7.9D-01, 7.5D-01, 8.7D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.810792 2 C s 101 -9.449174 4 C s
45 5.563162 2 C py 73 5.550173 3 C px
184 5.035820 7 C s 213 4.932350 8 N s
14 -4.236917 1 O s 40 -3.747683 2 C px
102 3.458005 4 C px 157 3.241058 6 C py
Vector 150 Occ=0.000000D+00 E= 9.690028D-01
MO Center= -1.3D-01, 6.6D-01, 1.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 5.928429 6 C py 213 5.629988 8 N s
68 5.126652 3 C s 101 -4.651451 4 C s
43 4.555899 2 C s 97 -4.051396 4 C s
70 -3.325047 3 C py 304 -3.257475 11 O s
128 2.912552 5 C py 14 -2.796899 1 O s
Vector 151 Occ=0.000000D+00 E= 9.971605D-01
MO Center= -1.5D-01, 8.2D-02, -6.5D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.120548 3 C s 126 7.333644 5 C s
130 -6.680497 5 C s 97 -6.098581 4 C s
157 -5.971651 6 C py 68 5.818387 3 C s
101 5.268640 4 C s 155 -5.158403 6 C s
132 -4.517321 5 C py 39 -4.116978 2 C s
Vector 152 Occ=0.000000D+00 E= 1.016946D+00
MO Center= 9.0D-01, 4.8D-02, -3.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.167064 6 C s 157 6.903148 6 C py
128 6.513592 5 C py 101 5.873909 4 C s
304 -5.643528 11 O s 131 5.176892 5 C px
126 -4.975030 5 C s 97 -4.668113 4 C s
43 -4.576494 2 C s 214 -4.002707 8 N px
Vector 153 Occ=0.000000D+00 E= 1.021579D+00
MO Center= -8.3D-01, -1.5D-01, 1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.142530 5 C s 72 5.901377 3 C s
156 -5.907883 6 C px 128 -5.009133 5 C py
155 -4.939028 6 C s 157 -4.920678 6 C py
213 -4.387217 8 N s 130 -4.286627 5 C s
275 4.289005 10 O s 44 -3.934834 2 C px
Vector 154 Occ=0.000000D+00 E= 1.022100D+00
MO Center= 4.2D-01, -2.2D-01, -3.4D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.577999 6 C s 39 10.237116 2 C s
68 -9.846273 3 C s 72 -9.127425 3 C s
97 8.148341 4 C s 130 7.361889 5 C s
132 5.722217 5 C py 102 -5.383128 4 C px
70 4.659590 3 C py 184 -4.136153 7 C s
Vector 155 Occ=0.000000D+00 E= 1.024916D+00
MO Center= -1.2D+00, 1.0D-01, 2.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.265692 3 C s 97 -11.144905 4 C s
68 9.905135 3 C s 130 -8.894436 5 C s
14 -6.495923 1 O s 132 -6.114037 5 C py
44 -5.901450 2 C px 102 5.898374 4 C px
184 4.322646 7 C s 73 4.256525 3 C px
Vector 156 Occ=0.000000D+00 E= 1.039513D+00
MO Center= 5.1D-01, 3.7D-02, -1.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.130085 3 C s 101 15.762749 4 C s
130 -13.662488 5 C s 132 -10.754850 5 C py
184 -10.642219 7 C s 126 10.238770 5 C s
43 -9.658787 2 C s 159 -9.529923 6 C s
45 -7.657664 2 C py 39 6.739716 2 C s
Vector 157 Occ=0.000000D+00 E= 1.048944D+00
MO Center= 4.0D-01, 5.1D-02, -3.3D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 23.776474 5 C s 97 -22.600879 4 C s
68 20.571759 3 C s 39 -16.547895 2 C s
155 -15.214406 6 C s 184 10.882962 7 C s
99 9.317135 4 C py 127 -8.813920 5 C px
43 -8.457369 2 C s 70 -7.905996 3 C py
Vector 158 Occ=0.000000D+00 E= 1.053673D+00
MO Center= 4.8D-01, -4.5D-02, -5.0D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.316081 3 C s 130 -10.652414 5 C s
132 -9.148637 5 C py 102 7.695530 4 C px
159 -6.246750 6 C s 217 5.895560 8 N s
213 5.796736 8 N s 73 4.569108 3 C px
246 -4.530580 9 O s 126 -4.334125 5 C s
Vector 159 Occ=0.000000D+00 E= 1.059071D+00
MO Center= 4.5D-01, -6.3D-01, -1.3D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.054299 2 C s 155 14.761432 6 C s
68 -12.682465 3 C s 184 -11.704049 7 C s
126 -11.186652 5 C s 97 10.671412 4 C s
72 9.202837 3 C s 130 -6.383394 5 C s
186 -5.789697 7 C py 40 5.695396 2 C px
Vector 160 Occ=0.000000D+00 E= 1.069210D+00
MO Center= -1.4D+00, 9.1D-02, 3.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.744289 3 C s 155 7.220534 6 C s
126 -5.615397 5 C s 130 -5.560116 5 C s
132 -5.054585 5 C py 101 4.108274 4 C s
159 -3.721363 6 C s 102 2.873662 4 C px
157 2.777568 6 C py 128 2.471687 5 C py
Vector 161 Occ=0.000000D+00 E= 1.072400D+00
MO Center= -2.2D-01, 7.4D-02, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.501916 4 C s 39 11.990689 2 C s
126 -10.340129 5 C s 68 -10.225835 3 C s
184 -9.564516 7 C s 101 5.775866 4 C s
99 -5.072574 4 C py 186 -4.573432 7 C py
69 -4.239769 3 C px 45 -3.986372 2 C py
Vector 162 Occ=0.000000D+00 E= 1.080682D+00
MO Center= -1.0D-01, -3.3D-01, 1.6D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 20.205861 5 C s 155 -19.695030 6 C s
184 16.992106 7 C s 39 -13.358420 2 C s
157 -10.150751 6 C py 68 9.891377 3 C s
186 7.740363 7 C py 127 -5.392770 5 C px
40 -4.832887 2 C px 97 -4.516330 4 C s
Vector 163 Occ=0.000000D+00 E= 1.092399D+00
MO Center= -8.0D-01, 3.2D-01, 2.0D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.544804 3 C s 39 -8.216522 2 C s
97 -8.116352 4 C s 130 -7.261064 5 C s
126 5.700135 5 C s 101 5.524040 4 C s
132 -5.357676 5 C py 185 -4.303381 7 C px
159 -4.060196 6 C s 68 -3.805796 3 C s
Vector 164 Occ=0.000000D+00 E= 1.097526D+00
MO Center= 1.0D+00, -7.7D-01, -5.8D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.517144 10 O s 72 -6.640874 3 C s
217 -5.376449 8 N s 246 -4.693308 9 O s
132 4.470759 5 C py 220 -4.081153 8 N pz
130 4.029516 5 C s 219 3.956948 8 N py
214 3.636743 8 N px 161 -3.485824 6 C py
Vector 165 Occ=0.000000D+00 E= 1.108665D+00
MO Center= -5.5D-01, 4.0D-01, 2.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 19.752380 7 C s 72 11.493547 3 C s
217 -10.710312 8 N s 101 9.984441 4 C s
97 -8.969612 4 C s 126 8.693907 5 C s
186 8.735253 7 C py 155 -8.300257 6 C s
39 -8.237950 2 C s 157 -8.107938 6 C py
Vector 166 Occ=0.000000D+00 E= 1.114865D+00
MO Center= 8.9D-02, 2.8D-01, 1.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.191903 5 C s 101 -8.219088 4 C s
43 8.080502 2 C s 155 -4.932833 6 C s
73 4.793682 3 C px 39 -4.563447 2 C s
157 -3.984871 6 C py 45 3.942862 2 C py
68 3.232213 3 C s 128 -3.143234 5 C py
Vector 167 Occ=0.000000D+00 E= 1.127535D+00
MO Center= -1.3D-01, -7.0D-03, -3.3D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 18.498398 7 C s 68 14.292827 3 C s
155 -10.663110 6 C s 39 -10.161232 2 C s
97 -8.870129 4 C s 101 -7.446057 4 C s
156 7.325470 6 C px 43 7.133401 2 C s
127 -6.620796 5 C px 217 -6.176796 8 N s
Vector 168 Occ=0.000000D+00 E= 1.132436D+00
MO Center= 5.0D-01, 4.0D-01, -2.0D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -11.778403 4 C s 43 11.288704 2 C s
97 -10.572558 4 C s 68 9.095858 3 C s
217 -8.235413 8 N s 73 6.428725 3 C px
128 5.239562 5 C py 45 5.166994 2 C py
99 5.192518 4 C py 102 4.900713 4 C px
Vector 169 Occ=0.000000D+00 E= 1.149924D+00
MO Center= -3.1D-01, 7.7D-02, -1.2D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 13.337252 4 C s 184 -9.546087 7 C s
39 -7.006848 2 C s 155 6.219505 6 C s
101 -6.039110 4 C s 43 5.864297 2 C s
69 -5.248926 3 C px 185 -5.189384 7 C px
10 4.133505 1 O s 68 -3.718227 3 C s
Vector 170 Occ=0.000000D+00 E= 1.156573D+00
MO Center= 2.3D-01, -2.3D-01, -6.4D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 16.957476 7 C s 97 -14.731690 4 C s
126 14.312441 5 C s 39 -13.216549 2 C s
155 -12.897703 6 C s 217 11.745224 8 N s
72 9.982073 3 C s 246 -9.597383 9 O s
40 -9.179806 2 C px 68 8.521784 3 C s
Vector 171 Occ=0.000000D+00 E= 1.163554D+00
MO Center= -4.7D-01, 2.6D-01, 2.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.508079 3 C s 184 11.407450 7 C s
97 -10.866678 4 C s 155 -7.012578 6 C s
101 6.939876 4 C s 40 -6.196149 2 C px
43 -5.713291 2 C s 70 -4.875147 3 C py
156 4.173259 6 C px 44 -3.816106 2 C px
Vector 172 Occ=0.000000D+00 E= 1.182421D+00
MO Center= -5.9D-01, 5.4D-01, 4.5D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 10.258361 2 C px 10 8.557587 1 O s
72 -8.277393 3 C s 68 -7.445913 3 C s
101 -7.335797 4 C s 126 -7.296369 5 C s
70 5.835117 3 C py 300 5.644325 11 O s
130 5.194898 5 C s 97 5.112973 4 C s
Vector 173 Occ=0.000000D+00 E= 1.190252D+00
MO Center= -2.1D-01, 1.2D+00, 4.5D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 20.231003 3 C s 155 -12.203053 6 C s
97 -9.862435 4 C s 184 9.244394 7 C s
39 -6.766940 2 C s 98 6.742185 4 C px
157 -5.314764 6 C py 40 -5.205722 2 C px
70 -5.230507 3 C py 69 5.196646 3 C px
Vector 174 Occ=0.000000D+00 E= 1.204847D+00
MO Center= 5.1D-01, -5.4D-01, -2.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.357223 5 C s 275 -8.918861 10 O s
97 -8.232353 4 C s 68 7.894186 3 C s
217 7.312365 8 N s 39 -6.133381 2 C s
127 -5.533513 5 C px 155 -5.025574 6 C s
99 4.889552 4 C py 219 -4.492766 8 N py
Vector 175 Occ=0.000000D+00 E= 1.209170D+00
MO Center= -1.2D-01, -2.2D-01, 9.1D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -11.918467 5 C s 275 -11.666781 10 O s
72 11.160108 3 C s 217 7.341870 8 N s
130 -7.296850 5 C s 132 -6.627684 5 C py
246 6.232929 9 O s 101 6.093328 4 C s
68 -5.984371 3 C s 159 -5.685573 6 C s
Vector 176 Occ=0.000000D+00 E= 1.221058D+00
MO Center= 5.8D-01, 1.4D-01, -1.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.909834 2 C s 217 -10.261093 8 N s
101 7.659053 4 C s 43 -6.166962 2 C s
184 -5.819897 7 C s 275 5.546160 10 O s
213 5.403361 8 N s 242 -4.651230 9 O s
271 -4.596877 10 O s 73 -4.178433 3 C px
Vector 177 Occ=0.000000D+00 E= 1.231815D+00
MO Center= 6.4D-01, -8.6D-01, -2.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 17.124150 9 O s 126 14.585729 5 C s
217 -14.118458 8 N s 39 -10.905447 2 C s
218 -9.126843 8 N px 184 7.827016 7 C s
242 -7.341444 9 O s 155 -7.049974 6 C s
157 -6.542993 6 C py 220 6.415767 8 N pz
Vector 178 Occ=0.000000D+00 E= 1.239814D+00
MO Center= -2.4D-01, 1.8D-02, 2.6D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 15.273524 7 C s 39 -11.273703 2 C s
155 -9.014372 6 C s 40 -8.261946 2 C px
68 6.842627 3 C s 126 6.229322 5 C s
10 -6.173975 1 O s 217 -6.096596 8 N s
72 -5.596817 3 C s 102 -5.209030 4 C px
Vector 179 Occ=0.000000D+00 E= 1.262072D+00
MO Center= 2.6D-01, -6.6D-01, -1.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.889702 10 O s 72 -10.253991 3 C s
271 -8.605096 10 O s 39 8.435561 2 C s
246 -7.421039 9 O s 132 7.367305 5 C py
242 7.117980 9 O s 217 -6.342081 8 N s
130 6.152153 5 C s 68 -5.712778 3 C s
Vector 180 Occ=0.000000D+00 E= 1.271012D+00
MO Center= -3.3D-01, 1.0D+00, 7.9D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 21.665743 3 C s 155 -19.257918 6 C s
97 -15.698157 4 C s 43 -14.798325 2 C s
184 13.443347 7 C s 98 13.014153 4 C px
39 -12.928269 2 C s 101 12.528363 4 C s
69 11.752398 3 C px 72 -11.681210 3 C s
Vector 181 Occ=0.000000D+00 E= 1.280449D+00
MO Center= 5.0D-01, -4.2D-01, 5.3D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 19.803455 2 C s 97 13.777471 4 C s
184 -12.724906 7 C s 68 -11.336247 3 C s
127 9.319769 5 C px 275 -8.620477 10 O s
99 -8.359659 4 C py 126 -8.078370 5 C s
271 7.830000 10 O s 186 -7.387358 7 C py
Vector 182 Occ=0.000000D+00 E= 1.293086D+00
MO Center= -2.9D-01, 1.6D-01, 3.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.689694 4 C s 155 -8.968707 6 C s
69 -7.995225 3 C px 41 -5.980189 2 C py
101 -5.250739 4 C s 217 5.276318 8 N s
43 5.109207 2 C s 74 4.575473 3 C py
98 -4.491665 4 C px 102 4.467353 4 C px
Vector 183 Occ=0.000000D+00 E= 1.300250D+00
MO Center= -6.4D-01, 2.7D-01, 6.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 15.963193 6 C s 68 -9.227200 3 C s
72 -9.076101 3 C s 184 8.859894 7 C s
217 -8.804922 8 N s 126 -8.562058 5 C s
41 7.676143 2 C py 97 7.368226 4 C s
127 6.570311 5 C px 130 5.902044 5 C s
Vector 184 Occ=0.000000D+00 E= 1.318095D+00
MO Center= -5.8D-01, 3.2D-01, 1.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.140531 3 C s 39 -13.954012 2 C s
97 -11.950332 4 C s 126 9.927144 5 C s
70 -5.563204 3 C py 40 -5.433210 2 C px
99 5.387334 4 C py 127 -5.255887 5 C px
10 -4.699782 1 O s 98 4.175578 4 C px
Vector 185 Occ=0.000000D+00 E= 1.329932D+00
MO Center= -7.5D-02, 3.6D-01, 5.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.692339 6 C s 184 -12.794892 7 C s
68 11.653101 3 C s 97 -10.554318 4 C s
156 -6.297032 6 C px 185 -4.639524 7 C px
217 -4.475964 8 N s 98 4.146409 4 C px
72 -3.878111 3 C s 151 -3.737772 6 C s
Vector 186 Occ=0.000000D+00 E= 1.348507D+00
MO Center= -5.2D-01, 9.1D-01, 9.3D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.471179 6 C s 126 -5.061307 5 C s
184 -4.901646 7 C s 97 -4.396187 4 C s
39 4.350596 2 C s 186 -4.305656 7 C py
128 3.619821 5 C py 72 -3.349632 3 C s
41 -3.246203 2 C py 190 -3.126612 7 C py
Vector 187 Occ=0.000000D+00 E= 1.354531D+00
MO Center= 1.5D-01, 1.1D+00, -5.5D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 22.592524 7 C s 155 -14.475551 6 C s
127 -9.556466 5 C px 156 9.364247 6 C px
39 -9.278202 2 C s 97 -8.751982 4 C s
157 -7.405122 6 C py 40 -6.780125 2 C px
185 6.754116 7 C px 300 6.600388 11 O s
Vector 188 Occ=0.000000D+00 E= 1.367466D+00
MO Center= -4.6D-01, 1.5D+00, 8.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.598379 5 C s 68 -9.056020 3 C s
155 -8.336329 6 C s 98 -6.267313 4 C px
69 -5.896065 3 C px 99 5.464656 4 C py
41 -5.427322 2 C py 74 -4.971319 3 C py
128 4.130082 5 C py 70 -3.796507 3 C py
Vector 189 Occ=0.000000D+00 E= 1.380723D+00
MO Center= -8.7D-01, 8.7D-01, 1.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 14.240874 6 C px 128 12.878977 5 C py
185 9.407812 7 C px 39 -8.202973 2 C s
184 7.905277 7 C s 98 -6.235629 4 C px
41 -6.153130 2 C py 70 -5.945757 3 C py
126 -5.885064 5 C s 99 5.841258 4 C py
Vector 190 Occ=0.000000D+00 E= 1.400524D+00
MO Center= -1.4D-02, 3.0D-01, 1.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 23.918145 5 C s 97 -12.869127 4 C s
155 -12.104756 6 C s 39 12.008193 2 C s
127 -10.011276 5 C px 72 7.398106 3 C s
300 7.330399 11 O s 101 6.688032 4 C s
157 -6.226612 6 C py 99 5.522498 4 C py
Vector 191 Occ=0.000000D+00 E= 1.403811D+00
MO Center= 3.2D-01, 7.9D-01, -1.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.925076 4 C s 72 -8.751798 3 C s
127 8.678732 5 C px 155 7.465113 6 C s
126 -7.204835 5 C s 130 7.031156 5 C s
300 -6.888969 11 O s 43 -5.758899 2 C s
102 -5.428302 4 C px 157 4.924770 6 C py
Vector 192 Occ=0.000000D+00 E= 1.410726D+00
MO Center= -2.3D-01, 5.9D-01, 1.9D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.031257 2 C s 184 -10.010375 7 C s
43 -8.546283 2 C s 102 -7.737067 4 C px
130 7.548313 5 C s 72 -7.420721 3 C s
101 7.030525 4 C s 73 -6.715711 3 C px
97 -6.510016 4 C s 155 6.523053 6 C s
Vector 193 Occ=0.000000D+00 E= 1.421044D+00
MO Center= -1.1D+00, 4.6D-01, 1.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.779901 3 C s 41 -11.937719 2 C py
185 10.598408 7 C px 157 8.455747 6 C py
128 7.865729 5 C py 156 7.522283 6 C px
70 -7.325626 3 C py 97 -7.124621 4 C s
10 -6.541387 1 O s 39 -5.839557 2 C s
Vector 194 Occ=0.000000D+00 E= 1.446040D+00
MO Center= -2.4D-01, 6.8D-01, 8.5D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 23.680116 2 C s 184 -21.620032 7 C s
97 21.216162 4 C s 155 20.617443 6 C s
68 -20.285848 3 C s 126 -19.807411 5 C s
72 11.979935 3 C s 43 10.282716 2 C s
102 9.131051 4 C px 130 -8.816310 5 C s
Vector 195 Occ=0.000000D+00 E= 1.460691D+00
MO Center= 1.2D-01, -3.4D-01, 2.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 20.764821 6 C s 39 17.045574 2 C s
184 -14.411058 7 C s 97 12.262344 4 C s
126 -12.300373 5 C s 68 -12.064043 3 C s
186 -6.707407 7 C py 40 5.904823 2 C px
127 5.661892 5 C px 98 -5.064457 4 C px
Vector 196 Occ=0.000000D+00 E= 1.467316D+00
MO Center= -2.9D-01, 5.2D-01, 6.4D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 29.411314 7 C s 155 -23.064370 6 C s
126 20.421980 5 C s 68 17.577215 3 C s
97 -17.218194 4 C s 43 15.982837 2 C s
39 -15.228852 2 C s 101 -14.921480 4 C s
102 11.705724 4 C px 156 11.449606 6 C px
Vector 197 Occ=0.000000D+00 E= 1.486070D+00
MO Center= 4.8D-01, 1.2D+00, -1.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 24.267199 4 C s 68 -18.489597 3 C s
39 16.098902 2 C s 126 -15.265453 5 C s
155 14.123016 6 C s 184 -13.631256 7 C s
156 -7.032197 6 C px 127 6.107302 5 C px
185 -5.342168 7 C px 40 4.853159 2 C px
Vector 198 Occ=0.000000D+00 E= 1.515656D+00
MO Center= -1.4D-01, 5.1D-01, 4.5D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.857575 5 C s 157 -7.362446 6 C py
213 -5.364473 8 N s 73 -5.115573 3 C px
130 4.567425 5 C s 127 -4.416797 5 C px
72 -4.300148 3 C s 41 3.573224 2 C py
43 -3.396698 2 C s 70 3.348786 3 C py
Vector 199 Occ=0.000000D+00 E= 1.542179D+00
MO Center= 1.2D-01, -8.2D-01, -1.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.469309 3 C s 97 -7.407920 4 C s
43 -6.301710 2 C s 185 5.483487 7 C px
41 -4.894897 2 C py 155 -4.447192 6 C s
102 -4.371488 4 C px 126 4.337617 5 C s
73 -4.289248 3 C px 101 4.178941 4 C s
Vector 200 Occ=0.000000D+00 E= 1.564104D+00
MO Center= 1.5D-01, -6.4D-01, -3.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -12.856738 8 N s 126 12.575606 5 C s
155 -11.670179 6 C s 157 -10.762060 6 C py
97 -9.315582 4 C s 127 -8.941462 5 C px
184 8.176563 7 C s 156 6.637149 6 C px
68 5.431986 3 C s 186 5.245212 7 C py
Vector 201 Occ=0.000000D+00 E= 1.610617D+00
MO Center= -3.1D-01, -1.4D-01, 6.5D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -5.322889 4 C s 43 5.164574 2 C s
184 5.157138 7 C s 73 3.951055 3 C px
97 -3.851439 4 C s 213 -3.466547 8 N s
156 3.084140 6 C px 45 2.643601 2 C py
351 -2.535374 15 H s 186 -2.391684 7 C py
Vector 202 Occ=0.000000D+00 E= 1.641133D+00
MO Center= 1.8D-01, -9.2D-02, 9.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.701353 3 C s 102 4.009287 4 C px
97 3.632940 4 C s 43 3.567432 2 C s
132 -3.565781 5 C py 130 -3.448725 5 C s
73 3.097712 3 C px 68 -2.846010 3 C s
184 2.693714 7 C s 215 2.564164 8 N py
Vector 203 Occ=0.000000D+00 E= 1.653392D+00
MO Center= -3.8D-03, -5.8D-01, -2.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.528164 4 C s 184 -6.239829 7 C s
126 -5.856594 5 C s 157 5.426865 6 C py
68 -4.983517 3 C s 39 4.189543 2 C s
127 3.806474 5 C px 69 -3.700421 3 C px
213 3.692925 8 N s 98 -3.436815 4 C px
Vector 204 Occ=0.000000D+00 E= 1.702884D+00
MO Center= 1.1D+00, -3.5D-01, -2.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 -5.348219 8 N py 155 5.145806 6 C s
213 -5.008798 8 N s 157 -4.726130 6 C py
68 -4.524539 3 C s 97 3.567443 4 C s
39 3.286723 2 C s 214 3.207341 8 N px
40 2.415064 2 C px 72 -2.079089 3 C s
Vector 205 Occ=0.000000D+00 E= 1.734627D+00
MO Center= 6.9D-01, -1.3D+00, -1.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.110428 7 C s 156 5.785478 6 C px
214 -4.345601 8 N px 155 -4.323076 6 C s
39 -3.852594 2 C s 242 3.497448 9 O s
271 -3.374663 10 O s 216 2.893468 8 N pz
185 2.757756 7 C px 40 -2.275729 2 C px
Vector 206 Occ=0.000000D+00 E= 1.752891D+00
MO Center= -8.4D-01, 1.8D-01, 4.4D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 5.976388 6 C py 215 4.710485 8 N py
213 4.500038 8 N s 184 -4.453326 7 C s
156 -3.735532 6 C px 72 3.412640 3 C s
126 -3.201419 5 C s 127 2.791506 5 C px
132 -2.268637 5 C py 101 2.251935 4 C s
Vector 207 Occ=0.000000D+00 E= 1.756825D+00
MO Center= -2.4D-01, 1.3D-01, 1.4D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.217242 5 C s 97 -4.224542 4 C s
157 -4.130937 6 C py 127 -3.380525 5 C px
213 -3.182958 8 N s 72 -3.131704 3 C s
155 -3.107477 6 C s 214 2.585767 8 N px
101 -2.046385 4 C s 242 -1.937384 9 O s
Vector 208 Occ=0.000000D+00 E= 1.797216D+00
MO Center= 7.7D-01, -1.0D+00, -1.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 15.703894 8 N s 217 -9.306796 8 N s
157 4.480331 6 C py 209 -3.390308 8 N s
126 -2.984237 5 C s 215 2.977060 8 N py
102 2.831374 4 C px 72 2.807481 3 C s
185 2.800910 7 C px 43 2.731511 2 C s
Vector 209 Occ=0.000000D+00 E= 1.864808D+00
MO Center= -1.1D-01, 1.5D+00, 4.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.145719 3 C s 98 5.579078 4 C px
97 -5.199087 4 C s 69 4.815428 3 C px
112 4.805381 4 C dxy 83 4.708604 3 C dxy
43 -3.525873 2 C s 101 3.527908 4 C s
156 -3.007388 6 C px 128 -2.964808 5 C py
Vector 210 Occ=0.000000D+00 E= 1.873005D+00
MO Center= -2.9D-03, 4.4D-01, 2.2D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.125446 8 N s 144 1.785152 5 C dyz
171 1.577152 6 C dxz 57 -1.546769 2 C dyz
209 -1.454994 8 N s 217 -1.407195 8 N s
43 1.383520 2 C s 84 -1.328955 3 C dxz
185 1.246736 7 C px 232 -1.201305 8 N dzz
Vector 211 Occ=0.000000D+00 E= 1.884460D+00
MO Center= -1.7D-01, 2.1D-01, 1.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.871055 7 C s 72 4.600960 3 C s
155 -3.766387 6 C s 56 -3.314564 2 C dyy
68 2.704654 3 C s 130 -2.674919 5 C s
156 2.647859 6 C px 132 -2.567406 5 C py
198 2.508457 7 C dxx 101 2.462425 4 C s
Vector 212 Occ=0.000000D+00 E= 1.909516D+00
MO Center= -3.0D-01, 3.4D-01, -7.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.829941 4 C s 68 -4.671296 3 C s
127 4.378114 5 C px 126 -4.193183 5 C s
155 3.855896 6 C s 157 3.698974 6 C py
39 3.389809 2 C s 213 -3.184225 8 N s
143 -3.111538 5 C dyy 69 -2.811258 3 C px
Vector 213 Occ=0.000000D+00 E= 1.917236D+00
MO Center= -9.4D-01, 3.7D-01, 1.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.652281 4 C s 68 -7.446488 3 C s
184 -6.604630 7 C s 127 6.329694 5 C px
155 6.018303 6 C s 126 -5.758104 5 C s
39 5.660644 2 C s 40 4.649570 2 C px
56 4.560871 2 C dyy 157 4.568214 6 C py
Vector 214 Occ=0.000000D+00 E= 1.941333D+00
MO Center= -3.0D-01, 2.2D-02, 9.5D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.126608 6 C s 128 1.881579 5 C py
68 -1.722848 3 C s 69 -1.717882 3 C px
98 -1.706337 4 C px 198 1.635920 7 C dxx
199 1.603477 7 C dxy 126 -1.486251 5 C s
56 -1.476963 2 C dyy 142 -1.445054 5 C dxz
Vector 215 Occ=0.000000D+00 E= 1.973785D+00
MO Center= -3.0D-02, -5.9D-01, -6.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.014516 7 C s 97 -7.188669 4 C s
68 6.823245 3 C s 155 -6.847806 6 C s
156 6.283496 6 C px 40 -5.934854 2 C px
185 4.654238 7 C px 39 -4.586807 2 C s
127 -3.614649 5 C px 201 3.472014 7 C dyy
Vector 216 Occ=0.000000D+00 E= 2.030720D+00
MO Center= -7.1D-01, 4.4D-01, 9.9D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.125015 7 C s 39 -6.457483 2 C s
213 -6.134800 8 N s 101 5.334803 4 C s
156 5.294353 6 C px 43 -5.164700 2 C s
127 -4.680244 5 C px 155 -4.632880 6 C s
53 4.455497 2 C dxx 97 -3.874096 4 C s
Vector 217 Occ=0.000000D+00 E= 2.066799D+00
MO Center= 8.6D-01, -1.1D+00, -1.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.838702 3 C s 101 2.662816 4 C s
157 -2.563197 6 C py 126 2.396932 5 C s
213 -2.369095 8 N s 128 -2.070668 5 C py
43 -1.966701 2 C s 156 -1.967685 6 C px
155 -1.899784 6 C s 130 -1.818426 5 C s
Vector 218 Occ=0.000000D+00 E= 2.121353D+00
MO Center= -1.3D-01, 3.8D-01, 2.7D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.431893 3 C s 213 6.316661 8 N s
102 5.474209 4 C px 199 5.240419 7 C dxy
170 4.883906 6 C dxy 331 4.731981 13 H s
85 -4.666737 3 C dyy 130 -4.618109 5 C s
351 -4.603013 15 H s 64 -4.536321 3 C s
Vector 219 Occ=0.000000D+00 E= 2.166322D+00
MO Center= 2.3D-01, -4.0D-01, -3.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 6.616940 4 C dxy 341 -6.563450 14 H s
331 6.224328 13 H s 83 6.192964 3 C dxy
10 -5.356617 1 O s 114 5.026776 4 C dyy
140 -5.010403 5 C dxx 85 -4.725583 3 C dyy
351 4.600553 15 H s 199 -4.541832 7 C dxy
Vector 220 Occ=0.000000D+00 E= 2.191477D+00
MO Center= 8.6D-01, -1.4D+00, -1.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.793339 8 N s 232 -3.224017 8 N dzz
72 -2.973445 3 C s 130 2.844515 5 C s
43 -2.817072 2 C s 230 -2.689839 8 N dyy
209 -2.602878 8 N s 73 -2.587255 3 C px
351 2.490014 15 H s 101 2.436699 4 C s
Vector 221 Occ=0.000000D+00 E= 2.253087D+00
MO Center= -1.6D+00, 2.9D-01, 2.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.087010 3 C s 321 -5.979740 12 H s
43 5.650161 2 C s 10 5.413096 1 O s
130 -5.369674 5 C s 73 5.330727 3 C px
39 -4.713252 2 C s 102 4.542536 4 C px
101 -4.493048 4 C s 12 4.161198 1 O py
Vector 222 Occ=0.000000D+00 E= 2.270536D+00
MO Center= 1.3D+00, 4.0D-01, -1.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 10.847308 11 O s 72 -8.063475 3 C s
361 -7.177920 16 H s 68 5.819713 3 C s
130 5.401037 5 C s 302 5.237357 11 O py
132 5.034491 5 C py 39 -4.655763 2 C s
213 -4.643648 8 N s 155 -4.557761 6 C s
Vector 223 Occ=0.000000D+00 E= 2.296480D+00
MO Center= 3.6D-01, -1.7D-01, -7.1D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 4.366933 5 C px 300 -4.317763 11 O s
170 3.904347 6 C dxy 155 3.662549 6 C s
199 2.933314 7 C dxy 72 2.871432 3 C s
101 2.545278 4 C s 301 2.373507 11 O px
97 2.345095 4 C s 68 -2.093453 3 C s
Vector 224 Occ=0.000000D+00 E= 2.349435D+00
MO Center= -4.3D-01, 5.9D-01, 6.4D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.567653 1 O s 300 -8.937901 11 O s
97 5.560173 4 C s 140 5.212501 5 C dxx
127 5.088348 5 C px 155 5.071324 6 C s
184 -5.083238 7 C s 53 -5.026316 2 C dxx
68 -4.754662 3 C s 40 4.686405 2 C px
Vector 225 Occ=0.000000D+00 E= 2.396528D+00
MO Center= -5.8D-01, 5.4D-01, 1.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.838491 1 O s 101 -8.067182 4 C s
126 7.262060 5 C s 43 6.644414 2 C s
213 -5.432449 8 N s 157 -4.946006 6 C py
53 -4.767354 2 C dxx 72 -4.753797 3 C s
127 -4.445471 5 C px 140 -4.219671 5 C dxx
Vector 226 Occ=0.000000D+00 E= 2.429706D+00
MO Center= 1.4D+00, -1.7D+00, -4.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.681429 9 O s 217 5.886093 8 N s
213 -5.049537 8 N s 155 -4.283728 6 C s
271 3.590922 10 O s 243 -3.345028 9 O px
214 -2.979912 8 N px 10 -2.535816 1 O s
245 2.423625 9 O pz 215 2.305669 8 N py
Vector 227 Occ=0.000000D+00 E= 2.434721D+00
MO Center= -4.2D-01, -4.4D-01, 1.7D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 5.067683 4 C dxy 68 5.039457 3 C s
83 5.041536 3 C dxy 271 5.041672 10 O s
331 4.827750 13 H s 341 -4.261203 14 H s
10 -3.800958 1 O s 85 -3.744969 3 C dyy
97 -3.711001 4 C s 242 -3.568733 9 O s
Vector 228 Occ=0.000000D+00 E= 2.457371D+00
MO Center= -6.0D-02, 2.0D-01, 9.5D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.710831 3 C s 39 -8.541238 2 C s
83 7.055510 3 C dxy 130 -7.063651 5 C s
112 6.773871 4 C dxy 68 6.739655 3 C s
97 -6.403856 4 C s 126 6.059680 5 C s
199 -5.993085 7 C dxy 331 5.641254 13 H s
Vector 229 Occ=0.000000D+00 E= 2.468363D+00
MO Center= 5.8D-01, 6.8D-01, -4.2D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.047411 11 O s 97 -6.130170 4 C s
68 4.902139 3 C s 127 -4.174802 5 C px
341 -4.079888 14 H s 141 3.983619 5 C dxy
331 3.803073 13 H s 101 3.765176 4 C s
114 3.739223 4 C dyy 112 3.686739 4 C dxy
Vector 230 Occ=0.000000D+00 E= 2.499927D+00
MO Center= 5.4D-01, -9.0D-01, -4.1D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.242974 4 C s 72 6.549341 3 C s
43 -6.482324 2 C s 271 4.544376 10 O s
130 -4.303640 5 C s 45 -3.961612 2 C py
242 -3.780617 9 O s 132 -3.505515 5 C py
199 -3.418064 7 C dxy 159 -3.290013 6 C s
Vector 231 Occ=0.000000D+00 E= 2.524471D+00
MO Center= -5.1D-01, 8.4D-01, 9.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.175531 3 C s 101 2.246750 4 C s
130 -2.187876 5 C s 199 -2.051554 7 C dxy
170 -1.745429 6 C dxy 351 1.732383 15 H s
132 -1.699512 5 C py 39 -1.540160 2 C s
43 -1.485832 2 C s 45 -1.263560 2 C py
Vector 232 Occ=0.000000D+00 E= 2.594504D+00
MO Center= 1.1D+00, -1.8D+00, -2.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.265446 8 N s 300 -3.842610 11 O s
155 3.408200 6 C s 157 3.273746 6 C py
126 -3.001658 5 C s 127 2.967504 5 C px
169 -2.699393 6 C dxx 184 -2.661045 7 C s
228 2.621367 8 N dxy 275 -2.490667 10 O s
Vector 233 Occ=0.000000D+00 E= 2.657229D+00
MO Center= -2.2D+00, 9.6D-01, 3.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.867534 3 C s 68 -3.425860 3 C s
130 -3.261243 5 C s 39 -2.972976 2 C s
14 2.919199 1 O s 199 2.284839 7 C dxy
101 2.182118 4 C s 351 -2.061525 15 H s
44 2.000046 2 C px 159 -1.978010 6 C s
Vector 234 Occ=0.000000D+00 E= 2.682606D+00
MO Center= 1.1D+00, 9.2D-01, -1.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.522362 5 C s 185 -2.866522 7 C px
128 -2.692085 5 C py 156 -2.686096 6 C px
157 -2.530703 6 C py 97 2.346472 4 C s
304 -2.260627 11 O s 68 -2.153483 3 C s
141 2.127846 5 C dxy 131 2.104470 5 C px
Vector 235 Occ=0.000000D+00 E= 2.710673D+00
MO Center= -7.9D-01, 1.5D+00, 1.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.415279 3 C s 97 -1.170079 4 C s
184 1.172248 7 C s 67 1.114086 3 C pz
155 -1.013062 6 C s 39 -0.857116 2 C s
63 -0.821290 3 C pz 96 0.769810 4 C pz
351 0.753951 15 H s 199 -0.717160 7 C dxy
Vector 236 Occ=0.000000D+00 E= 2.739746D+00
MO Center= -6.7D-01, 1.2D+00, 1.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.594842 5 C s 213 -1.394678 8 N s
157 -1.148914 6 C py 96 1.080326 4 C pz
185 -0.945232 7 C px 39 -0.892652 2 C s
38 -0.853693 2 C pz 67 -0.822532 3 C pz
92 -0.770990 4 C pz 128 -0.748177 5 C py
Vector 237 Occ=0.000000D+00 E= 2.783688D+00
MO Center= 1.1D-01, 3.4D-01, -9.8D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.058180 8 N s 213 1.756437 8 N s
72 1.644544 3 C s 246 -1.613075 9 O s
125 1.376198 5 C pz 300 -1.167782 11 O s
130 -1.127566 5 C s 183 -1.044051 7 C pz
160 -1.013121 6 C px 121 -0.950325 5 C pz
Vector 238 Occ=0.000000D+00 E= 2.810507D+00
MO Center= -4.1D-01, 7.8D-01, 7.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.740302 3 C s 101 3.294168 4 C s
130 -2.785546 5 C s 331 2.669197 13 H s
341 2.491506 14 H s 132 -2.423865 5 C py
40 -1.994931 2 C px 300 -1.998760 11 O s
68 1.737032 3 C s 10 -1.700527 1 O s
Vector 239 Occ=0.000000D+00 E= 2.839697D+00
MO Center= -2.5D-01, 1.3D+00, 4.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.183595 5 C s 184 -3.315026 7 C s
341 -3.318451 14 H s 40 3.241820 2 C px
127 -3.108592 5 C px 331 -3.121677 13 H s
155 -2.843180 6 C s 39 2.811707 2 C s
128 -2.570365 5 C py 68 -2.276893 3 C s
Vector 240 Occ=0.000000D+00 E= 2.916833D+00
MO Center= -4.5D-01, 9.5D-01, 6.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.566957 4 C s 72 2.404340 3 C s
184 2.300039 7 C s 126 -1.825958 5 C s
43 -1.786078 2 C s 156 1.483940 6 C px
39 -1.475953 2 C s 132 -1.307169 5 C py
130 -1.299556 5 C s 45 -1.130804 2 C py
Vector 241 Occ=0.000000D+00 E= 2.935552D+00
MO Center= -7.7D-01, 1.5D-01, 1.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.137696 7 C s 186 5.537011 7 C py
155 -5.029185 6 C s 157 -4.551375 6 C py
97 4.520296 4 C s 351 4.474212 15 H s
68 -3.639395 3 C s 213 -3.451424 8 N s
331 -2.909585 13 H s 275 -2.823914 10 O s
Vector 242 Occ=0.000000D+00 E= 3.002241D+00
MO Center= -4.5D-01, 7.2D-01, 7.7D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.671664 8 N s 246 -2.222812 9 O s
213 2.173339 8 N s 275 -1.771024 10 O s
72 1.635817 3 C s 130 -1.412585 5 C s
155 -1.144157 6 C s 39 1.126955 2 C s
159 -1.098200 6 C s 184 -1.014893 7 C s
Vector 243 Occ=0.000000D+00 E= 3.014191D+00
MO Center= -4.0D-01, 8.3D-01, 6.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.014087 8 N s 125 0.849623 5 C pz
86 -0.763509 3 C dyz 96 -0.763818 4 C pz
101 -0.749058 4 C s 275 -0.691887 10 O s
67 0.673199 3 C pz 183 0.662756 7 C pz
46 -0.638669 2 C pz 191 0.639393 7 C pz
Vector 244 Occ=0.000000D+00 E= 3.039530D+00
MO Center= -2.9D-01, 8.0D-01, 3.9D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.724967 5 C s 217 -1.541282 8 N s
72 1.524491 3 C s 213 -1.455041 8 N s
157 -1.216783 6 C py 101 1.154279 4 C s
127 -1.036958 5 C px 246 1.030491 9 O s
130 -0.991172 5 C s 132 -0.954637 5 C py
Vector 245 Occ=0.000000D+00 E= 3.088469D+00
MO Center= -1.1D+00, 7.5D-01, 1.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.881686 1 O s 300 5.941586 11 O s
126 4.510753 5 C s 157 -3.729326 6 C py
14 -3.545800 1 O s 101 -3.492123 4 C s
43 3.425228 2 C s 213 -3.081167 8 N s
127 -3.039581 5 C px 155 -2.749743 6 C s
Vector 246 Occ=0.000000D+00 E= 3.145026D+00
MO Center= 7.8D-01, -1.3D+00, -2.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.694477 8 N s 242 7.274102 9 O s
246 -7.055736 9 O s 271 5.714308 10 O s
275 -5.014862 10 O s 161 3.441461 6 C py
155 2.868480 6 C s 160 -2.609788 6 C px
157 2.472035 6 C py 351 -2.279148 15 H s
Vector 247 Occ=0.000000D+00 E= 3.165577D+00
MO Center= -3.8D-01, 1.0D+00, 7.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.205492 9 O s 300 -2.719573 11 O s
217 -2.351437 8 N s 68 2.326492 3 C s
242 -2.296345 9 O s 10 -1.981052 1 O s
275 -1.882357 10 O s 155 1.839388 6 C s
271 1.557548 10 O s 40 -1.499753 2 C px
Vector 248 Occ=0.000000D+00 E= 3.167214D+00
MO Center= 7.1D-01, -1.2D+00, -7.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.737150 10 O s 246 -9.426774 9 O s
271 -8.212412 10 O s 242 7.467087 9 O s
97 5.055975 4 C s 218 5.054404 8 N px
220 -4.495570 8 N pz 300 -4.090254 11 O s
155 3.607433 6 C s 219 3.331143 8 N py
Vector 249 Occ=0.000000D+00 E= 3.177508D+00
MO Center= 2.0D-01, 3.6D-01, 4.9D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.626615 7 C s 300 10.224787 11 O s
97 -9.893660 4 C s 68 9.450374 3 C s
155 -8.305768 6 C s 10 -6.059902 1 O s
127 -5.789150 5 C px 126 5.512489 5 C s
275 5.110086 10 O s 271 -4.765514 10 O s
Vector 250 Occ=0.000000D+00 E= 3.210785D+00
MO Center= -1.4D-01, 4.7D-01, -6.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.861189 9 O s 242 -5.371339 9 O s
10 5.067517 1 O s 275 -3.966808 10 O s
300 3.445588 11 O s 218 -3.039390 8 N px
126 2.985479 5 C s 217 -2.676466 8 N s
40 2.571725 2 C px 43 2.516831 2 C s
Vector 251 Occ=0.000000D+00 E= 3.216166D+00
MO Center= -6.6D-01, 6.6D-01, 1.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 3.838561 10 O s 246 -2.912953 9 O s
126 -2.252608 5 C s 300 -2.198038 11 O s
271 -1.978315 10 O s 218 1.848912 8 N px
242 1.509969 9 O s 127 1.489963 5 C px
220 -1.477612 8 N pz 97 1.452399 4 C s
Vector 252 Occ=0.000000D+00 E= 3.241359D+00
MO Center= -4.1D-01, 2.1D-01, 6.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.847186 3 C s 130 -5.487005 5 C s
102 4.655950 4 C px 132 -3.815877 5 C py
73 3.732287 3 C px 43 3.192755 2 C s
44 -2.679976 2 C px 103 -2.553838 4 C py
159 -2.228274 6 C s 14 -2.167111 1 O s
Vector 253 Occ=0.000000D+00 E= 3.243971D+00
MO Center= -3.8D-01, 1.0D+00, 6.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.459840 3 C s 184 2.235849 7 C s
97 -1.854350 4 C s 130 -1.738578 5 C s
155 -1.621442 6 C s 43 1.602724 2 C s
102 1.498406 4 C px 73 1.416841 3 C px
103 -1.363200 4 C py 101 -1.201832 4 C s
Vector 254 Occ=0.000000D+00 E= 3.256361D+00
MO Center= 7.6D-02, 9.3D-01, 1.9D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.760970 3 C s 300 4.313860 11 O s
101 3.924214 4 C s 43 -3.758032 2 C s
155 -3.420504 6 C s 97 -3.173459 4 C s
103 3.041937 4 C py 72 -2.874735 3 C s
40 -2.806249 2 C px 74 -2.576978 3 C py
Vector 255 Occ=0.000000D+00 E= 3.270840D+00
MO Center= -2.0D-01, 6.5D-01, 3.1D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.034598 6 C s 97 -1.967854 4 C s
242 1.971528 9 O s 184 1.672190 7 C s
68 -1.269953 3 C s 128 1.141746 5 C py
72 1.124514 3 C s 41 1.014539 2 C py
213 -1.013672 8 N s 246 -0.952085 9 O s
Vector 256 Occ=0.000000D+00 E= 3.292064D+00
MO Center= -4.1D-01, 6.0D-01, 8.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.876904 4 C s 184 -4.921330 7 C s
155 -4.848277 6 C s 217 4.524898 8 N s
101 -4.410376 4 C s 43 3.169496 2 C s
68 3.095820 3 C s 275 -3.082890 10 O s
72 -2.816723 3 C s 271 2.573568 10 O s
Vector 257 Occ=0.000000D+00 E= 3.296686D+00
MO Center= -5.0D-01, 1.3D+00, 7.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.855295 1 O s 184 -5.555660 7 C s
40 4.354319 2 C px 39 4.158493 2 C s
300 2.648413 11 O s 331 -2.593787 13 H s
127 -2.474281 5 C px 246 -2.451093 9 O s
242 2.357427 9 O s 97 2.301764 4 C s
Vector 258 Occ=0.000000D+00 E= 3.311827D+00
MO Center= -7.1D-01, 4.8D-01, 1.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.692024 3 C s 97 -4.815258 4 C s
101 4.439019 4 C s 155 4.224137 6 C s
126 4.158782 5 C s 99 3.728146 4 C py
184 -3.570855 7 C s 130 -3.429807 5 C s
132 -3.416637 5 C py 300 2.607099 11 O s
Vector 259 Occ=0.000000D+00 E= 3.330855D+00
MO Center= -4.2D-01, 7.7D-01, 6.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.399958 3 C s 157 -2.099680 6 C py
271 2.095579 10 O s 127 -1.862825 5 C px
130 -1.850871 5 C s 40 1.776587 2 C px
214 1.759516 8 N px 10 1.741944 1 O s
39 1.746786 2 C s 126 1.708190 5 C s
Vector 260 Occ=0.000000D+00 E= 3.355922D+00
MO Center= -1.0D+00, 1.1D+00, 1.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -5.303422 7 C s 39 5.234167 2 C s
126 -4.489562 5 C s 10 4.418645 1 O s
186 -3.834639 7 C py 155 3.540417 6 C s
72 -3.267732 3 C s 351 -3.205832 15 H s
157 2.942248 6 C py 40 2.670478 2 C px
Vector 261 Occ=0.000000D+00 E= 3.380394D+00
MO Center= -1.7D-01, 7.2D-01, 4.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.669172 3 C s 101 8.052822 4 C s
130 -6.020441 5 C s 43 -5.239881 2 C s
132 -4.901308 5 C py 159 -4.334702 6 C s
45 -3.943837 2 C py 188 -3.260388 7 C s
189 3.248018 7 C px 160 -3.201447 6 C px
Vector 262 Occ=0.000000D+00 E= 3.395644D+00
MO Center= 1.3D-01, 2.6D-01, -1.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.028907 5 C s 39 -4.874435 2 C s
72 -4.678593 3 C s 68 3.986643 3 C s
97 -3.824750 4 C s 217 -3.772902 8 N s
130 3.540432 5 C s 132 3.323647 5 C py
186 3.227442 7 C py 159 2.759802 6 C s
Vector 263 Occ=0.000000D+00 E= 3.427566D+00
MO Center= -6.8D-01, 6.4D-01, 8.7D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.663665 2 C s 127 6.160289 5 C px
155 5.796563 6 C s 68 -5.392519 3 C s
184 -5.058677 7 C s 97 4.596721 4 C s
157 4.237407 6 C py 300 -3.838932 11 O s
126 -3.568566 5 C s 156 -3.131346 6 C px
Vector 264 Occ=0.000000D+00 E= 3.451494D+00
MO Center= -1.3D-01, 1.1D+00, 4.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.719920 3 C s 97 -1.671501 4 C s
39 -1.486384 2 C s 126 1.075281 5 C s
115 0.974317 4 C dyz 184 0.931733 7 C s
84 0.837057 3 C dxz 100 -0.835344 4 C pz
40 -0.831143 2 C px 70 -0.834013 3 C py
Vector 265 Occ=0.000000D+00 E= 3.469852D+00
MO Center= -6.5D-01, 6.1D-01, 1.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.195634 3 C s 97 4.084410 4 C s
39 4.053024 2 C s 184 -3.881328 7 C s
155 3.745567 6 C s 126 -3.636730 5 C s
127 2.701321 5 C px 271 2.669524 10 O s
217 2.524136 8 N s 99 -2.279658 4 C py
Vector 266 Occ=0.000000D+00 E= 3.475830D+00
MO Center= -2.9D-01, 7.0D-01, 5.1D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.834330 2 C s 184 -2.418126 7 C s
101 2.154641 4 C s 10 -1.915722 1 O s
72 1.808010 3 C s 97 -1.677097 4 C s
126 1.610078 5 C s 300 -1.500178 11 O s
43 -1.453273 2 C s 170 -1.418263 6 C dxy
Vector 267 Occ=0.000000D+00 E= 3.484754D+00
MO Center= -1.9D-01, 6.4D-01, 2.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -13.080726 3 C s 39 12.016873 2 C s
97 11.657992 4 C s 126 -10.908019 5 C s
155 9.676428 6 C s 184 -8.512893 7 C s
40 5.523943 2 C px 70 5.429830 3 C py
99 -4.592023 4 C py 186 -4.549658 7 C py
Vector 268 Occ=0.000000D+00 E= 3.492814D+00
MO Center= -5.8D-01, 6.2D-01, 9.0D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.727677 2 C s 68 -4.128530 3 C s
184 -4.056358 7 C s 97 3.372332 4 C s
155 2.948424 6 C s 126 -2.614867 5 C s
40 2.160125 2 C px 70 1.913552 3 C py
186 -1.632924 7 C py 99 -1.380535 4 C py
Vector 269 Occ=0.000000D+00 E= 3.501890D+00
MO Center= -4.8D-01, 6.7D-01, 6.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.363934 2 C s 68 -13.861344 3 C s
126 -12.141192 5 C s 97 11.408967 4 C s
184 -11.193532 7 C s 155 10.831095 6 C s
186 -5.864595 7 C py 40 5.647271 2 C px
70 5.571807 3 C py 127 4.750433 5 C px
Vector 270 Occ=0.000000D+00 E= 3.564595D+00
MO Center= -2.1D-01, 7.6D-01, 3.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.505576 2 C s 68 -4.770738 3 C s
184 -2.789499 7 C s 70 2.751755 3 C py
40 2.735475 2 C px 72 2.549072 3 C s
128 2.343379 5 C py 141 -2.090119 5 C dxy
93 -2.078840 4 C s 102 1.816396 4 C px
Vector 271 Occ=0.000000D+00 E= 3.599496D+00
MO Center= -3.3D-01, 6.1D-01, 6.5D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.197303 5 C s 97 -4.629193 4 C s
155 -4.008204 6 C s 68 2.328369 3 C s
157 -2.251774 6 C py 186 2.101208 7 C py
127 -1.889380 5 C px 198 -1.896769 7 C dxx
142 -1.762913 5 C dxz 173 -1.696903 6 C dyz
Vector 272 Occ=0.000000D+00 E= 3.615474D+00
MO Center= -4.2D-01, 1.0D+00, 7.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.817021 5 C s 155 -4.697431 6 C s
184 4.396136 7 C s 97 -3.772424 4 C s
39 -3.356367 2 C s 68 2.961002 3 C s
127 -2.335741 5 C px 331 2.273981 13 H s
99 2.217802 4 C py 341 -2.179660 14 H s
Vector 273 Occ=0.000000D+00 E= 3.629885D+00
MO Center= -4.0D-01, 6.7D-01, 8.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.253758 6 C s 184 -3.574441 7 C s
126 -3.464316 5 C s 156 -3.404163 6 C px
185 -3.355752 7 C px 331 -3.061892 13 H s
114 -3.030120 4 C dyy 85 2.909213 3 C dyy
341 2.675122 14 H s 97 2.393069 4 C s
Vector 274 Occ=0.000000D+00 E= 3.641320D+00
MO Center= -3.6D-01, 1.3D+00, 6.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.686117 6 C s 184 -6.491209 7 C s
126 -6.319143 5 C s 97 6.053666 4 C s
99 -4.732464 4 C py 39 4.541037 2 C s
68 -4.373821 3 C s 40 4.318004 2 C px
127 4.209316 5 C px 70 3.991033 3 C py
Vector 275 Occ=0.000000D+00 E= 3.684786D+00
MO Center= -6.7D-01, 5.9D-01, 1.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.425292 5 C s 157 -5.298457 6 C py
127 -4.612009 5 C px 97 -3.851442 4 C s
155 -3.432801 6 C s 54 -2.987295 2 C dxy
300 2.934509 11 O s 217 -2.776124 8 N s
141 2.343988 5 C dxy 213 -2.265239 8 N s
Vector 276 Occ=0.000000D+00 E= 3.697130D+00
MO Center= -1.2D+00, 1.4D+00, 1.9D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.108949 6 C s 126 -1.571795 5 C s
127 1.501411 5 C px 97 1.110633 4 C s
54 1.068780 2 C dxy 300 -1.038102 11 O s
184 -0.918945 7 C s 326 0.922393 12 H pz
161 0.847579 6 C py 160 -0.839148 6 C px
Vector 277 Occ=0.000000D+00 E= 3.742557D+00
MO Center= 4.4D-01, 1.2D+00, -2.5D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.830590 6 C s 184 -1.534874 7 C s
39 1.511399 2 C s 126 -1.373376 5 C s
144 1.337542 5 C dyz 68 -1.315082 3 C s
57 -1.266706 2 C dyz 97 1.189608 4 C s
173 0.980378 6 C dyz 171 0.959034 6 C dxz
Vector 278 Occ=0.000000D+00 E= 3.750720D+00
MO Center= 1.7D-01, -2.0D-01, -2.9D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.227984 3 C s 102 3.010065 4 C px
54 -2.932931 2 C dxy 132 -2.363839 5 C py
130 -2.229242 5 C s 69 -2.184294 3 C px
41 -1.972662 2 C py 43 1.864143 2 C s
111 1.869053 4 C dxx 141 -1.740829 5 C dxy
Vector 279 Occ=0.000000D+00 E= 3.827027D+00
MO Center= -2.2D-01, 4.3D-01, 2.5D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 17.468421 6 C s 126 -17.201987 5 C s
39 16.832835 2 C s 184 -16.448855 7 C s
97 14.462073 4 C s 68 -14.217288 3 C s
40 6.226051 2 C px 127 5.747065 5 C px
70 5.586898 3 C py 99 -5.592751 4 C py
Vector 280 Occ=0.000000D+00 E= 3.839993D+00
MO Center= -3.5D-01, 2.6D+00, 7.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -1.627847 5 C s 155 1.618377 6 C s
39 1.511391 2 C s 184 -1.343398 7 C s
68 -1.312395 3 C s 97 1.136928 4 C s
275 -0.848908 10 O s 346 0.817347 14 H pz
336 0.778323 13 H pz 349 -0.680871 14 H pz
Vector 281 Occ=0.000000D+00 E= 3.854980D+00
MO Center= 4.7D-02, 4.0D-01, 4.8D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -11.008138 6 C s 126 10.940855 5 C s
39 -9.603126 2 C s 68 8.874474 3 C s
184 8.723484 7 C s 97 -8.351650 4 C s
127 -5.686637 5 C px 157 -4.970095 6 C py
112 -4.830651 4 C dxy 72 4.785651 3 C s
Vector 282 Occ=0.000000D+00 E= 3.886595D+00
MO Center= -7.5D-01, 2.0D+00, 1.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.023932 2 C s 101 -0.998122 4 C s
336 0.797994 13 H pz 86 0.755667 3 C dyz
339 -0.745908 13 H pz 346 -0.656434 14 H pz
349 0.624576 14 H pz 73 0.584206 3 C px
80 -0.580988 3 C dyz 97 0.563326 4 C s
Vector 283 Occ=0.000000D+00 E= 3.899930D+00
MO Center= -2.2D-01, 3.4D-01, 5.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.753889 5 C s 101 -3.051735 4 C s
83 -2.805084 3 C dxy 155 -2.764569 6 C s
39 -2.629778 2 C s 112 -2.531301 4 C dxy
72 -2.435721 3 C s 43 2.352436 2 C s
199 2.112024 7 C dxy 300 1.918177 11 O s
Vector 284 Occ=0.000000D+00 E= 3.908082D+00
MO Center= -9.9D-02, 6.3D-01, 6.3D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.523639 4 C s 43 -2.956624 2 C s
83 2.450086 3 C dxy 72 2.128419 3 C s
112 1.835235 4 C dxy 199 -1.832102 7 C dxy
45 -1.672257 2 C py 126 -1.639733 5 C s
97 -1.564395 4 C s 300 -1.485203 11 O s
Vector 285 Occ=0.000000D+00 E= 3.915135D+00
MO Center= -1.7D+00, 1.2D+00, 2.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.491678 3 C s 101 5.914338 4 C s
130 -5.180576 5 C s 132 -3.728872 5 C py
43 -3.644301 2 C s 159 -3.486502 6 C s
184 3.421106 7 C s 10 -2.551768 1 O s
188 -2.442083 7 C s 39 -2.399169 2 C s
Vector 286 Occ=0.000000D+00 E= 3.961736D+00
MO Center= -9.7D-01, 9.1D-01, 1.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.053801 3 C s 184 5.216744 7 C s
39 -4.927667 2 C s 97 -4.494340 4 C s
155 -4.411138 6 C s 64 -4.247144 3 C s
331 3.593818 13 H s 82 -2.842261 3 C dxx
70 -2.794419 3 C py 85 -2.789001 3 C dyy
Vector 287 Occ=0.000000D+00 E= 3.975813D+00
MO Center= -4.4D-01, 9.2D-01, 7.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.307955 7 C s 97 -4.475282 4 C s
341 -3.464446 14 H s 180 -3.321005 7 C s
351 3.047484 15 H s 155 -2.844814 6 C s
93 2.816169 4 C s 112 2.776288 4 C dxy
114 2.636233 4 C dyy 201 -2.614289 7 C dyy
Vector 288 Occ=0.000000D+00 E= 4.012931D+00
MO Center= -3.0D-01, 8.8D-01, 6.5D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.970177 5 C s 155 -6.702564 6 C s
83 3.403459 3 C dxy 97 -3.384723 4 C s
72 3.362840 3 C s 68 2.854646 3 C s
331 2.848930 13 H s 157 -2.602992 6 C py
127 -2.257644 5 C px 53 2.233615 2 C dxx
Vector 289 Occ=0.000000D+00 E= 4.036874D+00
MO Center= -2.3D-01, 6.6D-01, 4.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.223658 4 C s 68 -5.970212 3 C s
126 -4.827818 5 C s 43 4.743966 2 C s
351 4.013609 15 H s 341 3.855045 14 H s
101 -3.662520 4 C s 114 -3.540145 4 C dyy
112 -3.431957 4 C dxy 331 -3.437995 13 H s
Vector 290 Occ=0.000000D+00 E= 4.072239D+00
MO Center= -1.2D+00, 6.4D-01, 1.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.583855 2 C s 101 -4.575621 4 C s
73 3.348668 3 C px 155 3.229569 6 C s
39 -2.532337 2 C s 45 2.197384 2 C py
102 2.044940 4 C px 130 -1.689227 5 C s
170 -1.660191 6 C dxy 184 1.613555 7 C s
Vector 291 Occ=0.000000D+00 E= 4.118855D+00
MO Center= -2.9D-01, 1.2D+00, 6.3D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -8.594726 3 C s 39 8.193232 2 C s
184 -3.646471 7 C s 35 -3.043708 2 C s
72 2.934675 3 C s 40 2.789293 2 C px
83 2.264953 3 C dxy 97 2.222727 4 C s
56 -2.101060 2 C dyy 70 2.053972 3 C py
Vector 292 Occ=0.000000D+00 E= 4.144183D+00
MO Center= 6.2D-01, 8.6D-01, -4.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.419290 3 C s 130 -4.578142 5 C s
102 4.251977 4 C px 43 3.583364 2 C s
68 3.560577 3 C s 73 3.119973 3 C px
132 -2.812452 5 C py 70 -2.642003 3 C py
40 -2.431280 2 C px 41 -2.336748 2 C py
Vector 293 Occ=0.000000D+00 E= 4.148919D+00
MO Center= 3.3D-01, 1.0D+00, -1.3D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -7.780285 4 C s 68 7.664666 3 C s
101 -5.960810 4 C s 43 5.538349 2 C s
39 -5.100231 2 C s 184 4.543738 7 C s
64 -4.365886 3 C s 126 3.800990 5 C s
93 3.732914 4 C s 180 -3.530786 7 C s
Vector 294 Occ=0.000000D+00 E= 4.190369D+00
MO Center= -2.6D-01, 5.5D-01, 5.9D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.660000 4 C s 43 6.188811 2 C s
101 -5.917777 4 C s 112 5.052755 4 C dxy
126 -4.550211 5 C s 155 -3.962701 6 C s
341 -3.821274 14 H s 184 3.746857 7 C s
73 3.692989 3 C px 83 3.591880 3 C dxy
Vector 295 Occ=0.000000D+00 E= 4.209518D+00
MO Center= -9.4D-01, 2.0D+00, 1.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -6.248210 6 C s 98 6.121946 4 C px
69 5.514430 3 C px 97 -5.177853 4 C s
128 -4.675685 5 C py 68 4.365136 3 C s
10 -3.362725 1 O s 126 3.038559 5 C s
101 2.875557 4 C s 93 2.662152 4 C s
Vector 296 Occ=0.000000D+00 E= 4.227464D+00
MO Center= -6.7D-01, 1.3D+00, 9.9D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.747813 7 C s 41 5.208634 2 C py
69 4.229651 3 C px 98 3.846952 4 C px
300 3.030848 11 O s 39 -2.851944 2 C s
127 -2.766683 5 C px 186 2.503707 7 C py
155 -2.387210 6 C s 157 -2.141116 6 C py
Vector 297 Occ=0.000000D+00 E= 4.297770D+00
MO Center= -2.4D-02, -1.7D-01, 1.0D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.482848 2 C dyy 127 3.428364 5 C px
97 2.910191 4 C s 156 -2.777007 6 C px
199 2.580366 7 C dxy 126 -2.249337 5 C s
35 2.106389 2 C s 155 2.090731 6 C s
39 -2.070716 2 C s 198 -2.059455 7 C dxx
Vector 298 Occ=0.000000D+00 E= 4.385668D+00
MO Center= -5.1D-01, -6.3D-01, 7.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 7.911337 6 C px 185 7.636341 7 C px
128 6.870364 5 C py 41 -6.520157 2 C py
72 5.191108 3 C s 130 -4.233120 5 C s
69 -4.058241 3 C px 155 -3.950669 6 C s
98 -3.774231 4 C px 43 3.596318 2 C s
Vector 299 Occ=0.000000D+00 E= 4.486859D+00
MO Center= -1.8D-01, 5.8D-01, 2.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 -6.768020 5 C dyy 170 6.700714 6 C dxy
56 6.542179 2 C dyy 199 5.902000 7 C dxy
126 5.809067 5 C s 93 5.701439 4 C s
64 -5.662148 3 C s 169 5.577302 6 C dxx
39 -5.348414 2 C s 111 5.341553 4 C dxx
Vector 300 Occ=0.000000D+00 E= 4.543824D+00
MO Center= -4.0D-01, 4.4D-01, 6.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.215171 7 C s 331 4.444445 13 H s
199 4.401866 7 C dxy 351 -4.362028 15 H s
39 -3.537597 2 C s 126 3.479813 5 C s
170 3.077561 6 C dxy 97 -3.031505 4 C s
83 2.783404 3 C dxy 85 -2.782921 3 C dyy
Vector 301 Occ=0.000000D+00 E= 4.623511D+00
MO Center= 4.6D-01, -3.8D-01, -7.1D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.257303 4 C dxy 97 3.163238 4 C s
213 2.864463 8 N s 341 -2.324316 14 H s
169 -2.128541 6 C dxx 180 2.112799 7 C s
143 2.044064 5 C dyy 184 -2.015756 7 C s
198 1.872101 7 C dxx 172 -1.664007 6 C dyy
Vector 302 Occ=0.000000D+00 E= 4.694923D+00
MO Center= -6.3D-02, 4.1D-01, 3.2D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.255106 4 C s 184 -3.382458 7 C s
68 -3.276364 3 C s 127 3.251129 5 C px
341 -3.161421 14 H s 112 2.846500 4 C dxy
331 2.773214 13 H s 155 2.695430 6 C s
40 2.601797 2 C px 114 2.612905 4 C dyy
Vector 303 Occ=0.000000D+00 E= 4.758687D+00
MO Center= 2.6D-01, -5.6D-01, -4.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.145293 5 C s 184 4.016843 7 C s
213 -4.027232 8 N s 157 -3.072711 6 C py
97 -2.721660 4 C s 39 -2.433442 2 C s
68 2.152563 3 C s 127 -1.994041 5 C px
186 1.996921 7 C py 43 1.785813 2 C s
Vector 304 Occ=0.000000D+00 E= 4.791480D+00
MO Center= 9.0D-01, -1.7D+00, -1.4D-01, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.358904 7 C s 156 3.296819 6 C px
126 -2.560236 5 C s 128 2.060202 5 C py
185 1.939546 7 C px 39 -1.924372 2 C s
225 1.571555 8 N dyz 231 -1.512779 8 N dyz
40 -1.397019 2 C px 157 1.325659 6 C py
Vector 305 Occ=0.000000D+00 E= 4.822149D+00
MO Center= 7.1D-02, 9.7D-04, -1.3D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 3.018616 7 C dxy 43 2.920326 2 C s
170 2.733061 6 C dxy 102 2.541044 4 C px
72 2.305944 3 C s 351 -1.952684 15 H s
101 -1.743786 4 C s 132 -1.748627 5 C py
39 1.705513 2 C s 41 -1.693691 2 C py
Vector 306 Occ=0.000000D+00 E= 4.880505D+00
MO Center= 3.5D-01, -3.6D-01, -5.5D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.284662 3 C s 126 1.138219 5 C s
130 -0.973095 5 C s 155 -0.930783 6 C s
102 0.909966 4 C px 299 0.903003 11 O pz
133 -0.823209 5 C pz 9 0.808190 1 O pz
68 0.788412 3 C s 295 -0.724280 11 O pz
Vector 307 Occ=0.000000D+00 E= 4.911889D+00
MO Center= -1.9D+00, 2.5D-01, 2.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.351093 1 O pz 275 1.309845 10 O s
72 -1.245069 3 C s 246 -1.212263 9 O s
5 -1.072609 1 O pz 218 1.060883 8 N px
46 -1.009853 2 C pz 13 -0.981682 1 O pz
132 0.861288 5 C py 102 -0.832128 4 C px
Vector 308 Occ=0.000000D+00 E= 4.925249D+00
MO Center= 8.4D-01, -1.9D+00, 1.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.539469 2 C s 132 -1.529147 5 C py
102 1.491640 4 C px 217 1.419493 8 N s
72 1.404975 3 C s 275 -1.402815 10 O s
161 1.394554 6 C py 101 -1.291606 4 C s
126 1.294711 5 C s 73 1.206604 3 C px
Vector 309 Occ=0.000000D+00 E= 4.928207D+00
MO Center= 1.4D+00, -1.6D+00, -3.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.598783 3 C s 217 3.296507 8 N s
130 -3.123295 5 C s 246 -2.552479 9 O s
160 -2.429498 6 C px 159 -1.998588 6 C s
161 1.910272 6 C py 132 -1.845126 5 C py
184 1.704605 7 C s 218 1.632664 8 N px
Vector 310 Occ=0.000000D+00 E= 4.949552D+00
MO Center= 1.5D+00, -1.2D+00, -4.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.700268 3 C s 101 3.182074 4 C s
130 -3.006810 5 C s 132 -2.284880 5 C py
159 -2.251078 6 C s 275 -2.062311 10 O s
43 -1.984761 2 C s 217 1.875611 8 N s
45 -1.752376 2 C py 188 -1.673352 7 C s
Vector 311 Occ=0.000000D+00 E= 4.982256D+00
MO Center= -9.6D-01, -1.6D-01, 1.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.168340 2 C s 101 -1.805161 4 C s
54 1.789054 2 C dxy 64 -1.532302 3 C s
190 -1.461479 7 C py 182 1.411925 7 C py
73 1.379988 3 C px 85 -1.337734 3 C dyy
37 1.301824 2 C py 102 1.298855 4 C px
Vector 312 Occ=0.000000D+00 E= 5.011670D+00
MO Center= 7.4D-01, -9.1D-01, -1.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -3.439562 8 N s 170 3.377373 6 C dxy
213 2.316662 8 N s 199 2.105249 7 C dxy
83 -2.077512 3 C dxy 157 2.062107 6 C py
246 1.922515 9 O s 72 1.876360 3 C s
43 1.837743 2 C s 351 -1.715753 15 H s
Vector 313 Occ=0.000000D+00 E= 5.021240D+00
MO Center= -1.7D-01, 1.1D+00, 4.5D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.623667 3 C dxy 112 2.577698 4 C dxy
72 2.490628 3 C s 184 -2.093721 7 C s
130 -2.008151 5 C s 102 1.935030 4 C px
341 -1.809630 14 H s 331 1.771224 13 H s
132 -1.753730 5 C py 85 -1.698578 3 C dyy
Vector 314 Occ=0.000000D+00 E= 5.146481D+00
MO Center= 4.4D-02, 5.3D-01, -1.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 3.439466 6 C dxy 213 -3.216222 8 N s
141 -3.161369 5 C dxy 124 3.077014 5 C py
184 2.721176 7 C s 126 2.625788 5 C s
155 -2.608041 6 C s 199 2.538706 7 C dxy
156 2.292781 6 C px 128 2.175802 5 C py
Vector 315 Occ=0.000000D+00 E= 5.172714D+00
MO Center= 2.1D-01, -8.3D-01, -4.0D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.785616 8 N s 126 -4.277005 5 C s
184 -3.603252 7 C s 217 -3.473274 8 N s
169 -3.379208 6 C dxx 155 3.314087 6 C s
151 -3.053739 6 C s 157 2.869714 6 C py
97 2.647960 4 C s 170 -2.598366 6 C dxy
Vector 316 Occ=0.000000D+00 E= 5.345476D+00
MO Center= 1.1D+00, -1.8D+00, -2.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.645393 5 C s 157 -3.516589 6 C py
213 -3.368537 8 N s 228 3.202041 8 N dxy
155 -2.859389 6 C s 184 2.780205 7 C s
215 -2.716380 8 N py 156 1.970458 6 C px
151 1.906368 6 C s 172 1.757174 6 C dyy
Vector 317 Occ=0.000000D+00 E= 5.377455D+00
MO Center= 7.9D-01, -1.8D+00, -6.9D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -2.700643 7 C s 170 2.587210 6 C dxy
169 -2.275845 6 C dxx 101 -1.869996 4 C s
180 1.840497 7 C s 230 1.848811 8 N dyy
127 1.810488 5 C px 43 1.722418 2 C s
227 -1.720116 8 N dxx 155 1.574623 6 C s
Vector 318 Occ=0.000000D+00 E= 5.588773D+00
MO Center= -2.0D+00, 8.5D-01, 2.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.489883 7 C s 40 -2.129735 2 C px
53 -1.932312 2 C dxx 83 -1.547433 3 C dxy
199 1.539947 7 C dxy 8 1.502375 1 O py
39 -1.258988 2 C s 331 -1.258251 13 H s
68 1.151512 3 C s 127 1.117177 5 C px
Vector 319 Occ=0.000000D+00 E= 5.662308D+00
MO Center= 1.1D+00, 8.4D-01, -1.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.882835 6 C s 184 -5.863708 7 C s
126 -4.313238 5 C s 157 3.826322 6 C py
127 3.717301 5 C px 97 3.501248 4 C s
39 3.152701 2 C s 186 -3.085387 7 C py
68 -2.953876 3 C s 170 -2.678888 6 C dxy
Vector 320 Occ=0.000000D+00 E= 6.013245D+00
MO Center= -8.5D-01, 7.4D-01, 1.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.277257 3 C s 101 3.625265 4 C s
130 -2.886166 5 C s 43 -2.633529 2 C s
155 -2.264900 6 C s 132 -2.077396 5 C py
45 -1.923152 2 C py 127 -1.927845 5 C px
97 -1.864016 4 C s 213 -1.806992 8 N s
Vector 321 Occ=0.000000D+00 E= 6.078884D+00
MO Center= -9.7D-02, 5.1D-01, 1.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.115731 3 C s 112 -3.020858 4 C dxy
97 -3.005555 4 C s 83 -2.968297 3 C dxy
199 2.579185 7 C dxy 56 2.414902 2 C dyy
184 2.420312 7 C s 143 -2.275084 5 C dyy
170 2.250371 6 C dxy 155 -1.914100 6 C s
Vector 322 Occ=0.000000D+00 E= 6.097877D+00
MO Center= 1.1D+00, -1.6D+00, -1.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.903010 4 C s 184 -2.704835 7 C s
170 -2.598022 6 C dxy 155 2.485827 6 C s
143 2.414906 5 C dyy 126 -2.402134 5 C s
68 -2.202951 3 C s 39 2.100561 2 C s
213 -1.969213 8 N s 112 1.864022 4 C dxy
Vector 323 Occ=0.000000D+00 E= 6.268381D+00
MO Center= 1.1D+00, -2.1D+00, -2.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 1.753379 8 N px 212 -1.520516 8 N pz
246 -1.323295 9 O s 258 1.317449 9 O dxz
275 1.297308 10 O s 239 1.290346 9 O px
269 1.018028 10 O py 228 -0.987829 8 N dxy
231 0.971557 8 N dyz 289 -0.958334 10 O dyz
Vector 324 Occ=0.000000D+00 E= 6.625739D+00
MO Center= 1.0D+00, -2.3D+00, -6.3D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.308222 7 C s 157 -1.250192 6 C py
126 1.204598 5 C s 39 -1.176592 2 C s
213 -1.157357 8 N s 254 -0.808723 9 O dyz
186 0.789054 7 C py 217 -0.760182 8 N s
127 -0.741696 5 C px 251 -0.735801 9 O dxy
Vector 325 Occ=0.000000D+00 E= 6.663980D+00
MO Center= 1.3D+00, -2.1D+00, -3.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.573738 3 C s 130 -1.307077 5 C s
254 -1.190355 9 O dyz 156 1.146589 6 C px
126 -0.973634 5 C s 184 0.934658 7 C s
102 0.879370 4 C px 132 -0.875797 5 C py
251 -0.868947 9 O dxy 73 0.788899 3 C px
Vector 326 Occ=0.000000D+00 E= 6.704026D+00
MO Center= 1.3D+00, -2.1D+00, -3.3D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.757637 8 N s 213 1.220608 8 N s
157 1.159838 6 C py 72 -1.119581 3 C s
156 -0.991905 6 C px 155 -0.790948 6 C s
184 -0.784294 7 C s 161 0.748700 6 C py
253 -0.736199 9 O dyy 281 0.732790 10 O dxz
Vector 327 Occ=0.000000D+00 E= 6.713631D+00
MO Center= 1.0D+00, -2.2D+00, -9.6D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.240545 7 C s 39 -1.675038 2 C s
72 -1.161836 3 C s 214 -1.084281 8 N px
280 1.039009 10 O dxy 242 0.998928 9 O s
186 0.948081 7 C py 216 0.919336 8 N pz
126 -0.913929 5 C s 271 -0.903025 10 O s
Vector 328 Occ=0.000000D+00 E= 6.735358D+00
MO Center= -1.2D+00, 6.7D-01, 1.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.576623 1 O dyz 312 1.133536 11 O dyz
28 -0.955470 1 O dyz 318 -0.687783 11 O dyz
72 0.423279 3 C s 57 0.349803 2 C dyz
102 0.334851 4 C px 217 0.334919 8 N s
130 -0.328891 5 C s 132 -0.299440 5 C py
Vector 329 Occ=0.000000D+00 E= 6.755990D+00
MO Center= 4.1D-01, 7.1D-01, -4.0D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
312 1.563190 11 O dyz 22 -1.163235 1 O dyz
318 -0.973081 11 O dyz 72 0.749448 3 C s
28 0.721768 1 O dyz 130 -0.556371 5 C s
144 0.492287 5 C dyz 132 -0.462427 5 C py
102 0.443972 4 C px 57 -0.395602 2 C dyz
Vector 330 Occ=0.000000D+00 E= 6.800200D+00
MO Center= -1.9D+00, 7.2D-01, 2.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.704072 1 O dxz 26 -1.126761 1 O dxz
310 -0.911202 11 O dxz 55 -0.624135 2 C dxz
316 0.601408 11 O dxz 142 0.333245 5 C dxz
184 0.301964 7 C s 13 -0.270035 1 O pz
155 -0.243741 6 C s 18 0.222608 1 O dxx
Vector 331 Occ=0.000000D+00 E= 6.817953D+00
MO Center= 1.2D+00, -1.8D+00, -1.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.913217 2 C s 170 -0.869518 6 C dxy
283 -0.854228 10 O dyz 280 -0.782154 10 O dxy
184 -0.745540 7 C s 213 0.716110 8 N s
310 0.686861 11 O dxz 289 0.641967 10 O dyz
250 -0.594658 9 O dxx 199 -0.590683 7 C dxy
Vector 332 Occ=0.000000D+00 E= 6.822398D+00
MO Center= 1.1D+00, 2.9D-01, -1.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 1.570534 11 O dxz 316 -1.071230 11 O dxz
20 0.862719 1 O dxz 142 -0.740364 5 C dxz
26 -0.590785 1 O dxz 170 0.516390 6 C dxy
55 -0.389464 2 C dxz 173 -0.363881 6 C dyz
199 0.361973 7 C dxy 155 0.347673 6 C s
Vector 333 Occ=0.000000D+00 E= 6.861909D+00
MO Center= 1.1D+00, -2.2D+00, -1.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.282342 5 C s 156 -2.203253 6 C px
184 -1.885392 7 C s 128 -1.463138 5 C py
157 -1.460830 6 C py 72 1.109154 3 C s
185 -1.099230 7 C px 101 0.954408 4 C s
214 0.889500 8 N px 280 0.740846 10 O dxy
Vector 334 Occ=0.000000D+00 E= 6.907830D+00
MO Center= 1.2D+00, -2.2D+00, -2.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.863800 7 C s 156 1.486364 6 C px
251 -0.943787 9 O dxy 126 -0.894521 5 C s
128 0.865723 5 C py 281 -0.868505 10 O dxz
185 0.822760 7 C px 254 0.721372 9 O dyz
101 -0.709820 4 C s 39 -0.664168 2 C s
Vector 335 Occ=0.000000D+00 E= 7.047457D+00
MO Center= 1.2D+00, -2.2D+00, -2.0D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.388622 8 N s 157 1.874201 6 C py
215 1.782547 8 N py 184 -1.139247 7 C s
251 -1.099406 9 O dxy 126 -1.079770 5 C s
257 1.027636 9 O dxy 186 -0.956909 7 C py
156 -0.940145 6 C px 39 0.902410 2 C s
Vector 336 Occ=0.000000D+00 E= 7.104685D+00
MO Center= -1.5D+00, 7.0D-01, 2.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.065272 1 O s 101 -2.648586 4 C s
72 -2.512327 3 C s 300 2.115778 11 O s
54 1.893859 2 C dxy 43 1.817876 2 C s
12 1.661278 1 O py 184 -1.647546 7 C s
130 1.479504 5 C s 141 -1.350066 5 C dxy
Vector 337 Occ=0.000000D+00 E= 7.159633D+00
MO Center= 6.9D-01, 6.8D-01, -8.4D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.278644 11 O s 155 -3.466364 6 C s
72 -2.949463 3 C s 184 2.789641 7 C s
10 -2.428565 1 O s 141 -2.183422 5 C dxy
302 1.967689 11 O py 130 1.951669 5 C s
132 1.951611 5 C py 98 1.803086 4 C px
Vector 338 Occ=0.000000D+00 E= 7.238660D+00
MO Center= -1.3D+00, 3.4D-01, 1.0D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.654534 1 O s 72 -3.284646 3 C s
300 2.978851 11 O s 40 2.322729 2 C px
130 2.294640 5 C s 101 -2.235869 4 C s
213 -1.964624 8 N s 35 -1.938849 2 C s
242 1.805485 9 O s 53 -1.749747 2 C dxx
Vector 339 Occ=0.000000D+00 E= 7.241917D+00
MO Center= 1.0D+00, -2.0D+00, -5.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.983721 10 O s 242 -3.336301 9 O s
300 2.646540 11 O s 214 2.409808 8 N px
216 -1.939719 8 N pz 126 1.902147 5 C s
127 -1.628362 5 C px 273 1.496371 10 O py
97 -1.423688 4 C s 155 -1.401661 6 C s
Vector 340 Occ=0.000000D+00 E= 7.253780D+00
MO Center= 3.8D-01, 4.3D-01, -9.0D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.550266 11 O s 10 -4.135722 1 O s
68 3.842706 3 C s 97 -3.813830 4 C s
155 -3.811963 6 C s 184 3.684920 7 C s
39 -2.410449 2 C s 35 2.193367 2 C s
126 2.108100 5 C s 122 -2.091981 5 C s
Vector 341 Occ=0.000000D+00 E= 7.279968D+00
MO Center= 1.3D+00, -1.6D+00, -1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.207358 11 O s 127 -3.645228 5 C px
97 -3.362217 4 C s 126 3.207662 5 C s
157 -3.104125 6 C py 184 3.046428 7 C s
217 -3.055972 8 N s 271 -2.988738 10 O s
242 -2.675801 9 O s 215 -2.486988 8 N py
Vector 342 Occ=0.000000D+00 E= 7.357379D+00
MO Center= -1.7D+00, 7.0D-01, 2.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.143899 1 O px 40 1.907044 2 C px
127 -1.870250 5 C px 68 -1.841029 3 C s
53 -1.666764 2 C dxx 10 1.537332 1 O s
43 -1.469063 2 C s 97 -1.454219 4 C s
126 1.449921 5 C s 101 1.437161 4 C s
Vector 343 Occ=0.000000D+00 E= 7.374814D+00
MO Center= 9.1D-01, 5.9D-01, -1.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.268242 4 C s 68 -2.633107 3 C s
72 -2.549612 3 C s 127 2.279928 5 C px
43 -2.190707 2 C s 130 2.153378 5 C s
102 -2.092500 4 C px 301 2.085847 11 O px
184 -2.006078 7 C s 73 -1.801695 3 C px
Vector 344 Occ=0.000000D+00 E= 8.474862D+00
MO Center= -4.9D-01, 1.1D+00, 7.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.818089 3 C s 39 3.377774 2 C s
93 3.294892 4 C s 180 2.941473 7 C s
122 2.655802 5 C s 217 -2.464981 8 N s
35 2.437134 2 C s 126 2.397728 5 C s
97 2.380298 4 C s 155 2.341644 6 C s
Vector 345 Occ=0.000000D+00 E= 8.582166D+00
MO Center= -4.4D-01, 7.8D-01, 7.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.177358 2 C s 126 -4.038351 5 C s
93 -3.567755 4 C s 180 3.561650 7 C s
35 3.323824 2 C s 122 -3.176875 5 C s
52 -1.747020 2 C dzz 47 -1.735674 2 C dxx
140 1.729414 5 C dxx 50 -1.714652 2 C dyy
Vector 346 Occ=0.000000D+00 E= 8.588287D+00
MO Center= -2.9D-01, 5.7D-01, 4.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.100528 6 C s 155 3.822183 6 C s
64 -3.612525 3 C s 217 -2.892699 8 N s
180 2.748358 7 C s 68 -2.679181 3 C s
122 2.223503 5 C s 168 -2.005108 6 C dzz
163 -1.981353 6 C dxx 166 -1.983505 6 C dyy
Vector 347 Occ=0.000000D+00 E= 8.788370D+00
MO Center= -4.2D-01, 7.5D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.350529 5 C s 39 5.601649 2 C s
155 -4.508817 6 C s 68 -3.687497 3 C s
35 3.171423 2 C s 122 2.902167 5 C s
151 -2.309861 6 C s 53 -2.174840 2 C dxx
64 -2.175806 3 C s 97 -2.097973 4 C s
Vector 348 Occ=0.000000D+00 E= 8.806134D+00
MO Center= -4.1D-01, 8.6D-01, 7.1D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.715912 4 C s 184 5.398785 7 C s
68 -4.473423 3 C s 155 -3.975821 6 C s
180 3.153546 7 C s 93 3.102651 4 C s
43 2.686250 2 C s 64 -2.473841 3 C s
101 -2.365566 4 C s 151 -2.306173 6 C s
Vector 349 Occ=0.000000D+00 E= 8.929562D+00
MO Center= -4.6D-01, 6.9D-01, 7.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.719124 7 C s 39 7.548836 2 C s
155 7.517288 6 C s 126 -7.324734 5 C s
97 7.221452 4 C s 68 -7.058334 3 C s
180 -2.205553 7 C s 151 1.962130 6 C s
93 1.883251 4 C s 64 -1.843417 3 C s
Vector 350 Occ=0.000000D+00 E= 1.258496D+01
MO Center= 9.2D-01, -1.7D+00, -1.5D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.897572 8 N s 209 6.861603 8 N s
226 -3.235515 8 N dzz 221 -3.218744 8 N dxx
224 -3.228841 8 N dyy 227 -2.645144 8 N dxx
230 -2.617341 8 N dyy 232 -2.596900 8 N dzz
205 -1.849433 8 N s 217 -1.196540 8 N s
Vector 351 Occ=0.000000D+00 E= 1.759739D+01
MO Center= -1.8D+00, -7.5D-02, 2.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.301005 1 O s 10 5.612767 1 O s
267 -2.894854 10 O s 18 -2.749629 1 O dxx
21 -2.736376 1 O dyy 23 -2.747859 1 O dzz
217 -2.670219 8 N s 238 -2.612628 9 O s
271 -2.555561 10 O s 14 -2.484114 1 O s
Vector 352 Occ=0.000000D+00 E= 1.762664D+01
MO Center= -6.9D-02, -1.3D+00, -5.0D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.834643 8 N s 238 4.630177 9 O s
242 4.319659 9 O s 267 4.257669 10 O s
6 4.168719 1 O s 271 3.965286 10 O s
10 3.744619 1 O s 246 -3.483592 9 O s
72 3.266042 3 C s 275 -3.174256 10 O s
Vector 353 Occ=0.000000D+00 E= 1.765513D+01
MO Center= 2.2D+00, 5.7D-01, -2.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 7.254499 11 O s 300 7.108571 11 O s
126 3.871478 5 C s 155 -3.281589 6 C s
308 -3.211555 11 O dxx 313 -3.204530 11 O dzz
311 -3.185685 11 O dyy 97 -3.012402 4 C s
217 3.011873 8 N s 317 -2.758219 11 O dyy
Vector 354 Occ=0.000000D+00 E= 1.782415D+01
MO Center= 1.2D+00, -2.2D+00, -2.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.513497 9 O s 275 -6.511678 10 O s
242 -5.745510 9 O s 271 5.763254 10 O s
238 -5.239787 9 O s 267 5.235597 10 O s
218 -3.379959 8 N px 220 2.882455 8 N pz
250 2.349588 9 O dxx 253 2.342970 9 O dyy
Vector 355 Occ=0.000000D+00 E= 3.454476D+01
MO Center= -4.4D-01, 1.1D+00, 7.5D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.517311 4 C s 39 4.107176 2 C s
64 3.447233 3 C s 155 3.434570 6 C s
93 3.293247 4 C s 180 2.911385 7 C s
101 -2.844539 4 C s 43 2.689997 2 C s
217 -2.631059 8 N s 89 -2.504633 4 C s
Vector 356 Occ=0.000000D+00 E= 3.548561D+01
MO Center= -8.8D-01, 1.2D+00, 1.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.816565 3 C s 184 -5.594740 7 C s
97 -4.858880 4 C s 64 4.049552 3 C s
155 3.488490 6 C s 60 -3.362252 3 C s
43 -2.961069 2 C s 85 -2.809738 3 C dyy
180 -2.802388 7 C s 176 2.493687 7 C s
Vector 357 Occ=0.000000D+00 E= 3.563904D+01
MO Center= -7.1D-01, 1.2D+00, 1.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.952353 2 C s 97 -4.257905 4 C s
126 4.021351 5 C s 35 3.585683 2 C s
93 -3.327898 4 C s 31 -3.128413 2 C s
68 -2.995718 3 C s 53 -2.612632 2 C dxx
89 2.562280 4 C s 184 -2.333518 7 C s
Vector 358 Occ=0.000000D+00 E= 3.571212D+01
MO Center= 1.2D-01, 4.1D-01, -7.4D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.599263 5 C s 155 -5.344744 6 C s
180 -4.114445 7 C s 122 3.526853 5 C s
118 -3.069247 5 C s 93 2.784230 4 C s
176 2.607702 7 C s 143 -2.485433 5 C dyy
140 -2.449592 5 C dxx 145 -2.102380 5 C dzz
Vector 359 Occ=0.000000D+00 E= 3.587737D+01
MO Center= -2.7D-01, 2.3D-01, 3.7D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.092888 6 C s 39 -4.620349 2 C s
151 4.492349 6 C s 35 -3.407225 2 C s
147 -3.291974 6 C s 122 3.017524 5 C s
217 -2.769861 8 N s 172 -2.604482 6 C dyy
31 2.499759 2 C s 169 -2.120550 6 C dxx
Vector 360 Occ=0.000000D+00 E= 3.630196D+01
MO Center= -3.1D-01, 5.2D-01, 5.1D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.803250 6 C s 126 4.533767 5 C s
184 4.525136 7 C s 39 -3.709856 2 C s
97 -3.387073 4 C s 180 3.299553 7 C s
151 -3.208033 6 C s 122 2.900210 5 C s
68 2.825482 3 C s 93 -2.776917 4 C s
Vector 361 Occ=0.000000D+00 E= 5.060968D+01
MO Center= 9.2D-01, -1.7D+00, -1.5D-01, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.849991 8 N s 209 5.557824 8 N s
205 -4.501846 8 N s 230 -2.740901 8 N dyy
227 -2.716882 8 N dxx 204 2.647921 8 N s
226 -2.653983 8 N dzz 232 -2.657676 8 N dzz
221 -2.629657 8 N dxx 224 -2.631703 8 N dyy
Vector 362 Occ=0.000000D+00 E= 6.694657D+01
MO Center= 6.4D-01, -1.9D+00, -1.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.971965 8 N s 271 4.737450 10 O s
242 4.582300 9 O s 275 -3.907272 10 O s
246 -3.848860 9 O s 267 3.549684 10 O s
238 3.406041 9 O s 72 2.978998 3 C s
263 -2.959625 10 O s 234 -2.841726 9 O s
Vector 363 Occ=0.000000D+00 E= 6.711382D+01
MO Center= -2.2D+00, 3.9D-01, 2.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.221566 1 O s 6 4.750686 1 O s
2 -3.937615 1 O s 217 3.634804 8 N s
14 -3.013703 1 O s 43 2.764407 2 C s
39 2.607126 2 C s 1 2.446541 1 O s
24 -2.349756 1 O dxx 72 2.327379 3 C s
Vector 364 Occ=0.000000D+00 E= 6.735590D+01
MO Center= 2.0D+00, 7.4D-01, -2.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.436745 11 O s 296 4.998735 11 O s
126 4.522615 5 C s 292 -4.229705 11 O s
155 -3.919355 6 C s 97 -3.798206 4 C s
127 -3.189459 5 C px 68 3.115620 3 C s
184 2.990836 7 C s 304 -2.841055 11 O s
Vector 365 Occ=0.000000D+00 E= 6.770763D+01
MO Center= 1.1D+00, -2.2D+00, -1.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -7.435666 10 O s 246 7.289518 9 O s
271 6.038309 10 O s 242 -5.941661 9 O s
218 -3.856087 8 N px 267 3.667467 10 O s
238 -3.606577 9 O s 220 3.292836 8 N pz
263 -3.145697 10 O s 234 3.094183 9 O s
center of mass
--------------
x = 0.04088919 y = -0.10139951 z = -0.00821158
moments of inertia (a.u.)
------------------
1382.078777924695 456.319768689891 261.989184349317
456.319768689891 1617.739649674661 -54.059032305531
261.989184349317 -54.059032305531 2843.690222527114
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 -0.707464 -0.393275 -0.393275 0.079085
1 0 1 0 2.632281 1.593334 1.593334 -0.554386
1 0 0 1 0.168516 0.087329 0.087329 -0.006142
2 2 0 0 -43.995377 -429.688313 -429.688313 815.381248
2 1 1 0 2.329262 116.677950 116.677950 -231.026639
2 1 0 1 0.966583 68.855407 68.855407 -136.744231
2 0 2 0 -43.850530 -370.131805 -370.131805 696.413079
2 0 1 1 0.516366 -13.772461 -13.772461 28.061289
2 0 0 2 -48.674453 -44.233392 -44.233392 39.792331
Line search:
step= 1.00 grad=-5.2D-06 hess= 2.0D-06 energy= -586.755980 mode=accept
new step= 1.00 predicted energy= -586.755980
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 6
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -3.17340292 0.72529302 0.43357659
2 C 6.0000 -1.81302949 0.78388632 0.25636066
3 C 6.0000 -1.10268824 1.98901010 0.16859896
4 C 6.0000 0.27699840 1.97827104 -0.01414759
5 C 6.0000 0.99416010 0.77942596 -0.13276943
6 C 6.0000 0.26046034 -0.42153715 -0.04138803
7 C 6.0000 -1.11953441 -0.41956713 0.16607588
8 N 7.0000 0.91652575 -1.73599860 -0.15104422
9 O 8.0000 1.92647428 -1.81682346 -0.85563632
10 O 8.0000 0.39307806 -2.67943093 0.45817671
11 O 8.0000 2.34750000 0.76085726 -0.29056090
12 H 1.0000 -3.52377275 1.62938642 0.48027989
13 H 1.0000 -1.62797356 2.94331143 0.24489801
14 H 1.0000 0.81955228 2.92457298 -0.06848926
15 H 1.0000 -1.63711991 -1.37187962 0.25784634
16 H 1.0000 2.66808826 1.67712834 -0.24130729
Atomic Mass
-----------
O 15.994910
C 12.000000
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 596.8650401505
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0790853684 -0.5543861090 -0.0061424947
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 369
number of shells: 151
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 18.0 434
C 0.70 49 15.0 434
N 0.65 49 16.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 764
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.74575E-07
Largest S eigenvalue : 8.43428E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
6.75D-07 1.82D-06 6.16D-06 8.43D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Time after variat. SCF: 2499.7
Time prior to 1st pass: 2499.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250574
Stack Space remaining (MW): 62.26 62256852
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -586.7559811520 -1.18D+03 3.87D-06 3.16D-07 2527.2
d= 0,ls=0.0,diis 2 -586.7559808393 3.13D-07 3.23D-06 2.77D-06 2555.8
Total DFT energy = -586.755980839256
One electron energy = -1984.912018886198
Coulomb energy = 876.242803216249
Exchange-Corr. energy = -74.951805319778
Nuclear repulsion energy = 596.865040150470
Numeric. integr. density = 79.999993632954
Total iterative time = 56.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.881126D+01
MO Center= 2.3D+00, 7.6D-01, -2.9D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.553295 11 O s 292 0.461801 11 O s
300 0.047646 11 O s 126 0.029526 5 C s
155 -0.026334 6 C s
Vector 2 Occ=2.000000D+00 E=-1.880708D+01
MO Center= -3.2D+00, 7.3D-01, 4.3D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.553288 1 O s 2 0.461857 1 O s
10 0.043398 1 O s
Vector 3 Occ=2.000000D+00 E=-1.878224D+01
MO Center= 1.9D+00, -1.8D+00, -8.6D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.553240 9 O s 234 0.461887 9 O s
246 -0.054735 9 O s 242 0.048179 9 O s
217 0.036974 8 N s
Vector 4 Occ=2.000000D+00 E=-1.878138D+01
MO Center= 3.9D-01, -2.7D+00, 4.6D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.553243 10 O s 263 0.461885 10 O s
275 -0.054398 10 O s 271 0.048040 10 O s
217 0.036666 8 N s 72 0.029732 3 C s
Vector 5 Occ=2.000000D+00 E=-1.420947D+01
MO Center= 9.2D-01, -1.7D+00, -1.5D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.559855 8 N s 205 0.455964 8 N s
213 0.054038 8 N s 209 0.027269 8 N s
Vector 6 Occ=2.000000D+00 E=-9.984577D+00
MO Center= 9.9D-01, 7.8D-01, -1.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565883 5 C s 118 0.450589 5 C s
126 0.057322 5 C s 122 0.040845 5 C s
Vector 7 Occ=2.000000D+00 E=-9.974038D+00
MO Center= -1.8D+00, 7.8D-01, 2.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565873 2 C s 31 0.450625 2 C s
39 0.071059 2 C s 35 0.037223 2 C s
53 -0.025355 2 C dxx
Vector 8 Occ=2.000000D+00 E=-9.959745D+00
MO Center= 2.6D-01, -4.2D-01, -4.1D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565843 6 C s 147 0.450449 6 C s
155 0.061522 6 C s 151 0.037912 6 C s
217 -0.029361 8 N s 172 -0.025811 6 C dyy
Vector 9 Occ=2.000000D+00 E=-9.926199D+00
MO Center= -1.1D+00, 2.0D+00, 1.6D-01, r^2= 7.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.559118 3 C s 60 0.445395 3 C s
88 0.086420 4 C s 89 0.068941 4 C s
68 0.043764 3 C s 64 0.043113 3 C s
155 0.028043 6 C s
Vector 10 Occ=2.000000D+00 E=-9.924887D+00
MO Center= 2.4D-01, 2.0D+00, -9.9D-03, r^2= 7.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.559131 4 C s 89 0.445384 4 C s
59 -0.086513 3 C s 60 -0.068813 3 C s
97 0.047064 4 C s 93 0.040693 4 C s
184 0.030937 7 C s
Vector 11 Occ=2.000000D+00 E=-9.918260D+00
MO Center= -1.1D+00, -4.2D-01, 1.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565769 7 C s 176 0.450543 7 C s
180 0.046267 7 C s 101 -0.038628 4 C s
43 0.036071 2 C s 97 0.035550 4 C s
184 0.031480 7 C s
Vector 12 Occ=2.000000D+00 E=-1.128238D+00
MO Center= 1.0D+00, -2.0D+00, -1.8D-01, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.397916 8 N s 238 0.265993 9 O s
267 0.259334 10 O s 242 0.147504 9 O s
271 0.144584 10 O s 213 0.143160 8 N s
205 -0.139188 8 N s 204 -0.093463 8 N s
234 -0.090647 9 O s 217 0.089699 8 N s
Vector 13 Occ=2.000000D+00 E=-1.004623D+00
MO Center= 2.1D+00, 8.7D-01, -2.4D-01, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.498829 11 O s 300 0.336064 11 O s
292 -0.168460 11 O s 126 0.159290 5 C s
122 0.145009 5 C s 155 -0.116375 6 C s
291 -0.110464 11 O s 127 -0.092888 5 C px
97 -0.088193 4 C s 360 0.085875 16 H s
Vector 14 Occ=2.000000D+00 E=-9.971006D-01
MO Center= -2.9D+00, 8.7D-01, 4.0D-01, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.504641 1 O s 10 0.331404 1 O s
2 -0.169951 1 O s 35 0.144977 2 C s
39 0.117643 2 C s 1 -0.111480 1 O s
320 0.087437 12 H s 184 -0.079964 7 C s
36 -0.072639 2 C px 68 -0.068114 3 C s
Vector 15 Occ=2.000000D+00 E=-9.652212D-01
MO Center= 1.1D+00, -2.0D+00, -1.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.355510 9 O s 267 -0.356465 10 O s
271 -0.235050 10 O s 242 0.232402 9 O s
210 0.148735 8 N px 212 -0.126514 8 N pz
234 -0.119510 9 O s 263 0.119988 10 O s
206 0.104097 8 N px 208 -0.088366 8 N pz
Vector 16 Occ=2.000000D+00 E=-8.154215D-01
MO Center= -2.2D-01, 4.4D-01, 3.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.264870 6 C s 180 0.207017 7 C s
93 0.178498 4 C s 122 0.177954 5 C s
64 0.175926 3 C s 35 0.158007 2 C s
296 -0.105395 11 O s 147 -0.095496 6 C s
6 -0.090415 1 O s 184 0.080616 7 C s
Vector 17 Occ=2.000000D+00 E=-7.433190D-01
MO Center= -3.9D-02, 3.2D-01, 8.2D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.258456 6 C s 64 0.245918 3 C s
93 0.223213 4 C s 211 -0.132596 8 N py
209 -0.129192 8 N s 267 0.123183 10 O s
35 0.120757 2 C s 238 0.116267 9 O s
217 0.114180 8 N s 271 0.097933 10 O s
Vector 18 Occ=2.000000D+00 E=-7.017700D-01
MO Center= -5.8D-01, 6.5D-01, 9.0D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.265354 2 C s 180 0.256209 7 C s
122 -0.240990 5 C s 93 -0.205146 4 C s
296 0.113885 11 O s 6 -0.110127 1 O s
184 0.101355 7 C s 176 -0.094710 7 C s
31 -0.091217 2 C s 43 -0.084267 2 C s
Vector 19 Occ=2.000000D+00 E=-6.473434D-01
MO Center= 8.5D-03, 2.2D-01, 2.8D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.263694 3 C s 122 -0.217207 5 C s
209 0.215382 8 N s 180 -0.155209 7 C s
267 -0.145248 10 O s 238 -0.141376 9 O s
153 -0.132992 6 C py 213 0.129972 8 N s
271 -0.127778 10 O s 211 0.126880 8 N py
Vector 20 Occ=2.000000D+00 E=-5.988037D-01
MO Center= 2.8D-01, 8.2D-01, -1.5D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.221103 4 C s 180 0.181409 7 C s
35 -0.174598 2 C s 122 -0.148201 5 C s
97 0.129637 4 C s 297 0.123762 11 O px
298 0.121902 11 O py 124 0.119839 5 C py
152 -0.107079 6 C px 361 0.099927 16 H s
Vector 21 Occ=2.000000D+00 E=-5.739498D-01
MO Center= -1.2D+00, 4.7D-01, 1.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.176664 8 N s 7 0.174461 1 O px
8 -0.137502 1 O py 151 -0.137749 6 C s
35 0.132656 2 C s 11 0.122460 1 O px
321 -0.122387 12 H s 3 0.119545 1 O px
93 0.119788 4 C s 64 -0.118740 3 C s
Vector 22 Occ=2.000000D+00 E=-5.272874D-01
MO Center= 5.7D-01, 5.4D-01, -6.9D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.219461 3 C s 130 -0.164847 5 C s
297 -0.161056 11 O px 102 0.156712 4 C px
123 0.150955 5 C px 184 0.136320 7 C s
298 -0.136301 11 O py 132 -0.119705 5 C py
180 0.120254 7 C s 209 -0.117093 8 N s
Vector 23 Occ=2.000000D+00 E=-5.083227D-01
MO Center= 1.6D-01, -6.0D-01, 4.4D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -0.201345 10 O s 267 -0.194389 10 O s
209 0.192051 8 N s 242 -0.167687 9 O s
238 -0.166321 9 O s 151 -0.153279 6 C s
297 -0.142316 11 O px 7 -0.138942 1 O px
101 -0.133083 4 C s 43 0.120799 2 C s
Vector 24 Occ=2.000000D+00 E=-4.881172D-01
MO Center= 3.3D-01, -3.4D-01, -8.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.201496 4 C s 72 0.175620 3 C s
210 0.172913 8 N px 212 0.161407 8 N pz
43 -0.146247 2 C s 241 0.127705 9 O pz
124 -0.119445 5 C py 65 0.116033 3 C px
94 -0.112334 4 C px 206 0.112275 8 N px
Vector 25 Occ=2.000000D+00 E=-4.746603D-01
MO Center= 4.2D-01, -6.6D-01, -8.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.205923 8 N pz 72 0.188526 3 C s
211 0.151612 8 N py 239 0.142329 9 O px
208 0.134532 8 N pz 130 -0.133657 5 C s
270 0.132876 10 O pz 216 0.124865 8 N pz
242 0.119587 9 O s 238 0.117928 9 O s
Vector 26 Occ=2.000000D+00 E=-4.638180D-01
MO Center= -2.1D-01, -6.7D-01, 1.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 0.199022 10 O s 267 0.177860 10 O s
212 -0.152861 8 N pz 211 0.134872 8 N py
269 -0.130689 10 O py 36 0.112051 2 C px
7 -0.109784 1 O px 331 -0.107780 13 H s
268 -0.106083 10 O px 242 -0.103013 9 O s
Vector 27 Occ=2.000000D+00 E=-4.525705D-01
MO Center= 5.4D-01, -8.3D-01, -1.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -0.208455 9 O s 210 0.202107 8 N px
238 -0.173023 9 O s 271 0.166226 10 O s
241 0.139325 9 O pz 269 -0.138882 10 O py
239 -0.135073 9 O px 267 0.135000 10 O s
206 0.131908 8 N px 65 -0.114509 3 C px
Vector 28 Occ=2.000000D+00 E=-4.187505D-01
MO Center= -2.2D-01, 1.1D+00, 5.9D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.207759 4 C py 341 0.190182 14 H s
91 0.145337 4 C py 182 0.143156 7 C py
340 0.143573 14 H s 351 -0.137038 15 H s
122 -0.115427 5 C s 64 -0.114540 3 C s
151 0.111952 6 C s 35 0.109439 2 C s
Vector 29 Occ=2.000000D+00 E=-4.036241D-01
MO Center= -5.1D-01, 5.3D-01, 5.2D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.178493 7 C px 152 0.164891 6 C px
177 -0.127862 7 C px 37 -0.124824 2 C py
331 0.120490 13 H s 7 -0.115891 1 O px
66 0.114948 3 C py 148 0.115380 6 C px
65 -0.096447 3 C px 122 0.093591 5 C s
Vector 30 Occ=2.000000D+00 E=-3.995171D-01
MO Center= -1.5D-01, 6.9D-01, 2.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.172991 5 C pz 299 0.173104 11 O pz
38 0.154461 2 C pz 9 0.145871 1 O pz
303 0.145281 11 O pz 13 0.123543 1 O pz
295 0.117637 11 O pz 96 0.114849 4 C pz
121 0.109956 5 C pz 67 0.109406 3 C pz
Vector 31 Occ=2.000000D+00 E=-3.874793D-01
MO Center= -7.7D-01, 3.9D-01, 1.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.188890 1 O py 10 -0.170451 1 O s
351 0.153821 15 H s 297 0.144483 11 O px
12 0.139773 1 O py 298 -0.135339 11 O py
6 -0.134410 1 O s 4 0.131843 1 O py
186 -0.128152 7 C py 182 -0.126961 7 C py
Vector 32 Occ=2.000000D+00 E=-3.711970D-01
MO Center= -5.9D-01, 7.7D-01, 8.9D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.239527 1 O pz 299 -0.228059 11 O pz
13 0.205967 1 O pz 303 -0.194346 11 O pz
38 0.172246 2 C pz 5 0.163166 1 O pz
295 -0.155290 11 O pz 125 -0.149222 5 C pz
34 0.111081 2 C pz 121 -0.096712 5 C pz
Vector 33 Occ=2.000000D+00 E=-3.465134D-01
MO Center= 5.3D-01, 9.4D-01, -5.5D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 0.231593 11 O py 101 -0.187656 4 C s
300 -0.176342 11 O s 302 0.177172 11 O py
72 -0.165269 3 C s 294 0.161139 11 O py
297 -0.158085 11 O px 94 -0.153401 4 C px
65 0.145827 3 C px 8 0.144825 1 O py
Vector 34 Occ=2.000000D+00 E=-3.380908D-01
MO Center= -1.4D+00, 8.4D-01, 2.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.185282 1 O py 72 -0.176857 3 C s
37 -0.169147 2 C py 10 -0.159303 1 O s
41 -0.154695 2 C py 66 0.155446 3 C py
12 0.143800 1 O py 182 0.135642 7 C py
130 0.130474 5 C s 4 0.129703 1 O py
Vector 35 Occ=2.000000D+00 E=-2.985081D-01
MO Center= -3.6D-01, 6.5D-01, 5.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.243208 1 O pz 299 0.241828 11 O pz
13 0.215733 1 O pz 303 0.213363 11 O pz
5 0.165914 1 O pz 295 0.164841 11 O pz
154 -0.137243 6 C pz 183 -0.120464 7 C pz
96 -0.117961 4 C pz 67 -0.114874 3 C pz
Vector 36 Occ=2.000000D+00 E=-2.759183D-01
MO Center= 1.1D+00, -2.1D+00, -2.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.353856 3 C s 130 -0.281167 5 C s
241 0.252762 9 O pz 270 -0.252952 10 O pz
217 0.235202 8 N s 274 -0.222224 10 O pz
245 0.220741 9 O pz 159 -0.194802 6 C s
132 -0.187698 5 C py 239 0.187573 9 O px
Vector 37 Occ=2.000000D+00 E=-2.705513D-01
MO Center= -1.7D-01, 1.5D-01, 1.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.191322 3 C pz 96 0.187755 4 C pz
154 -0.184335 6 C pz 268 0.181411 10 O px
272 0.161523 10 O px 183 -0.153009 7 C pz
71 0.148235 3 C pz 100 0.146301 4 C pz
158 -0.144344 6 C pz 264 0.126039 10 O px
Vector 38 Occ=2.000000D+00 E=-2.593628D-01
MO Center= 1.0D+00, -1.8D+00, -1.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.273529 9 O py 244 0.245933 9 O py
269 0.236588 10 O py 273 0.203570 10 O py
217 -0.197084 8 N s 236 0.191228 9 O py
265 0.167556 10 O py 153 0.120416 6 C py
268 -0.117131 10 O px 272 -0.115308 10 O px
Vector 39 Occ=2.000000D+00 E=-2.381242D-01
MO Center= 9.2D-01, -1.7D+00, -1.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.296801 9 O py 244 0.272757 9 O py
268 0.210400 10 O px 236 0.204080 9 O py
272 0.183565 10 O px 270 -0.158101 10 O pz
264 0.146271 10 O px 273 -0.137716 10 O py
274 -0.134228 10 O pz 269 -0.129178 10 O py
Vector 40 Occ=2.000000D+00 E=-2.104739D-01
MO Center= -4.5D-01, 7.0D-01, 6.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.205655 1 O pz 299 -0.195858 11 O pz
13 0.193603 1 O pz 38 -0.184011 2 C pz
303 -0.184661 11 O pz 125 0.180767 5 C pz
42 -0.166046 2 C pz 129 0.163656 5 C pz
5 0.140644 1 O pz 183 -0.136539 7 C pz
Vector 41 Occ=0.000000D+00 E=-1.209897D-01
MO Center= 6.1D-01, -1.2D+00, -1.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.327512 3 C s 216 -0.247714 8 N pz
212 -0.232888 8 N pz 130 -0.216993 5 C s
245 0.198104 9 O pz 274 0.191081 10 O pz
241 0.187490 9 O pz 214 -0.179066 8 N px
270 0.178630 10 O pz 210 -0.165722 8 N px
Vector 42 Occ=0.000000D+00 E=-6.371256D-02
MO Center= -6.9D-02, 5.4D-01, 1.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.441401 4 C pz 162 -0.335128 6 C pz
100 0.328625 4 C pz 191 0.316023 7 C pz
75 -0.299477 3 C pz 187 0.279252 7 C pz
96 0.237725 4 C pz 220 0.229270 8 N pz
71 -0.210050 3 C pz 246 0.208216 9 O s
Vector 43 Occ=0.000000D+00 E=-4.126195D-02
MO Center= -2.4D-01, 1.4D+00, 2.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -0.661180 14 H s 43 0.651535 2 C s
333 -0.630785 13 H s 217 0.613296 8 N s
74 0.434896 3 C py 161 0.422720 6 C py
101 -0.405615 4 C s 103 0.397100 4 C py
130 0.398012 5 C s 45 0.387842 2 C py
Vector 44 Occ=0.000000D+00 E=-3.935151D-02
MO Center= -1.3D+00, 1.9D+00, 1.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.167801 2 C s 333 -1.035219 13 H s
343 -0.853494 14 H s 74 0.762952 3 C py
102 0.641752 4 C px 72 0.631613 3 C s
161 0.568921 6 C py 101 -0.540255 4 C s
323 -0.506454 12 H s 45 0.445672 2 C py
Vector 45 Occ=0.000000D+00 E=-3.464372D-02
MO Center= 1.2D-01, 2.3D+00, 9.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.693955 2 C s 101 -1.692501 4 C s
72 1.346889 3 C s 103 -1.177198 4 C py
343 1.109208 14 H s 130 -1.088626 5 C s
74 0.987178 3 C py 73 0.948897 3 C px
102 0.832898 4 C px 333 -0.705015 13 H s
Vector 46 Occ=0.000000D+00 E=-9.166238D-03
MO Center= -3.4D-01, 2.7D+00, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.499928 4 C s 72 2.448307 3 C s
333 -1.754134 13 H s 343 -1.672402 14 H s
217 -1.075601 8 N s 43 -1.011967 2 C s
73 -0.915316 3 C px 323 0.848399 12 H s
102 0.815807 4 C px 363 0.789097 16 H s
Vector 47 Occ=0.000000D+00 E= 8.570788D-03
MO Center= -1.2D+00, -1.1D+00, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 -3.612889 15 H s 43 3.323967 2 C s
102 3.123628 4 C px 190 -3.100595 7 C py
101 -2.910314 4 C s 161 2.801471 6 C py
217 2.487188 8 N s 132 -2.083220 5 C py
45 1.777652 2 C py 189 -1.732172 7 C px
Vector 48 Occ=0.000000D+00 E= 2.165667D-02
MO Center= -8.9D-01, 6.2D-01, 1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.910547 3 C s 130 -4.220029 5 C s
217 3.640353 8 N s 333 -3.588629 13 H s
102 3.192376 4 C px 74 2.785491 3 C py
353 2.531240 15 H s 159 -2.245789 6 C s
132 -2.231681 5 C py 161 1.838213 6 C py
Vector 49 Occ=0.000000D+00 E= 3.359860D-02
MO Center= -2.9D-01, 2.1D+00, -9.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.914819 14 H s 103 -4.617595 4 C py
333 -3.929577 13 H s 72 3.454922 3 C s
101 -3.165134 4 C s 74 3.056013 3 C py
43 2.700534 2 C s 130 -2.036725 5 C s
363 -1.687831 16 H s 73 1.574664 3 C px
Vector 50 Occ=0.000000D+00 E= 3.829555D-02
MO Center= -5.3D-01, 1.6D+00, 3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 1.264713 9 O s 72 1.077379 3 C s
162 -1.023448 6 C pz 220 0.907693 8 N pz
218 -0.889092 8 N px 275 -0.835041 10 O s
133 0.776579 5 C pz 343 0.728519 14 H s
43 0.713379 2 C s 75 0.692306 3 C pz
Vector 51 Occ=0.000000D+00 E= 5.541350D-02
MO Center= -2.0D-01, 8.9D-01, 2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.723315 3 C s 130 -3.319672 5 C s
159 -2.495077 6 C s 101 2.116684 4 C s
217 2.026823 8 N s 160 -2.009127 6 C px
132 -1.937031 5 C py 44 -1.736550 2 C px
188 -1.725595 7 C s 189 1.626105 7 C px
Vector 52 Occ=0.000000D+00 E= 5.818625D-02
MO Center= -2.8D-01, -2.7D-01, -2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.767386 3 C s 130 -6.189854 5 C s
159 -4.033678 6 C s 102 3.815508 4 C px
132 -3.723951 5 C py 44 -3.435714 2 C px
161 3.439147 6 C py 73 3.150522 3 C px
160 -3.034850 6 C px 333 2.867428 13 H s
Vector 53 Occ=0.000000D+00 E= 6.168584D-02
MO Center= -8.5D-01, 2.1D+00, 2.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.252119 2 C s 130 2.224299 5 C s
323 -2.038724 12 H s 343 -1.982518 14 H s
73 -1.969104 3 C px 188 1.943505 7 C s
159 1.932523 6 C s 102 1.883151 4 C px
45 1.856288 2 C py 333 -1.730767 13 H s
Vector 54 Occ=0.000000D+00 E= 6.918015D-02
MO Center= 6.5D-01, 1.1D+00, -5.3D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.864862 4 C s 43 -4.837074 2 C s
44 -3.942981 2 C px 74 -3.519106 3 C py
102 -3.407180 4 C px 363 3.262222 16 H s
73 -2.903736 3 C px 353 -2.898862 15 H s
190 -2.591963 7 C py 323 -2.519123 12 H s
Vector 55 Occ=0.000000D+00 E= 7.174875D-02
MO Center= -3.3D-01, 4.5D-01, 6.6D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.896654 3 C s 102 1.745434 4 C px
132 -1.680424 5 C py 130 -1.615604 5 C s
75 -1.188009 3 C pz 101 1.005407 4 C s
343 -0.916308 14 H s 161 0.886287 6 C py
159 -0.835406 6 C s 133 0.792186 5 C pz
Vector 56 Occ=0.000000D+00 E= 8.096197D-02
MO Center= -9.6D-01, 1.5D+00, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.248273 3 C s 102 9.221549 4 C px
130 -8.692066 5 C s 132 -6.347254 5 C py
73 6.261181 3 C px 43 5.875612 2 C s
343 -5.308741 14 H s 159 -3.789923 6 C s
323 2.198042 12 H s 161 2.060909 6 C py
Vector 57 Occ=0.000000D+00 E= 9.254367D-02
MO Center= -8.9D-01, 2.4D+00, 4.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 -6.010034 13 H s 101 5.599740 4 C s
161 4.562743 6 C py 73 -4.226168 3 C px
43 -3.635854 2 C s 217 3.634692 8 N s
74 3.425826 3 C py 103 2.859821 4 C py
130 2.643791 5 C s 45 -2.272937 2 C py
Vector 58 Occ=0.000000D+00 E= 9.451783D-02
MO Center= -2.3D-01, 6.5D-01, 4.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.067993 2 C s 102 9.759497 4 C px
101 -9.295103 4 C s 72 8.677278 3 C s
73 8.505939 3 C px 130 -7.844119 5 C s
132 -4.979809 5 C py 343 -4.357460 14 H s
74 3.232378 3 C py 45 3.057977 2 C py
Vector 59 Occ=0.000000D+00 E= 9.780796D-02
MO Center= -6.5D-01, 7.2D-01, -2.2D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -2.662608 2 C pz 43 2.506059 2 C s
217 -2.362708 8 N s 133 2.085739 5 C pz
101 -2.032801 4 C s 72 1.919659 3 C s
102 1.902219 4 C px 162 -1.762517 6 C pz
191 1.765920 7 C pz 74 1.645142 3 C py
Vector 60 Occ=0.000000D+00 E= 1.031970D-01
MO Center= 3.0D-01, 9.0D-01, -1.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.706261 4 C s 217 7.624566 8 N s
131 6.240024 5 C px 72 6.195472 3 C s
43 -5.917773 2 C s 74 -5.469113 3 C py
44 -5.142617 2 C px 159 -5.097081 6 C s
333 4.670238 13 H s 130 -4.353802 5 C s
Vector 61 Occ=0.000000D+00 E= 1.067742D-01
MO Center= -4.6D-01, 2.1D-02, 3.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.990424 3 C s 101 8.934388 4 C s
130 -7.310727 5 C s 132 -6.291377 5 C py
43 -5.247473 2 C s 45 -4.928145 2 C py
159 -4.698738 6 C s 74 -4.289361 3 C py
103 -4.092228 4 C py 333 3.985672 13 H s
Vector 62 Occ=0.000000D+00 E= 1.134179D-01
MO Center= -6.3D-02, 5.0D-01, -7.8D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.947059 3 C s 101 5.617883 4 C s
43 -4.720404 2 C s 45 -4.248952 2 C py
130 -4.067171 5 C s 133 -3.292497 5 C pz
132 -2.600840 5 C py 73 -2.425531 3 C px
103 -2.208256 4 C py 104 2.056996 4 C pz
Vector 63 Occ=0.000000D+00 E= 1.153013D-01
MO Center= -4.0D-01, 4.4D-01, 9.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.429003 2 C s 162 3.081465 6 C pz
101 -2.951598 4 C s 75 2.780736 3 C pz
73 2.619202 3 C px 104 -2.233813 4 C pz
102 2.220082 4 C px 46 -2.168034 2 C pz
130 -1.821711 5 C s 45 1.757253 2 C py
Vector 64 Occ=0.000000D+00 E= 1.207740D-01
MO Center= -9.3D-01, 8.3D-01, 1.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -19.090633 4 C s 43 17.549018 2 C s
72 -16.476788 3 C s 45 11.885184 2 C py
103 10.318062 4 C py 130 9.293716 5 C s
73 8.494724 3 C px 188 8.075439 7 C s
343 -7.397966 14 H s 159 6.782429 6 C s
Vector 65 Occ=0.000000D+00 E= 1.229333D-01
MO Center= -9.9D-01, 1.1D-01, 9.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.642357 2 C s 101 -21.683460 4 C s
73 11.470350 3 C px 45 9.365514 2 C py
74 8.510315 3 C py 190 -7.518130 7 C py
353 -7.494902 15 H s 217 6.879972 8 N s
103 -6.332750 4 C py 102 5.992065 4 C px
Vector 66 Occ=0.000000D+00 E= 1.308928D-01
MO Center= 7.5D-02, 7.3D-01, -4.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.707486 4 C s 72 17.513169 3 C s
130 -12.342372 5 C s 43 -11.614424 2 C s
132 -11.367232 5 C py 159 -8.480550 6 C s
74 -7.295370 3 C py 102 5.943150 4 C px
188 -5.789631 7 C s 45 -4.138218 2 C py
Vector 67 Occ=0.000000D+00 E= 1.429852D-01
MO Center= 2.0D-01, 1.8D-01, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.669685 3 C s 102 14.614349 4 C px
130 -11.863285 5 C s 132 -10.582724 5 C py
131 -8.422028 5 C px 343 -7.585368 14 H s
353 -5.237007 15 H s 189 -5.208762 7 C px
190 -5.011204 7 C py 73 4.304853 3 C px
Vector 68 Occ=0.000000D+00 E= 1.464711D-01
MO Center= 1.1D-01, 2.4D-01, 9.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.407054 3 C s 132 -10.002680 5 C py
130 -9.269130 5 C s 101 8.554386 4 C s
162 -7.724270 6 C pz 159 -6.288188 6 C s
275 -6.222624 10 O s 246 5.768786 9 O s
220 5.367322 8 N pz 188 -4.780505 7 C s
Vector 69 Occ=0.000000D+00 E= 1.586060D-01
MO Center= -2.1D-01, 1.6D-01, 2.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.349549 3 C s 130 -15.630169 5 C s
132 -12.636651 5 C py 102 11.962552 4 C px
159 -8.668238 6 C s 75 -5.529969 3 C pz
46 5.485803 2 C pz 133 -5.338907 5 C pz
73 5.226296 3 C px 191 -5.202102 7 C pz
Vector 70 Occ=0.000000D+00 E= 1.648613D-01
MO Center= -3.3D-01, 4.8D-01, -1.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 35.857217 3 C s 130 -25.096579 5 C s
102 19.191115 4 C px 132 -17.459419 5 C py
159 -13.243832 6 C s 217 10.192937 8 N s
103 -7.884619 4 C py 188 -7.146668 7 C s
101 6.675756 4 C s 161 6.529277 6 C py
Vector 71 Occ=0.000000D+00 E= 1.685568D-01
MO Center= -5.1D-01, 4.3D-01, -6.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.876861 3 C s 130 -25.212540 5 C s
102 18.401685 4 C px 132 -16.923174 5 C py
73 13.791571 3 C px 159 -13.447837 6 C s
44 -9.993051 2 C px 160 -9.251620 6 C px
103 -8.336803 4 C py 43 8.110787 2 C s
Vector 72 Occ=0.000000D+00 E= 1.728490D-01
MO Center= -2.1D-03, -1.4D-01, -9.9D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.587029 2 C s 72 19.538530 3 C s
73 17.784038 3 C px 101 -16.190016 4 C s
130 -15.723723 5 C s 217 -15.613119 8 N s
102 13.181872 4 C px 103 -8.838239 4 C py
161 -8.089252 6 C py 45 7.473574 2 C py
Vector 73 Occ=0.000000D+00 E= 1.793761D-01
MO Center= -7.6D-01, 7.4D-01, 5.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.216152 3 C s 130 -22.552120 5 C s
101 20.774004 4 C s 132 -16.303266 5 C py
159 -14.096412 6 C s 43 -11.980222 2 C s
188 -11.034800 7 C s 102 10.374801 4 C px
44 -10.273837 2 C px 45 -8.895488 2 C py
Vector 74 Occ=0.000000D+00 E= 1.855991D-01
MO Center= -1.9D-01, 4.4D-01, -4.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.468897 4 C s 43 -19.349723 2 C s
73 -16.657994 3 C px 217 -13.718804 8 N s
130 12.749531 5 C s 102 -10.450282 4 C px
72 -10.144012 3 C s 161 -10.036296 6 C py
132 7.976897 5 C py 159 6.937351 6 C s
Vector 75 Occ=0.000000D+00 E= 1.868397D-01
MO Center= 3.8D-02, 3.1D-01, 5.5D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 57.588891 4 C s 43 -48.073819 2 C s
45 -25.054169 2 C py 73 -22.270823 3 C px
72 20.872217 3 C s 74 -14.785362 3 C py
102 -13.455153 4 C px 131 11.266696 5 C px
159 -11.042885 6 C s 188 -10.977213 7 C s
Vector 76 Occ=0.000000D+00 E= 1.987655D-01
MO Center= 1.8D-01, -2.3D-02, -3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.441057 2 C s 101 -11.614060 4 C s
102 10.587020 4 C px 217 -10.560945 8 N s
73 9.470365 3 C px 72 8.179993 3 C s
130 -6.642532 5 C s 161 -5.991582 6 C py
74 5.493666 3 C py 275 3.705172 10 O s
Vector 77 Occ=0.000000D+00 E= 2.066427D-01
MO Center= -5.8D-02, -6.0D-01, 2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.050263 4 C s 43 -13.305631 2 C s
72 8.788094 3 C s 74 -7.708461 3 C py
45 -6.536786 2 C py 130 -6.051749 5 C s
159 -5.527963 6 C s 189 4.911201 7 C px
188 -4.818293 7 C s 44 -4.578738 2 C px
Vector 78 Occ=0.000000D+00 E= 2.093903D-01
MO Center= 4.8D-01, 3.3D-01, 2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.217781 3 C s 130 -14.090534 5 C s
217 -12.780434 8 N s 132 -10.609685 5 C py
101 10.296595 4 C s 103 -8.021326 4 C py
102 6.901781 4 C px 159 -6.720684 6 C s
45 -6.105914 2 C py 188 -5.841553 7 C s
Vector 79 Occ=0.000000D+00 E= 2.175790D-01
MO Center= 2.8D-02, 8.4D-01, 2.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 44.997458 3 C s 130 -33.044284 5 C s
102 26.996941 4 C px 43 19.605360 2 C s
132 -17.159306 5 C py 103 -15.712583 4 C py
73 15.627802 3 C px 159 -13.944799 6 C s
74 13.549757 3 C py 101 -11.031411 4 C s
Vector 80 Occ=0.000000D+00 E= 2.294373D-01
MO Center= -7.5D-01, 1.1D-01, 3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.734427 4 C s 43 -15.527846 2 C s
72 13.263282 3 C s 132 -10.870082 5 C py
73 -8.698428 3 C px 189 8.337539 7 C px
45 -6.528623 2 C py 44 -6.476363 2 C px
161 6.111946 6 C py 160 -5.804426 6 C px
Vector 81 Occ=0.000000D+00 E= 2.392964D-01
MO Center= -9.5D-01, 5.1D-01, -5.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 19.583595 4 C px 72 18.796461 3 C s
43 18.577298 2 C s 130 -16.424405 5 C s
73 15.810765 3 C px 132 -12.337741 5 C py
101 -11.210102 4 C s 343 -6.336741 14 H s
45 5.869399 2 C py 217 -5.239931 8 N s
Vector 82 Occ=0.000000D+00 E= 2.475853D-01
MO Center= -2.6D-01, -3.4D-01, -3.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 10.047920 6 C px 44 8.870649 2 C px
218 -8.838781 8 N px 246 7.653799 9 O s
189 -7.275427 7 C px 217 -5.814441 8 N s
103 5.738348 4 C py 275 -5.497580 10 O s
74 -5.337407 3 C py 161 -5.283321 6 C py
Vector 83 Occ=0.000000D+00 E= 2.483678D-01
MO Center= -7.6D-01, 1.7D-01, 2.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 39.591815 3 C s 43 39.113662 2 C s
102 30.483313 4 C px 101 -29.668330 4 C s
130 -29.598601 5 C s 73 28.740085 3 C px
132 -19.618220 5 C py 103 -15.801999 4 C py
74 14.099295 3 C py 190 -12.548243 7 C py
Vector 84 Occ=0.000000D+00 E= 2.543479D-01
MO Center= -2.4D-01, 8.2D-01, -4.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.377429 2 C s 101 -24.299929 4 C s
73 23.957551 3 C px 102 23.441217 4 C px
130 -20.033300 5 C s 72 19.712501 3 C s
45 9.885554 2 C py 132 -7.899403 5 C py
103 -6.149668 4 C py 74 5.987571 3 C py
Vector 85 Occ=0.000000D+00 E= 2.605826D-01
MO Center= -1.7D-01, 4.8D-01, -1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 56.025436 3 C s 130 -36.735227 5 C s
101 29.588388 4 C s 132 -29.721512 5 C py
102 21.774520 4 C px 159 -21.219928 6 C s
45 -14.546181 2 C py 188 -14.045580 7 C s
43 -12.280981 2 C s 160 -10.429083 6 C px
Vector 86 Occ=0.000000D+00 E= 2.708323D-01
MO Center= 1.0D+00, 4.8D-01, -3.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 6.279883 5 C pz 162 -5.105652 6 C pz
46 -3.963825 2 C pz 191 3.584927 7 C pz
104 -3.422827 4 C pz 101 3.244440 4 C s
44 3.203691 2 C px 72 3.199808 3 C s
132 -2.915970 5 C py 217 2.791827 8 N s
Vector 87 Occ=0.000000D+00 E= 2.752348D-01
MO Center= 1.0D+00, -7.7D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.131772 2 C s 101 -24.852453 4 C s
102 18.752302 4 C px 72 17.443175 3 C s
73 17.269801 3 C px 130 -17.077296 5 C s
217 11.500794 8 N s 74 9.712147 3 C py
103 -8.600688 4 C py 45 7.625584 2 C py
Vector 88 Occ=0.000000D+00 E= 2.860904D-01
MO Center= 2.7D-01, -6.2D-01, 4.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -13.646448 4 C s 43 12.926086 2 C s
74 10.896673 3 C py 217 -7.060940 8 N s
219 -6.723129 8 N py 102 6.180154 4 C px
162 -5.639321 6 C pz 246 5.525891 9 O s
159 5.186542 6 C s 333 -5.051620 13 H s
Vector 89 Occ=0.000000D+00 E= 2.916790D-01
MO Center= 2.0D-01, 6.3D-01, -6.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 12.613810 4 C py 343 -8.841901 14 H s
102 7.531740 4 C px 161 6.365047 6 C py
44 5.281776 2 C px 162 5.092240 6 C pz
43 5.062344 2 C s 132 -4.595533 5 C py
188 4.616836 7 C s 97 4.526484 4 C s
Vector 90 Occ=0.000000D+00 E= 2.971196D-01
MO Center= -3.7D-01, -2.6D-01, -1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.657463 3 C s 45 -12.657672 2 C py
101 12.218939 4 C s 43 -11.892689 2 C s
190 10.445006 7 C py 103 -9.995629 4 C py
130 -8.145766 5 C s 74 6.731662 3 C py
189 6.457366 7 C px 73 -6.239142 3 C px
Vector 91 Occ=0.000000D+00 E= 2.978810D-01
MO Center= -2.7D-01, 4.6D-01, 2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.076289 4 C s 72 22.806762 3 C s
43 -22.317708 2 C s 130 -15.688120 5 C s
45 -14.238847 2 C py 132 -13.611628 5 C py
159 -11.378141 6 C s 188 -10.554648 7 C s
44 -6.075008 2 C px 189 6.038762 7 C px
Vector 92 Occ=0.000000D+00 E= 3.068963D-01
MO Center= 4.8D-01, -5.9D-01, -3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.187832 2 C s 101 -19.252210 4 C s
73 16.087898 3 C px 102 15.234257 4 C px
72 14.123880 3 C s 130 -10.782850 5 C s
45 9.380451 2 C py 190 -9.020622 7 C py
132 -8.663695 5 C py 103 -7.355661 4 C py
Vector 93 Occ=0.000000D+00 E= 3.147605D-01
MO Center= 2.3D-01, -2.9D-01, -1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.040663 3 C s 101 23.811707 4 C s
130 -23.909628 5 C s 132 -17.851460 5 C py
159 -16.464418 6 C s 160 -14.505281 6 C px
43 -12.423321 2 C s 74 -11.995060 3 C py
189 11.500297 7 C px 44 -10.184896 2 C px
Vector 94 Occ=0.000000D+00 E= 3.202048D-01
MO Center= -7.2D-02, -2.6D-01, 3.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.084472 2 C s 101 -13.881680 4 C s
73 10.329568 3 C px 45 8.570451 2 C py
130 -6.930066 5 C s 102 6.605950 4 C px
14 -5.523675 1 O s 131 5.282627 5 C px
132 -4.959450 5 C py 103 4.444721 4 C py
Vector 95 Occ=0.000000D+00 E= 3.268956D-01
MO Center= 9.7D-01, -5.9D-01, -4.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.404335 3 C s 132 -19.250149 5 C py
130 -17.482233 5 C s 102 13.044584 4 C px
159 -10.955485 6 C s 161 10.177444 6 C py
73 8.440841 3 C px 190 -6.772598 7 C py
131 6.250584 5 C px 304 -5.885501 11 O s
Vector 96 Occ=0.000000D+00 E= 3.292743D-01
MO Center= -9.1D-01, -3.1D-01, 3.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.698227 1 O s 72 -6.393286 3 C s
43 -6.118706 2 C s 73 -6.062453 3 C px
304 4.884814 11 O s 219 -4.099093 8 N py
44 3.868632 2 C px 155 3.507561 6 C s
130 3.340010 5 C s 132 3.150777 5 C py
Vector 97 Occ=0.000000D+00 E= 3.472584D-01
MO Center= 5.9D-01, -2.0D-01, -6.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.203206 2 C s 101 -18.467074 4 C s
102 18.473259 4 C px 72 14.878440 3 C s
73 12.546931 3 C px 130 -12.446453 5 C s
131 -10.282763 5 C px 132 -10.079456 5 C py
189 -10.021543 7 C px 160 9.398582 6 C px
Vector 98 Occ=0.000000D+00 E= 3.484365D-01
MO Center= -2.8D-01, -7.8D-01, 4.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 39.061808 4 C s 72 38.584466 3 C s
43 -27.720657 2 C s 130 -23.902546 5 C s
45 -17.275777 2 C py 159 -17.217365 6 C s
132 -16.998870 5 C py 188 -12.488083 7 C s
103 -9.591817 4 C py 160 -9.587109 6 C px
Vector 99 Occ=0.000000D+00 E= 3.535168D-01
MO Center= -8.1D-02, -5.4D-01, 3.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 36.064462 3 C s 130 -24.626467 5 C s
132 -19.938182 5 C py 101 17.726717 4 C s
102 14.666286 4 C px 159 -13.532063 6 C s
189 11.905018 7 C px 160 -10.531543 6 C px
188 -8.306845 7 C s 44 -8.095991 2 C px
Vector 100 Occ=0.000000D+00 E= 3.620074D-01
MO Center= 9.2D-01, -8.9D-01, -3.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.266599 3 C s 130 -13.811389 5 C s
102 12.733363 4 C px 73 9.809448 3 C px
132 -9.590933 5 C py 43 9.325705 2 C s
217 -9.067951 8 N s 159 -5.405481 6 C s
246 4.967764 9 O s 189 4.604461 7 C px
Vector 101 Occ=0.000000D+00 E= 3.845647D-01
MO Center= 8.9D-01, -1.1D-01, -7.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.267712 2 C s 101 -19.370796 4 C s
217 -17.482536 8 N s 72 16.783184 3 C s
102 16.150848 4 C px 73 15.669413 3 C px
130 -15.307812 5 C s 275 10.656104 10 O s
304 10.574668 11 O s 131 -9.017595 5 C px
Vector 102 Occ=0.000000D+00 E= 3.869085D-01
MO Center= -9.0D-01, 5.6D-03, 1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.939270 3 C s 130 -23.115573 5 C s
217 20.254446 8 N s 73 19.031235 3 C px
43 18.155354 2 C s 102 16.583903 4 C px
160 -15.505054 6 C px 44 -15.067839 2 C px
132 -15.037395 5 C py 189 13.647453 7 C px
Vector 103 Occ=0.000000D+00 E= 4.105363D-01
MO Center= -2.0D-01, 1.2D+00, 1.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.442144 3 C s 101 17.483626 4 C s
217 15.355449 8 N s 43 -12.423822 2 C s
130 -11.326380 5 C s 132 -10.216271 5 C py
159 -7.981109 6 C s 275 -7.941408 10 O s
45 -7.452343 2 C py 188 -6.593774 7 C s
Vector 104 Occ=0.000000D+00 E= 4.282170D-01
MO Center= -4.2D-02, 2.8D-01, -3.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 27.663570 8 N s 161 13.598750 6 C py
246 -11.186081 9 O s 160 -10.889953 6 C px
159 -6.748289 6 C s 275 -6.755255 10 O s
184 -6.182257 7 C s 155 -5.986120 6 C s
130 -5.948919 5 C s 132 -5.884338 5 C py
Vector 105 Occ=0.000000D+00 E= 4.331314D-01
MO Center= -8.5D-01, 1.0D+00, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.952737 3 C s 43 -9.126751 2 C s
101 8.920460 4 C s 130 -8.641020 5 C s
45 -7.968647 2 C py 103 -7.604615 4 C py
68 -7.227595 3 C s 44 7.157912 2 C px
14 6.919114 1 O s 73 -6.909092 3 C px
Vector 106 Occ=0.000000D+00 E= 4.397961D-01
MO Center= -3.2D-01, 1.0D+00, 9.7D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 9.489036 8 N s 246 -6.659014 9 O s
160 -6.280254 6 C px 101 5.673949 4 C s
161 5.551942 6 C py 190 -4.720875 7 C py
218 4.741756 8 N px 72 4.050196 3 C s
184 -3.793855 7 C s 44 -3.703419 2 C px
Vector 107 Occ=0.000000D+00 E= 4.457476D-01
MO Center= -3.6D-01, 8.7D-01, 1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.388616 4 C s 304 8.429814 11 O s
72 7.389274 3 C s 74 -7.308519 3 C py
43 -7.197261 2 C s 184 7.233136 7 C s
246 7.128897 9 O s 130 -6.933261 5 C s
97 -6.737614 4 C s 188 -6.379053 7 C s
Vector 108 Occ=0.000000D+00 E= 4.630127D-01
MO Center= 3.9D-01, 4.4D-01, -2.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.475248 4 C s 72 15.241865 3 C s
43 -14.375818 2 C s 217 9.133503 8 N s
132 -9.015358 5 C py 45 -8.562423 2 C py
130 -7.848922 5 C s 159 -6.696437 6 C s
73 -5.749946 3 C px 161 5.094052 6 C py
Vector 109 Occ=0.000000D+00 E= 4.675153D-01
MO Center= 7.0D-01, -1.6D+00, -4.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 21.679623 9 O s 275 -21.544842 10 O s
218 -13.978256 8 N px 72 12.721688 3 C s
220 12.541823 8 N pz 132 -7.917199 5 C py
219 -7.276970 8 N py 102 5.603792 4 C px
184 -5.526918 7 C s 162 -5.365302 6 C pz
Vector 110 Occ=0.000000D+00 E= 4.702099D-01
MO Center= -4.8D-01, 1.4D+00, 7.2D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 5.197708 9 O s 218 -4.059582 8 N px
160 3.675665 6 C px 189 -3.508251 7 C px
275 -3.497879 10 O s 217 -3.169757 8 N s
162 -3.043504 6 C pz 44 2.971418 2 C px
220 2.909019 8 N pz 130 2.735977 5 C s
Vector 111 Occ=0.000000D+00 E= 4.879099D-01
MO Center= -1.2D+00, 8.1D-01, 1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.690720 3 C s 130 -22.825903 5 C s
102 17.117963 4 C px 132 -16.583392 5 C py
159 -11.086425 6 C s 73 10.936015 3 C px
44 -7.000726 2 C px 14 -6.752407 1 O s
101 6.586043 4 C s 188 -6.564541 7 C s
Vector 112 Occ=0.000000D+00 E= 4.976392D-01
MO Center= -2.3D-01, 3.2D-01, -1.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.254298 3 C s 101 14.063041 4 C s
130 -10.888634 5 C s 43 -9.690242 2 C s
132 -9.545640 5 C py 155 -8.918614 6 C s
159 -7.172159 6 C s 188 -5.917468 7 C s
45 -5.568940 2 C py 189 5.007242 7 C px
Vector 113 Occ=0.000000D+00 E= 5.038429D-01
MO Center= -2.8D-01, 9.3D-01, 1.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.763563 3 C s 101 9.077437 4 C s
217 8.675776 8 N s 130 -7.654673 5 C s
132 -7.582769 5 C py 43 -6.967505 2 C s
159 -6.559163 6 C s 155 -6.447859 6 C s
161 5.463551 6 C py 275 -5.215103 10 O s
Vector 114 Occ=0.000000D+00 E= 5.128932D-01
MO Center= -1.1D-01, 1.1D+00, -3.7D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.527011 2 C s 101 -17.493135 4 C s
73 9.952416 3 C px 102 9.747563 4 C px
39 8.202530 2 C s 74 8.027112 3 C py
45 7.724932 2 C py 126 -7.198119 5 C s
72 6.729092 3 C s 130 -5.739706 5 C s
Vector 115 Occ=0.000000D+00 E= 5.174091D-01
MO Center= 3.6D-01, 7.8D-01, 1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -26.112653 4 C s 43 25.866214 2 C s
73 13.328965 3 C px 102 11.135564 4 C px
45 10.773729 2 C py 74 9.659389 3 C py
155 6.644261 6 C s 126 -6.582194 5 C s
188 5.536934 7 C s 246 -4.963820 9 O s
Vector 116 Occ=0.000000D+00 E= 5.240260D-01
MO Center= -1.5D+00, 6.9D-01, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.161568 3 C s 130 -25.905855 5 C s
102 21.248519 4 C px 73 16.951112 3 C px
132 -17.012005 5 C py 43 15.881890 2 C s
159 -11.540067 6 C s 101 -9.912472 4 C s
103 -9.294723 4 C py 126 -7.707745 5 C s
Vector 117 Occ=0.000000D+00 E= 5.395586D-01
MO Center= -5.4D-01, 7.2D-01, 7.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.573121 3 C s 130 -24.621785 5 C s
102 17.016240 4 C px 73 15.321582 3 C px
132 -14.765523 5 C py 159 -12.220536 6 C s
43 11.892019 2 C s 103 -8.534703 4 C py
126 8.401117 5 C s 68 -7.259539 3 C s
Vector 118 Occ=0.000000D+00 E= 5.478743D-01
MO Center= -7.9D-01, 1.1D+00, 1.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 10.485216 4 C px 43 8.689677 2 C s
72 6.929032 3 C s 132 -6.959921 5 C py
161 6.104959 6 C py 101 -5.925484 4 C s
130 -5.737994 5 C s 39 -5.560851 2 C s
73 4.440083 3 C px 343 -4.259082 14 H s
Vector 119 Occ=0.000000D+00 E= 5.540465D-01
MO Center= -1.2D-01, 1.1D+00, -2.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 11.937255 4 C px 43 10.642611 2 C s
101 -7.896103 4 C s 217 7.755591 8 N s
132 -7.177747 5 C py 72 6.747280 3 C s
161 6.502115 6 C py 130 -5.909193 5 C s
39 -5.654757 2 C s 155 -5.194454 6 C s
Vector 120 Occ=0.000000D+00 E= 5.684261D-01
MO Center= -4.4D-01, 1.2D+00, 2.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.792219 8 N s 43 4.199835 2 C s
101 -4.029641 4 C s 155 -4.007936 6 C s
97 3.629843 4 C s 161 3.568540 6 C py
45 2.734561 2 C py 246 -2.614782 9 O s
104 -2.500975 4 C pz 102 2.434756 4 C px
Vector 121 Occ=0.000000D+00 E= 5.809782D-01
MO Center= -3.0D-01, 4.5D-01, 1.9D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.594682 8 N s 68 8.026706 3 C s
39 -7.094564 2 C s 246 -5.437742 9 O s
161 5.110015 6 C py 74 3.863162 3 C py
101 -3.618815 4 C s 160 -2.643627 6 C px
185 -2.573263 7 C px 213 -2.283105 8 N s
Vector 122 Occ=0.000000D+00 E= 5.910629D-01
MO Center= -8.1D-02, 1.3D+00, 3.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.932552 4 C s 43 -13.985929 2 C s
74 -10.674908 3 C py 103 9.611773 4 C py
97 7.694077 4 C s 73 -7.411540 3 C px
132 -7.331714 5 C py 68 -7.017370 3 C s
126 -6.972556 5 C s 342 -6.162218 14 H s
Vector 123 Occ=0.000000D+00 E= 5.940611D-01
MO Center= -5.2D-01, 7.8D-01, -5.2D-03, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.984456 2 C s 101 -12.462736 4 C s
73 10.957098 3 C px 45 7.973930 2 C py
190 -7.186300 7 C py 68 -6.753786 3 C s
184 5.784789 7 C s 102 4.278571 4 C px
189 -4.231568 7 C px 352 -4.014481 15 H s
Vector 124 Occ=0.000000D+00 E= 6.070264D-01
MO Center= -6.1D-01, 9.8D-01, 2.5D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.704711 2 C s 101 -22.461738 4 C s
73 13.477296 3 C px 97 12.250405 4 C s
45 12.095979 2 C py 102 9.901975 4 C px
184 8.686405 7 C s 189 -7.022593 7 C px
68 -6.569638 3 C s 39 -5.532860 2 C s
Vector 125 Occ=0.000000D+00 E= 6.175051D-01
MO Center= -4.6D-01, 1.1D+00, 4.7D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.448039 3 C s 102 14.485846 4 C px
43 13.271282 2 C s 130 -12.536234 5 C s
97 12.355674 4 C s 101 -9.995360 4 C s
74 9.129797 3 C py 132 -8.051774 5 C py
73 6.600915 3 C px 217 -6.362146 8 N s
Vector 126 Occ=0.000000D+00 E= 6.237294D-01
MO Center= -3.2D-01, 1.1D+00, -5.2D-03, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.218816 5 C s 39 12.783908 2 C s
217 10.187451 8 N s 155 -9.545225 6 C s
43 7.979771 2 C s 68 -6.968934 3 C s
72 6.690308 3 C s 101 -6.705378 4 C s
102 6.187752 4 C px 304 -5.391586 11 O s
Vector 127 Occ=0.000000D+00 E= 6.264853D-01
MO Center= -7.2D-01, 6.4D-01, 5.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.309155 5 C s 72 6.667648 3 C s
39 6.132307 2 C s 155 -5.112153 6 C s
68 -5.016795 3 C s 275 -4.988258 10 O s
217 4.234255 8 N s 130 -4.127858 5 C s
103 -4.097360 4 C py 218 -3.711800 8 N px
Vector 128 Occ=0.000000D+00 E= 6.428208D-01
MO Center= -3.0D-01, 6.8D-01, 9.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.849868 2 C s 101 -9.583736 4 C s
39 9.019081 2 C s 45 8.403427 2 C py
103 7.328001 4 C py 190 -6.862096 7 C py
102 6.340191 4 C px 126 6.141673 5 C s
161 6.087735 6 C py 72 -5.958673 3 C s
Vector 129 Occ=0.000000D+00 E= 6.433102D-01
MO Center= -6.9D-01, 2.8D-01, -1.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.297639 6 C s 68 -5.407898 3 C s
184 4.692131 7 C s 213 -4.250709 8 N s
128 4.085005 5 C py 97 -3.795573 4 C s
217 -3.631765 8 N s 39 -3.227921 2 C s
41 3.211529 2 C py 185 -3.110870 7 C px
Vector 130 Occ=0.000000D+00 E= 6.686194D-01
MO Center= -5.6D-01, 1.2D-01, 1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.973801 8 N s 155 -7.478173 6 C s
72 6.882377 3 C s 39 5.539289 2 C s
130 -4.765862 5 C s 132 -4.740152 5 C py
102 4.366578 4 C px 161 4.209163 6 C py
275 -4.142530 10 O s 185 3.212151 7 C px
Vector 131 Occ=0.000000D+00 E= 6.864419D-01
MO Center= 1.2D+00, 2.3D-01, -9.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.131038 8 N s 126 6.010873 5 C s
101 5.809024 4 C s 97 -5.384418 4 C s
217 -4.074868 8 N s 43 -4.048085 2 C s
184 -3.595629 7 C s 161 -3.126103 6 C py
74 -2.492682 3 C py 45 -2.321674 2 C py
Vector 132 Occ=0.000000D+00 E= 6.896233D-01
MO Center= 2.3D-01, 5.7D-01, 7.8D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.734607 5 C s 72 -12.889523 3 C s
43 -12.144113 2 C s 68 11.458652 3 C s
97 -11.381326 4 C s 101 9.654010 4 C s
130 9.015646 5 C s 102 -8.697703 4 C px
73 -7.898472 3 C px 132 7.627977 5 C py
Vector 133 Occ=0.000000D+00 E= 7.055962D-01
MO Center= -3.2D-01, 5.7D-01, 3.3D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -10.172261 7 C s 39 9.682744 2 C s
72 -8.817960 3 C s 155 8.519139 6 C s
101 -7.493089 4 C s 130 7.273434 5 C s
43 5.354159 2 C s 132 5.356294 5 C py
213 -5.112311 8 N s 97 4.738699 4 C s
Vector 134 Occ=0.000000D+00 E= 7.166169D-01
MO Center= -3.4D-01, -4.4D-01, -1.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.875866 6 C s 184 -10.447854 7 C s
39 8.581180 2 C s 213 7.080092 8 N s
101 6.489039 4 C s 217 -4.901162 8 N s
43 -4.562547 2 C s 73 -3.925357 3 C px
185 -3.783389 7 C px 68 -3.674013 3 C s
Vector 135 Occ=0.000000D+00 E= 7.330053D-01
MO Center= -5.9D-01, 5.9D-01, -7.9D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.154179 4 C s 43 -2.558077 2 C s
73 -1.703503 3 C px 39 1.618546 2 C s
45 -1.397355 2 C py 246 1.384015 9 O s
187 1.374496 7 C pz 275 -1.311165 10 O s
158 -1.269600 6 C pz 220 1.214979 8 N pz
Vector 136 Occ=0.000000D+00 E= 7.439590D-01
MO Center= -1.1D+00, 8.6D-01, 3.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.479010 4 C s 184 -7.390369 7 C s
43 -6.627624 2 C s 155 6.029793 6 C s
39 5.408697 2 C s 73 -3.443147 3 C px
45 -3.327590 2 C py 102 -2.852290 4 C px
185 -2.829564 7 C px 74 -2.774485 3 C py
Vector 137 Occ=0.000000D+00 E= 7.640671D-01
MO Center= -3.4D-02, 1.9D-01, 5.2D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.266414 7 C s 39 -6.436851 2 C s
213 5.292326 8 N s 155 -4.401076 6 C s
101 -3.462627 4 C s 43 3.376957 2 C s
156 3.218926 6 C px 74 2.771931 3 C py
128 2.727385 5 C py 14 2.661955 1 O s
Vector 138 Occ=0.000000D+00 E= 7.768838D-01
MO Center= -6.5D-01, 1.4D+00, 1.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.231178 2 C py 128 -8.963430 5 C py
69 8.288831 3 C px 184 7.068282 7 C s
98 6.967289 4 C px 68 -6.378304 3 C s
185 -6.314197 7 C px 70 6.070784 3 C py
99 -5.913032 4 C py 43 -5.554731 2 C s
Vector 139 Occ=0.000000D+00 E= 7.890119D-01
MO Center= 6.5D-02, 5.7D-01, -3.8D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.450691 7 C s 41 7.378027 2 C py
72 -6.565864 3 C s 157 -5.748378 6 C py
126 5.259980 5 C s 155 -5.057413 6 C s
132 4.663810 5 C py 102 -4.180707 4 C px
69 4.143215 3 C px 130 4.067705 5 C s
Vector 140 Occ=0.000000D+00 E= 8.031146D-01
MO Center= 2.7D-01, 3.1D-01, 2.2D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.370747 3 C s 130 -9.478553 5 C s
68 -7.131510 3 C s 102 6.963836 4 C px
132 -6.791646 5 C py 155 5.488548 6 C s
101 5.093621 4 C s 159 -4.847272 6 C s
14 3.999251 1 O s 40 3.963240 2 C px
Vector 141 Occ=0.000000D+00 E= 8.094434D-01
MO Center= -1.6D-01, -3.0D-01, -1.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.871295 8 N s 126 -6.668338 5 C s
72 -6.401255 3 C s 184 -4.857012 7 C s
41 -4.738176 2 C py 157 4.597868 6 C py
130 4.547110 5 C s 68 4.144978 3 C s
155 -4.088521 6 C s 102 -3.980872 4 C px
Vector 142 Occ=0.000000D+00 E= 8.243003D-01
MO Center= 4.7D-01, -5.8D-01, -9.3D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.723044 3 C s 126 -6.929882 5 C s
102 6.767901 4 C px 132 -6.655024 5 C py
217 -6.367942 8 N s 157 6.064972 6 C py
213 5.227146 8 N s 39 4.464424 2 C s
128 4.435219 5 C py 189 -4.391327 7 C px
Vector 143 Occ=0.000000D+00 E= 8.531023D-01
MO Center= 8.5D-03, 2.3D-01, -1.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.825765 7 C s 156 11.593736 6 C px
128 8.792639 5 C py 97 -7.700439 4 C s
72 -6.732124 3 C s 185 6.302911 7 C px
213 -6.263322 8 N s 40 -4.724730 2 C px
132 4.525121 5 C py 101 -4.466227 4 C s
Vector 144 Occ=0.000000D+00 E= 8.704752D-01
MO Center= -3.1D-02, 4.1D-01, -1.9D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.104481 3 C s 130 -11.389655 5 C s
132 -8.951798 5 C py 102 6.381381 4 C px
159 -6.411841 6 C s 101 5.138614 4 C s
127 -4.737124 5 C px 157 -4.734085 6 C py
126 4.477115 5 C s 217 4.477698 8 N s
Vector 145 Occ=0.000000D+00 E= 8.766428D-01
MO Center= -1.2D-01, -4.2D-01, 3.7D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.921632 8 N s 189 -5.882719 7 C px
275 -5.862553 10 O s 184 -5.567837 7 C s
73 -5.308009 3 C px 43 -5.023959 2 C s
44 4.499324 2 C px 155 4.182546 6 C s
160 4.125094 6 C px 101 4.062731 4 C s
Vector 146 Occ=0.000000D+00 E= 9.043283D-01
MO Center= -1.1D-01, 3.3D-01, 1.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.137541 7 C s 43 7.656195 2 C s
156 7.657441 6 C px 97 -7.353941 4 C s
304 7.133280 11 O s 101 -6.271607 4 C s
102 6.219046 4 C px 73 6.131818 3 C px
130 -6.089901 5 C s 127 -5.903753 5 C px
Vector 147 Occ=0.000000D+00 E= 9.136351D-01
MO Center= -2.0D-01, 5.6D-01, 2.7D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.096433 3 C s 101 15.275742 4 C s
43 -11.683234 2 C s 130 -11.292970 5 C s
132 -8.126220 5 C py 40 7.897131 2 C px
159 -7.815873 6 C s 14 7.392653 1 O s
45 -6.999444 2 C py 188 -6.206741 7 C s
Vector 148 Occ=0.000000D+00 E= 9.295740D-01
MO Center= 1.2D-01, -6.2D-03, 1.5D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.061159 3 C s 155 -7.308191 6 C s
130 -6.506951 5 C s 132 -5.742804 5 C py
128 -5.612568 5 C py 68 -4.871489 3 C s
97 4.807558 4 C s 102 4.756780 4 C px
304 3.473554 11 O s 159 -3.405513 6 C s
Vector 149 Occ=0.000000D+00 E= 9.397460D-01
MO Center= -7.9D-01, 7.5D-01, 8.7D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.810580 2 C s 101 -9.448772 4 C s
45 5.562940 2 C py 73 5.550153 3 C px
184 5.035301 7 C s 213 4.932665 8 N s
14 -4.236813 1 O s 40 -3.747667 2 C px
102 3.458193 4 C px 157 3.241426 6 C py
Vector 150 Occ=0.000000D+00 E= 9.689962D-01
MO Center= -1.3D-01, 6.6D-01, 1.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 5.928309 6 C py 213 5.630284 8 N s
68 5.126979 3 C s 101 -4.651305 4 C s
43 4.555695 2 C s 97 -4.051503 4 C s
70 -3.325129 3 C py 304 -3.257206 11 O s
128 2.912395 5 C py 14 -2.796524 1 O s
Vector 151 Occ=0.000000D+00 E= 9.971538D-01
MO Center= -1.5D-01, 8.2D-02, -6.5D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.119846 3 C s 126 7.333532 5 C s
130 -6.679859 5 C s 97 -6.098390 4 C s
157 -5.971504 6 C py 68 5.817612 3 C s
101 5.269736 4 C s 155 -5.157842 6 C s
132 -4.516768 5 C py 39 -4.116638 2 C s
Vector 152 Occ=0.000000D+00 E= 1.016947D+00
MO Center= 9.0D-01, 4.8D-02, -3.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.167521 6 C s 157 6.903061 6 C py
128 6.513620 5 C py 101 5.872370 4 C s
304 -5.642371 11 O s 131 5.175682 5 C px
126 -4.974812 5 C s 97 -4.669805 4 C s
43 -4.574149 2 C s 214 -4.002395 8 N px
Vector 153 Occ=0.000000D+00 E= 1.021577D+00
MO Center= -8.4D-01, -1.4D-01, 1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.123807 5 C s 156 -5.906066 6 C px
72 5.846124 3 C s 128 -4.999425 5 C py
157 -4.922193 6 C py 155 -4.863236 6 C s
213 -4.386724 8 N s 275 4.272193 10 O s
130 -4.241246 5 C s 44 -3.943689 2 C px
Vector 154 Occ=0.000000D+00 E= 1.022100D+00
MO Center= 4.3D-01, -2.3D-01, -3.6D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.612473 6 C s 39 10.214536 2 C s
68 -9.836045 3 C s 72 -9.171844 3 C s
97 8.149230 4 C s 130 7.393588 5 C s
132 5.738284 5 C py 102 -5.399726 4 C px
70 4.645875 3 C py 184 -4.116396 7 C s
Vector 155 Occ=0.000000D+00 E= 1.024915D+00
MO Center= -1.2D+00, 1.0D-01, 2.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.264895 3 C s 97 -11.144322 4 C s
68 9.905900 3 C s 130 -8.894020 5 C s
14 -6.492890 1 O s 132 -6.114301 5 C py
44 -5.898991 2 C px 102 5.898448 4 C px
184 4.323471 7 C s 73 4.255691 3 C px
Vector 156 Occ=0.000000D+00 E= 1.039512D+00
MO Center= 5.1D-01, 3.7D-02, -1.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.126938 3 C s 101 15.763141 4 C s
130 -13.659993 5 C s 132 -10.752988 5 C py
184 -10.645413 7 C s 126 10.235215 5 C s
43 -9.660088 2 C s 159 -9.529304 6 C s
45 -7.657923 2 C py 39 6.743901 2 C s
Vector 157 Occ=0.000000D+00 E= 1.048949D+00
MO Center= 4.0D-01, 5.1D-02, -3.3D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 23.778781 5 C s 97 -22.602047 4 C s
68 20.573329 3 C s 39 -16.549399 2 C s
155 -15.215544 6 C s 184 10.884234 7 C s
99 9.317723 4 C py 127 -8.814743 5 C px
43 -8.456490 2 C s 70 -7.906403 3 C py
Vector 158 Occ=0.000000D+00 E= 1.053673D+00
MO Center= 4.8D-01, -4.5D-02, -5.0D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.317862 3 C s 130 -10.653539 5 C s
132 -9.149347 5 C py 102 7.695468 4 C px
159 -6.247407 6 C s 217 5.895696 8 N s
213 5.796777 8 N s 73 4.567539 3 C px
246 -4.531141 9 O s 126 -4.328544 5 C s
Vector 159 Occ=0.000000D+00 E= 1.059072D+00
MO Center= 4.5D-01, -6.3D-01, -1.3D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.056847 2 C s 155 14.763362 6 C s
68 -12.684541 3 C s 184 -11.705987 7 C s
126 -11.191617 5 C s 97 10.673917 4 C s
72 9.198795 3 C s 130 -6.380599 5 C s
186 -5.791143 7 C py 40 5.695871 2 C px
Vector 160 Occ=0.000000D+00 E= 1.069207D+00
MO Center= -1.4D+00, 9.1D-02, 3.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.742463 3 C s 155 7.229873 6 C s
126 -5.623643 5 C s 130 -5.559142 5 C s
132 -5.053549 5 C py 101 4.106139 4 C s
159 -3.721318 6 C s 102 2.873583 4 C px
157 2.781851 6 C py 128 2.474987 5 C py
Vector 161 Occ=0.000000D+00 E= 1.072399D+00
MO Center= -2.2D-01, 7.3D-02, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.500001 4 C s 39 11.987891 2 C s
126 -10.337658 5 C s 68 -10.223099 3 C s
184 -9.562566 7 C s 101 5.775104 4 C s
99 -5.071498 4 C py 186 -4.573052 7 C py
69 -4.239620 3 C px 45 -3.986114 2 C py
Vector 162 Occ=0.000000D+00 E= 1.080683D+00
MO Center= -1.0D-01, -3.3D-01, 1.6D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 20.202332 5 C s 155 -19.692086 6 C s
184 16.992770 7 C s 39 -13.356260 2 C s
157 -10.149429 6 C py 68 9.889739 3 C s
186 7.739465 7 C py 127 -5.391785 5 C px
40 -4.832359 2 C px 97 -4.515234 4 C s
Vector 163 Occ=0.000000D+00 E= 1.092395D+00
MO Center= -8.0D-01, 3.2D-01, 1.9D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.544682 3 C s 39 -8.216712 2 C s
97 -8.115607 4 C s 130 -7.260906 5 C s
126 5.700730 5 C s 101 5.525055 4 C s
132 -5.357463 5 C py 185 -4.302900 7 C px
159 -4.060072 6 C s 68 -3.806310 3 C s
Vector 164 Occ=0.000000D+00 E= 1.097531D+00
MO Center= 1.0D+00, -7.7D-01, -5.8D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.516698 10 O s 72 -6.643575 3 C s
217 -5.377426 8 N s 246 -4.691602 9 O s
132 4.472248 5 C py 220 -4.080316 8 N pz
130 4.031564 5 C s 219 3.956952 8 N py
214 3.635536 8 N px 161 -3.486523 6 C py
Vector 165 Occ=0.000000D+00 E= 1.108661D+00
MO Center= -5.6D-01, 4.0D-01, 2.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 19.755629 7 C s 72 11.493317 3 C s
217 -10.709850 8 N s 101 9.987641 4 C s
97 -8.971730 4 C s 186 8.735371 7 C py
126 8.690857 5 C s 155 -8.300128 6 C s
39 -8.237266 2 C s 157 -8.107185 6 C py
Vector 166 Occ=0.000000D+00 E= 1.114864D+00
MO Center= 8.9D-02, 2.8D-01, 1.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.192948 5 C s 101 -8.218898 4 C s
43 8.080931 2 C s 155 -4.932972 6 C s
73 4.794539 3 C px 39 -4.565164 2 C s
157 -3.985861 6 C py 45 3.942653 2 C py
68 3.230473 3 C s 128 -3.141474 5 C py
Vector 167 Occ=0.000000D+00 E= 1.127531D+00
MO Center= -1.3D-01, -6.8D-03, -3.2D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 18.497194 7 C s 68 14.297756 3 C s
155 -10.662694 6 C s 39 -10.158678 2 C s
97 -8.875278 4 C s 101 -7.451976 4 C s
156 7.326332 6 C px 43 7.138414 2 C s
127 -6.621331 5 C px 217 -6.177892 8 N s
Vector 168 Occ=0.000000D+00 E= 1.132435D+00
MO Center= 5.0D-01, 4.0D-01, -2.0D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -11.771793 4 C s 43 11.282824 2 C s
97 -10.573079 4 C s 68 9.088796 3 C s
217 -8.231944 8 N s 73 6.425699 3 C px
128 5.241050 5 C py 99 5.191570 4 C py
45 5.163824 2 C py 102 4.900939 4 C px
Vector 169 Occ=0.000000D+00 E= 1.149914D+00
MO Center= -3.1D-01, 7.7D-02, -1.2D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 13.328612 4 C s 184 -9.537607 7 C s
39 -7.013297 2 C s 155 6.214415 6 C s
101 -6.040192 4 C s 43 5.866421 2 C s
69 -5.248949 3 C px 185 -5.187027 7 C px
10 4.132711 1 O s 68 -3.711970 3 C s
Vector 170 Occ=0.000000D+00 E= 1.156572D+00
MO Center= 2.3D-01, -2.3D-01, -6.4D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 16.960449 7 C s 97 -14.735628 4 C s
126 14.311743 5 C s 39 -13.213948 2 C s
155 -12.898985 6 C s 217 11.745299 8 N s
72 9.981552 3 C s 246 -9.598083 9 O s
40 -9.181322 2 C px 68 8.523433 3 C s
Vector 171 Occ=0.000000D+00 E= 1.163545D+00
MO Center= -4.7D-01, 2.6D-01, 2.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.509272 3 C s 184 11.407868 7 C s
97 -10.866336 4 C s 155 -7.013120 6 C s
101 6.940071 4 C s 40 -6.197155 2 C px
43 -5.713504 2 C s 70 -4.875940 3 C py
156 4.173317 6 C px 44 -3.816497 2 C px
Vector 172 Occ=0.000000D+00 E= 1.182417D+00
MO Center= -5.9D-01, 5.4D-01, 4.5D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 10.258736 2 C px 10 8.557079 1 O s
72 -8.276880 3 C s 68 -7.450002 3 C s
101 -7.335371 4 C s 126 -7.299254 5 C s
70 5.836160 3 C py 300 5.643389 11 O s
130 5.194609 5 C s 97 5.115349 4 C s
Vector 173 Occ=0.000000D+00 E= 1.190248D+00
MO Center= -2.1D-01, 1.2D+00, 4.5D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 20.228851 3 C s 155 -12.203382 6 C s
97 -9.861249 4 C s 184 9.241927 7 C s
39 -6.765541 2 C s 98 6.742309 4 C px
157 -5.315225 6 C py 40 -5.203466 2 C px
70 -5.229258 3 C py 69 5.195966 3 C px
Vector 174 Occ=0.000000D+00 E= 1.204846D+00
MO Center= 5.1D-01, -5.4D-01, -2.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.359515 5 C s 275 -8.917909 10 O s
97 -8.231413 4 C s 68 7.892784 3 C s
217 7.312121 8 N s 39 -6.133844 2 C s
127 -5.534913 5 C px 155 -5.026372 6 C s
99 4.890075 4 C py 219 -4.492846 8 N py
Vector 175 Occ=0.000000D+00 E= 1.209165D+00
MO Center= -1.2D-01, -2.2D-01, 9.1D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -11.915855 5 C s 275 -11.667713 10 O s
72 11.161052 3 C s 217 7.341866 8 N s
130 -7.297055 5 C s 132 -6.628452 5 C py
246 6.233982 9 O s 101 6.095855 4 C s
68 -5.982164 3 C s 159 -5.685817 6 C s
Vector 176 Occ=0.000000D+00 E= 1.221055D+00
MO Center= 5.8D-01, 1.4D-01, -1.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.909401 2 C s 217 -10.263935 8 N s
101 7.657489 4 C s 43 -6.165319 2 C s
184 -5.822162 7 C s 275 5.545196 10 O s
213 5.402737 8 N s 242 -4.652603 9 O s
271 -4.596581 10 O s 73 -4.178156 3 C px
Vector 177 Occ=0.000000D+00 E= 1.231811D+00
MO Center= 6.4D-01, -8.6D-01, -2.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 17.122563 9 O s 126 14.586006 5 C s
217 -14.120376 8 N s 39 -10.909487 2 C s
218 -9.125464 8 N px 184 7.832134 7 C s
242 -7.339816 9 O s 155 -7.049773 6 C s
157 -6.543106 6 C py 220 6.414715 8 N pz
Vector 178 Occ=0.000000D+00 E= 1.239810D+00
MO Center= -2.4D-01, 1.8D-02, 2.6D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 15.270700 7 C s 39 -11.270429 2 C s
155 -9.012456 6 C s 40 -8.260005 2 C px
68 6.840261 3 C s 126 6.224240 5 C s
10 -6.173017 1 O s 217 -6.093489 8 N s
72 -5.595510 3 C s 102 -5.208492 4 C px
Vector 179 Occ=0.000000D+00 E= 1.262068D+00
MO Center= 2.6D-01, -6.6D-01, -1.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.891277 10 O s 72 -10.252092 3 C s
271 -8.605108 10 O s 39 8.441269 2 C s
246 -7.422634 9 O s 132 7.366684 5 C py
242 7.118346 9 O s 217 -6.342052 8 N s
130 6.150506 5 C s 68 -5.720880 3 C s
Vector 180 Occ=0.000000D+00 E= 1.271007D+00
MO Center= -3.3D-01, 1.0D+00, 7.9D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 21.665742 3 C s 155 -19.255322 6 C s
97 -15.698098 4 C s 43 -14.797256 2 C s
184 13.445614 7 C s 98 13.013109 4 C px
39 -12.929427 2 C s 101 12.526111 4 C s
69 11.751678 3 C px 72 -11.685070 3 C s
Vector 181 Occ=0.000000D+00 E= 1.280446D+00
MO Center= 5.0D-01, -4.2D-01, 5.3D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 19.799172 2 C s 97 13.772196 4 C s
184 -12.721858 7 C s 68 -11.330200 3 C s
127 9.315491 5 C px 275 -8.623205 10 O s
99 -8.357728 4 C py 126 -8.073246 5 C s
271 7.831412 10 O s 186 -7.385466 7 C py
Vector 182 Occ=0.000000D+00 E= 1.293077D+00
MO Center= -2.9D-01, 1.6D-01, 3.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.694185 4 C s 155 -8.960107 6 C s
69 -7.995798 3 C px 41 -5.976548 2 C py
101 -5.252653 4 C s 217 5.272801 8 N s
43 5.110041 2 C s 74 4.575469 3 C py
98 -4.494249 4 C px 102 4.466148 4 C px
Vector 183 Occ=0.000000D+00 E= 1.300239D+00
MO Center= -6.4D-01, 2.7D-01, 6.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 15.969806 6 C s 68 -9.231855 3 C s
72 -9.075287 3 C s 184 8.855122 7 C s
217 -8.806570 8 N s 126 -8.563949 5 C s
41 7.679103 2 C py 97 7.366492 4 C s
127 6.574216 5 C px 130 5.902442 5 C s
Vector 184 Occ=0.000000D+00 E= 1.318086D+00
MO Center= -5.8D-01, 3.2D-01, 1.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.141046 3 C s 39 -13.954738 2 C s
97 -11.951209 4 C s 126 9.926469 5 C s
70 -5.563275 3 C py 40 -5.433425 2 C px
99 5.387098 4 C py 127 -5.255361 5 C px
10 -4.699714 1 O s 98 4.176012 4 C px
Vector 185 Occ=0.000000D+00 E= 1.329926D+00
MO Center= -7.5D-02, 3.6D-01, 5.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.693291 6 C s 184 -12.795642 7 C s
68 11.649458 3 C s 97 -10.550930 4 C s
156 -6.297294 6 C px 185 -4.639472 7 C px
217 -4.475487 8 N s 98 4.145453 4 C px
72 -3.878232 3 C s 151 -3.737810 6 C s
Vector 186 Occ=0.000000D+00 E= 1.348500D+00
MO Center= -5.2D-01, 9.1D-01, 9.3D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.471026 6 C s 126 -5.062161 5 C s
184 -4.898806 7 C s 97 -4.395457 4 C s
39 4.349535 2 C s 186 -4.305231 7 C py
128 3.620371 5 C py 72 -3.350510 3 C s
41 -3.246089 2 C py 190 -3.126763 7 C py
Vector 187 Occ=0.000000D+00 E= 1.354525D+00
MO Center= 1.5D-01, 1.1D+00, -5.5D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 22.596638 7 C s 155 -14.478599 6 C s
127 -9.557033 5 C px 156 9.365352 6 C px
39 -9.282015 2 C s 97 -8.750451 4 C s
157 -7.405642 6 C py 40 -6.781807 2 C px
185 6.754639 7 C px 300 6.601178 11 O s
Vector 188 Occ=0.000000D+00 E= 1.367461D+00
MO Center= -4.6D-01, 1.5D+00, 8.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.600107 5 C s 68 -9.056145 3 C s
155 -8.338254 6 C s 98 -6.266523 4 C px
69 -5.895227 3 C px 99 5.464721 4 C py
41 -5.426433 2 C py 74 -4.971070 3 C py
128 4.129309 5 C py 70 -3.796204 3 C py
Vector 189 Occ=0.000000D+00 E= 1.380717D+00
MO Center= -8.7D-01, 8.7D-01, 1.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 14.240289 6 C px 128 12.880117 5 C py
185 9.407316 7 C px 39 -8.201201 2 C s
184 7.901715 7 C s 98 -6.237113 4 C px
41 -6.154099 2 C py 70 -5.945962 3 C py
126 -5.884901 5 C s 99 5.841491 4 C py
Vector 190 Occ=0.000000D+00 E= 1.400517D+00
MO Center= -1.4D-02, 3.0D-01, 1.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 23.914857 5 C s 97 -12.867153 4 C s
155 -12.098063 6 C s 39 12.013122 2 C s
127 -10.009143 5 C px 72 7.395498 3 C s
300 7.328974 11 O s 101 6.690495 4 C s
157 -6.225159 6 C py 99 5.521644 4 C py
Vector 191 Occ=0.000000D+00 E= 1.403809D+00
MO Center= 3.2D-01, 7.9D-01, -1.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.927260 4 C s 72 -8.749667 3 C s
127 8.679035 5 C px 155 7.459380 6 C s
126 -7.205398 5 C s 130 7.028309 5 C s
300 -6.889465 11 O s 43 -5.754580 2 C s
102 -5.425045 4 C px 157 4.924287 6 C py
Vector 192 Occ=0.000000D+00 E= 1.410718D+00
MO Center= -2.3D-01, 5.9D-01, 1.9D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.030847 2 C s 184 -10.012088 7 C s
43 -8.546506 2 C s 102 -7.738663 4 C px
130 7.550347 5 C s 72 -7.423781 3 C s
101 7.030008 4 C s 73 -6.715861 3 C px
97 -6.502190 4 C s 155 6.530671 6 C s
Vector 193 Occ=0.000000D+00 E= 1.421036D+00
MO Center= -1.1D+00, 4.6D-01, 1.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.777264 3 C s 41 -11.938147 2 C py
185 10.598354 7 C px 157 8.457313 6 C py
128 7.865391 5 C py 156 7.521602 6 C px
70 -7.325393 3 C py 97 -7.119915 4 C s
10 -6.541837 1 O s 39 -5.839987 2 C s
Vector 194 Occ=0.000000D+00 E= 1.446032D+00
MO Center= -2.4D-01, 6.8D-01, 8.5D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 23.683915 2 C s 184 -21.626061 7 C s
97 21.223900 4 C s 155 20.624553 6 C s
68 -20.292185 3 C s 126 -19.815058 5 C s
72 11.978513 3 C s 43 10.281108 2 C s
102 9.129330 4 C px 130 -8.814888 5 C s
Vector 195 Occ=0.000000D+00 E= 1.460688D+00
MO Center= 1.2D-01, -3.4D-01, 2.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 20.766113 6 C s 39 17.046190 2 C s
184 -14.412329 7 C s 97 12.264954 4 C s
126 -12.301363 5 C s 68 -12.066537 3 C s
186 -6.706552 7 C py 40 5.905611 2 C px
127 5.662804 5 C px 98 -5.063892 4 C px
Vector 196 Occ=0.000000D+00 E= 1.467305D+00
MO Center= -2.9D-01, 5.2D-01, 6.4D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 29.404045 7 C s 155 -23.057737 6 C s
126 20.418099 5 C s 68 17.571943 3 C s
97 -17.213445 4 C s 43 15.986055 2 C s
39 -15.220871 2 C s 101 -14.922887 4 C s
102 11.708880 4 C px 156 11.449720 6 C px
Vector 197 Occ=0.000000D+00 E= 1.486069D+00
MO Center= 4.8D-01, 1.2D+00, -1.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 24.267129 4 C s 68 -18.489469 3 C s
39 16.097947 2 C s 126 -15.266077 5 C s
155 14.122536 6 C s 184 -13.631706 7 C s
156 -7.032542 6 C px 127 6.107825 5 C px
185 -5.341892 7 C px 40 4.852836 2 C px
Vector 198 Occ=0.000000D+00 E= 1.515653D+00
MO Center= -1.4D-01, 5.1D-01, 4.5D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.857690 5 C s 157 -7.361594 6 C py
213 -5.363427 8 N s 73 -5.116472 3 C px
130 4.568200 5 C s 127 -4.416460 5 C px
72 -4.301057 3 C s 41 3.572776 2 C py
43 -3.397917 2 C s 70 3.348458 3 C py
Vector 199 Occ=0.000000D+00 E= 1.542172D+00
MO Center= 1.2D-01, -8.2D-01, -1.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.470789 3 C s 97 -7.410332 4 C s
43 -6.301324 2 C s 185 5.484913 7 C px
41 -4.895533 2 C py 155 -4.449704 6 C s
102 -4.370323 4 C px 126 4.339624 5 C s
73 -4.288417 3 C px 101 4.179084 4 C s
Vector 200 Occ=0.000000D+00 E= 1.564096D+00
MO Center= 1.5D-01, -6.4D-01, -3.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -12.856193 8 N s 126 12.574668 5 C s
155 -11.668258 6 C s 157 -10.762107 6 C py
97 -9.313013 4 C s 127 -8.941054 5 C px
184 8.175372 7 C s 156 6.636126 6 C px
68 5.429803 3 C s 186 5.245396 7 C py
Vector 201 Occ=0.000000D+00 E= 1.610608D+00
MO Center= -3.1D-01, -1.4D-01, 6.5D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -5.321196 4 C s 43 5.162654 2 C s
184 5.159401 7 C s 73 3.950024 3 C px
97 -3.854953 4 C s 213 -3.469357 8 N s
156 3.084740 6 C px 45 2.642697 2 C py
351 -2.535196 15 H s 186 -2.390126 7 C py
Vector 202 Occ=0.000000D+00 E= 1.641132D+00
MO Center= 1.8D-01, -9.1D-02, 9.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.701508 3 C s 102 4.009451 4 C px
97 3.633102 4 C s 43 3.567651 2 C s
132 -3.565753 5 C py 130 -3.448968 5 C s
73 3.097949 3 C px 68 -2.846596 3 C s
184 2.693304 7 C s 215 2.563909 8 N py
Vector 203 Occ=0.000000D+00 E= 1.653389D+00
MO Center= -3.2D-03, -5.8D-01, -2.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.527785 4 C s 184 -6.239871 7 C s
126 -5.857096 5 C s 157 5.427215 6 C py
68 -4.983570 3 C s 39 4.190467 2 C s
127 3.806752 5 C px 69 -3.700476 3 C px
213 3.692431 8 N s 98 -3.437030 4 C px
Vector 204 Occ=0.000000D+00 E= 1.702891D+00
MO Center= 1.1D+00, -3.5D-01, -2.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 -5.348286 8 N py 155 5.145718 6 C s
213 -5.008946 8 N s 157 -4.726121 6 C py
68 -4.524317 3 C s 97 3.567238 4 C s
39 3.286503 2 C s 214 3.207264 8 N px
40 2.415004 2 C px 72 -2.079248 3 C s
Vector 205 Occ=0.000000D+00 E= 1.734632D+00
MO Center= 6.9D-01, -1.3D+00, -1.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.111322 7 C s 156 5.786397 6 C px
155 -4.324189 6 C s 214 -4.344549 8 N px
39 -3.852578 2 C s 242 3.496849 9 O s
271 -3.374290 10 O s 216 2.892905 8 N pz
185 2.757972 7 C px 40 -2.275526 2 C px
Vector 206 Occ=0.000000D+00 E= 1.752885D+00
MO Center= -8.4D-01, 1.8D-01, 4.4D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 5.980254 6 C py 215 4.710766 8 N py
213 4.503730 8 N s 184 -4.452978 7 C s
156 -3.735592 6 C px 72 3.415146 3 C s
126 -3.206191 5 C s 127 2.794316 5 C px
132 -2.270236 5 C py 101 2.253264 4 C s
Vector 207 Occ=0.000000D+00 E= 1.756824D+00
MO Center= -2.4D-01, 1.3D-01, 1.4D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.216263 5 C s 97 -4.223723 4 C s
157 -4.127907 6 C py 127 -3.378681 5 C px
213 -3.182022 8 N s 72 -3.129538 3 C s
155 -3.105002 6 C s 214 2.586233 8 N px
101 -2.044518 4 C s 242 -1.937962 9 O s
Vector 208 Occ=0.000000D+00 E= 1.797220D+00
MO Center= 7.7D-01, -1.0D+00, -1.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 15.702856 8 N s 217 -9.306835 8 N s
157 4.479366 6 C py 209 -3.390173 8 N s
126 -2.983635 5 C s 215 2.976493 8 N py
102 2.830729 4 C px 72 2.806484 3 C s
185 2.801085 7 C px 43 2.731448 2 C s
Vector 209 Occ=0.000000D+00 E= 1.864805D+00
MO Center= -1.1D-01, 1.5D+00, 4.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.145780 3 C s 98 5.579171 4 C px
97 -5.199056 4 C s 69 4.815432 3 C px
112 4.805297 4 C dxy 83 4.708554 3 C dxy
43 -3.526055 2 C s 101 3.528161 4 C s
156 -3.007372 6 C px 128 -2.964956 5 C py
Vector 210 Occ=0.000000D+00 E= 1.873007D+00
MO Center= -2.8D-03, 4.4D-01, 2.2D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.125008 8 N s 144 1.785047 5 C dyz
171 1.576981 6 C dxz 57 -1.546573 2 C dyz
209 -1.454871 8 N s 217 -1.407059 8 N s
43 1.383389 2 C s 84 -1.328850 3 C dxz
185 1.246468 7 C px 232 -1.201184 8 N dzz
Vector 211 Occ=0.000000D+00 E= 1.884454D+00
MO Center= -1.7D-01, 2.1D-01, 1.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.871669 7 C s 72 4.601495 3 C s
155 -3.766603 6 C s 56 -3.315586 2 C dyy
68 2.705027 3 C s 130 -2.675250 5 C s
156 2.648732 6 C px 132 -2.567630 5 C py
198 2.509432 7 C dxx 101 2.462267 4 C s
Vector 212 Occ=0.000000D+00 E= 1.909513D+00
MO Center= -3.0D-01, 3.4D-01, -7.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.825009 4 C s 68 -4.667120 3 C s
127 4.374586 5 C px 126 -4.189738 5 C s
155 3.852738 6 C s 157 3.696352 6 C py
39 3.386837 2 C s 213 -3.184845 8 N s
143 -3.109628 5 C dyy 69 -2.809301 3 C px
Vector 213 Occ=0.000000D+00 E= 1.917228D+00
MO Center= -9.4D-01, 3.7D-01, 1.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.655352 4 C s 68 -7.448593 3 C s
184 -6.604950 7 C s 127 6.331887 5 C px
155 6.019378 6 C s 126 -5.759782 5 C s
39 5.661999 2 C s 40 4.650191 2 C px
56 4.560817 2 C dyy 157 4.569846 6 C py
Vector 214 Occ=0.000000D+00 E= 1.941329D+00
MO Center= -3.0D-01, 2.2D-02, 9.5D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.129200 6 C s 128 1.881402 5 C py
68 -1.725376 3 C s 69 -1.718843 3 C px
98 -1.707268 4 C px 198 1.634850 7 C dxx
199 1.603922 7 C dxy 126 -1.487828 5 C s
56 -1.475863 2 C dyy 142 -1.445117 5 C dxz
Vector 215 Occ=0.000000D+00 E= 1.973775D+00
MO Center= -3.0D-02, -5.9D-01, -6.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.013500 7 C s 97 -7.188217 4 C s
68 6.822937 3 C s 155 -6.847014 6 C s
156 6.283144 6 C px 40 -5.934804 2 C px
185 4.654086 7 C px 39 -4.585907 2 C s
127 -3.614145 5 C px 201 3.472206 7 C dyy
Vector 216 Occ=0.000000D+00 E= 2.030711D+00
MO Center= -7.1D-01, 4.4D-01, 9.9D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.125633 7 C s 39 -6.457955 2 C s
213 -6.134909 8 N s 101 5.335047 4 C s
156 5.294617 6 C px 43 -5.164891 2 C s
127 -4.680395 5 C px 155 -4.633333 6 C s
53 4.455719 2 C dxx 97 -3.874521 4 C s
Vector 217 Occ=0.000000D+00 E= 2.066804D+00
MO Center= 8.6D-01, -1.1D+00, -1.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.838483 3 C s 101 2.662272 4 C s
157 -2.562841 6 C py 126 2.397007 5 C s
213 -2.368321 8 N s 128 -2.070851 5 C py
43 -1.966150 2 C s 156 -1.968227 6 C px
155 -1.899383 6 C s 130 -1.818284 5 C s
Vector 218 Occ=0.000000D+00 E= 2.121341D+00
MO Center= -1.3D-01, 3.8D-01, 2.7D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.431718 3 C s 213 6.316425 8 N s
102 5.474276 4 C px 199 5.240367 7 C dxy
170 4.883947 6 C dxy 331 4.732488 13 H s
85 -4.667113 3 C dyy 130 -4.618036 5 C s
351 -4.602980 15 H s 64 -4.536596 3 C s
Vector 219 Occ=0.000000D+00 E= 2.166323D+00
MO Center= 2.3D-01, -4.0D-01, -3.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 6.617017 4 C dxy 341 -6.563424 14 H s
331 6.224054 13 H s 83 6.192846 3 C dxy
10 -5.356821 1 O s 114 5.026706 4 C dyy
140 -5.010473 5 C dxx 85 -4.725244 3 C dyy
351 4.600588 15 H s 199 -4.541982 7 C dxy
Vector 220 Occ=0.000000D+00 E= 2.191481D+00
MO Center= 8.6D-01, -1.4D+00, -1.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.794345 8 N s 232 -3.224245 8 N dzz
72 -2.972813 3 C s 130 2.844073 5 C s
43 -2.816534 2 C s 230 -2.690069 8 N dyy
209 -2.603114 8 N s 73 -2.586797 3 C px
351 2.489658 15 H s 101 2.436396 4 C s
Vector 221 Occ=0.000000D+00 E= 2.253082D+00
MO Center= -1.6D+00, 2.9D-01, 2.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.086607 3 C s 321 -5.979862 12 H s
43 5.649939 2 C s 10 5.413198 1 O s
130 -5.369370 5 C s 73 5.330604 3 C px
39 -4.713632 2 C s 102 4.542183 4 C px
101 -4.492952 4 C s 12 4.161246 1 O py
Vector 222 Occ=0.000000D+00 E= 2.270544D+00
MO Center= 1.3D+00, 4.0D-01, -1.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 10.847172 11 O s 72 -8.064124 3 C s
361 -7.177783 16 H s 68 5.819718 3 C s
130 5.401570 5 C s 302 5.237268 11 O py
132 5.034864 5 C py 39 -4.655616 2 C s
213 -4.643983 8 N s 155 -4.558019 6 C s
Vector 223 Occ=0.000000D+00 E= 2.296478D+00
MO Center= 3.6D-01, -1.7D-01, -7.1D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 4.366594 5 C px 300 -4.316683 11 O s
170 3.904053 6 C dxy 155 3.662021 6 C s
199 2.933080 7 C dxy 72 2.870526 3 C s
101 2.545146 4 C s 301 2.373324 11 O px
97 2.344762 4 C s 68 -2.093105 3 C s
Vector 224 Occ=0.000000D+00 E= 2.349434D+00
MO Center= -4.3D-01, 5.9D-01, 6.4D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.568983 1 O s 300 -8.937508 11 O s
97 5.559677 4 C s 140 5.211856 5 C dxx
127 5.087897 5 C px 155 5.071000 6 C s
184 -5.083408 7 C s 53 -5.027180 2 C dxx
68 -4.754966 3 C s 40 4.686886 2 C px
Vector 225 Occ=0.000000D+00 E= 2.396526D+00
MO Center= -5.8D-01, 5.4D-01, 1.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.837625 1 O s 101 -8.067774 4 C s
126 7.261926 5 C s 43 6.645059 2 C s
213 -5.432387 8 N s 157 -4.946518 6 C py
53 -4.767066 2 C dxx 72 -4.753254 3 C s
127 -4.446223 5 C px 140 -4.220102 5 C dxx
Vector 226 Occ=0.000000D+00 E= 2.429711D+00
MO Center= 1.4D+00, -1.7D+00, -4.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.683408 9 O s 217 5.885776 8 N s
213 -5.050264 8 N s 155 -4.283606 6 C s
271 3.587949 10 O s 243 -3.345788 9 O px
214 -2.981288 8 N px 10 -2.532779 1 O s
245 2.424143 9 O pz 215 2.303890 8 N py
Vector 227 Occ=0.000000D+00 E= 2.434722D+00
MO Center= -4.3D-01, -4.4D-01, 1.7D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 5.070276 4 C dxy 68 5.041947 3 C s
83 5.043870 3 C dxy 271 5.042771 10 O s
331 4.829842 13 H s 341 -4.263573 14 H s
10 -3.801429 1 O s 85 -3.746333 3 C dyy
97 -3.713978 4 C s 242 -3.564281 9 O s
Vector 228 Occ=0.000000D+00 E= 2.457373D+00
MO Center= -6.0D-02, 2.0D-01, 9.5D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.711897 3 C s 39 -8.540545 2 C s
83 7.053249 3 C dxy 130 -7.064548 5 C s
112 6.771416 4 C dxy 68 6.736799 3 C s
97 -6.400710 4 C s 126 6.058595 5 C s
199 -5.993773 7 C dxy 331 5.638889 13 H s
Vector 229 Occ=0.000000D+00 E= 2.468363D+00
MO Center= 5.8D-01, 6.8D-01, -4.2D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.046613 11 O s 97 -6.132045 4 C s
68 4.903888 3 C s 127 -4.175660 5 C px
341 -4.081327 14 H s 141 3.984178 5 C dxy
331 3.804501 13 H s 101 3.765008 4 C s
114 3.739934 4 C dyy 112 3.688686 4 C dxy
Vector 230 Occ=0.000000D+00 E= 2.499927D+00
MO Center= 5.4D-01, -9.0D-01, -4.1D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.242385 4 C s 72 6.547309 3 C s
43 -6.482157 2 C s 271 4.545354 10 O s
130 -4.302150 5 C s 45 -3.961120 2 C py
242 -3.781009 9 O s 132 -3.504579 5 C py
199 -3.416749 7 C dxy 159 -3.289251 6 C s
Vector 231 Occ=0.000000D+00 E= 2.524451D+00
MO Center= -5.1D-01, 8.4D-01, 9.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.177654 3 C s 101 2.248807 4 C s
130 -2.189320 5 C s 199 -2.052707 7 C dxy
170 -1.746347 6 C dxy 351 1.733264 15 H s
132 -1.700607 5 C py 39 -1.540931 2 C s
43 -1.487352 2 C s 45 -1.264580 2 C py
Vector 232 Occ=0.000000D+00 E= 2.594510D+00
MO Center= 1.1D+00, -1.8D+00, -2.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.265474 8 N s 300 -3.842536 11 O s
155 3.408172 6 C s 157 3.273637 6 C py
126 -3.001722 5 C s 127 2.967435 5 C px
169 -2.699224 6 C dxx 184 -2.660852 7 C s
228 2.621319 8 N dxy 275 -2.490655 10 O s
Vector 233 Occ=0.000000D+00 E= 2.657224D+00
MO Center= -2.2D+00, 9.6D-01, 3.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.868090 3 C s 68 -3.426248 3 C s
130 -3.261698 5 C s 39 -2.973361 2 C s
14 2.919505 1 O s 199 2.284961 7 C dxy
101 2.181988 4 C s 351 -2.061736 15 H s
44 2.000180 2 C px 159 -1.978281 6 C s
Vector 234 Occ=0.000000D+00 E= 2.682612D+00
MO Center= 1.1D+00, 9.2D-01, -1.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.522518 5 C s 185 -2.866278 7 C px
128 -2.692054 5 C py 156 -2.685984 6 C px
157 -2.530618 6 C py 97 2.346276 4 C s
304 -2.260728 11 O s 68 -2.152758 3 C s
141 2.127913 5 C dxy 131 2.104399 5 C px
Vector 235 Occ=0.000000D+00 E= 2.710656D+00
MO Center= -7.9D-01, 1.5D+00, 1.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.415592 3 C s 97 -1.170167 4 C s
184 1.172277 7 C s 67 1.114322 3 C pz
155 -1.013215 6 C s 39 -0.856719 2 C s
63 -0.821462 3 C pz 96 0.769523 4 C pz
351 0.754114 15 H s 199 -0.717320 7 C dxy
Vector 236 Occ=0.000000D+00 E= 2.739729D+00
MO Center= -6.7D-01, 1.2D+00, 1.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.595001 5 C s 213 -1.395441 8 N s
157 -1.149027 6 C py 96 1.080506 4 C pz
185 -0.945264 7 C px 39 -0.892967 2 C s
38 -0.853912 2 C pz 67 -0.822096 3 C pz
92 -0.771133 4 C pz 128 -0.748045 5 C py
Vector 237 Occ=0.000000D+00 E= 2.783660D+00
MO Center= 1.1D-01, 3.4D-01, -9.9D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.058102 8 N s 213 1.756228 8 N s
72 1.644798 3 C s 246 -1.613077 9 O s
125 1.376366 5 C pz 300 -1.167866 11 O s
130 -1.127738 5 C s 183 -1.043802 7 C pz
160 -1.013231 6 C px 121 -0.950453 5 C pz
Vector 238 Occ=0.000000D+00 E= 2.810496D+00
MO Center= -4.1D-01, 7.7D-01, 7.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.740466 3 C s 101 3.294257 4 C s
130 -2.785807 5 C s 331 2.668431 13 H s
341 2.490606 14 H s 132 -2.424047 5 C py
40 -1.994007 2 C px 300 -1.998542 11 O s
68 1.736499 3 C s 10 -1.700001 1 O s
Vector 239 Occ=0.000000D+00 E= 2.839687D+00
MO Center= -2.5D-01, 1.3D+00, 4.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.183671 5 C s 184 -3.315031 7 C s
341 -3.319076 14 H s 40 3.242161 2 C px
127 -3.108868 5 C px 331 -3.122247 13 H s
155 -2.843182 6 C s 39 2.811923 2 C s
128 -2.570200 5 C py 68 -2.277289 3 C s
Vector 240 Occ=0.000000D+00 E= 2.916815D+00
MO Center= -4.5D-01, 9.5D-01, 6.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.567166 4 C s 72 2.404606 3 C s
184 2.300487 7 C s 126 -1.826582 5 C s
43 -1.786153 2 C s 156 1.484149 6 C px
39 -1.476262 2 C s 132 -1.307260 5 C py
130 -1.299682 5 C s 45 -1.130883 2 C py
Vector 241 Occ=0.000000D+00 E= 2.935534D+00
MO Center= -7.7D-01, 1.5D-01, 1.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.138432 7 C s 186 5.537217 7 C py
155 -5.029548 6 C s 157 -4.551627 6 C py
97 4.519865 4 C s 351 4.474166 15 H s
68 -3.639085 3 C s 213 -3.451563 8 N s
331 -2.909605 13 H s 275 -2.823406 10 O s
Vector 242 Occ=0.000000D+00 E= 3.002222D+00
MO Center= -4.5D-01, 7.2D-01, 7.7D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.671345 8 N s 246 -2.222685 9 O s
213 2.173188 8 N s 275 -1.770816 10 O s
72 1.635591 3 C s 130 -1.412421 5 C s
155 -1.144513 6 C s 39 1.126823 2 C s
159 -1.098087 6 C s 184 -1.014463 7 C s
Vector 243 Occ=0.000000D+00 E= 3.014171D+00
MO Center= -4.0D-01, 8.3D-01, 6.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.014648 8 N s 125 0.849706 5 C pz
86 -0.763536 3 C dyz 96 -0.763888 4 C pz
101 -0.748878 4 C s 275 -0.692154 10 O s
67 0.673321 3 C pz 183 0.662672 7 C pz
46 -0.638671 2 C pz 191 0.639370 7 C pz
Vector 244 Occ=0.000000D+00 E= 3.039511D+00
MO Center= -2.9D-01, 8.0D-01, 3.9D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.724874 5 C s 217 -1.541023 8 N s
72 1.524799 3 C s 213 -1.454884 8 N s
157 -1.216706 6 C py 101 1.154420 4 C s
127 -1.036853 5 C px 246 1.030108 9 O s
130 -0.991436 5 C s 132 -0.954821 5 C py
Vector 245 Occ=0.000000D+00 E= 3.088460D+00
MO Center= -1.1D+00, 7.5D-01, 1.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.882221 1 O s 300 5.940304 11 O s
126 4.510384 5 C s 157 -3.729263 6 C py
14 -3.545899 1 O s 101 -3.492473 4 C s
43 3.425625 2 C s 213 -3.081193 8 N s
127 -3.038958 5 C px 155 -2.749007 6 C s
Vector 246 Occ=0.000000D+00 E= 3.145027D+00
MO Center= 7.8D-01, -1.3D+00, -2.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.693948 8 N s 242 7.276239 9 O s
246 -7.058629 9 O s 271 5.711566 10 O s
275 -5.011385 10 O s 161 3.440948 6 C py
155 2.869615 6 C s 160 -2.609637 6 C px
157 2.472448 6 C py 351 -2.279129 15 H s
Vector 247 Occ=0.000000D+00 E= 3.165563D+00
MO Center= -3.8D-01, 1.1D+00, 7.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.193834 9 O s 300 -2.718563 11 O s
217 -2.354243 8 N s 68 2.329513 3 C s
242 -2.287696 9 O s 10 -1.983052 1 O s
275 -1.867800 10 O s 155 1.838935 6 C s
271 1.546026 10 O s 40 -1.500574 2 C px
Vector 248 Occ=0.000000D+00 E= 3.167217D+00
MO Center= 7.1D-01, -1.2D+00, -7.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.738680 10 O s 246 -9.426707 9 O s
271 -8.214295 10 O s 242 7.466510 9 O s
97 5.055595 4 C s 218 5.054661 8 N px
220 -4.495932 8 N pz 300 -4.088042 11 O s
155 3.605542 6 C s 219 3.331647 8 N py
Vector 249 Occ=0.000000D+00 E= 3.177505D+00
MO Center= 2.0D-01, 3.6D-01, 4.9D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.625546 7 C s 300 10.225698 11 O s
97 -9.893786 4 C s 68 9.447898 3 C s
155 -8.305825 6 C s 10 -6.056913 1 O s
127 -5.789299 5 C px 126 5.511755 5 C s
275 5.112822 10 O s 271 -4.767594 10 O s
Vector 250 Occ=0.000000D+00 E= 3.210774D+00
MO Center= -1.4D-01, 4.7D-01, -6.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.859490 9 O s 242 -5.370785 9 O s
10 5.067621 1 O s 275 -3.963870 10 O s
300 3.442490 11 O s 218 -3.038093 8 N px
126 2.982598 5 C s 217 -2.677908 8 N s
40 2.572209 2 C px 43 2.517817 2 C s
Vector 251 Occ=0.000000D+00 E= 3.216142D+00
MO Center= -6.6D-01, 6.6D-01, 1.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 3.844320 10 O s 246 -2.921414 9 O s
126 -2.256604 5 C s 300 -2.203333 11 O s
271 -1.981712 10 O s 218 1.852737 8 N px
242 1.516661 9 O s 127 1.492842 5 C px
220 -1.480791 8 N pz 97 1.453744 4 C s
Vector 252 Occ=0.000000D+00 E= 3.241348D+00
MO Center= -4.1D-01, 2.1D-01, 6.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.846842 3 C s 130 -5.486690 5 C s
102 4.655726 4 C px 132 -3.816165 5 C py
73 3.731815 3 C px 43 3.191915 2 C s
44 -2.680126 2 C px 103 -2.552885 4 C py
159 -2.228370 6 C s 14 -2.167249 1 O s
Vector 253 Occ=0.000000D+00 E= 3.243956D+00
MO Center= -3.8D-01, 1.0D+00, 6.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.461267 3 C s 184 2.235578 7 C s
97 -1.854340 4 C s 130 -1.739606 5 C s
155 -1.621264 6 C s 43 1.603654 2 C s
102 1.499438 4 C px 73 1.417686 3 C px
103 -1.363647 4 C py 101 -1.202329 4 C s
Vector 254 Occ=0.000000D+00 E= 3.256349D+00
MO Center= 7.5D-02, 9.3D-01, 1.9D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.761065 3 C s 300 4.315172 11 O s
101 3.923769 4 C s 43 -3.758569 2 C s
155 -3.421158 6 C s 97 -3.173658 4 C s
103 3.042633 4 C py 72 -2.877744 3 C s
40 -2.806790 2 C px 74 -2.577024 3 C py
Vector 255 Occ=0.000000D+00 E= 3.270821D+00
MO Center= -2.0D-01, 6.5D-01, 3.1D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.034971 6 C s 97 -1.967225 4 C s
242 1.971486 9 O s 184 1.671871 7 C s
68 -1.270809 3 C s 128 1.141364 5 C py
72 1.125372 3 C s 41 1.014925 2 C py
213 -1.013618 8 N s 246 -0.952437 9 O s
Vector 256 Occ=0.000000D+00 E= 3.292041D+00
MO Center= -4.1D-01, 6.0D-01, 8.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.873463 4 C s 184 -4.919724 7 C s
155 -4.846244 6 C s 217 4.524619 8 N s
101 -4.408119 4 C s 43 3.167911 2 C s
68 3.096654 3 C s 275 -3.084624 10 O s
72 -2.814725 3 C s 271 2.575222 10 O s
Vector 257 Occ=0.000000D+00 E= 3.296674D+00
MO Center= -5.0D-01, 1.3D+00, 7.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.855272 1 O s 184 -5.558451 7 C s
40 4.353888 2 C px 39 4.158162 2 C s
300 2.649667 11 O s 331 -2.594508 13 H s
127 -2.473621 5 C px 246 -2.451119 9 O s
242 2.357873 9 O s 97 2.305100 4 C s
Vector 258 Occ=0.000000D+00 E= 3.311807D+00
MO Center= -7.1D-01, 4.8D-01, 1.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.691764 3 C s 97 -4.817622 4 C s
101 4.440860 4 C s 155 4.226743 6 C s
126 4.158182 5 C s 99 3.728793 4 C py
184 -3.570299 7 C s 130 -3.429520 5 C s
132 -3.416806 5 C py 300 2.607008 11 O s
Vector 259 Occ=0.000000D+00 E= 3.330833D+00
MO Center= -4.2D-01, 7.7D-01, 6.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.399592 3 C s 157 -2.099676 6 C py
271 2.095212 10 O s 127 -1.862954 5 C px
130 -1.850618 5 C s 40 1.777005 2 C px
214 1.759696 8 N px 10 1.742535 1 O s
39 1.746906 2 C s 126 1.708710 5 C s
Vector 260 Occ=0.000000D+00 E= 3.355906D+00
MO Center= -1.0D+00, 1.1D+00, 1.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -5.303662 7 C s 39 5.235681 2 C s
126 -4.490493 5 C s 10 4.418951 1 O s
186 -3.834500 7 C py 155 3.540982 6 C s
72 -3.268538 3 C s 351 -3.206120 15 H s
157 2.942248 6 C py 40 2.670550 2 C px
Vector 261 Occ=0.000000D+00 E= 3.380384D+00
MO Center= -1.7D-01, 7.2D-01, 4.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.669341 3 C s 101 8.053206 4 C s
130 -6.020530 5 C s 43 -5.240278 2 C s
132 -4.901318 5 C py 159 -4.334650 6 C s
45 -3.944041 2 C py 188 -3.260483 7 C s
189 3.248058 7 C px 160 -3.201382 6 C px
Vector 262 Occ=0.000000D+00 E= 3.395626D+00
MO Center= 1.3D-01, 2.6D-01, -1.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.028180 5 C s 39 -4.873618 2 C s
72 -4.679223 3 C s 68 3.985599 3 C s
97 -3.823692 4 C s 217 -3.773359 8 N s
130 3.540918 5 C s 132 3.324140 5 C py
186 3.227241 7 C py 159 2.760071 6 C s
Vector 263 Occ=0.000000D+00 E= 3.427543D+00
MO Center= -6.8D-01, 6.4D-01, 8.7D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.665209 2 C s 127 6.160899 5 C px
155 5.797117 6 C s 68 -5.394372 3 C s
184 -5.059110 7 C s 97 4.598250 4 C s
157 4.237986 6 C py 300 -3.839667 11 O s
126 -3.570773 5 C s 156 -3.130947 6 C px
Vector 264 Occ=0.000000D+00 E= 3.451480D+00
MO Center= -1.3D-01, 1.1D+00, 4.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.720184 3 C s 97 -1.671885 4 C s
39 -1.486727 2 C s 126 1.075365 5 C s
115 0.974291 4 C dyz 184 0.932301 7 C s
84 0.836926 3 C dxz 100 -0.835337 4 C pz
40 -0.830939 2 C px 70 -0.833949 3 C py
Vector 265 Occ=0.000000D+00 E= 3.469828D+00
MO Center= -6.5D-01, 6.1D-01, 1.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.195974 3 C s 97 4.083470 4 C s
39 4.054013 2 C s 184 -3.881886 7 C s
155 3.745698 6 C s 126 -3.636078 5 C s
127 2.701216 5 C px 271 2.669949 10 O s
217 2.523824 8 N s 99 -2.279409 4 C py
Vector 266 Occ=0.000000D+00 E= 3.475807D+00
MO Center= -2.9D-01, 7.0D-01, 5.1D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.835325 2 C s 184 -2.418273 7 C s
101 2.154044 4 C s 10 -1.915915 1 O s
72 1.808257 3 C s 97 -1.676316 4 C s
126 1.608991 5 C s 300 -1.499952 11 O s
43 -1.452689 2 C s 170 -1.419037 6 C dxy
Vector 267 Occ=0.000000D+00 E= 3.484739D+00
MO Center= -1.9D-01, 6.4D-01, 2.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -13.074466 3 C s 39 12.009828 2 C s
97 11.653015 4 C s 126 -10.903070 5 C s
155 9.671381 6 C s 184 -8.507149 7 C s
40 5.521240 2 C px 70 5.427295 3 C py
99 -4.589858 4 C py 186 -4.546994 7 C py
Vector 268 Occ=0.000000D+00 E= 3.492792D+00
MO Center= -5.8D-01, 6.2D-01, 9.0D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.736425 2 C s 68 -4.137627 3 C s
184 -4.063053 7 C s 97 3.380266 4 C s
155 2.955412 6 C s 126 -2.622457 5 C s
40 2.163790 2 C px 70 1.917319 3 C py
186 -1.636155 7 C py 99 -1.383844 4 C py
Vector 269 Occ=0.000000D+00 E= 3.501869D+00
MO Center= -4.8D-01, 6.7D-01, 6.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.365677 2 C s 68 -13.864204 3 C s
126 -12.144203 5 C s 97 11.412360 4 C s
184 -11.194416 7 C s 155 10.832722 6 C s
186 -5.865350 7 C py 40 5.648451 2 C px
70 5.572950 3 C py 127 4.751005 5 C px
Vector 270 Occ=0.000000D+00 E= 3.564587D+00
MO Center= -2.1D-01, 7.6D-01, 3.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.504971 2 C s 68 -4.770419 3 C s
184 -2.788820 7 C s 70 2.751458 3 C py
40 2.735298 2 C px 72 2.549009 3 C s
128 2.343432 5 C py 141 -2.089970 5 C dxy
93 -2.078493 4 C s 102 1.816255 4 C px
Vector 271 Occ=0.000000D+00 E= 3.599476D+00
MO Center= -3.3D-01, 6.1D-01, 6.5D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.196253 5 C s 97 -4.628445 4 C s
155 -4.007051 6 C s 68 2.327091 3 C s
157 -2.251162 6 C py 186 2.100652 7 C py
127 -1.888903 5 C px 198 -1.896713 7 C dxx
142 -1.763001 5 C dxz 173 -1.696819 6 C dyz
Vector 272 Occ=0.000000D+00 E= 3.615459D+00
MO Center= -4.2D-01, 1.0D+00, 7.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.817647 5 C s 155 -4.697556 6 C s
184 4.396132 7 C s 97 -3.772636 4 C s
39 -3.356568 2 C s 68 2.961180 3 C s
127 -2.335744 5 C px 331 2.274036 13 H s
99 2.217595 4 C py 341 -2.179705 14 H s
Vector 273 Occ=0.000000D+00 E= 3.629863D+00
MO Center= -4.0D-01, 6.7D-01, 8.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.251068 6 C s 184 -3.572170 7 C s
126 -3.462613 5 C s 156 -3.403303 6 C px
185 -3.355116 7 C px 331 -3.060739 13 H s
114 -3.029664 4 C dyy 85 2.908325 3 C dyy
341 2.674234 14 H s 97 2.391200 4 C s
Vector 274 Occ=0.000000D+00 E= 3.641310D+00
MO Center= -3.6D-01, 1.3D+00, 6.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.687398 6 C s 184 -6.492562 7 C s
126 -6.320073 5 C s 97 6.054462 4 C s
99 -4.732863 4 C py 39 4.541711 2 C s
68 -4.374184 3 C s 40 4.317950 2 C px
127 4.209677 5 C px 70 3.991251 3 C py
Vector 275 Occ=0.000000D+00 E= 3.684765D+00
MO Center= -6.7D-01, 5.9D-01, 1.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.426051 5 C s 157 -5.298657 6 C py
127 -4.612562 5 C px 97 -3.851892 4 C s
155 -3.433454 6 C s 54 -2.987670 2 C dxy
300 2.934941 11 O s 217 -2.776140 8 N s
141 2.343687 5 C dxy 213 -2.265194 8 N s
Vector 276 Occ=0.000000D+00 E= 3.697130D+00
MO Center= -1.2D+00, 1.4D+00, 1.9D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.107961 6 C s 126 -1.570219 5 C s
127 1.500179 5 C px 97 1.109616 4 C s
54 1.068076 2 C dxy 300 -1.037331 11 O s
184 -0.918665 7 C s 326 0.922531 12 H pz
161 0.847167 6 C py 160 -0.838893 6 C px
Vector 277 Occ=0.000000D+00 E= 3.742555D+00
MO Center= 4.4D-01, 1.2D+00, -2.5D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.831284 6 C s 184 -1.535187 7 C s
39 1.511828 2 C s 126 -1.373692 5 C s
144 1.337408 5 C dyz 68 -1.315429 3 C s
57 -1.266582 2 C dyz 97 1.189747 4 C s
173 0.980421 6 C dyz 171 0.958795 6 C dxz
Vector 278 Occ=0.000000D+00 E= 3.750720D+00
MO Center= 1.7D-01, -2.0D-01, -2.9D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.227482 3 C s 102 3.009976 4 C px
54 -2.932936 2 C dxy 132 -2.363593 5 C py
130 -2.228962 5 C s 69 -2.184235 3 C px
41 -1.972609 2 C py 43 1.864347 2 C s
111 1.869278 4 C dxx 141 -1.741575 5 C dxy
Vector 279 Occ=0.000000D+00 E= 3.827014D+00
MO Center= -2.2D-01, 4.3D-01, 2.5D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 17.470113 6 C s 126 -17.203781 5 C s
39 16.834500 2 C s 184 -16.450402 7 C s
97 14.463618 4 C s 68 -14.218782 3 C s
40 6.226887 2 C px 127 5.747945 5 C px
70 5.587208 3 C py 99 -5.593098 4 C py
Vector 280 Occ=0.000000D+00 E= 3.839995D+00
MO Center= -3.6D-01, 2.6D+00, 7.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -1.627335 5 C s 155 1.617859 6 C s
39 1.510832 2 C s 184 -1.342794 7 C s
68 -1.312001 3 C s 97 1.136476 4 C s
275 -0.848934 10 O s 346 0.817312 14 H pz
336 0.778362 13 H pz 349 -0.680835 14 H pz
Vector 281 Occ=0.000000D+00 E= 3.854970D+00
MO Center= 4.7D-02, 4.0D-01, 4.8D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -11.005663 6 C s 126 10.938179 5 C s
39 -9.600521 2 C s 68 8.872369 3 C s
184 8.720632 7 C s 97 -8.349086 4 C s
127 -5.685840 5 C px 157 -4.969437 6 C py
112 -4.829988 4 C dxy 72 4.785301 3 C s
Vector 282 Occ=0.000000D+00 E= 3.886590D+00
MO Center= -7.5D-01, 2.0D+00, 1.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.023760 2 C s 101 -0.997816 4 C s
336 0.797773 13 H pz 86 0.755481 3 C dyz
339 -0.745711 13 H pz 346 -0.656117 14 H pz
349 0.624293 14 H pz 73 0.584210 3 C px
80 -0.580955 3 C dyz 97 0.564261 4 C s
Vector 283 Occ=0.000000D+00 E= 3.899913D+00
MO Center= -2.3D-01, 3.4D-01, 5.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.751799 5 C s 101 -3.048097 4 C s
83 -2.802486 3 C dxy 155 -2.762865 6 C s
39 -2.629189 2 C s 112 -2.529656 4 C dxy
72 -2.433395 3 C s 43 2.349372 2 C s
199 2.110543 7 C dxy 300 1.916482 11 O s
Vector 284 Occ=0.000000D+00 E= 3.908069D+00
MO Center= -9.6D-02, 6.3D-01, 6.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.526766 4 C s 43 -2.958795 2 C s
83 2.453137 3 C dxy 72 2.131582 3 C s
112 1.837999 4 C dxy 199 -1.834816 7 C dxy
45 -1.673612 2 C py 126 -1.643682 5 C s
97 -1.564860 4 C s 300 -1.487246 11 O s
Vector 285 Occ=0.000000D+00 E= 3.915127D+00
MO Center= -1.7D+00, 1.2D+00, 2.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.492247 3 C s 101 5.914604 4 C s
130 -5.180974 5 C s 132 -3.729135 5 C py
43 -3.644428 2 C s 159 -3.486673 6 C s
184 3.421650 7 C s 10 -2.551877 1 O s
188 -2.442241 7 C s 39 -2.399525 2 C s
Vector 286 Occ=0.000000D+00 E= 3.961724D+00
MO Center= -9.7D-01, 9.1D-01, 1.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.054213 3 C s 184 5.215225 7 C s
39 -4.927678 2 C s 97 -4.493447 4 C s
155 -4.411041 6 C s 64 -4.247694 3 C s
331 3.594355 13 H s 82 -2.842451 3 C dxx
70 -2.794641 3 C py 85 -2.789498 3 C dyy
Vector 287 Occ=0.000000D+00 E= 3.975795D+00
MO Center= -4.4D-01, 9.2D-01, 7.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.309407 7 C s 97 -4.475207 4 C s
341 -3.464121 14 H s 180 -3.321920 7 C s
351 3.048254 15 H s 155 -2.845695 6 C s
93 2.816582 4 C s 112 2.775344 4 C dxy
114 2.635973 4 C dyy 201 -2.614943 7 C dyy
Vector 288 Occ=0.000000D+00 E= 4.012926D+00
MO Center= -3.0D-01, 8.8D-01, 6.5D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.971207 5 C s 155 -6.703328 6 C s
83 3.403882 3 C dxy 97 -3.386165 4 C s
72 3.362075 3 C s 68 2.855895 3 C s
331 2.849653 13 H s 157 -2.603333 6 C py
127 -2.258102 5 C px 53 2.233581 2 C dxx
Vector 289 Occ=0.000000D+00 E= 4.036855D+00
MO Center= -2.3D-01, 6.6D-01, 4.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.223675 4 C s 68 -5.969629 3 C s
126 -4.826640 5 C s 43 4.744388 2 C s
351 4.013310 15 H s 341 3.855479 14 H s
101 -3.662794 4 C s 114 -3.540489 4 C dyy
112 -3.432443 4 C dxy 331 -3.437535 13 H s
Vector 290 Occ=0.000000D+00 E= 4.072236D+00
MO Center= -1.2D+00, 6.4D-01, 1.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.584066 2 C s 101 -4.575852 4 C s
73 3.348806 3 C px 155 3.229922 6 C s
39 -2.532749 2 C s 45 2.197465 2 C py
102 2.045100 4 C px 130 -1.689347 5 C s
170 -1.660427 6 C dxy 184 1.613358 7 C s
Vector 291 Occ=0.000000D+00 E= 4.118847D+00
MO Center= -2.9D-01, 1.2D+00, 6.3D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -8.596631 3 C s 39 8.194721 2 C s
184 -3.647174 7 C s 35 -3.044264 2 C s
72 2.933511 3 C s 40 2.789787 2 C px
83 2.264980 3 C dxy 97 2.224326 4 C s
56 -2.101508 2 C dyy 70 2.054678 3 C py
Vector 292 Occ=0.000000D+00 E= 4.144181D+00
MO Center= 6.1D-01, 8.6D-01, -4.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.414643 3 C s 130 -4.572849 5 C s
102 4.243977 4 C px 43 3.569047 2 C s
68 3.542600 3 C s 73 3.111249 3 C px
132 -2.811783 5 C py 70 -2.638345 3 C py
40 -2.427773 2 C px 41 -2.335552 2 C py
Vector 293 Occ=0.000000D+00 E= 4.148915D+00
MO Center= 3.3D-01, 1.0D+00, -1.4D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -7.784460 4 C s 68 7.670684 3 C s
101 -5.965333 4 C s 43 5.546412 2 C s
39 -5.103290 2 C s 184 4.540078 7 C s
64 -4.363580 3 C s 126 3.801411 5 C s
93 3.729738 4 C s 180 -3.525932 7 C s
Vector 294 Occ=0.000000D+00 E= 4.190354D+00
MO Center= -2.6D-01, 5.5D-01, 5.9D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.660074 4 C s 43 6.189284 2 C s
101 -5.917883 4 C s 112 5.052713 4 C dxy
126 -4.551050 5 C s 155 -3.962093 6 C s
341 -3.821056 14 H s 184 3.746859 7 C s
73 3.693432 3 C px 83 3.591655 3 C dxy
Vector 295 Occ=0.000000D+00 E= 4.209514D+00
MO Center= -9.4D-01, 2.0D+00, 1.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -6.247642 6 C s 98 6.120676 4 C px
69 5.512929 3 C px 97 -5.177886 4 C s
128 -4.674921 5 C py 68 4.365613 3 C s
10 -3.363221 1 O s 126 3.039052 5 C s
101 2.875128 4 C s 93 2.662471 4 C s
Vector 296 Occ=0.000000D+00 E= 4.227459D+00
MO Center= -6.7D-01, 1.3D+00, 9.9D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.747577 7 C s 41 5.209576 2 C py
69 4.231665 3 C px 98 3.849075 4 C px
300 3.031508 11 O s 39 -2.850455 2 C s
127 -2.767719 5 C px 186 2.503882 7 C py
155 -2.388832 6 C s 157 -2.141915 6 C py
Vector 297 Occ=0.000000D+00 E= 4.297772D+00
MO Center= -2.4D-02, -1.7D-01, 1.0D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.482988 2 C dyy 127 3.428266 5 C px
97 2.910087 4 C s 156 -2.778185 6 C px
199 2.580067 7 C dxy 126 -2.249367 5 C s
35 2.106332 2 C s 155 2.091057 6 C s
39 -2.070751 2 C s 198 -2.059640 7 C dxx
Vector 298 Occ=0.000000D+00 E= 4.385662D+00
MO Center= -5.1D-01, -6.3D-01, 7.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 7.911035 6 C px 185 7.636077 7 C px
128 6.870295 5 C py 41 -6.519932 2 C py
72 5.190825 3 C s 130 -4.232945 5 C s
69 -4.058161 3 C px 155 -3.950136 6 C s
98 -3.774285 4 C px 43 3.596285 2 C s
Vector 299 Occ=0.000000D+00 E= 4.486845D+00
MO Center= -1.8D-01, 5.8D-01, 2.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 -6.767994 5 C dyy 170 6.700330 6 C dxy
56 6.542101 2 C dyy 199 5.901460 7 C dxy
126 5.808661 5 C s 93 5.701309 4 C s
64 -5.662078 3 C s 169 5.577402 6 C dxx
39 -5.348224 2 C s 111 5.341498 4 C dxx
Vector 300 Occ=0.000000D+00 E= 4.543809D+00
MO Center= -4.0D-01, 4.4D-01, 6.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.215168 7 C s 331 4.444536 13 H s
199 4.402596 7 C dxy 351 -4.361805 15 H s
39 -3.537885 2 C s 126 3.480431 5 C s
170 3.078310 6 C dxy 97 -3.032129 4 C s
83 2.782846 3 C dxy 85 -2.783055 3 C dyy
Vector 301 Occ=0.000000D+00 E= 4.623515D+00
MO Center= 4.6D-01, -3.8D-01, -7.1D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.257553 4 C dxy 97 3.163110 4 C s
213 2.864158 8 N s 341 -2.324882 14 H s
169 -2.128385 6 C dxx 180 2.112617 7 C s
143 2.043669 5 C dyy 184 -2.015361 7 C s
198 1.871951 7 C dxx 172 -1.664089 6 C dyy
Vector 302 Occ=0.000000D+00 E= 4.694911D+00
MO Center= -6.3D-02, 4.1D-01, 3.2D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.255234 4 C s 184 -3.382805 7 C s
68 -3.276707 3 C s 127 3.251227 5 C px
341 -3.161140 14 H s 112 2.846474 4 C dxy
331 2.773058 13 H s 155 2.695643 6 C s
40 2.601975 2 C px 114 2.612629 4 C dyy
Vector 303 Occ=0.000000D+00 E= 4.758694D+00
MO Center= 2.6D-01, -5.6D-01, -4.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.145280 5 C s 184 4.016875 7 C s
213 -4.026864 8 N s 157 -3.072141 6 C py
97 -2.721457 4 C s 39 -2.433112 2 C s
68 2.152940 3 C s 127 -1.993757 5 C px
186 1.996499 7 C py 43 1.786608 2 C s
Vector 304 Occ=0.000000D+00 E= 4.791501D+00
MO Center= 9.0D-01, -1.7D+00, -1.4D-01, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.358522 7 C s 156 3.296678 6 C px
126 -2.560361 5 C s 128 2.060137 5 C py
185 1.939508 7 C px 39 -1.924209 2 C s
225 1.571581 8 N dyz 231 -1.512800 8 N dyz
40 -1.396858 2 C px 157 1.325877 6 C py
Vector 305 Occ=0.000000D+00 E= 4.822151D+00
MO Center= 7.1D-02, 3.2D-04, -1.3D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 3.018045 7 C dxy 43 2.920051 2 C s
170 2.732805 6 C dxy 102 2.540624 4 C px
72 2.305359 3 C s 351 -1.952245 15 H s
101 -1.743693 4 C s 132 -1.748347 5 C py
39 1.706099 2 C s 41 -1.693811 2 C py
Vector 306 Occ=0.000000D+00 E= 4.880520D+00
MO Center= 3.5D-01, -3.6D-01, -5.5D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.284222 3 C s 126 1.137888 5 C s
130 -0.972749 5 C s 155 -0.930296 6 C s
102 0.909597 4 C px 299 0.902630 11 O pz
133 -0.822886 5 C pz 9 0.808818 1 O pz
68 0.787955 3 C s 295 -0.723987 11 O pz
Vector 307 Occ=0.000000D+00 E= 4.911888D+00
MO Center= -1.9D+00, 2.5D-01, 2.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.350732 1 O pz 275 1.310060 10 O s
72 -1.245147 3 C s 246 -1.213088 9 O s
5 -1.072317 1 O pz 218 1.061380 8 N px
46 -1.009752 2 C pz 13 -0.981430 1 O pz
132 0.861240 5 C py 102 -0.832175 4 C px
Vector 308 Occ=0.000000D+00 E= 4.925275D+00
MO Center= 8.4D-01, -1.9D+00, 1.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.539449 2 C s 132 -1.525300 5 C py
102 1.488687 4 C px 217 1.413038 8 N s
72 1.397229 3 C s 275 -1.403273 10 O s
161 1.391069 6 C py 101 -1.293228 4 C s
126 1.293526 5 C s 73 1.204025 3 C px
Vector 309 Occ=0.000000D+00 E= 4.928220D+00
MO Center= 1.4D+00, -1.6D+00, -3.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.603757 3 C s 217 3.300044 8 N s
130 -3.126962 5 C s 246 -2.550966 9 O s
160 -2.429976 6 C px 159 -2.000783 6 C s
161 1.913229 6 C py 132 -1.849175 5 C py
184 1.703651 7 C s 218 1.630062 8 N px
Vector 310 Occ=0.000000D+00 E= 4.949561D+00
MO Center= 1.5D+00, -1.2D+00, -4.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.699196 3 C s 101 3.182138 4 C s
130 -3.005779 5 C s 132 -2.284384 5 C py
159 -2.250442 6 C s 275 -2.062626 10 O s
43 -1.985061 2 C s 217 1.874206 8 N s
45 -1.752516 2 C py 188 -1.673315 7 C s
Vector 311 Occ=0.000000D+00 E= 4.982232D+00
MO Center= -9.6D-01, -1.7D-01, 1.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.167611 2 C s 101 -1.804375 4 C s
54 1.788924 2 C dxy 64 -1.531776 3 C s
190 -1.461054 7 C py 182 1.412057 7 C py
73 1.379550 3 C px 85 -1.337172 3 C dyy
37 1.301932 2 C py 102 1.298591 4 C px
Vector 312 Occ=0.000000D+00 E= 5.011681D+00
MO Center= 7.4D-01, -9.1D-01, -1.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -3.438557 8 N s 170 3.377022 6 C dxy
213 2.315270 8 N s 199 2.105277 7 C dxy
83 -2.079861 3 C dxy 157 2.060660 6 C py
246 1.921655 9 O s 72 1.873822 3 C s
43 1.836581 2 C s 351 -1.715033 15 H s
Vector 313 Occ=0.000000D+00 E= 5.021238D+00
MO Center= -1.7D-01, 1.1D+00, 4.5D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.621845 3 C dxy 112 2.576618 4 C dxy
72 2.492047 3 C s 184 -2.093026 7 C s
130 -2.009226 5 C s 102 1.936031 4 C px
341 -1.809694 14 H s 331 1.770785 13 H s
132 -1.754470 5 C py 85 -1.698570 3 C dyy
Vector 314 Occ=0.000000D+00 E= 5.146468D+00
MO Center= 4.3D-02, 5.3D-01, -1.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 3.438008 6 C dxy 213 -3.212103 8 N s
141 -3.161660 5 C dxy 124 3.076792 5 C py
184 2.718955 7 C s 126 2.623140 5 C s
155 -2.606042 6 C s 199 2.538408 7 C dxy
156 2.292253 6 C px 128 2.175556 5 C py
Vector 315 Occ=0.000000D+00 E= 5.172712D+00
MO Center= 2.2D-01, -8.3D-01, -4.0D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.787659 8 N s 126 -4.278512 5 C s
184 -3.604785 7 C s 217 -3.474214 8 N s
169 -3.379371 6 C dxx 155 3.315437 6 C s
151 -3.054453 6 C s 157 2.870264 6 C py
97 2.648921 4 C s 170 -2.600210 6 C dxy
Vector 316 Occ=0.000000D+00 E= 5.345490D+00
MO Center= 1.1D+00, -1.8D+00, -2.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.645436 5 C s 157 -3.516400 6 C py
213 -3.368478 8 N s 228 3.202318 8 N dxy
155 -2.859141 6 C s 184 2.779774 7 C s
215 -2.716231 8 N py 156 1.970295 6 C px
151 1.906282 6 C s 172 1.757432 6 C dyy
Vector 317 Occ=0.000000D+00 E= 5.377471D+00
MO Center= 7.9D-01, -1.8D+00, -6.9D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -2.701162 7 C s 170 2.587181 6 C dxy
169 -2.275827 6 C dxx 101 -1.869733 4 C s
180 1.840514 7 C s 230 1.848911 8 N dyy
127 1.810761 5 C px 43 1.722226 2 C s
227 -1.720204 8 N dxx 155 1.575096 6 C s
Vector 318 Occ=0.000000D+00 E= 5.588770D+00
MO Center= -2.0D+00, 8.5D-01, 2.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.490988 7 C s 40 -2.130181 2 C px
53 -1.932556 2 C dxx 83 -1.547848 3 C dxy
199 1.540378 7 C dxy 8 1.502510 1 O py
39 -1.259580 2 C s 331 -1.258538 13 H s
68 1.152086 3 C s 127 1.116475 5 C px
Vector 319 Occ=0.000000D+00 E= 5.662327D+00
MO Center= 1.1D+00, 8.4D-01, -1.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.882831 6 C s 184 -5.863202 7 C s
126 -4.313342 5 C s 157 3.826410 6 C py
127 3.717491 5 C px 97 3.501285 4 C s
39 3.152443 2 C s 186 -3.085157 7 C py
68 -2.953641 3 C s 170 -2.678836 6 C dxy
Vector 320 Occ=0.000000D+00 E= 6.013248D+00
MO Center= -8.5D-01, 7.4D-01, 1.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.277406 3 C s 101 3.625224 4 C s
130 -2.886241 5 C s 43 -2.633480 2 C s
155 -2.264303 6 C s 132 -2.077346 5 C py
45 -1.923247 2 C py 127 -1.927551 5 C px
97 -1.863147 4 C s 213 -1.806929 8 N s
Vector 321 Occ=0.000000D+00 E= 6.078891D+00
MO Center= -9.5D-02, 5.1D-01, 1.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.115625 3 C s 112 -3.020965 4 C dxy
97 -3.005922 4 C s 83 -2.967978 3 C dxy
199 2.578875 7 C dxy 56 2.414557 2 C dyy
184 2.420554 7 C s 143 -2.275231 5 C dyy
170 2.250425 6 C dxy 155 -1.914559 6 C s
Vector 322 Occ=0.000000D+00 E= 6.097896D+00
MO Center= 1.1D+00, -1.6D+00, -1.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.903150 4 C s 184 -2.704959 7 C s
170 -2.598132 6 C dxy 155 2.485956 6 C s
143 2.414997 5 C dyy 126 -2.402204 5 C s
68 -2.203021 3 C s 39 2.100661 2 C s
213 -1.969148 8 N s 112 1.864130 4 C dxy
Vector 323 Occ=0.000000D+00 E= 6.268398D+00
MO Center= 1.1D+00, -2.1D+00, -2.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 1.753352 8 N px 212 -1.520514 8 N pz
246 -1.323278 9 O s 258 1.317423 9 O dxz
275 1.297350 10 O s 239 1.290279 9 O px
269 1.018097 10 O py 228 -0.987885 8 N dxy
231 0.971589 8 N dyz 289 -0.958365 10 O dyz
Vector 324 Occ=0.000000D+00 E= 6.625757D+00
MO Center= 1.0D+00, -2.3D+00, -6.3D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.308421 7 C s 157 -1.250078 6 C py
126 1.204325 5 C s 39 -1.176455 2 C s
213 -1.157376 8 N s 254 -0.809147 9 O dyz
186 0.788971 7 C py 217 -0.760135 8 N s
127 -0.741736 5 C px 251 -0.736128 9 O dxy
Vector 325 Occ=0.000000D+00 E= 6.663992D+00
MO Center= 1.3D+00, -2.1D+00, -3.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.573649 3 C s 130 -1.307029 5 C s
254 -1.190127 9 O dyz 156 1.146607 6 C px
126 -0.973973 5 C s 184 0.934181 7 C s
102 0.879326 4 C px 132 -0.875701 5 C py
251 -0.868714 9 O dxy 73 0.788929 3 C px
Vector 326 Occ=0.000000D+00 E= 6.704037D+00
MO Center= 1.3D+00, -2.1D+00, -3.3D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.757420 8 N s 213 1.220436 8 N s
157 1.159283 6 C py 72 -1.117737 3 C s
156 -0.993033 6 C px 155 -0.790344 6 C s
184 -0.787439 7 C s 161 0.748746 6 C py
253 -0.737139 9 O dyy 281 0.731841 10 O dxz
Vector 327 Occ=0.000000D+00 E= 6.713648D+00
MO Center= 1.0D+00, -2.2D+00, -9.4D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.239459 7 C s 39 -1.675724 2 C s
72 -1.163357 3 C s 214 -1.084511 8 N px
280 1.039935 10 O dxy 242 0.999168 9 O s
186 0.947966 7 C py 216 0.919274 8 N pz
126 -0.914189 5 C s 271 -0.902433 10 O s
Vector 328 Occ=0.000000D+00 E= 6.735363D+00
MO Center= -1.2D+00, 6.7D-01, 1.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.577703 1 O dyz 312 1.132050 11 O dyz
28 -0.956142 1 O dyz 318 -0.686857 11 O dyz
72 0.422435 3 C s 57 0.350175 2 C dyz
102 0.334384 4 C px 217 0.334835 8 N s
130 -0.328280 5 C s 132 -0.298949 5 C py
Vector 329 Occ=0.000000D+00 E= 6.756007D+00
MO Center= 4.1D-01, 7.1D-01, -4.1D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
312 1.564259 11 O dyz 22 -1.161747 1 O dyz
318 -0.973727 11 O dyz 72 0.749891 3 C s
28 0.720867 1 O dyz 130 -0.556704 5 C s
144 0.492507 5 C dyz 132 -0.462727 5 C py
102 0.444300 4 C px 57 -0.395272 2 C dyz
Vector 330 Occ=0.000000D+00 E= 6.800199D+00
MO Center= -1.9D+00, 7.2D-01, 2.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.704788 1 O dxz 26 -1.127250 1 O dxz
310 -0.909871 11 O dxz 55 -0.624482 2 C dxz
316 0.600498 11 O dxz 142 0.332637 5 C dxz
184 0.301599 7 C s 13 -0.270177 1 O pz
155 -0.243607 6 C s 18 0.222700 1 O dxx
Vector 331 Occ=0.000000D+00 E= 6.817969D+00
MO Center= 1.2D+00, -1.8D+00, -1.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.913475 2 C s 170 -0.869878 6 C dxy
283 -0.854304 10 O dyz 280 -0.782207 10 O dxy
184 -0.746256 7 C s 213 0.716259 8 N s
310 0.685936 11 O dxz 289 0.642017 10 O dyz
250 -0.595065 9 O dxx 199 -0.590838 7 C dxy
Vector 332 Occ=0.000000D+00 E= 6.822418D+00
MO Center= 1.1D+00, 2.9D-01, -1.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 1.571722 11 O dxz 316 -1.072021 11 O dxz
20 0.861785 1 O dxz 142 -0.740797 5 C dxz
26 -0.590170 1 O dxz 170 0.515775 6 C dxy
55 -0.389187 2 C dxz 173 -0.364010 6 C dyz
199 0.361516 7 C dxy 155 0.347653 6 C s
Vector 333 Occ=0.000000D+00 E= 6.861923D+00
MO Center= 1.1D+00, -2.2D+00, -1.7D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.282412 5 C s 156 -2.203263 6 C px
184 -1.885221 7 C s 128 -1.463069 5 C py
157 -1.460797 6 C py 72 1.109068 3 C s
185 -1.099345 7 C px 101 0.954295 4 C s
214 0.889461 8 N px 280 0.741087 10 O dxy
Vector 334 Occ=0.000000D+00 E= 6.907846D+00
MO Center= 1.2D+00, -2.2D+00, -2.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.863661 7 C s 156 1.486300 6 C px
251 -0.943876 9 O dxy 126 -0.894731 5 C s
128 0.865697 5 C py 281 -0.868441 10 O dxz
185 0.822790 7 C px 254 0.721456 9 O dyz
101 -0.709860 4 C s 39 -0.664032 2 C s
Vector 335 Occ=0.000000D+00 E= 7.047472D+00
MO Center= 1.2D+00, -2.2D+00, -2.0D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.388654 8 N s 157 1.874177 6 C py
215 1.782595 8 N py 184 -1.139428 7 C s
251 -1.099338 9 O dxy 126 -1.079748 5 C s
257 1.027596 9 O dxy 186 -0.956937 7 C py
156 -0.940292 6 C px 39 0.902515 2 C s
Vector 336 Occ=0.000000D+00 E= 7.104687D+00
MO Center= -1.5D+00, 7.0D-01, 2.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.066011 1 O s 101 -2.648339 4 C s
72 -2.511381 3 C s 300 2.114473 11 O s
54 1.894337 2 C dxy 43 1.817958 2 C s
12 1.661676 1 O py 184 -1.648436 7 C s
130 1.478876 5 C s 321 -1.356758 12 H s
Vector 337 Occ=0.000000D+00 E= 7.159651D+00
MO Center= 6.9D-01, 6.8D-01, -8.5D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.279174 11 O s 155 -3.466549 6 C s
72 -2.950198 3 C s 184 2.789094 7 C s
10 -2.427670 1 O s 141 -2.183858 5 C dxy
302 1.968005 11 O py 130 1.952093 5 C s
132 1.951974 5 C py 98 1.803098 4 C px
Vector 338 Occ=0.000000D+00 E= 7.238661D+00
MO Center= -1.3D+00, 3.4D-01, 1.0D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.657623 1 O s 72 -3.282673 3 C s
300 2.971890 11 O s 40 2.324367 2 C px
130 2.293481 5 C s 101 -2.234948 4 C s
213 -1.962563 8 N s 35 -1.940822 2 C s
242 1.807065 9 O s 53 -1.751112 2 C dxx
Vector 339 Occ=0.000000D+00 E= 7.241937D+00
MO Center= 1.0D+00, -2.0D+00, -5.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.982942 10 O s 242 -3.336249 9 O s
300 2.647213 11 O s 214 2.409924 8 N px
216 -1.939594 8 N pz 126 1.902139 5 C s
127 -1.629187 5 C px 273 1.496145 10 O py
97 -1.422013 4 C s 155 -1.400628 6 C s
Vector 340 Occ=0.000000D+00 E= 7.253794D+00
MO Center= 3.8D-01, 4.3D-01, -9.1D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.553521 11 O s 10 -4.129898 1 O s
68 3.840987 3 C s 97 -3.813803 4 C s
155 -3.813372 6 C s 184 3.682772 7 C s
39 -2.409128 2 C s 35 2.191385 2 C s
126 2.109046 5 C s 122 -2.092686 5 C s
Vector 341 Occ=0.000000D+00 E= 7.279986D+00
MO Center= 1.3D+00, -1.6D+00, -1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.208327 11 O s 127 -3.645487 5 C px
97 -3.362913 4 C s 126 3.207827 5 C s
157 -3.104131 6 C py 184 3.047493 7 C s
217 -3.055650 8 N s 271 -2.989471 10 O s
242 -2.674561 9 O s 215 -2.487223 8 N py
Vector 342 Occ=0.000000D+00 E= 7.357380D+00
MO Center= -1.7D+00, 7.0D-01, 2.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.145148 1 O px 40 1.908625 2 C px
127 -1.868300 5 C px 68 -1.843397 3 C s
53 -1.667914 2 C dxx 10 1.538482 1 O s
43 -1.471104 2 C s 97 -1.451332 4 C s
126 1.449245 5 C s 101 1.438703 4 C s
Vector 343 Occ=0.000000D+00 E= 7.374832D+00
MO Center= 9.2D-01, 5.9D-01, -1.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.269613 4 C s 68 -2.631359 3 C s
72 -2.549949 3 C s 127 2.281697 5 C px
43 -2.189311 2 C s 130 2.153454 5 C s
102 -2.092571 4 C px 301 2.087166 11 O px
184 -2.006323 7 C s 73 -1.800504 3 C px
Vector 344 Occ=0.000000D+00 E= 8.474842D+00
MO Center= -4.9D-01, 1.1D+00, 7.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.817821 3 C s 39 3.377988 2 C s
93 3.294252 4 C s 180 2.942407 7 C s
122 2.655570 5 C s 217 -2.465290 8 N s
35 2.437374 2 C s 126 2.397328 5 C s
97 2.379972 4 C s 155 2.342047 6 C s
Vector 345 Occ=0.000000D+00 E= 8.582140D+00
MO Center= -4.4D-01, 7.8D-01, 7.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.174884 2 C s 126 -4.036339 5 C s
93 -3.571389 4 C s 180 3.566504 7 C s
35 3.321366 2 C s 122 -3.173321 5 C s
52 -1.745812 2 C dzz 47 -1.734467 2 C dxx
140 1.727915 5 C dxx 50 -1.713441 2 C dyy
Vector 346 Occ=0.000000D+00 E= 8.588260D+00
MO Center= -2.9D-01, 5.7D-01, 4.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.101289 6 C s 155 3.819322 6 C s
64 -3.614626 3 C s 217 -2.892212 8 N s
180 2.741934 7 C s 68 -2.677770 3 C s
122 2.228728 5 C s 168 -2.005113 6 C dzz
163 -1.981379 6 C dxx 166 -1.983504 6 C dyy
Vector 347 Occ=0.000000D+00 E= 8.788353D+00
MO Center= -4.2D-01, 7.5D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.350618 5 C s 39 5.602228 2 C s
155 -4.507548 6 C s 68 -3.687039 3 C s
35 3.171653 2 C s 122 2.902360 5 C s
151 -2.309139 6 C s 53 -2.174966 2 C dxx
64 -2.175515 3 C s 97 -2.098843 4 C s
Vector 348 Occ=0.000000D+00 E= 8.806102D+00
MO Center= -4.1D-01, 8.6D-01, 7.1D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.714348 4 C s 184 5.399736 7 C s
68 -4.472663 3 C s 155 -3.978429 6 C s
180 3.153208 7 C s 93 3.102484 4 C s
43 2.685998 2 C s 64 -2.473899 3 C s
101 -2.365357 4 C s 151 -2.307192 6 C s
Vector 349 Occ=0.000000D+00 E= 8.929535D+00
MO Center= -4.6D-01, 6.9D-01, 7.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.718029 7 C s 39 7.548628 2 C s
155 7.516932 6 C s 126 -7.325351 5 C s
97 7.222533 4 C s 68 -7.059068 3 C s
180 -2.204703 7 C s 151 1.961906 6 C s
93 1.883731 4 C s 64 -1.843750 3 C s
Vector 350 Occ=0.000000D+00 E= 1.258498D+01
MO Center= 9.2D-01, -1.7D+00, -1.5D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.897576 8 N s 209 6.861604 8 N s
226 -3.235516 8 N dzz 221 -3.218745 8 N dxx
224 -3.228842 8 N dyy 227 -2.645145 8 N dxx
230 -2.617343 8 N dyy 232 -2.596901 8 N dzz
205 -1.849434 8 N s 217 -1.196540 8 N s
Vector 351 Occ=0.000000D+00 E= 1.759739D+01
MO Center= -1.8D+00, -7.4D-02, 2.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.302808 1 O s 10 5.614408 1 O s
267 -2.893051 10 O s 18 -2.750412 1 O dxx
21 -2.737156 1 O dyy 23 -2.748644 1 O dzz
217 -2.668141 8 N s 238 -2.611048 9 O s
271 -2.553852 10 O s 14 -2.484821 1 O s
Vector 352 Occ=0.000000D+00 E= 1.762665D+01
MO Center= -6.7D-02, -1.3D+00, -5.0D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.835673 8 N s 238 4.631567 9 O s
242 4.321008 9 O s 267 4.258469 10 O s
6 4.166149 1 O s 271 3.965916 10 O s
10 3.742337 1 O s 246 -3.484710 9 O s
72 3.266217 3 C s 275 -3.174474 10 O s
Vector 353 Occ=0.000000D+00 E= 1.765516D+01
MO Center= 2.2D+00, 5.7D-01, -2.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 7.254656 11 O s 300 7.108715 11 O s
126 3.871550 5 C s 155 -3.281577 6 C s
308 -3.211624 11 O dxx 313 -3.204599 11 O dzz
311 -3.185753 11 O dyy 97 -3.012344 4 C s
217 3.011740 8 N s 317 -2.758278 11 O dyy
Vector 354 Occ=0.000000D+00 E= 1.782417D+01
MO Center= 1.2D+00, -2.2D+00, -2.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.513182 9 O s 275 -6.511987 10 O s
242 -5.745113 9 O s 271 5.763649 10 O s
238 -5.239358 9 O s 267 5.236025 10 O s
218 -3.379904 8 N px 220 2.882446 8 N pz
250 2.349400 9 O dxx 253 2.342783 9 O dyy
Vector 355 Occ=0.000000D+00 E= 3.454474D+01
MO Center= -4.4D-01, 1.1D+00, 7.5D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.517332 4 C s 39 4.107162 2 C s
64 3.447193 3 C s 155 3.434599 6 C s
93 3.293167 4 C s 180 2.911558 7 C s
101 -2.844629 4 C s 43 2.690081 2 C s
217 -2.631091 8 N s 89 -2.504597 4 C s
Vector 356 Occ=0.000000D+00 E= 3.548557D+01
MO Center= -8.8D-01, 1.2D+00, 1.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.816530 3 C s 184 -5.594966 7 C s
97 -4.858541 4 C s 64 4.049482 3 C s
155 3.487987 6 C s 60 -3.362206 3 C s
43 -2.961188 2 C s 85 -2.809654 3 C dyy
180 -2.803020 7 C s 176 2.494068 7 C s
Vector 357 Occ=0.000000D+00 E= 3.563903D+01
MO Center= -7.1D-01, 1.2D+00, 1.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.952274 2 C s 97 -4.258148 4 C s
126 4.020876 5 C s 35 3.585690 2 C s
93 -3.328168 4 C s 31 -3.128395 2 C s
68 -2.995359 3 C s 53 -2.612590 2 C dxx
89 2.562470 4 C s 184 -2.333661 7 C s
Vector 358 Occ=0.000000D+00 E= 3.571208D+01
MO Center= 1.2D-01, 4.1D-01, -7.4D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.599319 5 C s 155 -5.344967 6 C s
180 -4.114068 7 C s 122 3.526862 5 C s
118 -3.069272 5 C s 93 2.784367 4 C s
176 2.607414 7 C s 143 -2.485475 5 C dyy
140 -2.449638 5 C dxx 145 -2.102395 5 C dzz
Vector 359 Occ=0.000000D+00 E= 3.587735D+01
MO Center= -2.7D-01, 2.3D-01, 3.7D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.092787 6 C s 39 -4.620321 2 C s
151 4.492341 6 C s 35 -3.407218 2 C s
147 -3.291953 6 C s 122 3.017571 5 C s
217 -2.769833 8 N s 172 -2.604468 6 C dyy
31 2.499751 2 C s 169 -2.120504 6 C dxx
Vector 360 Occ=0.000000D+00 E= 3.630192D+01
MO Center= -3.1D-01, 5.2D-01, 5.1D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.803305 6 C s 126 4.534044 5 C s
184 4.524898 7 C s 39 -3.709922 2 C s
97 -3.387288 4 C s 180 3.299298 7 C s
151 -3.208030 6 C s 122 2.900338 5 C s
68 2.825660 3 C s 93 -2.776895 4 C s
Vector 361 Occ=0.000000D+00 E= 5.060972D+01
MO Center= 9.2D-01, -1.7D+00, -1.5D-01, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.849988 8 N s 209 5.557822 8 N s
205 -4.501845 8 N s 230 -2.740900 8 N dyy
227 -2.716881 8 N dxx 204 2.647921 8 N s
226 -2.653982 8 N dzz 232 -2.657675 8 N dzz
221 -2.629656 8 N dxx 224 -2.631702 8 N dyy
Vector 362 Occ=0.000000D+00 E= 6.694658D+01
MO Center= 6.4D-01, -1.9D+00, -1.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.971793 8 N s 271 4.737202 10 O s
242 4.582369 9 O s 275 -3.906982 10 O s
246 -3.848971 9 O s 267 3.549527 10 O s
238 3.406071 9 O s 72 2.978797 3 C s
263 -2.959491 10 O s 234 -2.841753 9 O s
Vector 363 Occ=0.000000D+00 E= 6.711382D+01
MO Center= -2.2D+00, 3.9D-01, 2.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.221571 1 O s 6 4.750678 1 O s
2 -3.937607 1 O s 217 3.635081 8 N s
14 -3.013689 1 O s 43 2.764488 2 C s
39 2.607228 2 C s 1 2.446536 1 O s
24 -2.349752 1 O dxx 72 2.327555 3 C s
Vector 364 Occ=0.000000D+00 E= 6.735594D+01
MO Center= 2.0D+00, 7.4D-01, -2.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.436849 11 O s 296 4.998818 11 O s
126 4.522663 5 C s 292 -4.229775 11 O s
155 -3.919360 6 C s 97 -3.798165 4 C s
127 -3.189475 5 C px 68 3.115525 3 C s
184 2.990765 7 C s 304 -2.841113 11 O s
Vector 365 Occ=0.000000D+00 E= 6.770765D+01
MO Center= 1.1D+00, -2.2D+00, -1.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -7.435792 10 O s 246 7.289384 9 O s
271 6.038460 10 O s 242 -5.941506 9 O s
218 -3.856063 8 N px 267 3.667580 10 O s
238 -3.606462 9 O s 220 3.292832 8 N pz
263 -3.145792 10 O s 234 3.094087 9 O s
center of mass
--------------
x = 0.04088919 y = -0.10139951 z = -0.00821158
moments of inertia (a.u.)
------------------
1382.078777924695 456.319768689891 261.989184349317
456.319768689891 1617.739649674661 -54.059032305531
261.989184349317 -54.059032305531 2843.690222527114
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 -0.706960 -0.393023 -0.393023 0.079085
1 0 1 0 2.632614 1.593500 1.593500 -0.554386
1 0 0 1 0.168696 0.087419 0.087419 -0.006142
2 2 0 0 -43.993883 -429.687566 -429.687566 815.381248
2 1 1 0 2.328849 116.677744 116.677744 -231.026639
2 1 0 1 0.966976 68.855603 68.855603 -136.744231
2 0 2 0 -43.845250 -370.129164 -370.129164 696.413079
2 0 1 1 0.515466 -13.772912 -13.772912 28.061289
2 0 0 2 -48.674519 -44.233425 -44.233425 39.792331
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 369
number of shells: 151
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 18.0 434
C 0.70 49 15.0 434
N 0.65 49 16.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 764
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.996862 1.370605 0.819341 -0.000359 -0.000103 0.000010
2 C -3.426129 1.481330 0.484451 0.000478 -0.000181 -0.000088
3 C -2.083779 3.758684 0.318606 0.000153 -0.000039 0.000050
4 C 0.523451 3.738390 -0.026735 -0.000019 -0.000146 0.000059
5 C 1.878690 1.472901 -0.250898 -0.000329 0.000141 0.000233
6 C 0.492199 -0.796590 -0.078212 -0.000088 -0.000454 -0.000101
7 C -2.115613 -0.792867 0.313838 -0.000324 0.000425 -0.000172
8 N 1.731983 -3.280562 -0.285432 -0.000005 0.000411 -0.000034
9 O 3.640509 -3.433299 -1.616918 -0.000158 -0.000009 -0.000046
10 O 0.742810 -5.063390 0.865828 0.000047 -0.000048 0.000131
11 O 4.436132 1.437812 -0.549080 0.000318 -0.000103 -0.000112
12 H -6.658965 3.079094 0.907597 0.000077 0.000147 -0.000023
13 H -3.076424 5.562052 0.462790 0.000000 -0.000075 -0.000039
14 H 1.548729 5.526642 -0.129426 -0.000038 -0.000067 0.000016
15 H -3.093708 -2.592477 0.487259 0.000361 -0.000017 0.000096
16 H 5.041956 3.169313 -0.456005 -0.000114 0.000117 0.000020
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 58.98 |
----------------------------------------
| WALL | 0.04 | 59.06 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 6 -586.75598084 -4.3D-06 0.00037 0.00010 0.00252 0.00973 2639.5
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.37312 0.00027
2 Stretch 1 12 0.97073 0.00011
3 Stretch 2 3 1.40165 -0.00012
4 Stretch 2 7 1.39190 -0.00026
5 Stretch 3 4 1.39178 -0.00023
6 Stretch 3 13 1.09199 -0.00007
7 Stretch 4 5 1.40201 -0.00028
8 Stretch 4 14 1.09216 -0.00008
9 Stretch 5 6 1.41031 -0.00006
10 Stretch 5 11 1.36263 0.00022
11 Stretch 6 7 1.39550 -0.00019
12 Stretch 6 8 1.47318 -0.00037
13 Stretch 7 15 1.08776 -0.00015
14 Stretch 8 9 1.23409 -0.00011
15 Stretch 8 10 1.23904 0.00008
16 Stretch 11 16 0.97199 0.00007
17 Bend 1 2 3 123.15164 -0.00010
18 Bend 1 2 7 117.71595 0.00012
19 Bend 2 1 12 108.90801 -0.00013
20 Bend 2 3 4 120.26335 0.00004
21 Bend 2 3 13 120.21348 -0.00003
22 Bend 2 7 6 120.23598 0.00001
23 Bend 2 7 15 120.95772 0.00016
24 Bend 3 2 7 119.13201 -0.00002
25 Bend 3 4 5 121.65402 0.00001
26 Bend 3 4 14 119.49219 -0.00001
27 Bend 4 3 13 119.52309 -0.00000
28 Bend 4 5 6 117.16559 -0.00001
29 Bend 4 5 11 121.97075 -0.00007
30 Bend 5 4 14 118.85375 -0.00001
31 Bend 5 6 7 121.52621 -0.00003
32 Bend 5 6 8 121.55435 -0.00002
33 Bend 5 11 16 107.99083 -0.00014
34 Bend 6 5 11 120.83651 0.00008
35 Bend 6 7 15 118.80607 -0.00017
36 Bend 6 8 9 117.73550 -0.00002
37 Bend 6 8 10 117.04248 0.00002
38 Bend 7 6 8 116.91809 0.00005
39 Bend 9 8 10 125.21108 -0.00000
40 Torsion 1 2 3 4 -179.87100 0.00001
41 Torsion 1 2 3 13 0.23474 -0.00000
42 Torsion 1 2 7 6 178.69479 -0.00002
43 Torsion 1 2 7 15 -1.48035 -0.00004
44 Torsion 2 3 4 5 0.82788 0.00001
45 Torsion 2 3 4 14 -179.24983 -0.00000
46 Torsion 2 7 6 5 1.55016 0.00002
47 Torsion 2 7 6 8 -178.86606 0.00001
48 Torsion 3 2 1 12 0.16555 0.00001
49 Torsion 3 2 7 6 -1.52928 -0.00002
50 Torsion 3 2 7 15 178.29558 -0.00004
51 Torsion 3 4 5 6 -0.81900 -0.00002
52 Torsion 3 4 5 11 -178.93757 -0.00003
53 Torsion 4 3 2 7 0.36593 0.00001
54 Torsion 4 5 6 7 -0.36555 0.00000
55 Torsion 4 5 6 8 -179.93004 0.00001
56 Torsion 4 5 11 16 3.66563 0.00000
57 Torsion 5 4 3 13 -179.27713 0.00002
58 Torsion 5 6 7 15 -178.27844 0.00003
59 Torsion 5 6 8 9 -30.40365 -0.00008
60 Torsion 5 6 8 10 150.73615 -0.00007
61 Torsion 6 5 4 14 179.25822 -0.00000
62 Torsion 6 5 11 16 -174.38485 -0.00001
63 Torsion 7 2 1 12 179.93176 0.00001
64 Torsion 7 2 3 13 -179.52833 -0.00000
65 Torsion 7 6 5 11 177.77562 0.00001
66 Torsion 7 6 8 9 150.01270 -0.00007
67 Torsion 7 6 8 10 -28.84751 -0.00006
68 Torsion 8 6 5 11 -1.78887 0.00002
69 Torsion 8 6 7 15 1.30534 0.00003
70 Torsion 11 5 4 14 1.13966 -0.00001
71 Torsion 13 3 4 14 0.64516 0.00001
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 369
number of shells: 151
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 18.0 434
C 0.70 49 15.0 434
N 0.65 49 16.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 764
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.74470E-07
Largest S eigenvalue : 8.35317E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
6.74D-07 1.80D-06 6.12D-06 8.35D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Time after variat. SCF: 2643.2
Time prior to 1st pass: 2643.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250574
Stack Space remaining (MW): 62.26 62256852
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -586.7551605550 -1.18D+03 4.41D-04 5.74D-03 2671.6
d= 0,ls=0.0,diis 2 -586.7559761445 -8.16D-04 9.82D-05 1.63D-04 2699.6
d= 0,ls=0.0,diis 3 -586.7558913093 8.48D-05 7.15D-05 1.01D-03 2727.5
d= 0,ls=0.0,diis 4 -586.7559677718 -7.65D-05 3.19D-05 2.32D-04 2755.4
d= 0,ls=0.0,diis 5 -586.7559902024 -2.24D-05 3.96D-06 6.23D-06 2783.6
d= 0,ls=0.0,diis 6 -586.7559908371 -6.35D-07 8.65D-07 7.57D-08 2811.6
Total DFT energy = -586.755990837128
One electron energy = -1984.773441780339
Coulomb energy = 876.176976371238
Exchange-Corr. energy = -74.951043608208
Nuclear repulsion energy = 596.791518180181
Numeric. integr. density = 79.999993746294
Total iterative time = 168.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.881131D+01
MO Center= 2.3D+00, 7.6D-01, -3.0D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.553295 11 O s 292 0.461799 11 O s
300 0.047646 11 O s 126 0.029497 5 C s
155 -0.026424 6 C s
Vector 2 Occ=2.000000D+00 E=-1.880706D+01
MO Center= -3.2D+00, 7.2D-01, 4.3D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.553288 1 O s 2 0.461856 1 O s
10 0.043415 1 O s
Vector 3 Occ=2.000000D+00 E=-1.878176D+01
MO Center= 1.9D+00, -1.8D+00, -8.3D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.553240 9 O s 234 0.461883 9 O s
246 -0.055314 9 O s 242 0.048339 9 O s
217 0.037680 8 N s
Vector 4 Occ=2.000000D+00 E=-1.878104D+01
MO Center= 3.8D-01, -2.7D+00, 4.4D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.553243 10 O s 263 0.461880 10 O s
275 -0.054813 10 O s 271 0.048174 10 O s
217 0.037295 8 N s 72 0.030891 3 C s
Vector 5 Occ=2.000000D+00 E=-1.420926D+01
MO Center= 9.2D-01, -1.7D+00, -1.5D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.559855 8 N s 205 0.455966 8 N s
213 0.054163 8 N s 209 0.027229 8 N s
Vector 6 Occ=2.000000D+00 E=-9.984783D+00
MO Center= 9.9D-01, 7.8D-01, -1.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565884 5 C s 118 0.450591 5 C s
126 0.057201 5 C s 122 0.040859 5 C s
Vector 7 Occ=2.000000D+00 E=-9.974009D+00
MO Center= -1.8D+00, 7.8D-01, 2.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565873 2 C s 31 0.450626 2 C s
39 0.071066 2 C s 35 0.037172 2 C s
53 -0.025390 2 C dxx
Vector 8 Occ=2.000000D+00 E=-9.959767D+00
MO Center= 2.6D-01, -4.2D-01, -4.2D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565845 6 C s 147 0.450451 6 C s
155 0.061622 6 C s 151 0.037861 6 C s
217 -0.029772 8 N s 172 -0.025777 6 C dyy
Vector 9 Occ=2.000000D+00 E=-9.926314D+00
MO Center= -1.1D+00, 2.0D+00, 1.7D-01, r^2= 7.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.559470 3 C s 60 0.445676 3 C s
88 0.084118 4 C s 89 0.067109 4 C s
68 0.043647 3 C s 64 0.043154 3 C s
155 0.028266 6 C s
Vector 10 Occ=2.000000D+00 E=-9.924970D+00
MO Center= 2.5D-01, 2.0D+00, -9.4D-03, r^2= 7.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.559482 4 C s 89 0.445666 4 C s
59 -0.084212 3 C s 60 -0.066979 3 C s
97 0.047143 4 C s 93 0.040662 4 C s
184 0.030830 7 C s
Vector 11 Occ=2.000000D+00 E=-9.918088D+00
MO Center= -1.1D+00, -4.2D-01, 1.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565770 7 C s 176 0.450545 7 C s
180 0.046254 7 C s 101 -0.038393 4 C s
43 0.035779 2 C s 97 0.035507 4 C s
184 0.031347 7 C s
Vector 12 Occ=2.000000D+00 E=-1.127862D+00
MO Center= 1.0D+00, -2.0D+00, -1.8D-01, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.397874 8 N s 238 0.265613 9 O s
267 0.259747 10 O s 242 0.147324 9 O s
271 0.144880 10 O s 213 0.142762 8 N s
205 -0.139165 8 N s 204 -0.093447 8 N s
234 -0.090527 9 O s 217 0.089105 8 N s
Vector 13 Occ=2.000000D+00 E=-1.004887D+00
MO Center= 2.1D+00, 8.7D-01, -2.5D-01, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.498921 11 O s 300 0.336041 11 O s
292 -0.168488 11 O s 126 0.159088 5 C s
122 0.145086 5 C s 155 -0.116415 6 C s
291 -0.110482 11 O s 127 -0.092651 5 C px
97 -0.087850 4 C s 360 0.085813 16 H s
Vector 14 Occ=2.000000D+00 E=-9.973043D-01
MO Center= -2.9D+00, 8.7D-01, 4.0D-01, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.504704 1 O s 10 0.331521 1 O s
2 -0.169979 1 O s 35 0.144996 2 C s
39 0.117365 2 C s 1 -0.111499 1 O s
320 0.087405 12 H s 184 -0.079656 7 C s
36 -0.072726 2 C px 68 -0.068063 3 C s
Vector 15 Occ=2.000000D+00 E=-9.648280D-01
MO Center= 1.1D+00, -2.0D+00, -1.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.355714 9 O s 267 -0.356048 10 O s
271 -0.235550 10 O s 242 0.233230 9 O s
210 0.151896 8 N px 212 -0.122371 8 N pz
234 -0.119618 9 O s 263 0.119890 10 O s
206 0.106288 8 N px 208 -0.085464 8 N pz
Vector 16 Occ=2.000000D+00 E=-8.151105D-01
MO Center= -2.2D-01, 4.5D-01, 3.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.264434 6 C s 180 0.206825 7 C s
93 0.178957 4 C s 122 0.178093 5 C s
64 0.176277 3 C s 35 0.158332 2 C s
296 -0.105293 11 O s 147 -0.095333 6 C s
6 -0.090410 1 O s 184 0.080465 7 C s
Vector 17 Occ=2.000000D+00 E=-7.429951D-01
MO Center= -3.9D-02, 3.2D-01, 9.1D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.259040 6 C s 64 0.246146 3 C s
93 0.222885 4 C s 211 -0.132500 8 N py
209 -0.128991 8 N s 267 0.123030 10 O s
35 0.120550 2 C s 238 0.115928 9 O s
217 0.113818 8 N s 271 0.097805 10 O s
Vector 18 Occ=2.000000D+00 E=-7.016045D-01
MO Center= -5.8D-01, 6.6D-01, 9.0D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.265531 2 C s 180 0.255619 7 C s
122 -0.241070 5 C s 93 -0.205124 4 C s
296 0.113867 11 O s 6 -0.110256 1 O s
184 0.101176 7 C s 176 -0.094520 7 C s
31 -0.091293 2 C s 43 -0.084090 2 C s
Vector 19 Occ=2.000000D+00 E=-6.471709D-01
MO Center= 1.2D-02, 2.2D-01, 2.8D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.263067 3 C s 122 -0.217235 5 C s
209 0.215824 8 N s 180 -0.154906 7 C s
267 -0.145537 10 O s 238 -0.141545 9 O s
153 -0.133088 6 C py 213 0.129667 8 N s
271 -0.128251 10 O s 211 0.127227 8 N py
Vector 20 Occ=2.000000D+00 E=-5.987286D-01
MO Center= 2.8D-01, 8.3D-01, -1.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.220957 4 C s 180 0.181596 7 C s
35 -0.174311 2 C s 122 -0.147819 5 C s
97 0.129090 4 C s 297 0.124512 11 O px
298 0.122455 11 O py 124 0.119526 5 C py
152 -0.106883 6 C px 361 0.100404 16 H s
Vector 21 Occ=2.000000D+00 E=-5.740646D-01
MO Center= -1.2D+00, 4.7D-01, 1.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.176766 8 N s 7 0.175191 1 O px
8 -0.137157 1 O py 151 -0.137314 6 C s
35 0.131571 2 C s 11 0.122805 1 O px
321 -0.122573 12 H s 3 0.120054 1 O px
93 0.120301 4 C s 64 -0.118605 3 C s
Vector 22 Occ=2.000000D+00 E=-5.273771D-01
MO Center= 5.6D-01, 5.4D-01, -6.9D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.220914 3 C s 130 -0.166040 5 C s
297 -0.160905 11 O px 102 0.157511 4 C px
123 0.151292 5 C px 184 0.136789 7 C s
298 -0.136345 11 O py 132 -0.120986 5 C py
180 0.121517 7 C s 209 -0.116092 8 N s
Vector 23 Occ=2.000000D+00 E=-5.082924D-01
MO Center= 1.5D-01, -5.9D-01, 5.7D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -0.201573 10 O s 267 -0.194360 10 O s
209 0.192503 8 N s 242 -0.167299 9 O s
238 -0.165801 9 O s 151 -0.154364 6 C s
297 -0.141930 11 O px 7 -0.139761 1 O px
101 -0.132370 4 C s 180 0.121007 7 C s
Vector 24 Occ=2.000000D+00 E=-4.876093D-01
MO Center= 3.3D-01, -3.4D-01, -8.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.198808 4 C s 72 0.170324 3 C s
210 0.169582 8 N px 212 0.163876 8 N pz
43 -0.145127 2 C s 241 0.128406 9 O pz
124 -0.120055 5 C py 65 0.115940 3 C px
94 -0.112779 4 C px 37 -0.111161 2 C py
Vector 25 Occ=2.000000D+00 E=-4.746885D-01
MO Center= 4.4D-01, -7.0D-01, -8.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.210913 8 N pz 72 0.187109 3 C s
211 0.149120 8 N py 239 0.142067 9 O px
208 0.137739 8 N pz 270 0.134470 10 O pz
130 -0.132613 5 C s 216 0.128319 8 N pz
242 0.118950 9 O s 238 0.117184 9 O s
Vector 26 Occ=2.000000D+00 E=-4.637494D-01
MO Center= -2.4D-01, -6.3D-01, 1.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 0.197530 10 O s 267 0.176793 10 O s
212 -0.147783 8 N pz 211 0.137731 8 N py
269 -0.128486 10 O py 36 0.113480 2 C px
7 -0.110721 1 O px 331 -0.109683 13 H s
268 -0.107390 10 O px 43 0.097956 2 C s
Vector 27 Occ=2.000000D+00 E=-4.523841D-01
MO Center= 5.6D-01, -8.6D-01, -1.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -0.211119 9 O s 210 0.202911 8 N px
238 -0.175001 9 O s 271 0.167840 10 O s
239 -0.140982 9 O px 269 -0.141444 10 O py
267 0.136577 10 O s 241 0.135434 9 O pz
206 0.132409 8 N px 65 -0.113050 3 C px
Vector 28 Occ=2.000000D+00 E=-4.186286D-01
MO Center= -2.2D-01, 1.1D+00, 5.9D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.208057 4 C py 341 0.190661 14 H s
91 0.145545 4 C py 340 0.143896 14 H s
182 0.142573 7 C py 351 -0.136036 15 H s
122 -0.115378 5 C s 64 -0.114787 3 C s
151 0.111484 6 C s 35 0.109950 2 C s
Vector 29 Occ=2.000000D+00 E=-4.035075D-01
MO Center= -5.1D-01, 5.3D-01, 5.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.178950 7 C px 152 0.165277 6 C px
177 -0.128185 7 C px 37 -0.123988 2 C py
331 0.120326 13 H s 7 -0.115918 1 O px
148 0.115630 6 C px 66 0.114261 3 C py
65 -0.097151 3 C px 122 0.093661 5 C s
Vector 30 Occ=2.000000D+00 E=-3.994377D-01
MO Center= -1.6D-01, 6.9D-01, 2.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.173140 5 C pz 299 0.173136 11 O pz
38 0.154686 2 C pz 9 0.146541 1 O pz
303 0.145322 11 O pz 13 0.124082 1 O pz
295 0.117637 11 O pz 96 0.114577 4 C pz
67 0.109532 3 C pz 121 0.110056 5 C pz
Vector 31 Occ=2.000000D+00 E=-3.873071D-01
MO Center= -7.7D-01, 3.9D-01, 1.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.189101 1 O py 10 -0.170149 1 O s
351 0.154623 15 H s 297 0.143945 11 O px
12 0.139981 1 O py 298 -0.135617 11 O py
6 -0.134218 1 O s 4 0.131984 1 O py
182 -0.128362 7 C py 186 -0.128685 7 C py
Vector 32 Occ=2.000000D+00 E=-3.713210D-01
MO Center= -5.9D-01, 7.7D-01, 8.8D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.239604 1 O pz 299 -0.228377 11 O pz
13 0.206017 1 O pz 303 -0.194611 11 O pz
38 0.172229 2 C pz 5 0.163207 1 O pz
295 -0.155490 11 O pz 125 -0.149714 5 C pz
34 0.111071 2 C pz 121 -0.097030 5 C pz
Vector 33 Occ=2.000000D+00 E=-3.464029D-01
MO Center= 5.4D-01, 9.3D-01, -5.8D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 0.231796 11 O py 101 -0.189436 4 C s
300 -0.176820 11 O s 302 0.176920 11 O py
72 -0.164355 3 C s 294 0.161268 11 O py
297 -0.157933 11 O px 94 -0.153077 4 C px
8 0.145223 1 O py 65 0.145707 3 C px
Vector 34 Occ=2.000000D+00 E=-3.379192D-01
MO Center= -1.4D+00, 8.4D-01, 2.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.185743 1 O py 72 -0.175093 3 C s
37 -0.169431 2 C py 10 -0.159440 1 O s
41 -0.154934 2 C py 66 0.155533 3 C py
12 0.144169 1 O py 182 0.136085 7 C py
4 0.130026 1 O py 130 0.129073 5 C s
Vector 35 Occ=2.000000D+00 E=-2.984764D-01
MO Center= -3.6D-01, 6.6D-01, 5.5D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.243190 1 O pz 299 0.241170 11 O pz
13 0.215704 1 O pz 303 0.212742 11 O pz
5 0.165891 1 O pz 295 0.164379 11 O pz
154 -0.136656 6 C pz 96 -0.119255 4 C pz
183 -0.119766 7 C pz 67 -0.116204 3 C pz
Vector 36 Occ=2.000000D+00 E=-2.756116D-01
MO Center= 1.1D+00, -2.1D+00, -1.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.331423 3 C s 130 -0.265458 5 C s
241 0.257302 9 O pz 270 -0.256724 10 O pz
217 0.236556 8 N s 245 0.224599 9 O pz
274 -0.225437 10 O pz 159 -0.184804 6 C s
239 0.182758 9 O px 132 -0.175036 5 C py
Vector 37 Occ=2.000000D+00 E=-2.700521D-01
MO Center= -1.8D-01, 1.3D-01, 1.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.190458 3 C pz 96 0.186462 4 C pz
154 -0.185881 6 C pz 268 0.183135 10 O px
272 0.163197 10 O px 183 -0.154212 7 C pz
71 0.147765 3 C pz 100 0.145527 4 C pz
158 -0.145408 6 C pz 264 0.127205 10 O px
Vector 38 Occ=2.000000D+00 E=-2.591216D-01
MO Center= 1.0D+00, -1.8D+00, -1.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.269533 9 O py 244 0.242365 9 O py
269 0.237558 10 O py 273 0.204851 10 O py
217 -0.196118 8 N s 236 0.188474 9 O py
265 0.168177 10 O py 153 0.120281 6 C py
268 -0.119897 10 O px 272 -0.117858 10 O px
Vector 39 Occ=2.000000D+00 E=-2.379722D-01
MO Center= 9.5D-01, -1.8D+00, -2.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.302203 9 O py 244 0.277593 9 O py
268 0.213363 10 O px 236 0.207883 9 O py
272 0.185961 10 O px 270 -0.154430 10 O pz
264 0.148407 10 O px 273 -0.134895 10 O py
274 -0.131192 10 O pz 269 -0.126003 10 O py
Vector 40 Occ=2.000000D+00 E=-2.104157D-01
MO Center= -4.5D-01, 7.0D-01, 6.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.205811 1 O pz 299 -0.195645 11 O pz
13 0.193720 1 O pz 38 -0.184149 2 C pz
303 -0.184494 11 O pz 125 0.180392 5 C pz
42 -0.166232 2 C pz 129 0.163353 5 C pz
5 0.140741 1 O pz 183 -0.137702 7 C pz
Vector 41 Occ=0.000000D+00 E=-1.209905D-01
MO Center= 6.1D-01, -1.2D+00, -1.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.323459 3 C s 216 -0.250680 8 N pz
212 -0.235914 8 N pz 130 -0.215552 5 C s
245 0.201001 9 O pz 274 0.193481 10 O pz
241 0.190454 9 O pz 270 0.180930 10 O pz
214 -0.172661 8 N px 71 -0.164876 3 C pz
Vector 42 Occ=0.000000D+00 E=-6.342829D-02
MO Center= -6.3D-02, 5.4D-01, 1.8D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.442473 4 C pz 162 -0.331315 6 C pz
100 0.329246 4 C pz 191 0.315299 7 C pz
75 -0.298421 3 C pz 187 0.278973 7 C pz
96 0.237975 4 C pz 220 0.228770 8 N pz
71 -0.207568 3 C pz 246 0.206724 9 O s
Vector 43 Occ=0.000000D+00 E=-4.108331D-02
MO Center= -2.7D-01, 1.6D+00, 2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -0.733232 14 H s 43 0.728260 2 C s
333 -0.704459 13 H s 217 0.618310 8 N s
74 0.485551 3 C py 161 0.462317 6 C py
101 -0.429656 4 C s 103 0.426715 4 C py
45 0.417086 2 C py 130 0.394490 5 C s
Vector 44 Occ=0.000000D+00 E=-3.926450D-02
MO Center= -1.2D+00, 1.8D+00, -4.0D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.110601 2 C s 333 -0.984257 13 H s
343 -0.792619 14 H s 74 0.730184 3 C py
72 0.637437 3 C s 102 0.628861 4 C px
161 0.530416 6 C py 101 -0.515714 4 C s
323 -0.483601 12 H s 45 0.418431 2 C py
Vector 45 Occ=0.000000D+00 E=-3.467585D-02
MO Center= 1.1D-01, 2.3D+00, 8.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.685873 2 C s 101 -1.689992 4 C s
72 1.359546 3 C s 103 -1.183109 4 C py
343 1.110076 14 H s 130 -1.097853 5 C s
74 0.989443 3 C py 73 0.956128 3 C px
102 0.841478 4 C px 333 -0.704559 13 H s
Vector 46 Occ=0.000000D+00 E=-9.188785D-03
MO Center= -3.4D-01, 2.7D+00, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.486201 4 C s 72 2.430646 3 C s
333 -1.761518 13 H s 343 -1.674135 14 H s
217 -1.078607 8 N s 43 -0.996955 2 C s
73 -0.920840 3 C px 323 0.849041 12 H s
102 0.815401 4 C px 363 0.790785 16 H s
Vector 47 Occ=0.000000D+00 E= 8.587349D-03
MO Center= -1.2D+00, -1.1D+00, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 -3.595798 15 H s 43 3.280503 2 C s
102 3.130331 4 C px 190 -3.076261 7 C py
101 -2.904542 4 C s 161 2.801167 6 C py
217 2.515687 8 N s 132 -2.090288 5 C py
45 1.789260 2 C py 189 -1.763012 7 C px
Vector 48 Occ=0.000000D+00 E= 2.167452D-02
MO Center= -9.1D-01, 6.1D-01, 1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.883021 3 C s 130 -4.194603 5 C s
333 -3.601828 13 H s 217 3.578830 8 N s
102 3.146966 4 C px 74 2.785696 3 C py
353 2.546644 15 H s 132 -2.214447 5 C py
159 -2.211324 6 C s 188 -1.812455 7 C s
Vector 49 Occ=0.000000D+00 E= 3.370523D-02
MO Center= -2.9D-01, 2.1D+00, -8.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.917861 14 H s 103 -4.615006 4 C py
333 -3.912184 13 H s 72 3.398648 3 C s
101 -3.226636 4 C s 74 3.056219 3 C py
43 2.751413 2 C s 130 -1.998136 5 C s
363 -1.694659 16 H s 73 1.610399 3 C px
Vector 50 Occ=0.000000D+00 E= 3.828331D-02
MO Center= -5.2D-01, 1.6D+00, 3.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 1.230957 9 O s 162 -1.004869 6 C pz
72 0.999806 3 C s 218 -0.880380 8 N px
220 0.881785 8 N pz 275 -0.826515 10 O s
133 0.770130 5 C pz 343 0.719295 14 H s
43 0.687151 2 C s 75 0.690567 3 C pz
Vector 51 Occ=0.000000D+00 E= 5.540236D-02
MO Center= -2.1D-01, 8.3D-01, 3.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.025994 3 C s 130 -3.611772 5 C s
159 -2.655943 6 C s 160 -2.164838 6 C px
217 2.129360 8 N s 101 2.085059 4 C s
132 -2.091618 5 C py 44 -1.921534 2 C px
188 -1.823448 7 C s 161 1.746189 6 C py
Vector 52 Occ=0.000000D+00 E= 5.820528D-02
MO Center= -2.9D-01, -2.1D-01, -3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.539223 3 C s 130 -6.010605 5 C s
159 -3.858056 6 C s 102 3.771743 4 C px
132 -3.589811 5 C py 44 -3.331438 2 C px
161 3.283257 6 C py 73 3.134206 3 C px
160 -2.930124 6 C px 333 2.787036 13 H s
Vector 53 Occ=0.000000D+00 E= 6.170950D-02
MO Center= -8.3D-01, 2.1D+00, 1.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.303597 2 C s 130 2.193434 5 C s
323 -2.029633 12 H s 343 -1.975906 14 H s
188 1.949165 7 C s 73 -1.937398 3 C px
159 1.931602 6 C s 102 1.918764 4 C px
45 1.869702 2 C py 333 -1.741638 13 H s
Vector 54 Occ=0.000000D+00 E= 6.908190D-02
MO Center= 6.4D-01, 1.1D+00, -5.6D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.846811 4 C s 43 -4.749272 2 C s
44 -3.966354 2 C px 74 -3.512179 3 C py
102 -3.335990 4 C px 363 3.253434 16 H s
353 -2.909272 15 H s 73 -2.837362 3 C px
190 -2.637032 7 C py 323 -2.517705 12 H s
Vector 55 Occ=0.000000D+00 E= 7.173266D-02
MO Center= -3.4D-01, 4.5D-01, 5.1D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.799903 3 C s 102 1.652083 4 C px
132 -1.634258 5 C py 130 -1.553714 5 C s
75 -1.186155 3 C pz 101 1.050720 4 C s
343 -0.888978 14 H s 161 0.869014 6 C py
159 -0.813599 6 C s 133 0.784308 5 C pz
Vector 56 Occ=0.000000D+00 E= 8.093121D-02
MO Center= -9.5D-01, 1.5D+00, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.089536 3 C s 102 9.191145 4 C px
130 -8.575197 5 C s 132 -6.293648 5 C py
73 6.230225 3 C px 43 5.806836 2 C s
343 -5.312184 14 H s 159 -3.685475 6 C s
323 2.213428 12 H s 161 2.047013 6 C py
Vector 57 Occ=0.000000D+00 E= 9.253281D-02
MO Center= -9.0D-01, 2.4D+00, 5.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 -6.065747 13 H s 101 5.622367 4 C s
161 4.495881 6 C py 73 -4.364677 3 C px
43 -3.723420 2 C s 217 3.491363 8 N s
74 3.427082 3 C py 103 2.886588 4 C py
130 2.858347 5 C s 45 -2.286973 2 C py
Vector 58 Occ=0.000000D+00 E= 9.450969D-02
MO Center= -2.4D-01, 6.8D-01, 4.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.041543 2 C s 102 9.772541 4 C px
101 -9.326864 4 C s 72 8.653557 3 C s
73 8.515064 3 C px 130 -7.776237 5 C s
132 -5.012757 5 C py 343 -4.393730 14 H s
74 3.338434 3 C py 45 3.117618 2 C py
Vector 59 Occ=0.000000D+00 E= 9.785605D-02
MO Center= -6.5D-01, 7.2D-01, -2.3D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.657254 2 C s 46 -2.664328 2 C pz
217 -2.394615 8 N s 101 -2.190396 4 C s
133 2.091401 5 C pz 72 2.000635 3 C s
102 1.963908 4 C px 191 1.785870 7 C pz
162 -1.767069 6 C pz 74 1.715001 3 C py
Vector 60 Occ=0.000000D+00 E= 1.031816D-01
MO Center= 3.1D-01, 8.8D-01, -1.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.315167 4 C s 217 7.840011 8 N s
131 6.274567 5 C px 72 6.202555 3 C s
43 -5.504414 2 C s 74 -5.322687 3 C py
44 -5.188491 2 C px 159 -5.067796 6 C s
333 4.611443 13 H s 130 -4.416750 5 C s
Vector 61 Occ=0.000000D+00 E= 1.068784D-01
MO Center= -4.5D-01, 1.9D-02, 3.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.095530 3 C s 101 9.111690 4 C s
130 -7.381681 5 C s 132 -6.330524 5 C py
43 -5.367867 2 C s 45 -5.011847 2 C py
159 -4.780942 6 C s 74 -4.293205 3 C py
103 -4.147185 4 C py 333 3.975295 13 H s
Vector 62 Occ=0.000000D+00 E= 1.135711D-01
MO Center= -5.3D-02, 4.9D-01, -1.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.800732 3 C s 101 5.516910 4 C s
43 -4.611144 2 C s 45 -4.149674 2 C py
130 -3.969083 5 C s 133 -3.336708 5 C pz
132 -2.547449 5 C py 73 -2.370230 3 C px
103 -2.165587 4 C py 104 2.098637 4 C pz
Vector 63 Occ=0.000000D+00 E= 1.152968D-01
MO Center= -4.0D-01, 4.5D-01, 9.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.274047 2 C s 162 3.102819 6 C pz
101 -2.898669 4 C s 75 2.793525 3 C pz
73 2.507644 3 C px 104 -2.203417 4 C pz
46 -2.160533 2 C pz 102 2.012935 4 C px
45 1.745298 2 C py 130 -1.548991 5 C s
Vector 64 Occ=0.000000D+00 E= 1.207010D-01
MO Center= -8.8D-01, 9.1D-01, 1.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.555092 4 C s 43 -16.848124 2 C s
72 16.823506 3 C s 45 -11.617396 2 C py
103 -10.508639 4 C py 130 -9.566079 5 C s
73 -8.123119 3 C px 188 -7.936824 7 C s
343 7.521530 14 H s 159 -6.914490 6 C s
Vector 65 Occ=0.000000D+00 E= 1.231354D-01
MO Center= -1.0D+00, 2.6D-02, 1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -22.398037 4 C s 43 22.135477 2 C s
73 11.769546 3 C px 45 9.897425 2 C py
74 8.426054 3 C py 190 -7.734763 7 C py
353 -7.689025 15 H s 217 6.933330 8 N s
102 6.000180 4 C px 103 -5.908352 4 C py
Vector 66 Occ=0.000000D+00 E= 1.308289D-01
MO Center= 8.4D-02, 7.6D-01, -4.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.762189 4 C s 72 17.637248 3 C s
130 -12.443054 5 C s 43 -11.564364 2 C s
132 -11.534288 5 C py 159 -8.542034 6 C s
74 -7.355338 3 C py 102 6.055895 4 C px
188 -5.792490 7 C s 45 -4.115016 2 C py
Vector 67 Occ=0.000000D+00 E= 1.431130D-01
MO Center= 1.9D-01, 2.5D-01, 1.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.560856 3 C s 102 14.305757 4 C px
130 -11.165381 5 C s 132 -9.979341 5 C py
131 -8.584582 5 C px 343 -7.761754 14 H s
189 -5.349522 7 C px 353 -5.192797 15 H s
190 -4.881195 7 C py 73 4.353283 3 C px
Vector 68 Occ=0.000000D+00 E= 1.469245D-01
MO Center= 8.3D-02, 2.0D-01, 1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.684027 3 C s 132 -10.290919 5 C py
130 -9.507343 5 C s 162 -7.854074 6 C pz
101 7.803261 4 C s 275 -6.451185 10 O s
159 -6.184467 6 C s 246 5.692339 9 O s
220 5.313730 8 N pz 102 5.154133 4 C px
Vector 69 Occ=0.000000D+00 E= 1.586804D-01
MO Center= -2.0D-01, 1.2D-01, 4.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.228091 3 C s 130 -15.532855 5 C s
132 -12.747426 5 C py 102 12.035380 4 C px
159 -8.521986 6 C s 75 -5.469468 3 C pz
46 5.406572 2 C pz 73 5.327335 3 C px
133 -5.262931 5 C pz 191 -5.101137 7 C pz
Vector 70 Occ=0.000000D+00 E= 1.648546D-01
MO Center= -3.3D-01, 4.8D-01, -1.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 35.563751 3 C s 130 -24.900202 5 C s
102 19.101354 4 C px 132 -17.465156 5 C py
159 -13.106454 6 C s 217 10.525558 8 N s
103 -7.773664 4 C py 188 -7.147140 7 C s
101 6.874509 4 C s 161 6.670578 6 C py
Vector 71 Occ=0.000000D+00 E= 1.687327D-01
MO Center= -4.8D-01, 4.0D-01, -8.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.659522 3 C s 130 -25.078292 5 C s
102 18.224700 4 C px 132 -16.845978 5 C py
73 13.662805 3 C px 159 -13.309894 6 C s
44 -10.023507 2 C px 160 -9.479611 6 C px
103 -8.371609 4 C py 43 7.684335 2 C s
Vector 72 Occ=0.000000D+00 E= 1.728307D-01
MO Center= -1.6D-02, -1.5D-01, -1.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.824600 2 C s 72 21.040519 3 C s
73 18.260758 3 C px 130 -16.835212 5 C s
101 -16.135910 4 C s 217 -15.277376 8 N s
102 14.176493 4 C px 103 -9.154163 4 C py
161 -7.807901 6 C py 45 7.545722 2 C py
Vector 73 Occ=0.000000D+00 E= 1.793312D-01
MO Center= -7.8D-01, 7.4D-01, 4.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.765395 3 C s 130 -22.558643 5 C s
101 19.381967 4 C s 132 -16.337734 5 C py
159 -14.016852 6 C s 43 -10.977863 2 C s
188 -10.850709 7 C s 102 10.621413 4 C px
44 -10.213390 2 C px 217 8.733728 8 N s
Vector 74 Occ=0.000000D+00 E= 1.854464D-01
MO Center= -1.8D-01, 4.6D-01, -5.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.265645 4 C s 43 -18.869457 2 C s
73 -16.182666 3 C px 217 -12.861150 8 N s
130 11.813827 5 C s 102 -9.698166 4 C px
161 -9.250806 6 C py 72 -9.165325 3 C s
132 7.199608 5 C py 45 -6.818055 2 C py
Vector 75 Occ=0.000000D+00 E= 1.868260D-01
MO Center= 1.0D-02, 3.1D-01, 1.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 58.421531 4 C s 43 -48.508117 2 C s
45 -25.444869 2 C py 73 -22.725412 3 C px
72 21.005298 3 C s 74 -14.979450 3 C py
102 -13.592003 4 C px 159 -11.216957 6 C s
188 -11.094490 7 C s 131 11.012365 5 C px
Vector 76 Occ=0.000000D+00 E= 1.985140D-01
MO Center= 1.8D-01, 4.7D-02, -3.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.185120 2 C s 217 -10.633396 8 N s
101 -10.337855 4 C s 102 9.990585 4 C px
73 8.747443 3 C px 72 7.749379 3 C s
161 -6.327390 6 C py 130 -6.204364 5 C s
74 5.036924 3 C py 275 3.972071 10 O s
Vector 77 Occ=0.000000D+00 E= 2.070177D-01
MO Center= -1.4D-01, -4.5D-01, 2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.980901 4 C s 43 -15.312454 2 C s
74 -8.722893 3 C py 72 8.636827 3 C s
45 -7.103388 2 C py 130 -5.820970 5 C s
159 -5.822801 6 C s 188 -5.236911 7 C s
44 -4.803049 2 C px 189 4.789316 7 C px
Vector 78 Occ=0.000000D+00 E= 2.092429D-01
MO Center= 5.2D-01, 2.1D-01, 2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.266115 3 C s 130 -14.983680 5 C s
217 -13.136889 8 N s 132 -10.967673 5 C py
102 8.552512 4 C px 103 -8.582482 4 C py
101 7.346840 4 C s 159 -6.616937 6 C s
188 -5.459313 7 C s 161 -5.383195 6 C py
Vector 79 Occ=0.000000D+00 E= 2.178514D-01
MO Center= 8.9D-02, 7.3D-01, 2.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 44.432572 3 C s 130 -32.620247 5 C s
102 26.421936 4 C px 43 18.372234 2 C s
132 -16.998638 5 C py 103 -15.433644 4 C py
73 15.146657 3 C px 159 -13.858401 6 C s
74 13.082022 3 C py 101 -10.032394 4 C s
Vector 80 Occ=0.000000D+00 E= 2.295019D-01
MO Center= -7.4D-01, 7.7D-02, 3.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.354492 4 C s 43 -15.050932 2 C s
72 13.542644 3 C s 132 -11.029777 5 C py
73 -8.376203 3 C px 189 8.222082 7 C px
45 -6.416439 2 C py 44 -6.242134 2 C px
130 -5.942494 5 C s 161 5.908140 6 C py
Vector 81 Occ=0.000000D+00 E= 2.393591D-01
MO Center= -9.3D-01, 5.5D-01, -2.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 20.090425 4 C px 72 19.441267 3 C s
43 18.624410 2 C s 130 -16.909605 5 C s
73 16.082212 3 C px 132 -12.791717 5 C py
101 -11.210100 4 C s 343 -6.482485 14 H s
45 5.798138 2 C py 217 -5.601177 8 N s
Vector 82 Occ=0.000000D+00 E= 2.477108D-01
MO Center= -3.5D-01, -3.6D-01, -4.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 10.300363 6 C px 44 8.792471 2 C px
218 -8.738407 8 N px 246 7.459507 9 O s
189 -7.234587 7 C px 103 6.989625 4 C py
74 -6.278597 3 C py 190 6.294960 7 C py
72 -6.168605 3 C s 161 -5.692821 6 C py
Vector 83 Occ=0.000000D+00 E= 2.482860D-01
MO Center= -7.0D-01, 1.3D-01, 2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 38.555706 3 C s 43 37.405350 2 C s
102 29.662189 4 C px 130 -28.693196 5 C s
101 -28.430663 4 C s 73 27.695728 3 C px
132 -19.413455 5 C py 103 -15.168261 4 C py
74 13.528941 3 C py 190 -11.928878 7 C py
Vector 84 Occ=0.000000D+00 E= 2.543801D-01
MO Center= -2.7D-01, 8.5D-01, -2.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.429570 2 C s 102 25.440333 4 C px
73 25.313550 3 C px 101 -24.572904 4 C s
72 23.011903 3 C s 130 -22.315190 5 C s
45 10.087753 2 C py 132 -9.685275 5 C py
103 -7.027905 4 C py 74 6.572308 3 C py
Vector 85 Occ=0.000000D+00 E= 2.606075D-01
MO Center= -9.0D-02, 4.6D-01, -1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 55.462162 3 C s 130 -36.353769 5 C s
101 30.389682 4 C s 132 -29.720723 5 C py
102 21.330997 4 C px 159 -21.180049 6 C s
45 -14.680245 2 C py 188 -14.139133 7 C s
43 -13.216874 2 C s 160 -10.435173 6 C px
Vector 86 Occ=0.000000D+00 E= 2.707529D-01
MO Center= 9.8D-01, 4.6D-01, -3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 6.238406 5 C pz 162 -5.005896 6 C pz
46 -3.953201 2 C pz 191 3.526891 7 C pz
104 -3.419329 4 C pz 44 3.370677 2 C px
217 2.932273 8 N s 72 2.843935 3 C s
132 -2.575186 5 C py 75 2.555809 3 C pz
Vector 87 Occ=0.000000D+00 E= 2.742535D-01
MO Center= 1.0D+00, -7.6D-01, 2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.783032 2 C s 101 -25.819989 4 C s
102 18.980849 4 C px 73 17.941765 3 C px
72 16.954498 3 C s 130 -16.958288 5 C s
217 11.072194 8 N s 74 9.563573 3 C py
103 -8.535572 4 C py 45 8.326771 2 C py
Vector 88 Occ=0.000000D+00 E= 2.861654D-01
MO Center= 2.3D-01, -6.0D-01, 3.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -13.285735 4 C s 43 12.593323 2 C s
74 10.960822 3 C py 217 -6.901299 8 N s
219 -6.776459 8 N py 102 6.353841 4 C px
162 -5.767364 6 C pz 246 5.665837 9 O s
333 -5.121612 13 H s 220 4.994600 8 N pz
Vector 89 Occ=0.000000D+00 E= 2.913499D-01
MO Center= 1.8D-01, 6.5D-01, -4.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 12.695330 4 C py 343 -8.740703 14 H s
102 6.917598 4 C px 161 6.124193 6 C py
44 5.223018 2 C px 162 5.033710 6 C pz
188 4.789009 7 C s 43 4.667058 2 C s
97 4.507011 4 C s 131 -4.248262 5 C px
Vector 90 Occ=0.000000D+00 E= 2.967797D-01
MO Center= -2.2D-01, -1.1D-01, -1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -11.303300 3 C s 45 10.923545 2 C py
190 -10.305424 7 C py 103 9.813076 4 C py
43 8.843949 2 C s 101 -8.712676 4 C s
74 -7.539898 3 C py 130 6.543825 5 C s
161 6.322857 6 C py 333 5.823939 13 H s
Vector 91 Occ=0.000000D+00 E= 2.978545D-01
MO Center= -4.0D-01, 4.4D-01, 2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.419898 4 C s 43 -24.542365 2 C s
72 24.032270 3 C s 130 -16.323046 5 C s
45 -16.053944 2 C py 132 -13.332643 5 C py
159 -11.962316 6 C s 188 -11.237223 7 C s
189 6.999531 7 C px 44 -6.423346 2 C px
Vector 92 Occ=0.000000D+00 E= 3.074925D-01
MO Center= 4.3D-01, -6.3D-01, -3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.492150 2 C s 101 -18.113825 4 C s
73 16.156795 3 C px 102 15.493635 4 C px
72 15.222053 3 C s 130 -11.375175 5 C s
132 -9.526020 5 C py 190 -9.462954 7 C py
45 9.127979 2 C py 103 -7.436624 4 C py
Vector 93 Occ=0.000000D+00 E= 3.148811D-01
MO Center= 1.7D-01, -2.2D-01, -1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.161713 3 C s 101 23.640968 4 C s
130 -23.463177 5 C s 132 -17.267806 5 C py
159 -16.154683 6 C s 160 -14.533284 6 C px
43 -12.417128 2 C s 74 -12.074020 3 C py
189 11.741600 7 C px 44 -10.172792 2 C px
Vector 94 Occ=0.000000D+00 E= 3.206389D-01
MO Center= -4.8D-02, -3.5D-01, 1.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.725174 2 C s 101 -16.375516 4 C s
73 10.570680 3 C px 45 9.612887 2 C py
102 6.632055 4 C px 130 -5.498235 5 C s
14 -5.375150 1 O s 103 4.741212 4 C py
131 4.449277 5 C px 353 4.425743 15 H s
Vector 95 Occ=0.000000D+00 E= 3.271082D-01
MO Center= 1.2D+00, -5.0D-01, -8.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.423933 3 C s 132 -19.791488 5 C py
130 -18.008543 5 C s 102 13.308619 4 C px
159 -11.195780 6 C s 161 10.243098 6 C py
73 9.213937 3 C px 190 -6.997026 7 C py
131 6.664509 5 C px 304 -6.632271 11 O s
Vector 96 Occ=0.000000D+00 E= 3.298268D-01
MO Center= -1.1D+00, -3.8D-01, 7.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.927625 1 O s 43 -5.840108 2 C s
219 -4.817550 8 N py 73 -4.287160 3 C px
304 4.105828 11 O s 155 3.930713 6 C s
101 3.547104 4 C s 44 3.356564 2 C px
218 2.829532 8 N px 189 2.378432 7 C px
Vector 97 Occ=0.000000D+00 E= 3.477901D-01
MO Center= 4.3D-01, -2.3D-01, -1.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.808174 2 C s 101 -21.072478 4 C s
102 17.910930 4 C px 73 12.772987 3 C px
72 11.656844 3 C s 189 -10.759813 7 C px
131 -10.641144 5 C px 130 -10.372882 5 C s
160 9.938411 6 C px 132 -8.816895 5 C py
Vector 98 Occ=0.000000D+00 E= 3.496055D-01
MO Center= -2.7D-01, -8.3D-01, 3.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 37.960844 3 C s 101 35.231816 4 C s
43 -23.898030 2 C s 130 -23.837879 5 C s
132 -16.950247 5 C py 159 -16.452100 6 C s
45 -15.665824 2 C py 188 -11.723587 7 C s
103 -9.363124 4 C py 160 -7.722922 6 C px
Vector 99 Occ=0.000000D+00 E= 3.544681D-01
MO Center= -2.0D-01, -5.1D-01, 4.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 39.288265 3 C s 130 -26.722823 5 C s
132 -21.462263 5 C py 101 19.669205 4 C s
102 15.705169 4 C px 159 -14.739892 6 C s
189 12.946019 7 C px 160 -11.480441 6 C px
188 -9.125926 7 C s 44 -8.722230 2 C px
Vector 100 Occ=0.000000D+00 E= 3.624567D-01
MO Center= 1.1D+00, -8.6D-01, -3.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.997208 3 C s 43 12.204289 2 C s
102 11.267039 4 C px 73 9.957555 3 C px
130 -9.803590 5 C s 101 -8.672357 4 C s
217 -8.588990 8 N s 132 -6.342337 5 C py
218 -5.302679 8 N px 45 5.192340 2 C py
Vector 101 Occ=0.000000D+00 E= 3.850673D-01
MO Center= 7.9D-01, 6.8D-02, -5.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.503981 2 C s 72 21.281042 3 C s
101 -19.638171 4 C s 130 -18.610235 5 C s
102 18.273205 4 C px 73 17.722006 3 C px
217 -14.828213 8 N s 304 10.334078 11 O s
275 9.777479 10 O s 132 -9.509963 5 C py
Vector 102 Occ=0.000000D+00 E= 3.870407D-01
MO Center= -7.7D-01, -1.6D-01, 9.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.880684 3 C s 217 22.040437 8 N s
130 -21.916949 5 C s 73 16.966571 3 C px
160 -16.278784 6 C px 44 -15.298620 2 C px
102 14.818732 4 C px 132 -14.647549 5 C py
43 14.543868 2 C s 189 13.856117 7 C px
Vector 103 Occ=0.000000D+00 E= 4.104455D-01
MO Center= -2.0D-01, 1.2D+00, 1.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.281605 3 C s 101 17.721962 4 C s
217 15.421087 8 N s 43 -12.682194 2 C s
130 -11.188665 5 C s 132 -10.201029 5 C py
159 -7.928773 6 C s 275 -7.959757 10 O s
45 -7.518655 2 C py 188 -6.587333 7 C s
Vector 104 Occ=0.000000D+00 E= 4.291441D-01
MO Center= -1.7D-02, 3.1D-01, -4.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 27.915952 8 N s 161 13.293058 6 C py
160 -10.985086 6 C px 246 -11.036342 9 O s
159 -7.233182 6 C s 275 -6.933029 10 O s
130 -6.804337 5 C s 184 -6.495188 7 C s
132 -6.291674 5 C py 155 -5.798314 6 C s
Vector 105 Occ=0.000000D+00 E= 4.332509D-01
MO Center= -8.6D-01, 1.0D+00, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.306200 3 C s 43 -9.044375 2 C s
101 8.971077 4 C s 45 -7.932501 2 C py
130 -7.962625 5 C s 44 7.402358 2 C px
103 -7.292787 4 C py 68 -7.144365 3 C s
73 -7.162689 3 C px 14 6.730463 1 O s
Vector 106 Occ=0.000000D+00 E= 4.397133D-01
MO Center= -3.3D-01, 1.0D+00, 1.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 9.788283 8 N s 246 -6.792105 9 O s
160 -6.532219 6 C px 161 5.790285 6 C py
101 5.040008 4 C s 190 -4.917027 7 C py
218 4.884762 8 N px 44 -3.954782 2 C px
72 3.949972 3 C s 184 -3.773141 7 C s
Vector 107 Occ=0.000000D+00 E= 4.458879D-01
MO Center= -3.5D-01, 8.7D-01, 1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.707876 4 C s 304 8.427004 11 O s
184 7.326385 7 C s 246 7.282157 9 O s
74 -7.216450 3 C py 72 6.767144 3 C s
97 -6.763999 4 C s 43 -6.670981 2 C s
130 -6.522997 5 C s 188 -6.163907 7 C s
Vector 108 Occ=0.000000D+00 E= 4.641778D-01
MO Center= 4.1D-01, 4.5D-01, -4.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.006126 4 C s 43 -14.241699 2 C s
72 13.859460 3 C s 217 8.748790 8 N s
45 -8.234687 2 C py 132 -8.271285 5 C py
130 -7.108127 5 C s 159 -6.203008 6 C s
73 -5.881165 3 C px 161 4.909105 6 C py
Vector 109 Occ=0.000000D+00 E= 4.682558D-01
MO Center= 5.1D-01, -1.3D+00, -2.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -20.807184 10 O s 246 20.345581 9 O s
72 13.509546 3 C s 218 -13.482305 8 N px
220 11.464251 8 N pz 132 -8.445222 5 C py
219 -7.257362 8 N py 102 5.819081 4 C px
130 -5.718322 5 C s 184 -5.576137 7 C s
Vector 110 Occ=0.000000D+00 E= 4.702578D-01
MO Center= -3.1D-01, 1.2D+00, 8.4D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 9.438176 9 O s 275 -7.588149 10 O s
218 -6.912305 8 N px 220 5.182797 8 N pz
189 -4.191004 7 C px 162 -4.008542 6 C pz
160 3.934739 6 C px 44 3.348839 2 C px
217 -2.915707 8 N s 219 -2.684139 8 N py
Vector 111 Occ=0.000000D+00 E= 4.878546D-01
MO Center= -1.2D+00, 8.2D-01, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.924200 3 C s 130 -23.006049 5 C s
102 17.345681 4 C px 132 -16.778532 5 C py
73 11.053008 3 C px 159 -11.064117 6 C s
44 -6.942353 2 C px 14 -6.743269 1 O s
101 6.577080 4 C s 188 -6.592567 7 C s
Vector 112 Occ=0.000000D+00 E= 4.974742D-01
MO Center= -2.9D-01, 3.0D-01, -1.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.919888 3 C s 101 13.832651 4 C s
130 -10.678807 5 C s 43 -9.497211 2 C s
132 -9.358483 5 C py 155 -8.597469 6 C s
159 -7.011892 6 C s 188 -5.771196 7 C s
45 -5.475080 2 C py 189 4.877953 7 C px
Vector 113 Occ=0.000000D+00 E= 5.041850D-01
MO Center= -2.5D-01, 9.4D-01, 1.6D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.852890 3 C s 101 9.673359 4 C s
217 8.964361 8 N s 130 -8.453955 5 C s
132 -8.261087 5 C py 43 -7.267965 2 C s
159 -7.006012 6 C s 155 -6.847542 6 C s
161 5.692456 6 C py 188 -5.321069 7 C s
Vector 114 Occ=0.000000D+00 E= 5.126548D-01
MO Center= -2.1D-01, 1.0D+00, -9.1D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.423248 2 C s 101 -14.496833 4 C s
73 8.412923 3 C px 102 8.398154 4 C px
39 7.514909 2 C s 74 6.908348 3 C py
45 6.553774 2 C py 126 -6.504758 5 C s
72 6.333376 3 C s 130 -5.192094 5 C s
Vector 115 Occ=0.000000D+00 E= 5.170930D-01
MO Center= 5.2D-01, 8.7D-01, 9.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.324261 2 C s 101 -28.357928 4 C s
73 15.139200 3 C px 102 12.860196 4 C px
45 11.781831 2 C py 74 10.644856 3 C py
126 -7.429133 5 C s 155 6.842510 6 C s
130 -5.719295 5 C s 103 -5.661602 4 C py
Vector 116 Occ=0.000000D+00 E= 5.240013D-01
MO Center= -1.5D+00, 6.9D-01, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.057665 3 C s 130 -25.688735 5 C s
102 20.773458 4 C px 132 -17.058786 5 C py
73 16.380988 3 C px 43 14.614927 2 C s
159 -11.448378 6 C s 103 -9.190463 4 C py
101 -8.762201 4 C s 126 -7.377447 5 C s
Vector 117 Occ=0.000000D+00 E= 5.400152D-01
MO Center= -5.1D-01, 7.1D-01, 8.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.080120 3 C s 130 -24.205180 5 C s
102 16.641137 4 C px 73 14.994517 3 C px
132 -14.631244 5 C py 159 -11.958406 6 C s
43 11.237794 2 C s 103 -8.456590 4 C py
126 8.497792 5 C s 68 -7.286186 3 C s
Vector 118 Occ=0.000000D+00 E= 5.478164D-01
MO Center= -8.0D-01, 1.0D+00, 1.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 10.996790 4 C px 43 8.710853 2 C s
72 8.012437 3 C s 132 -7.517047 5 C py
130 -6.490131 5 C s 161 6.069987 6 C py
101 -5.762103 4 C s 39 -5.563734 2 C s
73 4.747311 3 C px 343 -4.231730 14 H s
Vector 119 Occ=0.000000D+00 E= 5.537997D-01
MO Center= -1.2D-01, 1.1D+00, -2.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 12.111672 4 C px 43 10.724301 2 C s
101 -8.020313 4 C s 217 7.752625 8 N s
132 -7.328337 5 C py 72 6.970216 3 C s
161 6.517570 6 C py 130 -6.075749 5 C s
39 -5.675483 2 C s 73 5.105018 3 C px
Vector 120 Occ=0.000000D+00 E= 5.680844D-01
MO Center= -4.3D-01, 1.2D+00, 2.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.154537 8 N s 101 -4.258500 4 C s
155 -4.179939 6 C s 43 4.102072 2 C s
97 3.637328 4 C s 161 3.604771 6 C py
246 -2.862412 9 O s 45 2.826844 2 C py
103 2.492147 4 C py 104 -2.421799 4 C pz
Vector 121 Occ=0.000000D+00 E= 5.803621D-01
MO Center= -3.0D-01, 4.5D-01, 1.9D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.297148 8 N s 68 7.786634 3 C s
39 -6.754316 2 C s 246 -5.438096 9 O s
161 5.002374 6 C py 74 3.609183 3 C py
101 -2.981582 4 C s 160 -2.683176 6 C px
185 -2.461582 7 C px 332 -2.241884 13 H s
Vector 122 Occ=0.000000D+00 E= 5.911318D-01
MO Center= -9.7D-02, 1.4D+00, 4.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.155520 4 C s 43 -13.009577 2 C s
74 -10.763349 3 C py 103 9.620056 4 C py
97 7.899495 4 C s 68 -7.544046 3 C s
132 -7.500626 5 C py 73 -6.774372 3 C px
126 -6.792554 5 C s 342 -6.179948 14 H s
Vector 123 Occ=0.000000D+00 E= 5.935354D-01
MO Center= -4.9D-01, 7.9D-01, -1.5D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.703721 2 C s 101 -13.141393 4 C s
73 11.622242 3 C px 45 8.187549 2 C py
190 -7.236875 7 C py 68 -6.695039 3 C s
184 5.908458 7 C s 102 4.997850 4 C px
130 -4.401435 5 C s 189 -4.193532 7 C px
Vector 124 Occ=0.000000D+00 E= 6.069354D-01
MO Center= -6.1D-01, 9.3D-01, 2.6D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -22.566200 4 C s 43 22.424935 2 C s
73 13.334605 3 C px 45 12.208956 2 C py
97 11.832383 4 C s 102 9.454730 4 C px
184 8.705236 7 C s 189 -7.221495 7 C px
68 -6.393637 3 C s 39 -5.468521 2 C s
Vector 125 Occ=0.000000D+00 E= 6.172223D-01
MO Center= -5.1D-01, 1.2D+00, 4.9D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.851303 3 C s 102 14.953111 4 C px
43 13.725964 2 C s 130 -12.868694 5 C s
97 12.508619 4 C s 101 -10.471648 4 C s
74 9.409898 3 C py 132 -8.182447 5 C py
73 6.849469 3 C px 190 5.791957 7 C py
Vector 126 Occ=0.000000D+00 E= 6.241720D-01
MO Center= -3.6D-01, 1.0D+00, 3.0D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.934613 5 C s 39 12.294908 2 C s
217 9.648951 8 N s 155 -8.671872 6 C s
43 6.839596 2 C s 68 -6.170304 3 C s
101 -5.945768 4 C s 304 -5.068968 11 O s
102 4.910749 4 C px 72 4.577134 3 C s
Vector 127 Occ=0.000000D+00 E= 6.264625D-01
MO Center= -6.4D-01, 7.2D-01, 1.9D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.585869 5 C s 39 8.050137 2 C s
72 7.274051 3 C s 68 -6.275332 3 C s
155 -6.228279 6 C s 217 5.443625 8 N s
275 -4.964071 10 O s 43 4.742048 2 C s
130 -4.687997 5 C s 103 -4.533964 4 C py
Vector 128 Occ=0.000000D+00 E= 6.432915D-01
MO Center= -2.9D-01, 6.7D-01, 9.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.736849 2 C s 101 -9.459288 4 C s
39 8.420489 2 C s 45 8.340784 2 C py
103 7.452619 4 C py 190 -6.815112 7 C py
102 6.481564 4 C px 161 6.112599 6 C py
72 -5.786960 3 C s 131 -5.759897 5 C px
Vector 129 Occ=0.000000D+00 E= 6.442750D-01
MO Center= -7.5D-01, 2.5D-01, -9.7D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.614776 6 C s 68 -4.807100 3 C s
184 4.640545 7 C s 213 -4.039904 8 N s
128 3.823516 5 C py 217 -3.730659 8 N s
97 -3.646394 4 C s 39 -3.541646 2 C s
185 -3.255669 7 C px 41 3.169967 2 C py
Vector 130 Occ=0.000000D+00 E= 6.689986D-01
MO Center= -5.6D-01, 1.3D-01, 1.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.973926 8 N s 155 -7.725721 6 C s
72 7.165213 3 C s 39 5.759257 2 C s
130 -4.961387 5 C s 132 -4.840623 5 C py
102 4.507310 4 C px 161 4.178988 6 C py
275 -4.173231 10 O s 185 3.297553 7 C px
Vector 131 Occ=0.000000D+00 E= 6.866480D-01
MO Center= 1.3D+00, 1.9D-01, -8.2D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.595035 8 N s 217 -4.488915 8 N s
101 4.276190 4 C s 126 4.142359 5 C s
97 -3.812213 4 C s 161 -3.172873 6 C py
184 -2.746417 7 C s 43 -2.478707 2 C s
72 2.000983 3 C s 209 -1.824606 8 N s
Vector 132 Occ=0.000000D+00 E= 6.894393D-01
MO Center= 1.6D-01, 6.5D-01, 5.0D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.536472 5 C s 43 -12.484793 2 C s
72 -12.232492 3 C s 97 -12.055552 4 C s
68 11.661243 3 C s 101 10.420989 4 C s
130 8.647609 5 C s 102 -8.562322 4 C px
73 -7.964763 3 C px 39 -7.542605 2 C s
Vector 133 Occ=0.000000D+00 E= 7.061396D-01
MO Center= -3.1D-01, 5.5D-01, 3.7D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -10.688815 7 C s 39 9.855289 2 C s
155 9.315899 6 C s 72 -8.747123 3 C s
130 7.364668 5 C s 101 -7.073041 4 C s
132 5.279265 5 C py 43 5.114543 2 C s
213 -4.705465 8 N s 97 4.574489 4 C s
Vector 134 Occ=0.000000D+00 E= 7.162472D-01
MO Center= -3.0D-01, -4.9D-01, -1.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.376109 6 C s 184 -9.863268 7 C s
39 8.133119 2 C s 213 7.528939 8 N s
101 6.660774 4 C s 217 -5.013771 8 N s
43 -4.553227 2 C s 73 -3.866074 3 C px
185 -3.675645 7 C px 68 -3.521445 3 C s
Vector 135 Occ=0.000000D+00 E= 7.328728D-01
MO Center= -6.0D-01, 5.9D-01, -4.9D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.240634 4 C s 43 -2.603419 2 C s
39 1.750330 2 C s 73 -1.741990 3 C px
45 -1.450520 2 C py 187 1.380420 7 C pz
184 -1.350308 7 C s 246 1.351854 9 O s
275 -1.337388 10 O s 155 1.274275 6 C s
Vector 136 Occ=0.000000D+00 E= 7.438759D-01
MO Center= -1.1D+00, 8.6D-01, 3.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.393403 4 C s 184 -7.354054 7 C s
43 -6.446719 2 C s 155 5.983521 6 C s
39 5.411438 2 C s 73 -3.350685 3 C px
45 -3.314150 2 C py 185 -2.851589 7 C px
74 -2.722061 3 C py 102 -2.666685 4 C px
Vector 137 Occ=0.000000D+00 E= 7.637455D-01
MO Center= -8.2D-02, 2.0D-01, 5.1D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.202031 7 C s 39 6.571362 2 C s
213 -5.321545 8 N s 155 4.490673 6 C s
101 3.853552 4 C s 43 -3.707782 2 C s
156 -3.377629 6 C px 74 -2.932640 3 C py
128 -2.853859 5 C py 14 -2.783448 1 O s
Vector 138 Occ=0.000000D+00 E= 7.765930D-01
MO Center= -6.3D-01, 1.3D+00, 1.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.126829 2 C py 128 -8.876821 5 C py
69 8.194040 3 C px 184 7.045401 7 C s
98 6.891902 4 C px 68 -6.308723 3 C s
185 -6.246332 7 C px 70 6.072215 3 C py
99 -5.898148 4 C py 156 -5.516803 6 C px
Vector 139 Occ=0.000000D+00 E= 7.894366D-01
MO Center= 5.2D-02, 6.0D-01, -3.8D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.637100 7 C s 41 7.410930 2 C py
72 -7.137939 3 C s 157 -5.571529 6 C py
155 -5.254507 6 C s 132 5.031821 5 C py
126 4.890569 5 C s 102 -4.593173 4 C px
130 4.490691 5 C s 69 4.214269 3 C px
Vector 140 Occ=0.000000D+00 E= 8.029262D-01
MO Center= 2.7D-01, 3.5D-01, 2.4D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.592050 3 C s 130 -9.672277 5 C s
68 -7.126385 3 C s 102 7.087206 4 C px
132 -6.872666 5 C py 155 5.456985 6 C s
101 5.123729 4 C s 159 -4.945832 6 C s
14 4.057645 1 O s 103 -4.062536 4 C py
Vector 141 Occ=0.000000D+00 E= 8.106813D-01
MO Center= -7.4D-02, -4.7D-01, -1.4D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.549612 8 N s 72 -6.359858 3 C s
126 -6.202648 5 C s 41 -4.680908 2 C py
184 -4.627833 7 C s 155 -4.468095 6 C s
130 4.418214 5 C s 157 4.355514 6 C py
102 -4.108579 4 C px 68 4.076847 3 C s
Vector 142 Occ=0.000000D+00 E= 8.249565D-01
MO Center= 3.6D-01, -4.3D-01, 1.3D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -7.416054 5 C s 72 6.778788 3 C s
157 6.470006 6 C py 102 6.328226 4 C px
217 -6.197486 8 N s 132 -6.050791 5 C py
213 5.751428 8 N s 39 4.575569 2 C s
41 -4.550178 2 C py 189 -4.459231 7 C px
Vector 143 Occ=0.000000D+00 E= 8.532126D-01
MO Center= 7.6D-02, 2.0D-01, -1.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.669472 7 C s 156 11.454998 6 C px
128 8.863768 5 C py 97 -7.830656 4 C s
213 -6.525071 8 N s 185 6.131625 7 C px
72 -5.984169 3 C s 40 -4.827800 2 C px
101 -4.344870 4 C s 98 -4.291138 4 C px
Vector 144 Occ=0.000000D+00 E= 8.700069D-01
MO Center= 5.9D-02, 3.2D-01, -3.0D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.625874 3 C s 130 -11.576969 5 C s
132 -9.227910 5 C py 159 -6.602919 6 C s
102 6.389025 4 C px 101 6.257338 4 C s
127 -4.813391 5 C px 157 -4.819655 6 C py
217 4.824721 8 N s 126 4.749307 5 C s
Vector 145 Occ=0.000000D+00 E= 8.766907D-01
MO Center= -2.2D-01, -3.7D-01, 5.0D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.628144 8 N s 189 -6.200309 7 C px
275 -5.915796 10 O s 73 -5.746389 3 C px
184 -5.365800 7 C s 43 -5.093912 2 C s
44 4.819665 2 C px 160 4.494344 6 C px
155 4.325795 6 C s 130 4.290910 5 C s
Vector 146 Occ=0.000000D+00 E= 9.039990D-01
MO Center= -1.1D-01, 3.1D-01, 1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.819763 7 C s 156 7.735374 6 C px
97 -7.567038 4 C s 304 7.265042 11 O s
43 6.823021 2 C s 130 -6.479996 5 C s
72 6.215063 3 C s 102 6.168788 4 C px
127 -6.092932 5 C px 73 5.927809 3 C px
Vector 147 Occ=0.000000D+00 E= 9.134699D-01
MO Center= -2.1D-01, 5.7D-01, 3.3D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.448771 4 C s 72 15.201176 3 C s
43 -12.051808 2 C s 130 -10.565266 5 C s
40 8.077657 2 C px 14 7.568275 1 O s
132 -7.550147 5 C py 159 -7.563698 6 C s
45 -7.151891 2 C py 188 -6.063951 7 C s
Vector 148 Occ=0.000000D+00 E= 9.313079D-01
MO Center= 1.3D-01, 2.9D-02, 1.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.378120 3 C s 155 -7.519146 6 C s
130 -6.833414 5 C s 132 -5.999106 5 C py
128 -5.313802 5 C py 102 5.094547 4 C px
68 -4.487695 3 C s 97 4.271722 4 C s
304 3.874059 11 O s 159 -3.454404 6 C s
Vector 149 Occ=0.000000D+00 E= 9.399858D-01
MO Center= -7.9D-01, 7.6D-01, 8.8D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.610206 2 C s 101 -9.191756 4 C s
73 5.595578 3 C px 45 5.483188 2 C py
184 4.959761 7 C s 213 4.937020 8 N s
14 -4.204171 1 O s 40 -3.689007 2 C px
102 3.576541 4 C px 157 3.089886 6 C py
Vector 150 Occ=0.000000D+00 E= 9.689920D-01
MO Center= -1.3D-01, 6.4D-01, 1.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 5.963718 6 C py 213 5.725825 8 N s
68 5.185104 3 C s 101 -4.908865 4 C s
43 4.748604 2 C s 97 -3.932928 4 C s
70 -3.335485 3 C py 304 -3.306396 11 O s
14 -2.896614 1 O s 128 2.877081 5 C py
Vector 151 Occ=0.000000D+00 E= 9.964417D-01
MO Center= -1.6D-01, 8.3D-02, -5.6D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.261095 3 C s 126 7.012978 5 C s
130 -6.756235 5 C s 97 -6.269392 4 C s
68 5.860103 3 C s 157 -5.761713 6 C py
101 5.473689 4 C s 155 -4.697982 6 C s
132 -4.613465 5 C py 39 -4.239588 2 C s
Vector 152 Occ=0.000000D+00 E= 1.017761D+00
MO Center= 9.7D-01, 1.7D-01, -3.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.856616 6 C s 157 6.607570 6 C py
101 6.388711 4 C s 128 6.309066 5 C py
304 -5.974034 11 O s 131 5.464990 5 C px
43 -5.014277 2 C s 126 -4.629728 5 C s
97 -3.897254 4 C s 214 -3.824740 8 N px
Vector 153 Occ=0.000000D+00 E= 1.022188D+00
MO Center= -1.3D+00, 5.1D-01, 2.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.608006 2 C s 68 -5.281472 3 C s
14 -4.500970 1 O s 157 -4.453066 6 C py
156 -4.200702 6 C px 44 -4.161263 2 C px
70 3.909764 3 C py 97 3.775845 4 C s
185 -3.354501 7 C px 213 -3.370102 8 N s
Vector 154 Occ=0.000000D+00 E= 1.022426D+00
MO Center= 6.5D-01, -9.1D-01, -9.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -11.798280 6 C s 72 10.956095 3 C s
130 -8.444533 5 C s 68 7.820931 3 C s
97 -7.452755 4 C s 39 -6.732758 2 C s
126 6.173723 5 C s 132 -5.846349 5 C py
102 5.522102 4 C px 304 4.763656 11 O s
Vector 155 Occ=0.000000D+00 E= 1.025423D+00
MO Center= -1.0D+00, 3.9D-02, -1.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.321424 3 C s 97 -11.774524 4 C s
68 10.443842 3 C s 130 -9.617060 5 C s
132 -6.850005 5 C py 102 6.181795 4 C px
14 -5.774016 1 O s 44 -5.451559 2 C px
184 4.408621 7 C s 73 4.048928 3 C px
Vector 156 Occ=0.000000D+00 E= 1.040368D+00
MO Center= 4.4D-01, -5.7D-03, -1.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.105274 3 C s 101 15.608854 4 C s
130 -13.680461 5 C s 184 -11.052122 7 C s
132 -10.777538 5 C py 126 10.388674 5 C s
43 -9.451954 2 C s 159 -9.488304 6 C s
45 -7.558034 2 C py 39 7.342285 2 C s
Vector 157 Occ=0.000000D+00 E= 1.048605D+00
MO Center= 3.5D-01, 1.6D-02, 1.6D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 23.656701 5 C s 97 -22.308247 4 C s
68 20.630030 3 C s 39 -16.450589 2 C s
155 -15.216116 6 C s 184 10.923531 7 C s
99 9.138788 4 C py 127 -8.754320 5 C px
43 -8.160949 2 C s 70 -7.841973 3 C py
Vector 158 Occ=0.000000D+00 E= 1.052929D+00
MO Center= 3.7D-01, -2.4D-02, -3.0D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.763949 3 C s 130 -9.652425 5 C s
132 -8.321039 5 C py 102 7.124792 4 C px
213 5.652453 8 N s 217 5.401672 8 N s
159 -5.338208 6 C s 73 4.414424 3 C px
246 -4.220888 9 O s 157 3.710211 6 C py
Vector 159 Occ=0.000000D+00 E= 1.057880D+00
MO Center= 6.7D-01, -6.9D-01, -2.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.053329 2 C s 155 14.533817 6 C s
68 -12.606126 3 C s 72 11.013162 3 C s
184 -11.016011 7 C s 126 -10.609153 5 C s
97 9.910666 4 C s 130 -7.674658 5 C s
159 -6.376912 6 C s 132 -5.882536 5 C py
Vector 160 Occ=0.000000D+00 E= 1.068594D+00
MO Center= -1.4D+00, 1.2D-01, 3.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.374143 6 C s 72 7.332647 3 C s
126 -6.130296 5 C s 130 -4.586933 5 C s
132 -4.319422 5 C py 101 3.399779 4 C s
159 -3.064873 6 C s 157 2.981118 6 C py
128 2.569382 5 C py 156 2.512324 6 C px
Vector 161 Occ=0.000000D+00 E= 1.072294D+00
MO Center= -2.8D-01, 1.1D-01, 1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.971642 2 C s 97 13.625982 4 C s
126 -12.658534 5 C s 184 -11.520888 7 C s
68 -11.395414 3 C s 99 -5.609587 4 C py
101 5.539470 4 C s 186 -5.540261 7 C py
155 5.435244 6 C s 69 -4.462232 3 C px
Vector 162 Occ=0.000000D+00 E= 1.081021D+00
MO Center= -2.1D-03, -3.6D-01, 4.7D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -18.975009 6 C s 126 18.806859 5 C s
184 15.341137 7 C s 39 -11.540327 2 C s
157 -9.605053 6 C py 68 9.003552 3 C s
186 6.834137 7 C py 127 -4.914331 5 C px
72 4.773255 3 C s 128 -4.528426 5 C py
Vector 163 Occ=0.000000D+00 E= 1.092603D+00
MO Center= -7.3D-01, 2.9D-01, -2.0D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.880072 3 C s 39 -8.453156 2 C s
97 -8.278795 4 C s 130 -6.814711 5 C s
126 6.573770 5 C s 101 5.880984 4 C s
132 -4.757789 5 C py 185 -4.244962 7 C px
157 -3.845680 6 C py 186 3.743460 7 C py
Vector 164 Occ=0.000000D+00 E= 1.096555D+00
MO Center= 9.4D-01, -7.4D-01, -2.0D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.585499 10 O s 72 -7.196520 3 C s
217 -5.820705 8 N s 132 4.835393 5 C py
130 4.395565 5 C s 246 -4.268203 9 O s
219 3.958826 8 N py 220 -3.839027 8 N pz
39 3.678089 2 C s 161 -3.513584 6 C py
Vector 165 Occ=0.000000D+00 E= 1.109020D+00
MO Center= -4.9D-01, 3.5D-01, 2.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 19.532822 7 C s 72 11.355282 3 C s
217 -10.383580 8 N s 126 9.736637 5 C s
101 9.333596 4 C s 155 -9.147310 6 C s
186 8.865152 7 C py 97 -8.753543 4 C s
39 -8.630146 2 C s 157 -8.479405 6 C py
Vector 166 Occ=0.000000D+00 E= 1.115322D+00
MO Center= 6.3D-02, 3.8D-01, 8.0D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.097488 5 C s 101 -8.540503 4 C s
43 8.227098 2 C s 73 4.788540 3 C px
39 -4.367967 2 C s 155 -4.243992 6 C s
45 4.127195 2 C py 157 -3.780235 6 C py
128 -3.429834 5 C py 68 3.368236 3 C s
Vector 167 Occ=0.000000D+00 E= 1.127590D+00
MO Center= -9.6D-02, -3.1D-02, -5.5D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 19.585774 7 C s 68 13.759624 3 C s
155 -11.480431 6 C s 39 -10.788108 2 C s
97 -8.240712 4 C s 156 7.433745 6 C px
127 -6.582870 5 C px 217 -6.062444 8 N s
101 -6.022375 4 C s 43 5.971823 2 C s
Vector 168 Occ=0.000000D+00 E= 1.132545D+00
MO Center= 3.8D-01, 4.4D-01, -1.5D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -12.713102 4 C s 43 12.031069 2 C s
97 -11.258225 4 C s 68 10.070691 3 C s
217 -8.320081 8 N s 73 6.887930 3 C px
45 5.681047 2 C py 99 5.556077 4 C py
128 5.265039 5 C py 102 5.014349 4 C px
Vector 169 Occ=0.000000D+00 E= 1.150333D+00
MO Center= -2.9D-01, 3.4D-02, -1.1D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.162637 4 C s 184 -10.524243 7 C s
155 6.945424 6 C s 39 -6.367616 2 C s
101 -5.878293 4 C s 43 5.699238 2 C s
185 -5.517191 7 C px 69 -5.055012 3 C px
68 -4.295279 3 C s 10 4.078231 1 O s
Vector 170 Occ=0.000000D+00 E= 1.156216D+00
MO Center= 2.4D-01, -2.2D-01, 4.4D-03, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 14.944024 7 C s 126 13.623616 5 C s
97 -12.690012 4 C s 39 -12.549052 2 C s
155 -11.707920 6 C s 217 11.610166 8 N s
72 9.975214 3 C s 246 -9.584805 9 O s
40 -8.273128 2 C px 130 -8.014188 5 C s
Vector 171 Occ=0.000000D+00 E= 1.163683D+00
MO Center= -5.1D-01, 2.3D-01, 2.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.988401 3 C s 184 12.287453 7 C s
97 -11.293476 4 C s 155 -7.702453 6 C s
101 7.021957 4 C s 40 -6.783003 2 C px
43 -5.673510 2 C s 70 -5.310989 3 C py
156 4.450571 6 C px 186 4.162032 7 C py
Vector 172 Occ=0.000000D+00 E= 1.181937D+00
MO Center= -6.3D-01, 5.6D-01, 4.4D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 10.642381 2 C px 10 8.750561 1 O s
68 -8.294132 3 C s 72 -8.300348 3 C s
126 -7.641500 5 C s 101 -7.392049 4 C s
70 6.117394 3 C py 97 6.075380 4 C s
300 5.557720 11 O s 130 5.295750 5 C s
Vector 173 Occ=0.000000D+00 E= 1.190210D+00
MO Center= -2.1D-01, 1.3D+00, 1.5D-04, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 20.197781 3 C s 155 -12.411618 6 C s
97 -10.114439 4 C s 184 9.102262 7 C s
39 -6.903094 2 C s 98 6.780823 4 C px
157 -5.540871 6 C py 70 -5.179532 3 C py
69 5.144407 3 C px 40 -5.006690 2 C px
Vector 174 Occ=0.000000D+00 E= 1.206380D+00
MO Center= 4.4D-01, -4.9D-01, -1.8D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -9.406097 10 O s 126 9.072108 5 C s
97 -7.898323 4 C s 217 7.832612 8 N s
68 7.365951 3 C s 39 -6.566616 2 C s
127 -5.453076 5 C px 155 -5.109746 6 C s
99 4.826247 4 C py 219 -4.592804 8 N py
Vector 175 Occ=0.000000D+00 E= 1.209472D+00
MO Center= -1.9D-01, -2.2D-01, 8.6D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.489045 5 C s 275 11.771466 10 O s
72 -10.990015 3 C s 130 7.187282 5 C s
217 -7.143303 8 N s 132 6.589674 5 C py
246 -6.475578 9 O s 68 6.367722 3 C s
159 5.512108 6 C s 101 -5.471997 4 C s
Vector 176 Occ=0.000000D+00 E= 1.221752D+00
MO Center= 6.2D-01, 1.3D-01, -1.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.720972 2 C s 217 -10.000989 8 N s
101 7.928175 4 C s 43 -6.359543 2 C s
184 -5.704558 7 C s 213 5.399429 8 N s
275 4.819149 10 O s 242 -4.654389 9 O s
271 -4.477590 10 O s 73 -4.301386 3 C px
Vector 177 Occ=0.000000D+00 E= 1.233314D+00
MO Center= 6.4D-01, -8.0D-01, -2.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 17.030305 9 O s 217 -14.815350 8 N s
126 14.651984 5 C s 39 -11.141546 2 C s
218 -9.179291 8 N px 184 8.121834 7 C s
242 -7.185172 9 O s 155 -6.744835 6 C s
157 -6.571780 6 C py 160 6.526407 6 C px
Vector 178 Occ=0.000000D+00 E= 1.238871D+00
MO Center= -1.7D-01, -5.5D-02, 1.8D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 15.210783 7 C s 39 -11.274361 2 C s
155 -8.893348 6 C s 40 -8.318956 2 C px
68 7.104986 3 C s 10 -6.251955 1 O s
126 5.618307 5 C s 72 -5.116220 3 C s
102 -5.139367 4 C px 217 -5.048666 8 N s
Vector 179 Occ=0.000000D+00 E= 1.262739D+00
MO Center= 3.4D-01, -6.7D-01, -1.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 12.153544 10 O s 72 -10.389664 3 C s
271 -8.675535 10 O s 39 8.370709 2 C s
246 -7.820748 9 O s 132 7.582789 5 C py
242 7.326664 9 O s 126 -6.729872 5 C s
217 -6.227916 8 N s 130 6.122229 5 C s
Vector 180 Occ=0.000000D+00 E= 1.271374D+00
MO Center= -3.2D-01, 9.8D-01, 7.7D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 20.319864 3 C s 155 -18.180895 6 C s
43 -14.565961 2 C s 97 -13.863558 4 C s
98 13.138627 4 C px 101 12.575436 4 C s
69 11.663356 3 C px 184 11.586712 7 C s
72 -11.056625 3 C s 39 -10.837749 2 C s
Vector 181 Occ=0.000000D+00 E= 1.278636D+00
MO Center= 5.0D-01, -4.2D-01, 4.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 21.432911 2 C s 97 15.760583 4 C s
68 -14.320436 3 C s 184 -14.011174 7 C s
127 10.983876 5 C px 126 -9.497831 5 C s
99 -8.716597 4 C py 275 -8.628635 10 O s
155 8.542717 6 C s 186 -8.087178 7 C py
Vector 182 Occ=0.000000D+00 E= 1.291538D+00
MO Center= -2.6D-01, 1.1D-01, 2.7D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.513132 4 C s 155 -8.073048 6 C s
69 -7.785264 3 C px 41 -5.894483 2 C py
217 5.734406 8 N s 101 -5.219944 4 C s
43 5.153317 2 C s 102 4.630108 4 C px
213 -4.588402 8 N s 74 4.513161 3 C py
Vector 183 Occ=0.000000D+00 E= 1.300007D+00
MO Center= -6.8D-01, 2.8D-01, 7.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 15.175900 6 C s 184 9.414272 7 C s
72 -9.237385 3 C s 68 -9.104364 3 C s
217 -8.975421 8 N s 41 7.849028 2 C py
126 -7.798014 5 C s 97 6.852078 4 C s
127 6.211197 5 C px 130 6.015095 5 C s
Vector 184 Occ=0.000000D+00 E= 1.318257D+00
MO Center= -5.5D-01, 3.1D-01, 9.5D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.656168 3 C s 39 -13.201691 2 C s
97 -12.009929 4 C s 126 9.668676 5 C s
70 -5.303246 3 C py 99 5.202814 4 C py
40 -5.155142 2 C px 127 -4.991132 5 C px
10 -4.537845 1 O s 98 4.225345 4 C px
Vector 185 Occ=0.000000D+00 E= 1.330048D+00
MO Center= -6.6D-02, 3.8D-01, 6.2D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.854091 6 C s 184 -12.902852 7 C s
68 11.251323 3 C s 97 -11.015671 4 C s
156 -6.378266 6 C px 185 -4.790566 7 C px
217 -4.638264 8 N s 98 4.137322 4 C px
126 4.102347 5 C s 151 -3.756493 6 C s
Vector 186 Occ=0.000000D+00 E= 1.347857D+00
MO Center= -5.3D-01, 9.0D-01, 9.1D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.961134 6 C s 184 -5.540299 7 C s
126 -5.473223 5 C s 39 4.902017 2 C s
186 -4.361897 7 C py 97 -3.855678 4 C s
40 3.439801 2 C px 72 -3.427408 3 C s
10 3.301575 1 O s 128 3.192994 5 C py
Vector 187 Occ=0.000000D+00 E= 1.354491D+00
MO Center= 1.6D-01, 1.2D+00, -5.4D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 22.228123 7 C s 155 -14.638259 6 C s
127 -9.627611 5 C px 97 -9.113526 4 C s
39 -8.949806 2 C s 156 8.927848 6 C px
157 -7.555141 6 C py 40 -6.600210 2 C px
300 6.524685 11 O s 185 6.456718 7 C px
Vector 188 Occ=0.000000D+00 E= 1.367697D+00
MO Center= -4.4D-01, 1.4D+00, 7.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.990956 5 C s 68 -9.341773 3 C s
155 -8.128257 6 C s 98 -6.535881 4 C px
69 -6.187115 3 C px 41 -5.598627 2 C py
99 5.363062 4 C py 74 -4.849068 3 C py
128 4.281990 5 C py 70 -3.745443 3 C py
Vector 189 Occ=0.000000D+00 E= 1.380295D+00
MO Center= -9.5D-01, 8.9D-01, 1.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 14.151062 6 C px 128 12.619704 5 C py
185 9.412684 7 C px 39 -8.846377 2 C s
184 8.344730 7 C s 126 -6.609009 5 C s
98 -6.180487 4 C px 41 -6.102302 2 C py
70 -5.971223 3 C py 157 5.749759 6 C py
Vector 190 Occ=0.000000D+00 E= 1.400363D+00
MO Center= -4.9D-02, 3.4D-01, 1.5D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 24.245006 5 C s 97 -13.251891 4 C s
39 12.812143 2 C s 155 -12.173685 6 C s
127 -10.094402 5 C px 300 7.377016 11 O s
101 7.140178 4 C s 72 6.957468 3 C s
157 -6.104147 6 C py 99 5.754894 4 C py
Vector 191 Occ=0.000000D+00 E= 1.403777D+00
MO Center= 3.7D-01, 7.7D-01, -1.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.480472 4 C s 127 8.800775 5 C px
72 -8.608753 3 C s 155 7.703620 6 C s
126 -7.388022 5 C s 300 -7.011057 11 O s
130 6.852453 5 C s 43 -5.438165 2 C s
102 -5.311180 4 C px 157 5.107082 6 C py
Vector 192 Occ=0.000000D+00 E= 1.410858D+00
MO Center= -2.1D-01, 5.8D-01, 2.9D-04, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.043638 2 C s 184 -9.169854 7 C s
43 -8.698513 2 C s 72 -8.649705 3 C s
130 8.392284 5 C s 102 -8.287597 4 C px
73 -7.108150 3 C px 155 7.085978 6 C s
101 6.910272 4 C s 132 5.610958 5 C py
Vector 193 Occ=0.000000D+00 E= 1.421294D+00
MO Center= -1.2D+00, 4.7D-01, 1.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.384516 3 C s 41 -12.088345 2 C py
185 10.522973 7 C px 157 8.465157 6 C py
128 8.052285 5 C py 156 7.478575 6 C px
97 -7.303485 4 C s 70 -7.211355 3 C py
10 -6.418443 1 O s 40 -5.595858 2 C px
Vector 194 Occ=0.000000D+00 E= 1.446322D+00
MO Center= -2.5D-01, 6.6D-01, 8.1D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 24.066591 2 C s 184 -21.756933 7 C s
155 21.216113 6 C s 97 21.003872 4 C s
68 -20.308330 3 C s 126 -19.922449 5 C s
72 11.582189 3 C s 43 10.190587 2 C s
102 8.882788 4 C px 130 -8.474019 5 C s
Vector 195 Occ=0.000000D+00 E= 1.460555D+00
MO Center= 1.4D-01, -3.3D-01, 2.5D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 21.288316 6 C s 39 17.043051 2 C s
184 -15.173556 7 C s 126 -12.676155 5 C s
68 -12.531452 3 C s 97 12.325305 4 C s
186 -6.359658 7 C py 40 5.945980 2 C px
127 5.706095 5 C px 98 -4.837876 4 C px
Vector 196 Occ=0.000000D+00 E= 1.467479D+00
MO Center= -2.9D-01, 4.9D-01, 6.4D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 28.886837 7 C s 155 -22.185836 6 C s
126 19.899926 5 C s 68 17.175467 3 C s
97 -16.889416 4 C s 43 15.852438 2 C s
101 -14.996237 4 C s 39 -14.558501 2 C s
102 11.675143 4 C px 156 11.630235 6 C px
Vector 197 Occ=0.000000D+00 E= 1.485402D+00
MO Center= 4.6D-01, 1.3D+00, -9.7D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 24.678936 4 C s 68 -18.831163 3 C s
39 16.354607 2 C s 126 -15.671519 5 C s
155 14.597251 6 C s 184 -13.891238 7 C s
156 -6.998528 6 C px 127 6.321471 5 C px
185 -5.352957 7 C px 40 4.954923 2 C px
Vector 198 Occ=0.000000D+00 E= 1.515324D+00
MO Center= -1.3D-01, 5.0D-01, 4.5D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.560623 5 C s 157 -7.306172 6 C py
213 -5.353055 8 N s 73 -5.156188 3 C px
130 4.617829 5 C s 72 -4.303641 3 C s
127 -4.211971 5 C px 41 3.615732 2 C py
70 3.481535 3 C py 43 -3.385508 2 C s
Vector 199 Occ=0.000000D+00 E= 1.541582D+00
MO Center= 1.7D-01, -7.6D-01, -2.5D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.000318 3 C s 97 -6.927626 4 C s
43 -6.160222 2 C s 185 5.145906 7 C px
41 -4.815125 2 C py 102 -4.525644 4 C px
73 -4.311846 3 C px 101 3.974256 4 C s
190 3.866479 7 C py 45 -3.778791 2 C py
Vector 200 Occ=0.000000D+00 E= 1.563347D+00
MO Center= 1.0D-01, -6.9D-01, -1.8D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -12.795605 8 N s 126 12.553547 5 C s
155 -11.695766 6 C s 157 -10.542376 6 C py
97 -9.622048 4 C s 127 -8.935737 5 C px
184 7.978523 7 C s 156 6.746674 6 C px
68 5.810908 3 C s 101 5.264688 4 C s
Vector 201 Occ=0.000000D+00 E= 1.610785D+00
MO Center= -3.3D-01, -1.3D-01, 7.3D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -5.345093 4 C s 184 5.360287 7 C s
43 5.188410 2 C s 73 4.010812 3 C px
97 -3.914513 4 C s 213 -3.329251 8 N s
156 3.083956 6 C px 45 2.677915 2 C py
351 -2.565750 15 H s 190 -2.434029 7 C py
Vector 202 Occ=0.000000D+00 E= 1.640146D+00
MO Center= 2.4D-01, -2.2D-01, 7.9D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.525874 3 C s 102 3.776027 4 C px
132 -3.486969 5 C py 130 -3.273112 5 C s
43 3.246971 2 C s 97 3.087847 4 C s
73 2.910564 3 C px 184 2.897284 7 C s
39 -2.752670 2 C s 155 -2.510771 6 C s
Vector 203 Occ=0.000000D+00 E= 1.653949D+00
MO Center= -3.1D-02, -4.7D-01, -2.5D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.837263 4 C s 184 -5.905760 7 C s
126 -5.777063 5 C s 157 5.408529 6 C py
68 -5.292784 3 C s 39 3.960118 2 C s
69 -3.883364 3 C px 127 3.844619 5 C px
98 -3.626485 4 C px 213 3.566128 8 N s
Vector 204 Occ=0.000000D+00 E= 1.704206D+00
MO Center= 1.1D+00, -3.4D-01, -2.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 5.371234 8 N py 213 5.321583 8 N s
157 5.120858 6 C py 155 -4.864755 6 C s
68 4.551007 3 C s 97 -3.496944 4 C s
214 -3.301943 8 N px 39 -3.216010 2 C s
40 -2.464576 2 C px 172 -2.055178 6 C dyy
Vector 205 Occ=0.000000D+00 E= 1.737533D+00
MO Center= 6.0D-01, -1.2D+00, -1.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.261027 7 C s 156 5.995598 6 C px
155 -4.414755 6 C s 214 -4.336820 8 N px
39 -3.887362 2 C s 242 3.444771 9 O s
271 -3.345856 10 O s 185 2.863682 7 C px
216 2.747391 8 N pz 40 -2.300538 2 C px
Vector 206 Occ=0.000000D+00 E= 1.752444D+00
MO Center= -7.2D-01, 1.9D-01, 3.8D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 6.499040 6 C py 213 5.013138 8 N s
215 4.760220 8 N py 184 -4.680242 7 C s
126 -3.882307 5 C s 156 -3.896432 6 C px
72 3.807757 3 C s 127 3.233168 5 C px
132 -2.523603 5 C py 101 2.480642 4 C s
Vector 207 Occ=0.000000D+00 E= 1.756768D+00
MO Center= -2.3D-01, -3.5D-02, 1.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.824640 5 C s 97 -3.848303 4 C s
157 -3.221997 6 C py 127 -2.883130 5 C px
214 2.648027 8 N px 155 -2.608044 6 C s
72 -2.329560 3 C s 242 -2.182626 9 O s
213 -2.034716 8 N s 271 1.806262 10 O s
Vector 208 Occ=0.000000D+00 E= 1.798803D+00
MO Center= 7.5D-01, -9.8D-01, -1.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 15.883200 8 N s 217 -9.102425 8 N s
157 4.653061 6 C py 209 -3.434375 8 N s
126 -3.187844 5 C s 215 2.967484 8 N py
102 2.820617 4 C px 232 -2.747204 8 N dzz
43 2.719372 2 C s 72 2.720092 3 C s
Vector 209 Occ=0.000000D+00 E= 1.864109D+00
MO Center= -1.3D-01, 1.5D+00, 2.4D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.986378 3 C s 98 5.464395 4 C px
97 -5.096053 4 C s 112 4.790609 4 C dxy
69 4.745942 3 C px 83 4.670598 3 C dxy
43 -3.318923 2 C s 101 3.286672 4 C s
156 -3.051802 6 C px 128 -2.875446 5 C py
Vector 210 Occ=0.000000D+00 E= 1.873147D+00
MO Center= 2.9D-03, 4.4D-01, 4.0D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.260253 8 N s 144 1.768475 5 C dyz
171 1.560650 6 C dxz 43 1.541616 2 C s
57 -1.545929 2 C dyz 217 -1.498481 8 N s
209 -1.484332 8 N s 185 1.474828 7 C px
156 1.459309 6 C px 84 -1.312560 3 C dxz
Vector 211 Occ=0.000000D+00 E= 1.883661D+00
MO Center= -5.6D-02, 1.9D-01, 8.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.688511 3 C s 184 4.701429 7 C s
155 -3.640857 6 C s 56 -3.086800 2 C dyy
130 -2.712778 5 C s 101 2.667247 4 C s
132 -2.638738 5 C py 68 2.589365 3 C s
156 2.579273 6 C px 40 -2.330675 2 C px
Vector 212 Occ=0.000000D+00 E= 1.908938D+00
MO Center= -2.3D-01, 3.1D-01, -8.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.880859 4 C s 68 -4.760983 3 C s
127 4.497598 5 C px 126 -4.342889 5 C s
155 3.959896 6 C s 157 3.863444 6 C py
39 3.483029 2 C s 213 -3.298701 8 N s
143 -3.139625 5 C dyy 184 -2.979707 7 C s
Vector 213 Occ=0.000000D+00 E= 1.917757D+00
MO Center= -1.1D+00, 4.0D-01, 1.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.521519 4 C s 68 -7.500606 3 C s
184 -6.834749 7 C s 127 6.235628 5 C px
155 6.175974 6 C s 126 -5.656884 5 C s
39 5.626907 2 C s 40 4.752229 2 C px
56 4.653140 2 C dyy 198 -4.470555 7 C dxx
Vector 214 Occ=0.000000D+00 E= 1.941253D+00
MO Center= -3.1D-01, 9.0D-03, 9.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.144593 6 C s 128 1.942859 5 C py
68 -1.831476 3 C s 69 -1.833403 3 C px
98 -1.781694 4 C px 198 1.731548 7 C dxx
199 1.718829 7 C dxy 56 -1.556953 2 C dyy
97 1.534097 4 C s 126 -1.516250 5 C s
Vector 215 Occ=0.000000D+00 E= 1.970840D+00
MO Center= -3.7D-02, -5.4D-01, -6.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.968038 7 C s 97 -7.233312 4 C s
155 -6.892397 6 C s 68 6.857845 3 C s
156 6.181429 6 C px 40 -5.847518 2 C px
39 -4.660319 2 C s 185 4.606540 7 C px
127 -3.681753 5 C px 201 3.321548 7 C dyy
Vector 216 Occ=0.000000D+00 E= 2.030990D+00
MO Center= -7.2D-01, 4.5D-01, 9.9D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.038504 7 C s 39 6.428106 2 C s
213 6.096339 8 N s 101 -5.318549 4 C s
156 -5.231882 6 C px 43 5.156762 2 C s
127 4.685768 5 C px 155 4.649714 6 C s
53 -4.486791 2 C dxx 97 3.897048 4 C s
Vector 217 Occ=0.000000D+00 E= 2.066939D+00
MO Center= 8.6D-01, -1.1D+00, -1.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.732158 4 C s 72 2.716511 3 C s
157 -2.661829 6 C py 213 -2.423002 8 N s
126 2.390124 5 C s 128 -2.194036 5 C py
156 -2.183112 6 C px 43 -2.066163 2 C s
184 -1.780566 7 C s 155 -1.764091 6 C s
Vector 218 Occ=0.000000D+00 E= 2.120569D+00
MO Center= -1.3D-01, 4.0D-01, 4.4D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.530971 3 C s 213 6.178961 8 N s
102 5.520357 4 C px 199 5.242773 7 C dxy
170 4.918844 6 C dxy 331 4.761778 13 H s
85 -4.694010 3 C dyy 130 -4.692652 5 C s
351 -4.623788 15 H s 64 -4.552436 3 C s
Vector 219 Occ=0.000000D+00 E= 2.166532D+00
MO Center= 2.4D-01, -4.1D-01, -3.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 6.631693 4 C dxy 341 -6.581295 14 H s
331 6.228865 13 H s 83 6.193302 3 C dxy
10 -5.366671 1 O s 114 5.052602 4 C dyy
140 -5.067449 5 C dxx 85 -4.738074 3 C dyy
351 4.621300 15 H s 199 -4.520842 7 C dxy
Vector 220 Occ=0.000000D+00 E= 2.192073D+00
MO Center= 8.7D-01, -1.4D+00, -1.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.722820 8 N s 232 -3.160306 8 N dzz
72 -3.012363 3 C s 130 2.886210 5 C s
43 -2.821951 2 C s 230 -2.643634 8 N dyy
73 -2.620825 3 C px 209 -2.556434 8 N s
101 2.448270 4 C s 351 2.426729 15 H s
Vector 221 Occ=0.000000D+00 E= 2.252451D+00
MO Center= -1.6D+00, 2.9D-01, 2.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.051575 3 C s 321 -5.966318 12 H s
43 5.515822 2 C s 10 5.434723 1 O s
130 -5.333481 5 C s 73 5.282260 3 C px
39 -4.684709 2 C s 102 4.507006 4 C px
101 -4.390589 4 C s 12 4.167401 1 O py
Vector 222 Occ=0.000000D+00 E= 2.271276D+00
MO Center= 1.3D+00, 4.1D-01, -1.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 10.981617 11 O s 72 -7.907687 3 C s
361 -7.163029 16 H s 68 5.879527 3 C s
130 5.270694 5 C s 302 5.258711 11 O py
132 4.983626 5 C py 213 -4.805236 8 N s
39 -4.729607 2 C s 155 -4.527579 6 C s
Vector 223 Occ=0.000000D+00 E= 2.299675D+00
MO Center= 3.8D-01, -1.2D-01, -7.3D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 -4.376360 11 O s 127 4.343910 5 C px
170 3.889757 6 C dxy 155 3.662332 6 C s
72 2.986366 3 C s 199 2.858981 7 C dxy
101 2.743291 4 C s 301 2.488031 11 O px
97 2.378589 4 C s 68 -2.036872 3 C s
Vector 224 Occ=0.000000D+00 E= 2.349632D+00
MO Center= -5.0D-01, 5.9D-01, 7.2D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.540133 1 O s 300 -8.730185 11 O s
97 5.437510 4 C s 140 5.074286 5 C dxx
53 -5.035083 2 C dxx 184 -5.051717 7 C s
127 5.015981 5 C px 155 4.970268 6 C s
40 4.702810 2 C px 68 -4.663640 3 C s
Vector 225 Occ=0.000000D+00 E= 2.396976D+00
MO Center= -6.2D-01, 5.7D-01, 1.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.909823 1 O s 101 -7.933008 4 C s
126 7.253033 5 C s 43 6.595419 2 C s
213 -5.286762 8 N s 157 -5.055608 6 C py
53 -4.762382 2 C dxx 127 -4.481525 5 C px
72 -4.325186 3 C s 140 -4.127686 5 C dxx
Vector 226 Occ=0.000000D+00 E= 2.430100D+00
MO Center= 1.4D+00, -1.7D+00, -4.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.604718 9 O s 217 6.000189 8 N s
213 -5.250844 8 N s 271 4.032297 10 O s
155 -3.970057 6 C s 243 -3.365332 9 O px
214 -2.840551 8 N px 215 2.468083 8 N py
245 2.344869 9 O pz 10 -2.260665 1 O s
Vector 227 Occ=0.000000D+00 E= 2.435562D+00
MO Center= -3.6D-01, -4.1D-01, 1.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.400495 3 C s 83 5.386560 3 C dxy
112 5.406619 4 C dxy 331 5.086543 13 H s
271 4.938824 10 O s 341 -4.503699 14 H s
97 -4.159223 4 C s 85 -3.862257 3 C dyy
242 -3.831619 9 O s 10 -3.799452 1 O s
Vector 228 Occ=0.000000D+00 E= 2.457898D+00
MO Center= -1.3D-02, 9.7D-02, 7.8D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.349606 3 C s 39 -8.362122 2 C s
130 -6.849043 5 C s 83 6.754970 3 C dxy
112 6.460633 4 C dxy 68 6.379638 3 C s
97 -6.007231 4 C s 199 -5.865983 7 C dxy
126 5.751921 5 C s 331 5.391903 13 H s
Vector 229 Occ=0.000000D+00 E= 2.467805D+00
MO Center= 5.9D-01, 6.7D-01, -4.1D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.105562 11 O s 97 -6.339244 4 C s
68 5.122781 3 C s 127 -4.303407 5 C px
341 -4.218442 14 H s 141 3.974898 5 C dxy
331 3.935290 13 H s 112 3.867509 4 C dxy
114 3.810925 4 C dyy 101 3.691798 4 C s
Vector 230 Occ=0.000000D+00 E= 2.502712D+00
MO Center= 5.0D-01, -7.7D-01, -4.4D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.247108 4 C s 72 6.567852 3 C s
43 -6.437890 2 C s 130 -4.314301 5 C s
271 4.220971 10 O s 45 -3.939282 2 C py
242 -3.585770 9 O s 132 -3.520459 5 C py
199 -3.330957 7 C dxy 159 -3.296315 6 C s
Vector 231 Occ=0.000000D+00 E= 2.525293D+00
MO Center= -4.9D-01, 7.8D-01, 9.2D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.021521 3 C s 101 3.331420 4 C s
130 -2.737854 5 C s 199 -2.480733 7 C dxy
43 -2.345693 2 C s 132 -2.145049 5 C py
170 -2.070687 6 C dxy 351 2.036421 15 H s
45 -1.784418 2 C py 39 -1.760151 2 C s
Vector 232 Occ=0.000000D+00 E= 2.597046D+00
MO Center= 1.1D+00, -1.7D+00, -2.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.211181 8 N s 300 -3.854550 11 O s
155 3.418627 6 C s 157 3.338617 6 C py
126 -3.038815 5 C s 127 2.937115 5 C px
169 -2.771718 6 C dxx 228 2.669214 8 N dxy
184 -2.605527 7 C s 275 -2.525966 10 O s
Vector 233 Occ=0.000000D+00 E= 2.658338D+00
MO Center= -2.3D+00, 9.5D-01, 3.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -3.650887 3 C s 68 3.443634 3 C s
130 3.102039 5 C s 39 3.036087 2 C s
14 -2.959145 1 O s 199 -2.327943 7 C dxy
101 -2.115099 4 C s 351 2.083370 15 H s
44 -2.058306 2 C px 11 -1.982513 1 O px
Vector 234 Occ=0.000000D+00 E= 2.683996D+00
MO Center= 1.2D+00, 9.1D-01, -1.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.598429 5 C s 185 -2.884998 7 C px
156 -2.760440 6 C px 128 -2.733117 5 C py
157 -2.556608 6 C py 97 2.318723 4 C s
304 -2.262257 11 O s 141 2.169818 5 C dxy
131 2.120317 5 C px 184 -2.099293 7 C s
Vector 235 Occ=0.000000D+00 E= 2.710570D+00
MO Center= -7.9D-01, 1.5D+00, 1.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.456485 3 C s 97 -1.189566 4 C s
184 1.184645 7 C s 67 1.109695 3 C pz
155 -0.990650 6 C s 39 -0.862139 2 C s
63 -0.818030 3 C pz 351 0.796567 15 H s
96 0.771788 4 C pz 199 -0.756691 7 C dxy
Vector 236 Occ=0.000000D+00 E= 2.739258D+00
MO Center= -6.6D-01, 1.2D+00, 1.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.565689 5 C s 213 -1.392332 8 N s
157 -1.167078 6 C py 96 1.082872 4 C pz
39 -0.922677 2 C s 185 -0.910318 7 C px
38 -0.841257 2 C pz 67 -0.826221 3 C pz
92 -0.773475 4 C pz 128 -0.728276 5 C py
Vector 237 Occ=0.000000D+00 E= 2.783076D+00
MO Center= 1.1D-01, 3.4D-01, -9.5D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.086593 8 N s 213 1.773037 8 N s
72 1.706815 3 C s 246 -1.627443 9 O s
125 1.376857 5 C pz 130 -1.173724 5 C s
300 -1.159127 11 O s 183 -1.048376 7 C pz
160 -1.027013 6 C px 121 -0.951085 5 C pz
Vector 238 Occ=0.000000D+00 E= 2.808374D+00
MO Center= -4.1D-01, 6.9D-01, 7.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.755091 3 C s 101 3.280034 4 C s
130 -2.818658 5 C s 331 2.562321 13 H s
132 -2.470480 5 C py 341 2.336248 14 H s
300 -1.920771 11 O s 40 -1.887981 2 C px
68 1.726960 3 C s 102 1.649413 4 C px
Vector 239 Occ=0.000000D+00 E= 2.839461D+00
MO Center= -2.5D-01, 1.4D+00, 5.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.165404 5 C s 184 -3.440647 7 C s
341 -3.445218 14 H s 40 3.330290 2 C px
331 -3.171594 13 H s 127 -3.144147 5 C px
39 2.936686 2 C s 155 -2.836534 6 C s
128 -2.558757 5 C py 68 -2.297682 3 C s
Vector 240 Occ=0.000000D+00 E= 2.915897D+00
MO Center= -4.5D-01, 9.5D-01, 6.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.538015 4 C s 72 2.435082 3 C s
184 2.258390 7 C s 126 -1.840254 5 C s
43 -1.751128 2 C s 39 -1.454830 2 C s
156 1.451821 6 C px 132 -1.355555 5 C py
130 -1.310385 5 C s 218 -1.216487 8 N px
Vector 241 Occ=0.000000D+00 E= 2.935103D+00
MO Center= -7.8D-01, 1.4D-01, 1.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.091208 7 C s 186 5.501445 7 C py
155 -5.105494 6 C s 97 4.522491 4 C s
157 -4.540279 6 C py 351 4.486968 15 H s
68 -3.650272 3 C s 213 -3.424218 8 N s
331 -2.918419 13 H s 275 -2.885459 10 O s
Vector 242 Occ=0.000000D+00 E= 3.001482D+00
MO Center= -4.6D-01, 7.3D-01, 7.9D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.595794 8 N s 246 -2.167581 9 O s
213 2.114085 8 N s 275 -1.705949 10 O s
72 1.607127 3 C s 130 -1.393607 5 C s
155 -1.313121 6 C s 39 1.110150 2 C s
159 -1.082083 6 C s 184 -0.911312 7 C s
Vector 243 Occ=0.000000D+00 E= 3.013411D+00
MO Center= -3.9D-01, 8.3D-01, 6.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.124353 8 N s 125 0.846520 5 C pz
86 -0.758392 3 C dyz 96 -0.751625 4 C pz
101 -0.740348 4 C s 275 -0.711665 10 O s
67 0.664164 3 C pz 183 0.645662 7 C pz
213 0.643336 8 N s 46 -0.635586 2 C pz
Vector 244 Occ=0.000000D+00 E= 3.038245D+00
MO Center= -2.9D-01, 8.0D-01, 4.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.670911 5 C s 217 -1.552221 8 N s
72 1.523015 3 C s 213 -1.474477 8 N s
157 -1.205358 6 C py 101 1.136002 4 C s
246 1.028700 9 O s 127 -1.007916 5 C px
130 -0.984011 5 C s 132 -0.962934 5 C py
Vector 245 Occ=0.000000D+00 E= 3.088439D+00
MO Center= -1.1D+00, 7.6D-01, 1.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.897668 1 O s 300 5.971987 11 O s
126 4.563202 5 C s 157 -3.782599 6 C py
14 -3.533822 1 O s 101 -3.453759 4 C s
43 3.320487 2 C s 213 -3.166128 8 N s
127 -3.070363 5 C px 155 -2.813335 6 C s
Vector 246 Occ=0.000000D+00 E= 3.146165D+00
MO Center= 8.3D-01, -1.3D+00, -2.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.798455 8 N s 242 7.446216 9 O s
246 -7.395126 9 O s 271 5.419844 10 O s
275 -4.718872 10 O s 161 3.437934 6 C py
155 2.909971 6 C s 160 -2.694830 6 C px
157 2.399247 6 C py 351 -2.309197 15 H s
Vector 247 Occ=0.000000D+00 E= 3.165376D+00
MO Center= -3.9D-01, 1.1D+00, 8.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.103802 9 O s 300 -2.676833 11 O s
68 2.371362 3 C s 217 -2.338481 8 N s
242 -2.225539 9 O s 10 -2.004432 1 O s
155 1.839059 6 C s 275 -1.792477 10 O s
40 -1.492381 2 C px 218 -1.474899 8 N px
Vector 248 Occ=0.000000D+00 E= 3.169378D+00
MO Center= 7.1D-01, -1.1D+00, -7.2D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.411394 10 O s 246 -9.093045 9 O s
271 -7.949424 10 O s 242 7.267015 9 O s
97 6.009960 4 C s 300 -5.052088 11 O s
218 4.989901 8 N px 155 4.340202 6 C s
220 -4.198751 8 N pz 184 -3.771252 7 C s
Vector 249 Occ=0.000000D+00 E= 3.177941D+00
MO Center= 1.7D-01, 1.7D-01, 7.0D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.288516 7 C s 300 9.748892 11 O s
97 -9.354508 4 C s 68 9.180587 3 C s
155 -7.967171 6 C s 275 6.233395 10 O s
10 -5.899092 1 O s 271 -5.612225 10 O s
127 -5.489016 5 C px 126 5.200633 5 C s
Vector 250 Occ=0.000000D+00 E= 3.211888D+00
MO Center= -2.0D-01, 5.3D-01, -5.2D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.621670 9 O s 242 -5.255774 9 O s
10 4.935329 1 O s 275 -3.373762 10 O s
300 3.286365 11 O s 217 -3.058537 8 N s
218 -2.916813 8 N px 126 2.835587 5 C s
43 2.547702 2 C s 40 2.478227 2 C px
Vector 251 Occ=0.000000D+00 E= 3.216239D+00
MO Center= -5.8D-01, 6.3D-01, 9.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.361134 10 O s 246 -3.749960 9 O s
126 -2.632432 5 C s 300 -2.613543 11 O s
218 2.280629 8 N px 271 -2.279223 10 O s
242 2.144049 9 O s 220 -1.725759 8 N pz
127 1.707604 5 C px 97 1.464278 4 C s
Vector 252 Occ=0.000000D+00 E= 3.241326D+00
MO Center= -4.3D-01, 2.5D-01, 7.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.906074 3 C s 130 -5.553118 5 C s
102 4.690861 4 C px 132 -3.840352 5 C py
73 3.776082 3 C px 43 3.187234 2 C s
44 -2.623599 2 C px 103 -2.625087 4 C py
159 -2.236933 6 C s 14 -2.126394 1 O s
Vector 253 Occ=0.000000D+00 E= 3.244213D+00
MO Center= -3.9D-01, 9.9D-01, 6.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.921824 3 C s 184 2.279435 7 C s
130 -2.069809 5 C s 97 -1.873439 4 C s
102 1.765138 4 C px 43 1.729559 2 C s
155 -1.705977 6 C s 73 1.624111 3 C px
103 -1.506091 4 C py 101 -1.214999 4 C s
Vector 254 Occ=0.000000D+00 E= 3.257195D+00
MO Center= 9.3D-02, 8.8D-01, 1.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.804058 3 C s 300 4.207615 11 O s
101 3.887022 4 C s 43 -3.598730 2 C s
155 -3.468368 6 C s 97 -3.295731 4 C s
103 2.924895 4 C py 40 -2.831578 2 C px
184 2.695021 7 C s 74 -2.535127 3 C py
Vector 255 Occ=0.000000D+00 E= 3.270445D+00
MO Center= -2.0D-01, 6.6D-01, 3.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.032019 6 C s 242 1.912920 9 O s
97 -1.871350 4 C s 184 1.625825 7 C s
68 -1.247340 3 C s 128 1.113338 5 C py
72 1.088807 3 C s 213 -1.018174 8 N s
41 1.004868 2 C py 246 -0.888692 9 O s
Vector 256 Occ=0.000000D+00 E= 3.292037D+00
MO Center= -4.3D-01, 6.0D-01, 8.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.793817 4 C s 155 -4.917198 6 C s
217 4.520894 8 N s 101 -4.477089 4 C s
184 -4.457846 7 C s 68 3.182027 3 C s
43 3.162389 2 C s 275 -3.069458 10 O s
72 -2.964561 3 C s 271 2.592885 10 O s
Vector 257 Occ=0.000000D+00 E= 3.296562D+00
MO Center= -4.8D-01, 1.3D+00, 7.1D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -5.876571 7 C s 10 5.824108 1 O s
40 4.341574 2 C px 39 4.166195 2 C s
97 2.701062 4 C s 300 2.712450 11 O s
331 -2.661981 13 H s 246 -2.496756 9 O s
242 2.412645 9 O s 127 -2.359584 5 C px
Vector 258 Occ=0.000000D+00 E= 3.312319D+00
MO Center= -7.1D-01, 4.8D-01, 1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.627417 3 C s 97 -4.715463 4 C s
101 4.399335 4 C s 126 4.120021 5 C s
155 4.100471 6 C s 184 -3.747402 7 C s
99 3.721477 4 C py 132 -3.444912 5 C py
130 -3.377473 5 C s 300 2.681213 11 O s
Vector 259 Occ=0.000000D+00 E= 3.329718D+00
MO Center= -4.2D-01, 7.7D-01, 6.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.302180 3 C s 157 -2.224250 6 C py
271 2.102301 10 O s 10 1.938350 1 O s
40 1.905709 2 C px 39 1.873247 2 C s
127 -1.827950 5 C px 214 1.820246 8 N px
130 -1.785514 5 C s 126 1.739808 5 C s
Vector 260 Occ=0.000000D+00 E= 3.356071D+00
MO Center= -1.0D+00, 1.1D+00, 1.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -5.286358 7 C s 39 5.237003 2 C s
10 4.439732 1 O s 126 -4.386135 5 C s
186 -3.704830 7 C py 155 3.467160 6 C s
72 -3.184026 3 C s 351 -3.160723 15 H s
157 2.808755 6 C py 40 2.633612 2 C px
Vector 261 Occ=0.000000D+00 E= 3.381809D+00
MO Center= -1.8D-01, 7.2D-01, 4.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.744101 3 C s 101 8.015261 4 C s
130 -6.105725 5 C s 43 -5.211201 2 C s
132 -4.950990 5 C py 159 -4.365294 6 C s
45 -3.922285 2 C py 189 3.271323 7 C px
160 -3.252453 6 C px 188 -3.266878 7 C s
Vector 262 Occ=0.000000D+00 E= 3.396589D+00
MO Center= 1.3D-01, 2.7D-01, -1.1D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.216600 5 C s 39 -5.010250 2 C s
72 -4.611250 3 C s 68 4.031650 3 C s
217 -3.934631 8 N s 97 -3.909751 4 C s
130 3.495090 5 C s 132 3.342517 5 C py
186 3.314510 7 C py 157 -2.924426 6 C py
Vector 263 Occ=0.000000D+00 E= 3.428491D+00
MO Center= -6.7D-01, 6.4D-01, 8.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.628678 2 C s 127 6.112490 5 C px
155 5.869447 6 C s 68 -5.386174 3 C s
184 -5.124767 7 C s 97 4.562804 4 C s
157 4.119463 6 C py 300 -3.811312 11 O s
126 -3.428009 5 C s 156 -3.166770 6 C px
Vector 264 Occ=0.000000D+00 E= 3.451079D+00
MO Center= -1.3D-01, 1.1D+00, 4.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.543469 3 C s 97 -1.513386 4 C s
39 -1.294278 2 C s 115 0.980130 4 C dyz
126 0.941110 5 C s 84 0.842021 3 C dxz
100 -0.830526 4 C pz 144 0.834056 5 C dyz
109 -0.803798 4 C dyz 70 -0.792060 3 C py
Vector 265 Occ=0.000000D+00 E= 3.469020D+00
MO Center= -6.3D-01, 6.1D-01, 1.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -5.087750 4 C s 68 5.015287 3 C s
39 -4.546266 2 C s 126 4.440495 5 C s
155 -4.328201 6 C s 184 4.274405 7 C s
127 -2.997939 5 C px 99 2.702444 4 C py
217 -2.572360 8 N s 271 -2.548498 10 O s
Vector 266 Occ=0.000000D+00 E= 3.475754D+00
MO Center= -3.1D-01, 7.2D-01, 5.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.948735 2 C s 184 -2.652034 7 C s
101 2.154587 4 C s 72 1.908771 3 C s
10 -1.822682 1 O s 300 -1.562722 11 O s
43 -1.404112 2 C s 97 -1.381617 4 C s
126 1.347120 5 C s 170 -1.328212 6 C dxy
Vector 267 Occ=0.000000D+00 E= 3.484455D+00
MO Center= -1.9D-01, 6.3D-01, 1.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -12.317144 3 C s 39 11.200122 2 C s
97 11.034052 4 C s 126 -10.291284 5 C s
155 9.110467 6 C s 184 -7.877827 7 C s
40 5.233132 2 C px 70 5.115487 3 C py
99 -4.305730 4 C py 186 -4.286140 7 C py
Vector 268 Occ=0.000000D+00 E= 3.491824D+00
MO Center= -5.9D-01, 6.1D-01, 9.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.790918 2 C s 68 -4.295679 3 C s
184 -3.992005 7 C s 97 3.541403 4 C s
155 3.009036 6 C s 126 -2.738745 5 C s
40 2.251711 2 C px 70 2.001439 3 C py
186 -1.655301 7 C py 99 -1.418654 4 C py
Vector 269 Occ=0.000000D+00 E= 3.502347D+00
MO Center= -4.6D-01, 6.6D-01, 6.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.769547 2 C s 68 -14.210415 3 C s
126 -12.387898 5 C s 97 11.590123 4 C s
184 -11.440524 7 C s 155 11.025301 6 C s
186 -6.038060 7 C py 40 5.877611 2 C px
70 5.759274 3 C py 99 -4.765733 4 C py
Vector 270 Occ=0.000000D+00 E= 3.564839D+00
MO Center= -2.0D-01, 7.5D-01, 3.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.499328 2 C s 68 -4.745759 3 C s
184 -2.847993 7 C s 70 2.745021 3 C py
40 2.716673 2 C px 72 2.491174 3 C s
128 2.323727 5 C py 93 -2.082642 4 C s
141 -2.053922 5 C dxy 102 1.774317 4 C px
Vector 271 Occ=0.000000D+00 E= 3.599394D+00
MO Center= -3.3D-01, 6.1D-01, 6.5D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.305507 5 C s 97 -4.689117 4 C s
155 -4.039272 6 C s 68 2.302449 3 C s
157 -2.276412 6 C py 186 2.145171 7 C py
198 -1.950169 7 C dxx 127 -1.885792 5 C px
142 -1.747228 5 C dxz 99 1.691444 4 C py
Vector 272 Occ=0.000000D+00 E= 3.615136D+00
MO Center= -4.3D-01, 1.0D+00, 7.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.589834 5 C s 155 -4.434357 6 C s
184 4.116669 7 C s 97 -3.583383 4 C s
39 -3.144247 2 C s 68 2.794796 3 C s
127 -2.213602 5 C px 331 2.138796 13 H s
99 2.109295 4 C py 341 -2.038364 14 H s
Vector 273 Occ=0.000000D+00 E= 3.629487D+00
MO Center= -4.0D-01, 6.6D-01, 8.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.685017 6 C s 184 -3.881789 7 C s
126 -3.847854 5 C s 156 -3.523510 6 C px
185 -3.475283 7 C px 331 -3.220651 13 H s
114 -3.082009 4 C dyy 85 3.006613 3 C dyy
341 2.800638 14 H s 97 2.722300 4 C s
Vector 274 Occ=0.000000D+00 E= 3.640656D+00
MO Center= -3.7D-01, 1.3D+00, 6.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.456809 6 C s 184 -6.333195 7 C s
126 -6.031417 5 C s 97 5.865417 4 C s
99 -4.687300 4 C py 39 4.424917 2 C s
40 4.305171 2 C px 68 -4.262464 3 C s
127 4.105530 5 C px 70 3.948405 3 C py
Vector 275 Occ=0.000000D+00 E= 3.684418D+00
MO Center= -6.4D-01, 5.8D-01, 1.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.536079 5 C s 157 -5.332618 6 C py
127 -4.737571 5 C px 97 -3.973427 4 C s
155 -3.662292 6 C s 54 -3.042585 2 C dxy
300 3.035819 11 O s 217 -2.726203 8 N s
141 2.338740 5 C dxy 213 -2.294214 8 N s
Vector 276 Occ=0.000000D+00 E= 3.696747D+00
MO Center= -1.2D+00, 1.4D+00, 1.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.909383 6 C s 127 1.262780 5 C px
126 -1.195652 5 C s 54 0.941824 2 C dxy
326 0.926832 12 H pz 300 -0.902416 11 O s
97 0.881309 4 C s 184 -0.873186 7 C s
57 0.840339 2 C dyz 160 -0.827732 6 C px
Vector 277 Occ=0.000000D+00 E= 3.742388D+00
MO Center= 4.4D-01, 1.2D+00, -1.0D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.657311 6 C s 39 1.423999 2 C s
184 -1.399674 7 C s 144 1.349235 5 C dyz
126 -1.311427 5 C s 57 -1.252565 2 C dyz
68 -1.231709 3 C s 97 1.135488 4 C s
275 -1.016182 10 O s 171 0.977675 6 C dxz
Vector 278 Occ=0.000000D+00 E= 3.749166D+00
MO Center= 1.7D-01, -2.6D-01, -2.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.325057 3 C s 102 3.048815 4 C px
54 -2.872416 2 C dxy 132 -2.418363 5 C py
130 -2.286607 5 C s 69 -2.123918 3 C px
41 -1.929617 2 C py 43 1.837808 2 C s
111 1.833868 4 C dxx 141 -1.655750 5 C dxy
Vector 279 Occ=0.000000D+00 E= 3.825960D+00
MO Center= -2.1D-01, 4.2D-01, 2.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 17.064351 6 C s 126 -16.733269 5 C s
39 16.419426 2 C s 184 -16.042526 7 C s
97 14.044526 4 C s 68 -13.828263 3 C s
40 6.045344 2 C px 70 5.517266 3 C py
99 -5.515999 4 C py 127 5.515546 5 C px
Vector 280 Occ=0.000000D+00 E= 3.839797D+00
MO Center= -3.5D-01, 2.6D+00, 8.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -1.362621 5 C s 155 1.338389 6 C s
39 1.263305 2 C s 68 -1.101718 3 C s
184 -1.102909 7 C s 97 0.938144 4 C s
275 -0.843715 10 O s 346 0.819366 14 H pz
336 0.778368 13 H pz 349 -0.681865 14 H pz
Vector 281 Occ=0.000000D+00 E= 3.853141D+00
MO Center= 2.1D-02, 4.3D-01, 8.9D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -11.747377 6 C s 126 11.631580 5 C s
39 -10.274593 2 C s 68 9.461724 3 C s
184 9.477544 7 C s 97 -8.988581 4 C s
127 -5.932968 5 C px 157 -5.200092 6 C py
112 -4.922952 4 C dxy 72 4.736576 3 C s
Vector 282 Occ=0.000000D+00 E= 3.886480D+00
MO Center= -7.5D-01, 2.0D+00, 1.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.970977 2 C s 101 -0.937727 4 C s
336 0.798410 13 H pz 86 0.743432 3 C dyz
339 -0.746674 13 H pz 97 0.664307 4 C s
346 -0.658979 14 H pz 349 0.626609 14 H pz
80 -0.580388 3 C dyz 184 -0.574410 7 C s
Vector 283 Occ=0.000000D+00 E= 3.900278D+00
MO Center= -3.1D-01, 3.0D-01, 6.9D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.870639 5 C s 155 -2.862245 6 C s
101 -2.846705 4 C s 39 -2.763795 2 C s
83 -2.774342 3 C dxy 112 -2.521135 4 C dxy
72 -2.246174 3 C s 43 2.179584 2 C s
199 2.087127 7 C dxy 300 1.883251 11 O s
Vector 284 Occ=0.000000D+00 E= 3.908257D+00
MO Center= -4.5D-02, 6.7D-01, 5.5D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.506823 4 C s 43 -2.979316 2 C s
83 2.613303 3 C dxy 72 1.976844 3 C s
112 1.984930 4 C dxy 199 -1.877476 7 C dxy
97 -1.842039 4 C s 45 -1.680592 2 C py
126 -1.604356 5 C s 300 -1.515923 11 O s
Vector 285 Occ=0.000000D+00 E= 3.916589D+00
MO Center= -1.7D+00, 1.2D+00, 2.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.614900 3 C s 101 6.021553 4 C s
130 -5.266966 5 C s 132 -3.811030 5 C py
43 -3.707150 2 C s 159 -3.546941 6 C s
184 3.239671 7 C s 10 -2.570130 1 O s
68 -2.489799 3 C s 188 -2.476003 7 C s
Vector 286 Occ=0.000000D+00 E= 3.961521D+00
MO Center= -1.0D+00, 9.3D-01, 1.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.906477 3 C s 184 5.320387 7 C s
39 -4.979316 2 C s 97 -4.429374 4 C s
155 -4.386040 6 C s 64 -4.218177 3 C s
331 3.532463 13 H s 82 -2.860330 3 C dxx
70 -2.790164 3 C py 85 -2.742535 3 C dyy
Vector 287 Occ=0.000000D+00 E= 3.975506D+00
MO Center= -4.5D-01, 9.3D-01, 7.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.324412 7 C s 97 -4.472132 4 C s
341 -3.462225 14 H s 180 -3.317128 7 C s
351 3.042081 15 H s 155 -2.826878 6 C s
93 2.809543 4 C s 112 2.787806 4 C dxy
114 2.640428 4 C dyy 201 -2.619703 7 C dyy
Vector 288 Occ=0.000000D+00 E= 4.012251D+00
MO Center= -2.9D-01, 8.9D-01, 6.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.958129 5 C s 155 -6.778437 6 C s
72 3.357447 3 C s 83 3.348688 3 C dxy
97 -3.328966 4 C s 68 2.886696 3 C s
331 2.814884 13 H s 157 -2.571592 6 C py
53 2.250462 2 C dxx 127 -2.227482 5 C px
Vector 289 Occ=0.000000D+00 E= 4.036193D+00
MO Center= -2.4D-01, 6.6D-01, 4.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.273595 4 C s 68 -5.986665 3 C s
126 -4.898016 5 C s 43 4.691377 2 C s
351 3.987305 15 H s 341 3.854798 14 H s
101 -3.624310 4 C s 114 -3.536499 4 C dyy
331 -3.475023 13 H s 112 -3.433255 4 C dxy
Vector 290 Occ=0.000000D+00 E= 4.072307D+00
MO Center= -1.2D+00, 6.4D-01, 1.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.555647 2 C s 101 -4.533636 4 C s
73 3.365789 3 C px 155 3.170533 6 C s
39 -2.417274 2 C s 45 2.195559 2 C py
102 2.083158 4 C px 130 -1.748800 5 C s
170 -1.684627 6 C dxy 184 1.642663 7 C s
Vector 291 Occ=0.000000D+00 E= 4.118493D+00
MO Center= -3.4D-01, 1.2D+00, 6.7D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -8.712761 3 C s 39 8.307641 2 C s
184 -3.683225 7 C s 35 -3.078212 2 C s
72 2.950708 3 C s 40 2.836672 2 C px
97 2.371824 4 C s 83 2.293435 3 C dxy
56 -2.127408 2 C dyy 70 2.097267 3 C py
Vector 292 Occ=0.000000D+00 E= 4.144181D+00
MO Center= 6.2D-01, 8.6D-01, -4.8D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.452697 3 C s 130 -4.599589 5 C s
102 4.261185 4 C px 43 3.510642 2 C s
68 3.460947 3 C s 73 3.122048 3 C px
132 -2.855166 5 C py 70 -2.630364 3 C py
40 -2.408905 2 C px 41 -2.320151 2 C py
Vector 293 Occ=0.000000D+00 E= 4.148081D+00
MO Center= 3.6D-01, 1.0D+00, -2.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -7.702518 4 C s 68 7.569090 3 C s
101 -6.022158 4 C s 43 5.572822 2 C s
39 -4.989627 2 C s 184 4.454730 7 C s
64 -4.338861 3 C s 126 3.792004 5 C s
93 3.699808 4 C s 73 3.472472 3 C px
Vector 294 Occ=0.000000D+00 E= 4.190320D+00
MO Center= -2.5D-01, 5.6D-01, 5.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.716374 4 C s 43 6.118666 2 C s
101 -5.894923 4 C s 112 5.051421 4 C dxy
126 -4.629134 5 C s 155 -3.943414 6 C s
341 -3.813201 14 H s 184 3.786857 7 C s
73 3.669181 3 C px 83 3.563142 3 C dxy
Vector 295 Occ=0.000000D+00 E= 4.209508D+00
MO Center= -9.3D-01, 2.0D+00, 1.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -6.316468 6 C s 98 6.177063 4 C px
69 5.564361 3 C px 97 -5.138861 4 C s
128 -4.715426 5 C py 68 4.382190 3 C s
10 -3.348767 1 O s 126 3.009644 5 C s
101 2.859712 4 C s 93 2.650543 4 C s
Vector 296 Occ=0.000000D+00 E= 4.227188D+00
MO Center= -6.9D-01, 1.3D+00, 1.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.721280 7 C s 41 5.190596 2 C py
69 4.169523 3 C px 98 3.772822 4 C px
300 3.035406 11 O s 39 -2.889267 2 C s
127 -2.778198 5 C px 186 2.483382 7 C py
155 -2.221888 6 C s 185 -2.151408 7 C px
Vector 297 Occ=0.000000D+00 E= 4.298214D+00
MO Center= -3.4D-02, -1.7D-01, 1.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.509088 2 C dyy 127 3.427858 5 C px
97 2.893482 4 C s 156 -2.789590 6 C px
199 2.567175 7 C dxy 126 -2.229880 5 C s
35 2.116340 2 C s 39 -2.098074 2 C s
155 2.103552 6 C s 198 -2.080395 7 C dxx
Vector 298 Occ=0.000000D+00 E= 4.387740D+00
MO Center= -4.9D-01, -6.4D-01, 7.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 7.937518 6 C px 185 7.654659 7 C px
128 6.905524 5 C py 41 -6.495233 2 C py
72 5.215559 3 C s 130 -4.266549 5 C s
69 -4.032430 3 C px 155 -4.027454 6 C s
98 -3.772350 4 C px 102 3.560263 4 C px
Vector 299 Occ=0.000000D+00 E= 4.485907D+00
MO Center= -1.8D-01, 5.7D-01, 2.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 -6.719466 5 C dyy 170 6.642459 6 C dxy
56 6.516407 2 C dyy 199 5.836820 7 C dxy
126 5.745878 5 C s 93 5.660589 4 C s
64 -5.631498 3 C s 169 5.539482 6 C dxx
39 -5.296538 2 C s 111 5.306087 4 C dxx
Vector 300 Occ=0.000000D+00 E= 4.542424D+00
MO Center= -3.9D-01, 4.1D-01, 6.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.245033 7 C s 331 4.450399 13 H s
199 4.415412 7 C dxy 351 -4.346370 15 H s
39 -3.630955 2 C s 126 3.550358 5 C s
170 3.094383 6 C dxy 97 -3.054576 4 C s
85 -2.791203 3 C dyy 83 2.766296 3 C dxy
Vector 301 Occ=0.000000D+00 E= 4.623756D+00
MO Center= 4.4D-01, -3.4D-01, -6.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.283921 4 C dxy 97 3.220089 4 C s
213 2.860116 8 N s 341 -2.295388 14 H s
169 -2.161841 6 C dxx 180 2.138941 7 C s
143 2.110104 5 C dyy 184 -2.097378 7 C s
198 1.908670 7 C dxx 73 -1.655079 3 C px
Vector 302 Occ=0.000000D+00 E= 4.694352D+00
MO Center= -6.6D-02, 4.1D-01, 5.0D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.224495 4 C s 184 -3.373272 7 C s
68 -3.250455 3 C s 127 3.240321 5 C px
341 -3.172418 14 H s 112 2.800637 4 C dxy
331 2.794639 13 H s 155 2.679005 6 C s
114 2.632383 4 C dyy 40 2.606610 2 C px
Vector 303 Occ=0.000000D+00 E= 4.758513D+00
MO Center= 2.9D-01, -6.1D-01, -4.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.077075 5 C s 213 -4.036705 8 N s
184 3.928074 7 C s 157 -3.067144 6 C py
97 -2.712494 4 C s 39 -2.415817 2 C s
68 2.101497 3 C s 127 -1.989004 5 C px
186 1.982909 7 C py 199 1.767459 7 C dxy
Vector 304 Occ=0.000000D+00 E= 4.788336D+00
MO Center= 9.0D-01, -1.7D+00, -1.4D-01, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.213077 7 C s 156 3.189173 6 C px
126 -2.519684 5 C s 128 1.993918 5 C py
185 1.876107 7 C px 39 -1.852472 2 C s
225 1.594453 8 N dyz 231 -1.521876 8 N dyz
40 -1.359613 2 C px 157 1.316471 6 C py
Vector 305 Occ=0.000000D+00 E= 4.820317D+00
MO Center= 4.3D-02, 4.8D-02, -5.9D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 3.043573 7 C dxy 43 2.905111 2 C s
170 2.731768 6 C dxy 102 2.522730 4 C px
72 2.240781 3 C s 351 -1.940337 15 H s
101 -1.761912 4 C s 68 1.730775 3 C s
132 -1.716197 5 C py 112 -1.697662 4 C dxy
Vector 306 Occ=0.000000D+00 E= 4.881472D+00
MO Center= 2.8D-01, -2.8D-01, -4.3D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.288667 3 C s 126 1.105172 5 C s
130 -0.973655 5 C s 299 0.917778 11 O pz
102 0.895858 4 C px 155 -0.900203 6 C s
133 -0.843732 5 C pz 9 0.839135 1 O pz
68 0.753647 3 C s 295 -0.735933 11 O pz
Vector 307 Occ=0.000000D+00 E= 4.912345D+00
MO Center= -1.8D+00, 2.4D-01, 2.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.331280 1 O pz 275 1.289984 10 O s
72 -1.247017 3 C s 246 -1.175036 9 O s
218 1.071109 8 N px 5 -1.056689 1 O pz
46 -1.004979 2 C pz 13 -0.967106 1 O pz
132 0.869818 5 C py 102 -0.843169 4 C px
Vector 308 Occ=0.000000D+00 E= 4.924351D+00
MO Center= 5.4D-01, -2.2D+00, 3.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.341306 3 C s 217 2.279401 8 N s
132 -1.970320 5 C py 130 -1.958146 5 C s
102 1.825759 4 C px 161 1.819257 6 C py
73 1.542667 3 C px 43 1.512627 2 C s
126 1.362938 5 C s 157 -1.331657 6 C py
Vector 309 Occ=0.000000D+00 E= 4.927693D+00
MO Center= 1.7D+00, -1.4D+00, -5.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.106914 3 C s 217 2.842514 8 N s
130 -2.699250 5 C s 246 -2.582953 9 O s
160 -2.394994 6 C px 218 1.945131 8 N px
159 -1.774537 6 C s 184 1.593166 7 C s
189 1.513882 7 C px 161 1.431673 6 C py
Vector 310 Occ=0.000000D+00 E= 4.949206D+00
MO Center= 1.5D+00, -1.2D+00, -3.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.398223 3 C s 101 3.181583 4 C s
130 -2.747423 5 C s 132 -2.111576 5 C py
275 -2.089742 10 O s 159 -2.077659 6 C s
43 -2.051377 2 C s 45 -1.790073 2 C py
97 1.639430 4 C s 188 -1.641362 7 C s
Vector 311 Occ=0.000000D+00 E= 4.982228D+00
MO Center= -9.4D-01, -1.6D-01, 1.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.157338 2 C s 54 1.786550 2 C dxy
101 -1.766951 4 C s 64 -1.546418 3 C s
190 -1.439207 7 C py 73 1.415772 3 C px
182 1.403297 7 C py 102 1.371313 4 C px
85 -1.332824 3 C dyy 37 1.302599 2 C py
Vector 312 Occ=0.000000D+00 E= 5.011608D+00
MO Center= 7.0D-01, -7.5D-01, -1.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -3.335478 8 N s 170 3.302595 6 C dxy
83 -2.210911 3 C dxy 213 2.107598 8 N s
199 2.091987 7 C dxy 157 1.888086 6 C py
246 1.830011 9 O s 43 1.795624 2 C s
72 1.687890 3 C s 351 -1.643656 15 H s
Vector 313 Occ=0.000000D+00 E= 5.021032D+00
MO Center= -1.3D-01, 9.5D-01, 4.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.526757 3 C s 83 2.506747 3 C dxy
112 2.469097 4 C dxy 130 -2.042610 5 C s
184 -2.035912 7 C s 102 1.957009 4 C px
341 -1.776972 14 H s 132 -1.744710 5 C py
331 1.736840 13 H s 73 1.715991 3 C px
Vector 314 Occ=0.000000D+00 E= 5.145053D+00
MO Center= -2.4D-02, 5.8D-01, -2.0D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 3.293118 6 C dxy 141 -3.164389 5 C dxy
124 3.039761 5 C py 213 -2.923787 8 N s
184 2.588670 7 C s 199 2.505156 7 C dxy
155 -2.483289 6 C s 126 2.463665 5 C s
156 2.260133 6 C px 37 -2.203009 2 C py
Vector 315 Occ=0.000000D+00 E= 5.174683D+00
MO Center= 2.9D-01, -8.9D-01, -5.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.146909 8 N s 126 -4.573202 5 C s
184 -3.898632 7 C s 155 3.531188 6 C s
217 -3.476919 8 N s 169 -3.454436 6 C dxx
151 -3.207472 6 C s 157 3.056372 6 C py
97 2.852379 4 C s 170 -2.778278 6 C dxy
Vector 316 Occ=0.000000D+00 E= 5.348355D+00
MO Center= 1.1D+00, -1.8D+00, -2.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 -3.569717 6 C py 126 3.539448 5 C s
213 -3.239026 8 N s 228 3.208623 8 N dxy
155 -2.905176 6 C s 184 2.802351 7 C s
215 -2.742788 8 N py 156 1.982344 6 C px
151 1.813595 6 C s 127 -1.712662 5 C px
Vector 317 Occ=0.000000D+00 E= 5.385461D+00
MO Center= 8.0D-01, -1.8D+00, -8.1D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 2.714238 6 C dxy 184 -2.571820 7 C s
169 -2.259670 6 C dxx 101 -1.999374 4 C s
230 1.856135 8 N dyy 180 1.826415 7 C s
43 1.800666 2 C s 127 1.774238 5 C px
227 -1.728284 8 N dxx 199 1.566423 7 C dxy
Vector 318 Occ=0.000000D+00 E= 5.588232D+00
MO Center= -2.0D+00, 8.5D-01, 2.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.513672 7 C s 40 -2.139096 2 C px
53 -1.939384 2 C dxx 199 1.569475 7 C dxy
83 -1.559512 3 C dxy 8 1.508055 1 O py
39 -1.271059 2 C s 331 -1.259005 13 H s
68 1.167125 3 C s 101 1.103383 4 C s
Vector 319 Occ=0.000000D+00 E= 5.661631D+00
MO Center= 1.1D+00, 8.3D-01, -1.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.852271 6 C s 184 -5.852697 7 C s
126 -4.322616 5 C s 157 3.847509 6 C py
127 3.716534 5 C px 97 3.501236 4 C s
39 3.162338 2 C s 186 -3.100529 7 C py
68 -2.935936 3 C s 170 -2.657627 6 C dxy
Vector 320 Occ=0.000000D+00 E= 6.015906D+00
MO Center= -8.8D-01, 7.4D-01, 1.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.235803 3 C s 101 3.604387 4 C s
130 -2.857389 5 C s 43 -2.624146 2 C s
155 -2.249095 6 C s 132 -2.067599 5 C py
45 -1.908319 2 C py 127 -1.911755 5 C px
97 -1.836533 4 C s 213 -1.797575 8 N s
Vector 321 Occ=0.000000D+00 E= 6.081785D+00
MO Center= -7.1D-02, 5.1D-01, 7.2D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.091325 3 C s 97 -2.987869 4 C s
112 -2.996879 4 C dxy 83 -2.940863 3 C dxy
199 2.555590 7 C dxy 56 2.389191 2 C dyy
184 2.397606 7 C s 143 -2.246003 5 C dyy
170 2.222068 6 C dxy 155 -1.924329 6 C s
Vector 322 Occ=0.000000D+00 E= 6.102023D+00
MO Center= 1.1D+00, -1.6D+00, -1.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.913118 4 C s 170 -2.692291 6 C dxy
184 -2.697531 7 C s 143 2.479702 5 C dyy
155 2.458809 6 C s 126 -2.404094 5 C s
68 -2.215092 3 C s 39 2.103048 2 C s
213 -1.955138 8 N s 112 1.898016 4 C dxy
Vector 323 Occ=0.000000D+00 E= 6.268861D+00
MO Center= 1.1D+00, -2.1D+00, -2.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 1.791394 8 N px 212 -1.470353 8 N pz
246 -1.323604 9 O s 239 1.309898 9 O px
258 1.293366 9 O dxz 275 1.299665 10 O s
269 1.024388 10 O py 228 -1.012159 8 N dxy
231 0.942951 8 N dyz 256 -0.932082 9 O dxx
Vector 324 Occ=0.000000D+00 E= 6.625626D+00
MO Center= 9.9D-01, -2.3D+00, -5.8D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -1.271884 7 C s 157 1.253223 6 C py
126 -1.195346 5 C s 213 1.176313 8 N s
39 1.123298 2 C s 254 0.830894 9 O dyz
217 0.815966 8 N s 186 -0.761437 7 C py
281 0.739523 10 O dxz 127 0.723596 5 C px
Vector 325 Occ=0.000000D+00 E= 6.663031D+00
MO Center= 1.3D+00, -2.1D+00, -3.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.557457 3 C s 130 -1.293902 5 C s
254 -1.214666 9 O dyz 156 1.149813 6 C px
184 0.979000 7 C s 126 -0.972496 5 C s
132 -0.881058 5 C py 102 0.873857 4 C px
251 -0.854859 9 O dxy 73 0.790631 3 C px
Vector 326 Occ=0.000000D+00 E= 6.704731D+00
MO Center= 1.3D+00, -2.1D+00, -3.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.707523 8 N s 213 1.173252 8 N s
157 1.117160 6 C py 72 -1.090021 3 C s
156 -0.973944 6 C px 155 -0.843813 6 C s
161 0.754242 6 C py 253 -0.726716 9 O dyy
281 0.719412 10 O dxz 215 0.711278 8 N py
Vector 327 Occ=0.000000D+00 E= 6.716654D+00
MO Center= 1.1D+00, -2.2D+00, -1.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.335725 7 C s 39 -1.697827 2 C s
72 -1.187122 3 C s 214 -1.111227 8 N px
280 1.011756 10 O dxy 242 1.003991 9 O s
186 0.951996 7 C py 156 0.929714 6 C px
126 -0.915424 5 C s 271 -0.908083 10 O s
Vector 328 Occ=0.000000D+00 E= 6.735201D+00
MO Center= -1.2D+00, 6.7D-01, 1.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.568131 1 O dyz 312 1.144165 11 O dyz
28 -0.950113 1 O dyz 318 -0.694222 11 O dyz
72 0.402537 3 C s 217 0.355945 8 N s
57 0.347052 2 C dyz 102 0.327459 4 C px
130 -0.314364 5 C s 132 -0.292616 5 C py
Vector 329 Occ=0.000000D+00 E= 6.755734D+00
MO Center= 3.8D-01, 7.1D-01, -3.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
312 1.558965 11 O dyz 22 -1.172534 1 O dyz
318 -0.970379 11 O dyz 28 0.727426 1 O dyz
72 0.723135 3 C s 130 -0.536200 5 C s
144 0.493499 5 C dyz 132 -0.450586 5 C py
102 0.428055 4 C px 57 -0.396987 2 C dyz
Vector 330 Occ=0.000000D+00 E= 6.800413D+00
MO Center= -1.9D+00, 7.1D-01, 2.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.696200 1 O dxz 26 -1.122081 1 O dxz
310 -0.921909 11 O dxz 55 -0.620857 2 C dxz
316 0.608950 11 O dxz 142 0.338587 5 C dxz
184 0.303118 7 C s 13 -0.267401 1 O pz
155 -0.246589 6 C s 86 -0.222278 3 C dyz
Vector 331 Occ=0.000000D+00 E= 6.817667D+00
MO Center= 1.2D+00, -1.9D+00, -1.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.917597 2 C s 170 -0.895067 6 C dxy
283 -0.894456 10 O dyz 280 -0.780071 10 O dxy
184 -0.754111 7 C s 213 0.725192 8 N s
289 0.670350 10 O dyz 310 0.619912 11 O dxz
199 -0.615249 7 C dxy 250 -0.597352 9 O dxx
Vector 332 Occ=0.000000D+00 E= 6.822123D+00
MO Center= 1.0D+00, 3.8D-01, -1.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 1.588258 11 O dxz 316 -1.083649 11 O dxz
20 0.897680 1 O dxz 142 -0.744301 5 C dxz
26 -0.614456 1 O dxz 170 0.452492 6 C dxy
55 -0.407322 2 C dxz 173 -0.356357 6 C dyz
72 0.335283 3 C s 199 0.317111 7 C dxy
Vector 333 Occ=0.000000D+00 E= 6.862022D+00
MO Center= 1.1D+00, -2.3D+00, -1.7D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.284568 5 C s 156 -2.250256 6 C px
184 -1.926019 7 C s 128 -1.495919 5 C py
157 -1.482819 6 C py 185 -1.126443 7 C px
72 1.079304 3 C s 101 0.992913 4 C s
214 0.896344 8 N px 280 0.718755 10 O dxy
Vector 334 Occ=0.000000D+00 E= 6.907808D+00
MO Center= 1.2D+00, -2.2D+00, -2.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.775923 7 C s 156 1.364788 6 C px
251 -0.975453 9 O dxy 281 -0.868694 10 O dxz
128 0.802196 5 C py 185 0.768783 7 C px
126 -0.756305 5 C s 254 0.717223 9 O dyz
39 -0.696412 2 C s 257 0.671905 9 O dxy
Vector 335 Occ=0.000000D+00 E= 7.049516D+00
MO Center= 1.2D+00, -2.2D+00, -1.9D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.464550 8 N s 157 1.933843 6 C py
215 1.801260 8 N py 184 -1.126441 7 C s
126 -1.115791 5 C s 251 -1.117179 9 O dxy
257 1.045726 9 O dxy 186 -0.981926 7 C py
39 0.929830 2 C s 156 -0.933725 6 C px
Vector 336 Occ=0.000000D+00 E= 7.104128D+00
MO Center= -1.6D+00, 6.9D-01, 2.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.105631 1 O s 101 -2.649192 4 C s
72 -2.503496 3 C s 300 2.102392 11 O s
54 1.904009 2 C dxy 43 1.812268 2 C s
12 1.677724 1 O py 184 -1.652053 7 C s
130 1.471661 5 C s 321 -1.373229 12 H s
Vector 337 Occ=0.000000D+00 E= 7.159528D+00
MO Center= 7.3D-01, 6.8D-01, -9.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.336562 11 O s 155 -3.490263 6 C s
72 -3.016153 3 C s 184 2.772604 7 C s
10 -2.407478 1 O s 141 -2.190884 5 C dxy
130 1.995831 5 C s 132 1.995474 5 C py
302 1.989092 11 O py 98 1.810660 4 C px
Vector 338 Occ=0.000000D+00 E= 7.240028D+00
MO Center= -1.3D+00, 4.0D-01, 1.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.692066 1 O s 72 -3.391973 3 C s
300 3.288023 11 O s 130 2.380639 5 C s
40 2.348043 2 C px 101 -2.294144 4 C s
213 -2.098891 8 N s 35 -1.933430 2 C s
127 -1.791108 5 C px 132 1.775522 5 C py
Vector 339 Occ=0.000000D+00 E= 7.244199D+00
MO Center= 1.1D+00, -2.1D+00, -1.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.995268 10 O s 242 -3.615423 9 O s
214 2.581735 8 N px 300 2.026929 11 O s
216 -1.954969 8 N pz 126 1.816327 5 C s
273 1.498749 10 O py 127 -1.318152 5 C px
97 -1.283317 4 C s 215 1.246347 8 N py
Vector 340 Occ=0.000000D+00 E= 7.254961D+00
MO Center= 3.1D-01, 4.2D-01, -7.4D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 -4.479341 11 O s 10 4.199569 1 O s
68 -3.846547 3 C s 97 3.790435 4 C s
155 3.753569 6 C s 184 -3.626078 7 C s
39 2.390910 2 C s 35 -2.206587 2 C s
122 2.064158 5 C s 40 2.041016 2 C px
Vector 341 Occ=0.000000D+00 E= 7.279013D+00
MO Center= 1.3D+00, -1.5D+00, -1.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.385544 11 O s 127 -3.747792 5 C px
97 -3.464752 4 C s 126 3.297893 5 C s
184 3.187980 7 C s 157 -3.134313 6 C py
217 -3.019719 8 N s 271 -2.942594 10 O s
242 -2.636744 9 O s 215 -2.465035 8 N py
Vector 342 Occ=0.000000D+00 E= 7.357618D+00
MO Center= -1.7D+00, 7.0D-01, 2.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.148093 1 O px 40 1.903214 2 C px
127 -1.854882 5 C px 68 -1.841049 3 C s
53 -1.663027 2 C dxx 10 1.516254 1 O s
43 -1.474955 2 C s 97 -1.451492 4 C s
101 1.435347 4 C s 126 1.431934 5 C s
Vector 343 Occ=0.000000D+00 E= 7.375336D+00
MO Center= 9.3D-01, 5.9D-01, -1.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.245635 4 C s 68 -2.591041 3 C s
72 -2.545669 3 C s 127 2.263701 5 C px
43 -2.166560 2 C s 130 2.154543 5 C s
102 -2.095499 4 C px 301 2.081002 11 O px
184 -1.990772 7 C s 73 -1.809330 3 C px
Vector 344 Occ=0.000000D+00 E= 8.475515D+00
MO Center= -4.9D-01, 1.1D+00, 7.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.828828 3 C s 39 3.378268 2 C s
93 3.296748 4 C s 180 2.934576 7 C s
122 2.651208 5 C s 217 -2.458191 8 N s
35 2.443907 2 C s 97 2.387710 4 C s
126 2.394401 5 C s 155 2.350579 6 C s
Vector 345 Occ=0.000000D+00 E= 8.582480D+00
MO Center= -4.3D-01, 7.9D-01, 7.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.200228 2 C s 126 -4.070975 5 C s
93 -3.513766 4 C s 180 3.486501 7 C s
35 3.349420 2 C s 122 -3.234078 5 C s
52 -1.759903 2 C dzz 47 -1.748624 2 C dxx
140 1.755784 5 C dxx 50 -1.727785 2 C dyy
Vector 346 Occ=0.000000D+00 E= 8.588506D+00
MO Center= -2.9D-01, 5.6D-01, 4.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.083685 6 C s 155 3.876804 6 C s
64 -3.578279 3 C s 217 -2.907334 8 N s
180 2.849895 7 C s 68 -2.688428 3 C s
122 2.153448 5 C s 168 -2.002525 6 C dzz
93 -1.988187 4 C s 163 -1.978735 6 C dxx
Vector 347 Occ=0.000000D+00 E= 8.788139D+00
MO Center= -4.2D-01, 7.4D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.374797 5 C s 39 5.603102 2 C s
155 -4.515277 6 C s 68 -3.631053 3 C s
35 3.176174 2 C s 122 2.906241 5 C s
151 -2.290793 6 C s 53 -2.177172 2 C dxx
97 -2.157234 4 C s 64 -2.144984 3 C s
Vector 348 Occ=0.000000D+00 E= 8.805718D+00
MO Center= -4.1D-01, 8.6D-01, 7.1D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.693053 4 C s 184 5.375676 7 C s
68 -4.512348 3 C s 155 -4.023320 6 C s
180 3.143960 7 C s 93 3.096283 4 C s
43 2.658227 2 C s 64 -2.494751 3 C s
101 -2.353701 4 C s 151 -2.323608 6 C s
Vector 349 Occ=0.000000D+00 E= 8.929190D+00
MO Center= -4.6D-01, 6.9D-01, 7.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.706424 7 C s 39 7.538565 2 C s
155 7.508570 6 C s 126 -7.301535 5 C s
97 7.200568 4 C s 68 -7.045799 3 C s
180 -2.209417 7 C s 151 1.965506 6 C s
93 1.883722 4 C s 64 -1.848508 3 C s
Vector 350 Occ=0.000000D+00 E= 1.258540D+01
MO Center= 9.2D-01, -1.7D+00, -1.5D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.913660 8 N s 209 6.857693 8 N s
226 -3.235951 8 N dzz 221 -3.218225 8 N dxx
224 -3.228881 8 N dyy 227 -2.646568 8 N dxx
230 -2.619484 8 N dyy 232 -2.600869 8 N dzz
205 -1.849418 8 N s 217 -1.221121 8 N s
Vector 351 Occ=0.000000D+00 E= 1.759794D+01
MO Center= -1.9D+00, 1.6D-02, 2.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.422075 1 O s 10 5.713205 1 O s
18 -2.801723 1 O dxx 21 -2.788330 1 O dyy
23 -2.800127 1 O dzz 267 -2.731297 10 O s
14 -2.535024 1 O s 217 -2.484498 8 N s
238 -2.444060 9 O s 271 -2.398784 10 O s
Vector 352 Occ=0.000000D+00 E= 1.762944D+01
MO Center= 5.4D-02, -1.3D+00, -6.6D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.827937 8 N s 238 4.646524 9 O s
242 4.363828 9 O s 267 4.246279 10 O s
6 4.011345 1 O s 271 3.956838 10 O s
10 3.632005 1 O s 246 -3.528647 9 O s
72 3.407782 3 C s 275 -3.147653 10 O s
Vector 353 Occ=0.000000D+00 E= 1.765672D+01
MO Center= 2.2D+00, 4.8D-01, -2.6D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 7.158447 11 O s 300 6.999125 11 O s
126 3.789265 5 C s 217 3.450852 8 N s
155 -3.254368 6 C s 308 -3.168731 11 O dxx
313 -3.162185 11 O dzz 311 -3.142861 11 O dyy
97 -2.930805 4 C s 317 -2.721659 11 O dyy
Vector 354 Occ=0.000000D+00 E= 1.782647D+01
MO Center= 1.2D+00, -2.2D+00, -2.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.562995 9 O s 275 -6.550749 10 O s
242 -5.764694 9 O s 271 5.770493 10 O s
238 -5.242262 9 O s 267 5.227909 10 O s
218 -3.499156 8 N px 220 2.812188 8 N pz
250 2.351893 9 O dxx 253 2.344982 9 O dyy
Vector 355 Occ=0.000000D+00 E= 3.454568D+01
MO Center= -4.4D-01, 1.1D+00, 7.6D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.532792 4 C s 39 4.103632 2 C s
64 3.450992 3 C s 155 3.434976 6 C s
93 3.297900 4 C s 180 2.908960 7 C s
101 -2.828151 4 C s 43 2.676171 2 C s
217 -2.619807 8 N s 89 -2.510960 4 C s
Vector 356 Occ=0.000000D+00 E= 3.548431D+01
MO Center= -8.8D-01, 1.2D+00, 1.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.811546 3 C s 184 -5.590387 7 C s
97 -4.843309 4 C s 64 4.039717 3 C s
155 3.509182 6 C s 60 -3.357636 3 C s
43 -2.946017 2 C s 85 -2.807391 3 C dyy
180 -2.814561 7 C s 176 2.500722 7 C s
Vector 357 Occ=0.000000D+00 E= 3.563839D+01
MO Center= -7.1D-01, 1.2D+00, 1.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.962364 2 C s 97 -4.264668 4 C s
126 4.049787 5 C s 35 3.595742 2 C s
93 -3.318757 4 C s 31 -3.137530 2 C s
68 -2.983307 3 C s 53 -2.620590 2 C dxx
89 2.557172 4 C s 184 -2.316101 7 C s
Vector 358 Occ=0.000000D+00 E= 3.571299D+01
MO Center= 1.2D-01, 4.2D-01, -8.8D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.606214 5 C s 155 -5.332825 6 C s
180 -4.113267 7 C s 122 3.558051 5 C s
118 -3.087845 5 C s 93 2.784572 4 C s
176 2.603160 7 C s 143 -2.498792 5 C dyy
140 -2.453295 5 C dxx 145 -2.111941 5 C dzz
Vector 359 Occ=0.000000D+00 E= 3.587843D+01
MO Center= -2.7D-01, 2.2D-01, 3.6D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.194124 6 C s 39 -4.595582 2 C s
151 4.519195 6 C s 35 -3.375861 2 C s
147 -3.319380 6 C s 122 2.981990 5 C s
217 -2.825138 8 N s 172 -2.619184 6 C dyy
31 2.481598 2 C s 169 -2.153332 6 C dxx
Vector 360 Occ=0.000000D+00 E= 3.629716D+01
MO Center= -3.2D-01, 5.3D-01, 5.1D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.765710 6 C s 126 4.506058 5 C s
184 4.502515 7 C s 39 -3.723341 2 C s
97 -3.376494 4 C s 180 3.294727 7 C s
151 -3.194480 6 C s 122 2.902363 5 C s
68 2.835696 3 C s 93 -2.775012 4 C s
Vector 361 Occ=0.000000D+00 E= 5.060897D+01
MO Center= 9.2D-01, -1.7D+00, -1.5D-01, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.868811 8 N s 209 5.552295 8 N s
205 -4.501756 8 N s 230 -2.742920 8 N dyy
227 -2.716079 8 N dxx 232 -2.666333 8 N dzz
204 2.647900 8 N s 226 -2.654665 8 N dzz
221 -2.628783 8 N dxx 224 -2.631623 8 N dyy
Vector 362 Occ=0.000000D+00 E= 6.696150D+01
MO Center= 4.9D-01, -1.8D+00, -7.8D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.861385 8 N s 271 4.663655 10 O s
242 4.480895 9 O s 275 -3.843350 10 O s
246 -3.785344 9 O s 267 3.490587 10 O s
238 3.314338 9 O s 72 3.028633 3 C s
263 -2.910450 10 O s 234 -2.768270 9 O s
Vector 363 Occ=0.000000D+00 E= 6.712103D+01
MO Center= -2.1D+00, 2.8D-01, 2.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.104663 1 O s 6 4.656205 1 O s
217 4.086400 8 N s 2 -3.858827 1 O s
14 -2.949786 1 O s 43 2.677557 2 C s
39 2.592959 2 C s 72 2.604381 3 C s
1 2.397385 1 O s 246 -2.369739 9 O s
Vector 364 Occ=0.000000D+00 E= 6.735936D+01
MO Center= 2.0D+00, 7.5D-01, -2.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.446554 11 O s 296 5.009027 11 O s
126 4.520132 5 C s 292 -4.238200 11 O s
155 -3.942541 6 C s 97 -3.791941 4 C s
127 -3.189679 5 C px 68 3.116767 3 C s
184 2.965817 7 C s 304 -2.844417 11 O s
Vector 365 Occ=0.000000D+00 E= 6.771857D+01
MO Center= 1.1D+00, -2.2D+00, -1.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -7.485582 10 O s 246 7.345801 9 O s
271 6.053887 10 O s 242 -5.958013 9 O s
218 -3.993566 8 N px 267 3.665895 10 O s
238 -3.605507 9 O s 220 3.213806 8 N pz
263 -3.145606 10 O s 234 3.094622 9 O s
center of mass
--------------
x = 0.04120934 y = -0.10201715 z = -0.00770048
moments of inertia (a.u.)
------------------
1381.480019648028 454.953839400097 261.936163021338
454.953839400097 1616.890359699769 -54.070936593656
261.936163021338 -54.070936593656 2848.323577086394
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 -0.709361 -0.405412 -0.405412 0.101463
1 0 1 0 2.641375 1.620671 1.620671 -0.599968
1 0 0 1 0.165073 0.067294 0.067294 0.030486
2 2 0 0 -43.987097 -430.254293 -430.254293 816.521489
2 1 1 0 2.310490 116.317558 116.317558 -230.324625
2 1 0 1 0.908826 68.853189 68.853189 -136.797551
2 0 2 0 -43.901225 -370.778435 -370.778435 697.655644
2 0 1 1 0.481781 -13.781103 -13.781103 28.043987
2 0 0 2 -48.592831 -43.440523 -43.440523 38.288215
Line search:
step= 1.00 grad=-1.8D-05 hess= 7.6D-06 energy= -586.755991 mode=downhill
new step= 1.16 predicted energy= -586.755991
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 7
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -3.17206056 0.72344790 0.43421869
2 C 6.0000 -1.81266727 0.78462699 0.25705205
3 C 6.0000 -1.10249166 1.99035762 0.17060062
4 C 6.0000 0.27730678 1.97952167 -0.01341572
5 C 6.0000 0.99503691 0.78026845 -0.13473692
6 C 6.0000 0.26175535 -0.42125807 -0.04234334
7 C 6.0000 -1.11874232 -0.41894947 0.16637130
8 N 7.0000 0.91621039 -1.73820460 -0.14925588
9 O 8.0000 1.94450953 -1.81663020 -0.82751972
10 O 8.0000 0.37374048 -2.68570105 0.43620617
11 O 8.0000 2.34695151 0.76305860 -0.29624654
12 H 1.0000 -3.52707414 1.62544505 0.48105196
13 H 1.0000 -1.62752217 2.94484185 0.24860712
14 H 1.0000 0.82006290 2.92598918 -0.06647728
15 H 1.0000 -1.63809727 -1.37027459 0.26179438
16 H 1.0000 2.66839772 1.67936664 -0.25543689
Atomic Mass
-----------
O 15.994910
C 12.000000
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 596.7797356180
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.1049822927 -0.6070909956 0.0362541866
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 369
number of shells: 151
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 18.0 434
C 0.70 49 15.0 434
N 0.65 49 16.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 764
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.74459E-07
Largest S eigenvalue : 8.34059E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
6.74D-07 1.79D-06 6.11D-06 8.34D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Time after variat. SCF: 2819.8
Time prior to 1st pass: 2819.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250574
Stack Space remaining (MW): 62.26 62256852
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -586.7559703542 -1.18D+03 6.96D-05 1.43D-04 2847.5
d= 0,ls=0.0,diis 2 -586.7559905705 -2.02D-05 1.44D-05 3.69D-06 2875.0
d= 0,ls=0.0,diis 3 -586.7559894132 1.16D-06 9.95D-06 1.43D-05 2902.5
d= 0,ls=0.0,diis 4 -586.7559901914 -7.78D-07 5.23D-06 7.23D-06 2930.1
Total DFT energy = -586.755990191374
One electron energy = -1984.751854740534
Coulomb energy = 876.167107193636
Exchange-Corr. energy = -74.950978262434
Nuclear repulsion energy = 596.779735617959
Numeric. integr. density = 79.999993773747
Total iterative time = 110.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.881131D+01
MO Center= 2.3D+00, 7.6D-01, -3.0D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.553295 11 O s 292 0.461799 11 O s
300 0.047646 11 O s 126 0.029493 5 C s
155 -0.026438 6 C s
Vector 2 Occ=2.000000D+00 E=-1.880714D+01
MO Center= -3.2D+00, 7.2D-01, 4.3D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.553288 1 O s 2 0.461856 1 O s
10 0.043417 1 O s
Vector 3 Occ=2.000000D+00 E=-1.878173D+01
MO Center= 1.9D+00, -1.8D+00, -8.3D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.553240 9 O s 234 0.461882 9 O s
246 -0.055404 9 O s 242 0.048364 9 O s
217 0.037801 8 N s
Vector 4 Occ=2.000000D+00 E=-1.878098D+01
MO Center= 3.7D-01, -2.7D+00, 4.4D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.553243 10 O s 263 0.461879 10 O s
275 -0.054883 10 O s 271 0.048197 10 O s
217 0.037386 8 N s 72 0.031064 3 C s
Vector 5 Occ=2.000000D+00 E=-1.420922D+01
MO Center= 9.2D-01, -1.7D+00, -1.5D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.559855 8 N s 205 0.455966 8 N s
213 0.054184 8 N s 209 0.027222 8 N s
Vector 6 Occ=2.000000D+00 E=-9.984731D+00
MO Center= 1.0D+00, 7.8D-01, -1.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565884 5 C s 118 0.450591 5 C s
126 0.057181 5 C s 122 0.040863 5 C s
Vector 7 Occ=2.000000D+00 E=-9.974064D+00
MO Center= -1.8D+00, 7.8D-01, 2.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565874 2 C s 31 0.450626 2 C s
39 0.071065 2 C s 35 0.037163 2 C s
53 -0.025395 2 C dxx
Vector 8 Occ=2.000000D+00 E=-9.959707D+00
MO Center= 2.6D-01, -4.2D-01, -4.2D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565845 6 C s 147 0.450452 6 C s
155 0.061641 6 C s 151 0.037853 6 C s
217 -0.029839 8 N s 172 -0.025772 6 C dyy
Vector 9 Occ=2.000000D+00 E=-9.926342D+00
MO Center= -1.1D+00, 2.0D+00, 1.7D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.560091 3 C s 60 0.446169 3 C s
88 0.079888 4 C s 89 0.063739 4 C s
68 0.043642 3 C s 64 0.043200 3 C s
155 0.028445 6 C s
Vector 10 Occ=2.000000D+00 E=-9.924929D+00
MO Center= 2.5D-01, 2.0D+00, -9.7D-03, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.560102 4 C s 89 0.446161 4 C s
59 -0.079982 3 C s 60 -0.063610 3 C s
97 0.047257 4 C s 93 0.040693 4 C s
184 0.030701 7 C s
Vector 11 Occ=2.000000D+00 E=-9.918001D+00
MO Center= -1.1D+00, -4.2D-01, 1.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565770 7 C s 176 0.450546 7 C s
180 0.046253 7 C s 101 -0.038355 4 C s
43 0.035732 2 C s 97 0.035501 4 C s
184 0.031326 7 C s
Vector 12 Occ=2.000000D+00 E=-1.127804D+00
MO Center= 1.0D+00, -2.0D+00, -1.8D-01, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.397860 8 N s 238 0.265587 9 O s
267 0.259792 10 O s 242 0.147316 9 O s
271 0.144916 10 O s 213 0.142697 8 N s
205 -0.139160 8 N s 204 -0.093443 8 N s
234 -0.090519 9 O s 217 0.089021 8 N s
Vector 13 Occ=2.000000D+00 E=-1.004908D+00
MO Center= 2.1D+00, 8.7D-01, -2.5D-01, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.498929 11 O s 300 0.336033 11 O s
292 -0.168489 11 O s 126 0.159044 5 C s
122 0.145076 5 C s 155 -0.116399 6 C s
291 -0.110483 11 O s 127 -0.092610 5 C px
97 -0.087771 4 C s 360 0.085804 16 H s
Vector 14 Occ=2.000000D+00 E=-9.973830D-01
MO Center= -2.9D+00, 8.7D-01, 4.0D-01, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.504710 1 O s 10 0.331535 1 O s
2 -0.169982 1 O s 35 0.144982 2 C s
39 0.117344 2 C s 1 -0.111500 1 O s
320 0.087395 12 H s 184 -0.079657 7 C s
36 -0.072743 2 C px 68 -0.068094 3 C s
Vector 15 Occ=2.000000D+00 E=-9.647706D-01
MO Center= 1.1D+00, -2.0D+00, -1.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.355742 9 O s 267 -0.355993 10 O s
271 -0.235640 10 O s 242 0.233363 9 O s
210 0.152379 8 N px 212 -0.121710 8 N pz
234 -0.119633 9 O s 263 0.119879 10 O s
206 0.106623 8 N px 208 -0.085002 8 N pz
Vector 16 Occ=2.000000D+00 E=-8.150341D-01
MO Center= -2.2D-01, 4.5D-01, 3.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.264314 6 C s 180 0.206792 7 C s
93 0.179028 4 C s 122 0.178072 5 C s
64 0.176392 3 C s 35 0.158460 2 C s
296 -0.105247 11 O s 147 -0.095289 6 C s
6 -0.090425 1 O s 184 0.080448 7 C s
Vector 17 Occ=2.000000D+00 E=-7.429270D-01
MO Center= -4.0D-02, 3.2D-01, 9.3D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.259156 6 C s 64 0.246189 3 C s
93 0.222728 4 C s 211 -0.132500 8 N py
209 -0.128992 8 N s 267 0.123022 10 O s
35 0.120572 2 C s 238 0.115891 9 O s
217 0.113780 8 N s 271 0.097800 10 O s
Vector 18 Occ=2.000000D+00 E=-7.015632D-01
MO Center= -5.8D-01, 6.6D-01, 9.0D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.265562 2 C s 180 0.255488 7 C s
122 -0.241049 5 C s 93 -0.205204 4 C s
296 0.113849 11 O s 6 -0.110258 1 O s
184 0.101137 7 C s 176 -0.094478 7 C s
31 -0.091303 2 C s 43 -0.084070 2 C s
Vector 19 Occ=2.000000D+00 E=-6.471306D-01
MO Center= 1.3D-02, 2.1D-01, 2.8D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.262962 3 C s 122 -0.217245 5 C s
209 0.215892 8 N s 180 -0.154858 7 C s
267 -0.145576 10 O s 238 -0.141573 9 O s
153 -0.133083 6 C py 213 0.129620 8 N s
271 -0.128320 10 O s 211 0.127266 8 N py
Vector 20 Occ=2.000000D+00 E=-5.986995D-01
MO Center= 2.8D-01, 8.3D-01, -1.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.220895 4 C s 180 0.181648 7 C s
35 -0.174267 2 C s 122 -0.147822 5 C s
97 0.128995 4 C s 297 0.124663 11 O px
298 0.122548 11 O py 124 0.119430 5 C py
152 -0.106852 6 C px 361 0.100491 16 H s
Vector 21 Occ=2.000000D+00 E=-5.740890D-01
MO Center= -1.2D+00, 4.7D-01, 1.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.176781 8 N s 7 0.175340 1 O px
8 -0.137135 1 O py 151 -0.137205 6 C s
35 0.131297 2 C s 11 0.122880 1 O px
321 -0.122622 12 H s 3 0.120157 1 O px
93 0.120468 4 C s 64 -0.118568 3 C s
Vector 22 Occ=2.000000D+00 E=-5.273743D-01
MO Center= 5.6D-01, 5.4D-01, -6.9D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.221106 3 C s 130 -0.166194 5 C s
297 -0.160809 11 O px 102 0.157581 4 C px
123 0.151288 5 C px 184 0.136840 7 C s
298 -0.136324 11 O py 132 -0.121163 5 C py
180 0.121652 7 C s 209 -0.115991 8 N s
Vector 23 Occ=2.000000D+00 E=-5.082910D-01
MO Center= 1.4D-01, -5.9D-01, 5.7D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -0.201545 10 O s 267 -0.194303 10 O s
209 0.192561 8 N s 242 -0.167275 9 O s
238 -0.165755 9 O s 151 -0.154588 6 C s
297 -0.141926 11 O px 7 -0.139889 1 O px
101 -0.132220 4 C s 180 0.121068 7 C s
Vector 24 Occ=2.000000D+00 E=-4.875228D-01
MO Center= 3.4D-01, -3.4D-01, -8.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.198389 4 C s 72 0.169530 3 C s
210 0.169076 8 N px 212 0.164244 8 N pz
43 -0.144942 2 C s 241 0.128518 9 O pz
124 -0.120154 5 C py 65 0.115912 3 C px
94 -0.112860 4 C px 37 -0.111110 2 C py
Vector 25 Occ=2.000000D+00 E=-4.746893D-01
MO Center= 4.5D-01, -7.0D-01, -8.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.211682 8 N pz 72 0.186819 3 C s
211 0.148715 8 N py 239 0.142019 9 O px
208 0.138233 8 N pz 270 0.134687 10 O pz
130 -0.132420 5 C s 216 0.128845 8 N pz
242 0.118847 9 O s 238 0.117060 9 O s
Vector 26 Occ=2.000000D+00 E=-4.637367D-01
MO Center= -2.5D-01, -6.3D-01, 1.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 0.197373 10 O s 267 0.176695 10 O s
212 -0.147023 8 N pz 211 0.138200 8 N py
269 -0.128189 10 O py 36 0.113656 2 C px
7 -0.110808 1 O px 331 -0.109941 13 H s
268 -0.107611 10 O px 43 0.098057 2 C s
Vector 27 Occ=2.000000D+00 E=-4.523587D-01
MO Center= 5.7D-01, -8.6D-01, -1.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -0.211446 9 O s 210 0.203026 8 N px
238 -0.175227 9 O s 271 0.168090 10 O s
239 -0.141842 9 O px 269 -0.141815 10 O py
267 0.136821 10 O s 241 0.134803 9 O pz
206 0.132480 8 N px 65 -0.112848 3 C px
Vector 28 Occ=2.000000D+00 E=-4.185864D-01
MO Center= -2.2D-01, 1.1D+00, 5.9D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.208110 4 C py 341 0.190738 14 H s
91 0.145581 4 C py 340 0.143951 14 H s
182 0.142433 7 C py 351 -0.135838 15 H s
64 -0.114841 3 C s 122 -0.115388 5 C s
151 0.111415 6 C s 35 0.110019 2 C s
Vector 29 Occ=2.000000D+00 E=-4.034784D-01
MO Center= -5.1D-01, 5.3D-01, 5.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.178945 7 C px 152 0.165285 6 C px
177 -0.128180 7 C px 37 -0.123931 2 C py
331 0.120357 13 H s 7 -0.115954 1 O px
148 0.115633 6 C px 66 0.114221 3 C py
65 -0.097280 3 C px 122 0.093684 5 C s
Vector 30 Occ=2.000000D+00 E=-3.994164D-01
MO Center= -1.6D-01, 6.9D-01, 2.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.173007 5 C pz 299 0.172979 11 O pz
38 0.154892 2 C pz 9 0.146894 1 O pz
303 0.145192 11 O pz 13 0.124376 1 O pz
295 0.117527 11 O pz 96 0.114480 4 C pz
67 0.109600 3 C pz 121 0.109971 5 C pz
Vector 31 Occ=2.000000D+00 E=-3.872803D-01
MO Center= -7.7D-01, 3.9D-01, 1.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.189223 1 O py 10 -0.170163 1 O s
351 0.154779 15 H s 297 0.143864 11 O px
12 0.140080 1 O py 298 -0.135551 11 O py
6 -0.134243 1 O s 4 0.132068 1 O py
182 -0.128509 7 C py 186 -0.128728 7 C py
Vector 32 Occ=2.000000D+00 E=-3.713491D-01
MO Center= -5.9D-01, 7.7D-01, 8.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.239549 1 O pz 299 -0.228554 11 O pz
13 0.205963 1 O pz 303 -0.194759 11 O pz
38 0.172071 2 C pz 5 0.163168 1 O pz
295 -0.155608 11 O pz 125 -0.149927 5 C pz
34 0.110971 2 C pz 121 -0.097166 5 C pz
Vector 33 Occ=2.000000D+00 E=-3.463798D-01
MO Center= 5.4D-01, 9.3D-01, -5.8D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 0.231730 11 O py 101 -0.189606 4 C s
300 -0.176776 11 O s 302 0.176807 11 O py
72 -0.164522 3 C s 294 0.161219 11 O py
297 -0.157911 11 O px 94 -0.153103 4 C px
8 0.145604 1 O py 65 0.145814 3 C px
Vector 34 Occ=2.000000D+00 E=-3.379002D-01
MO Center= -1.4D+00, 8.4D-01, 2.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.185451 1 O py 72 -0.174435 3 C s
37 -0.169444 2 C py 10 -0.159174 1 O s
41 -0.154962 2 C py 66 0.155581 3 C py
12 0.143942 1 O py 182 0.136207 7 C py
4 0.129823 1 O py 130 0.128623 5 C s
Vector 35 Occ=2.000000D+00 E=-2.984717D-01
MO Center= -3.6D-01, 6.6D-01, 5.5D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.243170 1 O pz 299 0.241048 11 O pz
13 0.215683 1 O pz 303 0.212627 11 O pz
5 0.165876 1 O pz 295 0.164294 11 O pz
154 -0.136497 6 C pz 96 -0.119474 4 C pz
183 -0.119660 7 C pz 67 -0.116513 3 C pz
Vector 36 Occ=2.000000D+00 E=-2.755719D-01
MO Center= 1.1D+00, -2.1D+00, -1.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.327809 3 C s 130 -0.262921 5 C s
241 0.258014 9 O pz 270 -0.257271 10 O pz
217 0.236653 8 N s 245 0.225201 9 O pz
274 -0.225899 10 O pz 159 -0.183193 6 C s
239 0.181980 9 O px 237 0.176315 9 O pz
Vector 37 Occ=2.000000D+00 E=-2.699541D-01
MO Center= -1.8D-01, 1.3D-01, 1.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.190294 3 C pz 96 0.186171 4 C pz
154 -0.186124 6 C pz 268 0.183399 10 O px
272 0.163458 10 O px 183 -0.154391 7 C pz
71 0.147679 3 C pz 100 0.145337 4 C pz
158 -0.145582 6 C pz 264 0.127383 10 O px
Vector 38 Occ=2.000000D+00 E=-2.590838D-01
MO Center= 9.9D-01, -1.8D+00, -1.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.269076 9 O py 244 0.241957 9 O py
269 0.237622 10 O py 273 0.204958 10 O py
217 -0.195970 8 N s 236 0.188160 9 O py
265 0.168216 10 O py 153 0.120249 6 C py
268 -0.120174 10 O px 272 -0.118121 10 O px
Vector 39 Occ=2.000000D+00 E=-2.379520D-01
MO Center= 9.6D-01, -1.8D+00, -2.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.302871 9 O py 244 0.278184 9 O py
268 0.213864 10 O px 236 0.208355 9 O py
272 0.186375 10 O px 270 -0.153869 10 O pz
264 0.148767 10 O px 273 -0.134561 10 O py
274 -0.130735 10 O pz 269 -0.125633 10 O py
Vector 40 Occ=2.000000D+00 E=-2.104016D-01
MO Center= -4.5D-01, 7.0D-01, 6.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.205786 1 O pz 299 -0.195624 11 O pz
13 0.193694 1 O pz 38 -0.184218 2 C pz
303 -0.184478 11 O pz 125 0.180324 5 C pz
42 -0.166305 2 C pz 129 0.163294 5 C pz
5 0.140722 1 O pz 183 -0.137843 7 C pz
Vector 41 Occ=0.000000D+00 E=-1.209857D-01
MO Center= 6.1D-01, -1.2D+00, -1.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.322635 3 C s 216 -0.251167 8 N pz
212 -0.236406 8 N pz 130 -0.215202 5 C s
245 0.201435 9 O pz 274 0.193871 10 O pz
241 0.190902 9 O pz 270 0.181305 10 O pz
214 -0.171671 8 N px 71 -0.165083 3 C pz
Vector 42 Occ=0.000000D+00 E=-6.336467D-02
MO Center= -6.2D-02, 5.4D-01, 1.8D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.442717 4 C pz 100 0.329336 4 C pz
162 -0.330757 6 C pz 191 0.315255 7 C pz
75 -0.298340 3 C pz 187 0.278939 7 C pz
96 0.237999 4 C pz 220 0.228640 8 N pz
71 -0.207189 3 C pz 246 0.206385 9 O s
Vector 43 Occ=0.000000D+00 E=-4.105352D-02
MO Center= -2.9D-01, 1.6D+00, 2.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.744356 2 C s 343 -0.745336 14 H s
333 -0.718900 13 H s 217 0.619521 8 N s
74 0.496101 3 C py 161 0.469505 6 C py
101 -0.436088 4 C s 103 0.430910 4 C py
45 0.422973 2 C py 130 0.392739 5 C s
Vector 44 Occ=0.000000D+00 E=-3.924928D-02
MO Center= -1.2D+00, 1.7D+00, -6.0D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.101424 2 C s 333 -0.974587 13 H s
343 -0.778754 14 H s 74 0.724671 3 C py
72 0.639997 3 C s 102 0.627116 4 C px
161 0.522490 6 C py 101 -0.513037 4 C s
323 -0.479682 12 H s 45 0.413417 2 C py
Vector 45 Occ=0.000000D+00 E=-3.468111D-02
MO Center= 1.2D-01, 2.3D+00, 8.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.682280 2 C s 101 -1.688582 4 C s
72 1.360490 3 C s 103 -1.184897 4 C py
343 1.112210 14 H s 130 -1.099681 5 C s
74 0.988155 3 C py 73 0.956764 3 C px
102 0.841639 4 C px 333 -0.702076 13 H s
Vector 46 Occ=0.000000D+00 E=-9.189842D-03
MO Center= -3.4D-01, 2.7D+00, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.483343 4 C s 72 2.428975 3 C s
333 -1.763747 13 H s 343 -1.673932 14 H s
217 -1.078674 8 N s 43 -0.993816 2 C s
73 -0.921422 3 C px 323 0.849138 12 H s
102 0.815972 4 C px 363 0.791230 16 H s
Vector 47 Occ=0.000000D+00 E= 8.593200D-03
MO Center= -1.2D+00, -1.1D+00, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 -3.593709 15 H s 43 3.273644 2 C s
102 3.130716 4 C px 190 -3.072787 7 C py
101 -2.903670 4 C s 161 2.801022 6 C py
217 2.519811 8 N s 132 -2.090882 5 C py
45 1.791340 2 C py 189 -1.768139 7 C px
Vector 48 Occ=0.000000D+00 E= 2.168423D-02
MO Center= -9.1D-01, 6.1D-01, 1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.878711 3 C s 130 -4.190974 5 C s
333 -3.604282 13 H s 217 3.570097 8 N s
102 3.139931 4 C px 74 2.786369 3 C py
353 2.548886 15 H s 132 -2.211935 5 C py
159 -2.206270 6 C s 188 -1.812938 7 C s
Vector 49 Occ=0.000000D+00 E= 3.372106D-02
MO Center= -2.9D-01, 2.1D+00, -8.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.918649 14 H s 103 -4.614767 4 C py
333 -3.908698 13 H s 72 3.389361 3 C s
101 -3.237657 4 C s 74 3.056149 3 C py
43 2.760578 2 C s 130 -1.992076 5 C s
363 -1.695719 16 H s 73 1.617046 3 C px
Vector 50 Occ=0.000000D+00 E= 3.828517D-02
MO Center= -5.2D-01, 1.6D+00, 3.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 1.225160 9 O s 162 -1.001939 6 C pz
72 0.986705 3 C s 218 -0.878663 8 N px
220 0.877599 8 N pz 275 -0.825124 10 O s
133 0.769077 5 C pz 343 0.716021 14 H s
75 0.690589 3 C pz 43 0.682214 2 C s
Vector 51 Occ=0.000000D+00 E= 5.540659D-02
MO Center= -2.2D-01, 8.1D-01, 3.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.075821 3 C s 130 -3.659936 5 C s
159 -2.682027 6 C s 160 -2.189934 6 C px
217 2.145617 8 N s 132 -2.117260 5 C py
101 2.079900 4 C s 44 -1.951287 2 C px
188 -1.839306 7 C s 161 1.771735 6 C py
Vector 52 Occ=0.000000D+00 E= 5.821192D-02
MO Center= -2.9D-01, -2.0D-01, -3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.502889 3 C s 130 -5.981407 5 C s
159 -3.829726 6 C s 102 3.764338 4 C px
132 -3.569182 5 C py 44 -3.314034 2 C px
161 3.258049 6 C py 73 3.130411 3 C px
160 -2.912260 6 C px 333 2.774288 13 H s
Vector 53 Occ=0.000000D+00 E= 6.171297D-02
MO Center= -8.3D-01, 2.1D+00, 1.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.307474 2 C s 130 2.190748 5 C s
323 -2.029839 12 H s 343 -1.973627 14 H s
188 1.949799 7 C s 73 -1.935361 3 C px
159 1.931885 6 C s 102 1.920480 4 C px
45 1.870891 2 C py 333 -1.743574 13 H s
Vector 54 Occ=0.000000D+00 E= 6.907101D-02
MO Center= 6.5D-01, 1.1D+00, -5.7D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.843960 4 C s 43 -4.738555 2 C s
44 -3.970250 2 C px 74 -3.511279 3 C py
102 -3.329088 4 C px 363 3.252418 16 H s
353 -2.910376 15 H s 73 -2.829007 3 C px
190 -2.643282 7 C py 323 -2.517425 12 H s
Vector 55 Occ=0.000000D+00 E= 7.173473D-02
MO Center= -3.4D-01, 4.5D-01, -3.0D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.783376 3 C s 102 1.636768 4 C px
132 -1.626428 5 C py 130 -1.543095 5 C s
75 -1.185976 3 C pz 101 1.057263 4 C s
343 -0.884302 14 H s 161 0.865839 6 C py
159 -0.809629 6 C s 133 0.783314 5 C pz
Vector 56 Occ=0.000000D+00 E= 8.092882D-02
MO Center= -9.5D-01, 1.5D+00, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.066084 3 C s 102 9.186664 4 C px
130 -8.556774 5 C s 132 -6.286332 5 C py
73 6.223745 3 C px 43 5.796341 2 C s
343 -5.313361 14 H s 159 -3.668175 6 C s
323 2.214854 12 H s 161 2.044664 6 C py
Vector 57 Occ=0.000000D+00 E= 9.253203D-02
MO Center= -9.0D-01, 2.4D+00, 5.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 -6.074308 13 H s 101 5.625683 4 C s
161 4.484763 6 C py 73 -4.385381 3 C px
43 -3.736614 2 C s 217 3.468537 8 N s
74 3.427832 3 C py 103 2.888620 4 C py
130 2.890120 5 C s 45 -2.290201 2 C py
Vector 58 Occ=0.000000D+00 E= 9.451128D-02
MO Center= -2.4D-01, 6.8D-01, 4.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.038817 2 C s 102 9.774279 4 C px
101 -9.334038 4 C s 72 8.647348 3 C s
73 8.516198 3 C px 130 -7.763979 5 C s
132 -5.016643 5 C py 343 -4.398464 14 H s
74 3.356233 3 C py 45 3.127776 2 C py
Vector 59 Occ=0.000000D+00 E= 9.787377D-02
MO Center= -6.5D-01, 7.2D-01, -2.3D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.675822 2 C s 46 -2.665535 2 C pz
217 -2.400574 8 N s 101 -2.211936 4 C s
133 2.092349 5 C pz 72 2.010299 3 C s
102 1.969804 4 C px 191 1.789782 7 C pz
162 -1.768042 6 C pz 74 1.724966 3 C py
Vector 60 Occ=0.000000D+00 E= 1.031808D-01
MO Center= 3.1D-01, 8.7D-01, -1.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.258324 4 C s 217 7.872967 8 N s
131 6.281165 5 C px 72 6.210373 3 C s
43 -5.442168 2 C s 74 -5.302489 3 C py
44 -5.195698 2 C px 159 -5.065908 6 C s
333 4.605126 13 H s 130 -4.431744 5 C s
Vector 61 Occ=0.000000D+00 E= 1.068977D-01
MO Center= -4.5D-01, 1.9D-02, 3.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.110583 3 C s 101 9.138329 4 C s
130 -7.392109 5 C s 132 -6.336019 5 C py
43 -5.386184 2 C s 45 -5.025042 2 C py
159 -4.792451 6 C s 74 -4.292071 3 C py
103 -4.156170 4 C py 333 3.971972 13 H s
Vector 62 Occ=0.000000D+00 E= 1.135989D-01
MO Center= -5.2D-02, 4.9D-01, -1.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.778175 3 C s 101 5.501357 4 C s
43 -4.594866 2 C s 45 -4.134734 2 C py
130 -3.953861 5 C s 133 -3.344075 5 C pz
132 -2.537679 5 C py 73 -2.362397 3 C px
103 -2.160649 4 C py 104 2.104305 4 C pz
Vector 63 Occ=0.000000D+00 E= 1.152971D-01
MO Center= -4.0D-01, 4.5D-01, 9.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.253384 2 C s 162 3.104907 6 C pz
101 -2.893485 4 C s 75 2.795501 3 C pz
73 2.492069 3 C px 104 -2.200187 4 C pz
46 -2.158391 2 C pz 102 1.980414 4 C px
45 1.745308 2 C py 130 -1.504683 5 C s
Vector 64 Occ=0.000000D+00 E= 1.206901D-01
MO Center= -8.7D-01, 9.2D-01, 1.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.482773 4 C s 72 16.873212 3 C s
43 -16.750449 2 C s 45 -11.578080 2 C py
103 -10.533291 4 C py 130 -9.605980 5 C s
73 -8.070502 3 C px 188 -7.917221 7 C s
343 7.537336 14 H s 159 -6.935074 6 C s
Vector 65 Occ=0.000000D+00 E= 1.231723D-01
MO Center= -1.0D+00, 1.3D-02, 1.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -22.502371 4 C s 43 22.203388 2 C s
73 11.812428 3 C px 45 9.974929 2 C py
74 8.414001 3 C py 190 -7.764273 7 C py
353 -7.716076 15 H s 217 6.940181 8 N s
102 5.997503 4 C px 103 -5.847936 4 C py
Vector 66 Occ=0.000000D+00 E= 1.308204D-01
MO Center= 8.5D-02, 7.7D-01, -4.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.761461 4 C s 72 17.648546 3 C s
130 -12.454343 5 C s 43 -11.550115 2 C s
132 -11.557559 5 C py 159 -8.548692 6 C s
74 -7.361994 3 C py 102 6.071209 4 C px
188 -5.789747 7 C s 161 4.148006 6 C py
Vector 67 Occ=0.000000D+00 E= 1.431336D-01
MO Center= 1.9D-01, 2.6D-01, 1.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.403182 3 C s 102 14.257644 4 C px
130 -11.065596 5 C s 132 -9.893319 5 C py
131 -8.605212 5 C px 343 -7.786056 14 H s
189 -5.368289 7 C px 353 -5.184366 15 H s
190 -4.861215 7 C py 73 4.353279 3 C px
Vector 68 Occ=0.000000D+00 E= 1.470007D-01
MO Center= 7.9D-02, 2.0D-01, 1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.708305 3 C s 132 -10.325743 5 C py
130 -9.532405 5 C s 162 -7.871560 6 C pz
101 7.681192 4 C s 275 -6.482987 10 O s
159 -6.162077 6 C s 246 5.678010 9 O s
220 5.302527 8 N pz 102 5.264876 4 C px
Vector 69 Occ=0.000000D+00 E= 1.586940D-01
MO Center= -2.0D-01, 1.2D-01, 4.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.208321 3 C s 130 -15.517343 5 C s
132 -12.765245 5 C py 102 12.047280 4 C px
159 -8.498646 6 C s 75 -5.459325 3 C pz
46 5.393291 2 C pz 73 5.343920 3 C px
133 -5.250622 5 C pz 191 -5.084619 7 C pz
Vector 70 Occ=0.000000D+00 E= 1.648486D-01
MO Center= -3.3D-01, 4.9D-01, -1.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 35.515390 3 C s 130 -24.867390 5 C s
102 19.084633 4 C px 132 -17.463405 5 C py
159 -13.083281 6 C s 217 10.569967 8 N s
103 -7.758863 4 C py 188 -7.144554 7 C s
101 6.902107 4 C s 161 6.688503 6 C py
Vector 71 Occ=0.000000D+00 E= 1.687623D-01
MO Center= -4.8D-01, 3.9D-01, -8.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.621476 3 C s 130 -25.055463 5 C s
102 18.193131 4 C px 132 -16.831648 5 C py
73 13.643020 3 C px 159 -13.286920 6 C s
44 -10.029928 2 C px 160 -9.513031 6 C px
103 -8.376547 4 C py 43 7.615847 2 C s
Vector 72 Occ=0.000000D+00 E= 1.728334D-01
MO Center= -1.8D-02, -1.5D-01, -1.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.859701 2 C s 72 21.272196 3 C s
73 18.335936 3 C px 130 -17.008699 5 C s
101 -16.126047 4 C s 217 -15.230064 8 N s
102 14.333307 4 C px 103 -9.201417 4 C py
161 -7.766823 6 C py 45 7.557763 2 C py
Vector 73 Occ=0.000000D+00 E= 1.793191D-01
MO Center= -7.8D-01, 7.4D-01, 4.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.699317 3 C s 130 -22.562350 5 C s
101 19.172837 4 C s 132 -16.345410 5 C py
159 -14.006990 6 C s 43 -10.830917 2 C s
188 -10.822476 7 C s 102 10.660302 4 C px
44 -10.198479 2 C px 217 8.856867 8 N s
Vector 74 Occ=0.000000D+00 E= 1.854289D-01
MO Center= -1.8D-01, 4.6D-01, -5.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.312769 4 C s 43 -18.866129 2 C s
73 -16.143113 3 C px 217 -12.711960 8 N s
130 11.668049 5 C s 102 -9.605126 4 C px
161 -9.124298 6 C py 72 -8.997490 3 C s
132 7.071231 5 C py 45 -6.845624 2 C py
Vector 75 Occ=0.000000D+00 E= 1.868280D-01
MO Center= 7.3D-03, 3.1D-01, 1.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 58.516475 4 C s 43 -48.542403 2 C s
45 -25.493898 2 C py 73 -22.768851 3 C px
72 21.044245 3 C s 74 -15.000586 3 C py
102 -13.596092 4 C px 159 -11.255643 6 C s
188 -11.114037 7 C s 131 10.979892 5 C px
Vector 76 Occ=0.000000D+00 E= 1.984715D-01
MO Center= 1.8D-01, 5.6D-02, -3.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.969708 2 C s 217 -10.638521 8 N s
101 -10.120828 4 C s 102 9.881007 4 C px
73 8.621431 3 C px 72 7.669077 3 C s
161 -6.374293 6 C py 130 -6.124400 5 C s
74 4.957617 3 C py 275 4.013781 10 O s
Vector 77 Occ=0.000000D+00 E= 2.070812D-01
MO Center= -1.5D-01, -4.2D-01, 1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.258003 4 C s 43 -15.584219 2 C s
74 -8.859543 3 C py 72 8.688048 3 C s
45 -7.193914 2 C py 159 -5.883628 6 C s
130 -5.838324 5 C s 188 -5.309854 7 C s
73 -4.865777 3 C px 44 -4.820234 2 C px
Vector 78 Occ=0.000000D+00 E= 2.092316D-01
MO Center= 5.3D-01, 1.8D-01, 2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.417447 3 C s 130 -15.115627 5 C s
217 -13.189577 8 N s 132 -11.014648 5 C py
102 8.833098 4 C px 103 -8.664632 4 C py
101 6.820721 4 C s 159 -6.582246 6 C s
161 -5.412223 6 C py 188 -5.383759 7 C s
Vector 79 Occ=0.000000D+00 E= 2.179089D-01
MO Center= 9.9D-02, 7.1D-01, 2.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 44.327336 3 C s 130 -32.544165 5 C s
102 26.323661 4 C px 43 18.181451 2 C s
132 -16.967460 5 C py 103 -15.387221 4 C py
73 15.070673 3 C px 159 -13.841299 6 C s
74 13.007863 3 C py 101 -9.881898 4 C s
Vector 80 Occ=0.000000D+00 E= 2.295168D-01
MO Center= -7.4D-01, 7.1D-02, 3.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.285001 4 C s 43 -14.964904 2 C s
72 13.596243 3 C s 132 -11.058844 5 C py
73 -8.318428 3 C px 189 8.203304 7 C px
45 -6.395648 2 C py 44 -6.203853 2 C px
130 -6.000099 5 C s 161 5.877996 6 C py
Vector 81 Occ=0.000000D+00 E= 2.393666D-01
MO Center= -9.3D-01, 5.6D-01, -2.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 20.142164 4 C px 72 19.510937 3 C s
43 18.598388 2 C s 130 -16.959685 5 C s
73 16.100355 3 C px 132 -12.847344 5 C py
101 -11.184033 4 C s 343 -6.502979 14 H s
45 5.778117 2 C py 217 -5.652426 8 N s
Vector 82 Occ=0.000000D+00 E= 2.477310D-01
MO Center= -3.7D-01, -3.6D-01, -4.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 10.332965 6 C px 44 8.733360 2 C px
218 -8.690807 8 N px 72 -7.375619 3 C s
103 7.365390 4 C py 246 7.396510 9 O s
189 -7.156389 7 C px 74 -6.587311 3 C py
190 6.596199 7 C py 161 -5.783205 6 C py
Vector 83 Occ=0.000000D+00 E= 2.482806D-01
MO Center= -6.9D-01, 1.1D-01, 2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 38.275551 3 C s 43 37.106551 2 C s
102 29.521790 4 C px 130 -28.493901 5 C s
101 -28.226840 4 C s 73 27.508782 3 C px
132 -19.349404 5 C py 103 -14.970261 4 C py
74 13.351528 3 C py 190 -11.744594 7 C py
Vector 84 Occ=0.000000D+00 E= 2.543892D-01
MO Center= -2.7D-01, 8.6D-01, -1.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.550521 2 C s 102 25.733909 4 C px
73 25.500795 3 C px 101 -24.575242 4 C s
72 23.515635 3 C s 130 -22.661227 5 C s
45 10.106115 2 C py 132 -9.961259 5 C py
103 -7.156145 4 C py 74 6.652288 3 C py
Vector 85 Occ=0.000000D+00 E= 2.606109D-01
MO Center= -7.7D-02, 4.5D-01, -1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 55.353299 3 C s 130 -36.282107 5 C s
101 30.517953 4 C s 132 -29.707890 5 C py
102 21.247057 4 C px 159 -21.171280 6 C s
45 -14.703339 2 C py 188 -14.152513 7 C s
43 -13.372954 2 C s 160 -10.434219 6 C px
Vector 86 Occ=0.000000D+00 E= 2.707457D-01
MO Center= 9.8D-01, 4.6D-01, -3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 6.231252 5 C pz 162 -4.990671 6 C pz
46 -3.949875 2 C pz 191 3.517513 7 C pz
44 3.407911 2 C px 104 -3.422774 4 C pz
217 2.969382 8 N s 72 2.802695 3 C s
75 2.535793 3 C pz 132 -2.524785 5 C py
Vector 87 Occ=0.000000D+00 E= 2.740975D-01
MO Center= 1.0D+00, -7.6D-01, 2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.883933 2 C s 101 -25.978582 4 C s
102 19.001839 4 C px 73 18.042377 3 C px
72 16.847013 3 C s 130 -16.917752 5 C s
217 10.996139 8 N s 74 9.540853 3 C py
103 -8.524099 4 C py 45 8.440778 2 C py
Vector 88 Occ=0.000000D+00 E= 2.861831D-01
MO Center= 2.2D-01, -6.0D-01, 3.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -13.222436 4 C s 43 12.537227 2 C s
74 10.972983 3 C py 217 -6.875451 8 N s
219 -6.784087 8 N py 102 6.387327 4 C px
162 -5.784952 6 C pz 246 5.687365 9 O s
333 -5.133286 13 H s 220 5.010040 8 N pz
Vector 89 Occ=0.000000D+00 E= 2.913028D-01
MO Center= 1.8D-01, 6.5D-01, -4.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 12.708217 4 C py 343 -8.725285 14 H s
102 6.824107 4 C px 161 6.085937 6 C py
44 5.216545 2 C px 162 5.021084 6 C pz
188 4.818615 7 C s 43 4.614673 2 C s
97 4.504448 4 C s 131 -4.266645 5 C px
Vector 90 Occ=0.000000D+00 E= 2.967324D-01
MO Center= -2.0D-01, -9.6D-02, -1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -11.098852 3 C s 45 10.749170 2 C py
190 -10.278416 7 C py 103 9.812777 4 C py
43 8.526251 2 C s 101 -8.356940 4 C s
74 -7.623169 3 C py 130 6.408073 5 C s
161 6.339354 6 C py 333 5.827522 13 H s
Vector 91 Occ=0.000000D+00 E= 2.978543D-01
MO Center= -4.1D-01, 4.4D-01, 2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.680002 4 C s 43 -24.785049 2 C s
72 24.117212 3 C s 130 -16.358137 5 C s
45 -16.239179 2 C py 132 -13.286656 5 C py
159 -12.012605 6 C s 188 -11.296659 7 C s
189 7.097434 7 C px 44 -6.461905 2 C px
Vector 92 Occ=0.000000D+00 E= 3.075903D-01
MO Center= 4.2D-01, -6.4D-01, -3.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.386083 2 C s 101 -17.938237 4 C s
73 16.168967 3 C px 102 15.533289 4 C px
72 15.395495 3 C s 130 -11.470871 5 C s
132 -9.657455 5 C py 190 -9.525933 7 C py
45 9.088065 2 C py 103 -7.452065 4 C py
Vector 93 Occ=0.000000D+00 E= 3.148995D-01
MO Center= 1.6D-01, -2.1D-01, -1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.002333 3 C s 101 23.614656 4 C s
130 -23.376813 5 C s 132 -17.162325 5 C py
159 -16.097589 6 C s 160 -14.528840 6 C px
43 -12.424390 2 C s 74 -12.078797 3 C py
189 11.771605 7 C px 44 -10.166273 2 C px
Vector 94 Occ=0.000000D+00 E= 3.207097D-01
MO Center= -4.4D-02, -3.6D-01, 1.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.974366 2 C s 101 -16.739466 4 C s
73 10.623385 3 C px 45 9.768713 2 C py
102 6.660375 4 C px 14 -5.354281 1 O s
130 -5.317483 5 C s 103 4.779899 4 C py
353 4.421927 15 H s 131 4.329463 5 C px
Vector 95 Occ=0.000000D+00 E= 3.271350D-01
MO Center= 1.3D+00, -4.8D-01, -9.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.484249 3 C s 132 -19.812733 5 C py
130 -18.024399 5 C s 102 13.300168 4 C px
159 -11.197029 6 C s 161 10.227400 6 C py
73 9.286765 3 C px 190 -7.006965 7 C py
131 6.710070 5 C px 304 -6.727425 11 O s
Vector 96 Occ=0.000000D+00 E= 3.299251D-01
MO Center= -1.1D+00, -3.9D-01, 8.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.947559 1 O s 43 -5.822468 2 C s
219 -4.910811 8 N py 73 -4.033584 3 C px
155 3.990632 6 C s 304 3.990474 11 O s
101 3.820704 4 C s 44 3.262210 2 C px
218 2.803360 8 N px 189 2.445495 7 C px
Vector 97 Occ=0.000000D+00 E= 3.478744D-01
MO Center= 4.1D-01, -2.4D-01, -1.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.937618 2 C s 101 -21.342366 4 C s
102 17.795933 4 C px 73 12.762158 3 C px
72 11.220154 3 C s 189 -10.842502 7 C px
131 -10.668943 5 C px 130 -10.083170 5 C s
160 9.986127 6 C px 132 -8.640732 5 C py
Vector 98 Occ=0.000000D+00 E= 3.497906D-01
MO Center= -2.6D-01, -8.4D-01, 3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 37.859370 3 C s 101 34.688448 4 C s
130 -23.821638 5 C s 43 -23.357468 2 C s
132 -16.939590 5 C py 159 -16.337728 6 C s
45 -15.429710 2 C py 188 -11.613225 7 C s
103 -9.317274 4 C py 160 -7.466756 6 C px
Vector 99 Occ=0.000000D+00 E= 3.545987D-01
MO Center= -2.2D-01, -5.1D-01, 4.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 39.645788 3 C s 130 -26.968410 5 C s
132 -21.637213 5 C py 101 19.752330 4 C s
102 15.887320 4 C px 159 -14.851149 6 C s
189 13.038471 7 C px 160 -11.554095 6 C px
188 -9.195552 7 C s 44 -8.770965 2 C px
Vector 100 Occ=0.000000D+00 E= 3.625781D-01
MO Center= 1.2D+00, -8.6D-01, -3.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.680485 2 C s 72 11.918869 3 C s
102 11.001454 4 C px 73 9.970809 3 C px
101 -9.498982 4 C s 130 -9.111283 5 C s
217 -8.495035 8 N s 132 -5.780213 5 C py
45 5.499808 2 C py 218 -5.428893 8 N px
Vector 101 Occ=0.000000D+00 E= 3.851475D-01
MO Center= 7.6D-01, 1.0D-01, -4.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.728040 2 C s 72 22.149441 3 C s
101 -19.673280 4 C s 130 -19.246371 5 C s
102 18.672147 4 C px 73 18.114106 3 C px
217 -14.264270 8 N s 304 10.266731 11 O s
132 -9.969953 5 C py 275 9.582480 10 O s
Vector 102 Occ=0.000000D+00 E= 3.870648D-01
MO Center= -7.4D-01, -1.9D-01, 9.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.526358 3 C s 217 22.375424 8 N s
130 -21.575734 5 C s 73 16.516993 3 C px
160 -16.385374 6 C px 44 -15.306975 2 C px
132 -14.497831 5 C py 102 14.409052 4 C px
43 13.835280 2 C s 189 13.866549 7 C px
Vector 103 Occ=0.000000D+00 E= 4.104358D-01
MO Center= -2.0D-01, 1.2D+00, 1.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.255288 3 C s 101 17.760299 4 C s
217 15.430257 8 N s 43 -12.724144 2 C s
130 -11.166200 5 C s 132 -10.196894 5 C py
275 -7.960943 10 O s 159 -7.920778 6 C s
45 -7.530251 2 C py 188 -6.585958 7 C s
Vector 104 Occ=0.000000D+00 E= 4.292985D-01
MO Center= -1.3D-02, 3.2D-01, -4.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 27.938917 8 N s 161 13.229182 6 C py
160 -10.985240 6 C px 246 -10.999427 9 O s
159 -7.313931 6 C s 130 -6.944295 5 C s
275 -6.953252 10 O s 184 -6.555588 7 C s
132 -6.356059 5 C py 72 5.947270 3 C s
Vector 105 Occ=0.000000D+00 E= 4.332766D-01
MO Center= -8.6D-01, 1.0D+00, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.172632 3 C s 43 -9.012932 2 C s
101 8.962064 4 C s 45 -7.916343 2 C py
130 -7.828949 5 C s 44 7.444008 2 C px
73 -7.201016 3 C px 103 -7.231129 4 C py
68 -7.126335 3 C s 14 6.688220 1 O s
Vector 106 Occ=0.000000D+00 E= 4.397137D-01
MO Center= -3.4D-01, 1.0D+00, 1.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 9.849743 8 N s 246 -6.818002 9 O s
160 -6.577989 6 C px 161 5.833300 6 C py
101 4.941596 4 C s 190 -4.949277 7 C py
218 4.908806 8 N px 44 -3.992259 2 C px
72 3.942589 3 C s 189 3.806401 7 C px
Vector 107 Occ=0.000000D+00 E= 4.459177D-01
MO Center= -3.5D-01, 8.7D-01, 1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.604849 4 C s 304 8.426791 11 O s
184 7.340371 7 C s 246 7.303022 9 O s
74 -7.202566 3 C py 97 -6.768892 4 C s
72 6.670530 3 C s 43 -6.591515 2 C s
130 -6.458885 5 C s 188 -6.130288 7 C s
Vector 108 Occ=0.000000D+00 E= 4.643710D-01
MO Center= 4.2D-01, 4.5D-01, -5.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.923259 4 C s 43 -14.218838 2 C s
72 13.614933 3 C s 217 8.680981 8 N s
45 -8.178031 2 C py 132 -8.136785 5 C py
130 -6.977782 5 C s 159 -6.117613 6 C s
73 -5.905053 3 C px 161 4.875933 6 C py
Vector 109 Occ=0.000000D+00 E= 4.683672D-01
MO Center= 4.7D-01, -1.3D+00, -2.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -20.526650 10 O s 246 19.940423 9 O s
72 13.597612 3 C s 218 -13.266714 8 N px
220 11.191048 8 N pz 132 -8.502268 5 C py
219 -7.202184 8 N py 102 5.824214 4 C px
130 -5.802799 5 C s 184 -5.553735 7 C s
Vector 110 Occ=0.000000D+00 E= 4.702935D-01
MO Center= -2.7D-01, 1.1D+00, 8.5D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 10.296545 9 O s 275 -8.440690 10 O s
218 -7.502670 8 N px 220 5.635430 8 N pz
189 -4.332651 7 C px 162 -4.193586 6 C pz
160 3.977237 6 C px 44 3.419963 2 C px
219 -2.978060 8 N py 217 -2.832076 8 N s
Vector 111 Occ=0.000000D+00 E= 4.878497D-01
MO Center= -1.2D+00, 8.2D-01, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.980396 3 C s 130 -23.049180 5 C s
102 17.389879 4 C px 132 -16.819825 5 C py
73 11.076092 3 C px 159 -11.068419 6 C s
44 -6.935262 2 C px 14 -6.742417 1 O s
101 6.580598 4 C s 188 -6.602067 7 C s
Vector 112 Occ=0.000000D+00 E= 4.974573D-01
MO Center= -2.9D-01, 3.0D-01, -1.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.853945 3 C s 101 13.795736 4 C s
130 -10.635311 5 C s 43 -9.471035 2 C s
132 -9.321826 5 C py 155 -8.542314 6 C s
159 -6.982554 6 C s 188 -5.745671 7 C s
45 -5.461004 2 C py 189 4.854288 7 C px
Vector 113 Occ=0.000000D+00 E= 5.042495D-01
MO Center= -2.4D-01, 9.5D-01, 1.6D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.019363 3 C s 101 9.767075 4 C s
217 9.011757 8 N s 130 -8.576747 5 C s
132 -8.365249 5 C py 43 -7.317290 2 C s
159 -7.074899 6 C s 155 -6.906890 6 C s
161 5.727726 6 C py 188 -5.374937 7 C s
Vector 114 Occ=0.000000D+00 E= 5.126183D-01
MO Center= -2.3D-01, 1.0D+00, -4.2D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.888051 2 C s 101 -13.981699 4 C s
73 8.136424 3 C px 102 8.152742 4 C px
39 7.398811 2 C s 74 6.714904 3 C py
45 6.350522 2 C py 126 -6.380611 5 C s
72 6.240708 3 C s 130 -5.077883 5 C s
Vector 115 Occ=0.000000D+00 E= 5.170637D-01
MO Center= 5.4D-01, 8.9D-01, 8.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.674151 2 C s 101 -28.680096 4 C s
73 15.403984 3 C px 102 13.111703 4 C px
45 11.930276 2 C py 74 10.789342 3 C py
126 -7.557251 5 C s 155 6.864756 6 C s
130 -5.955014 5 C s 103 -5.803303 4 C py
Vector 116 Occ=0.000000D+00 E= 5.239961D-01
MO Center= -1.5D+00, 6.9D-01, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.039932 3 C s 130 -25.654256 5 C s
102 20.700381 4 C px 132 -17.064283 5 C py
73 16.294000 3 C px 43 14.424155 2 C s
159 -11.433613 6 C s 103 -9.175974 4 C py
101 -8.589172 4 C s 126 -7.322447 5 C s
Vector 117 Occ=0.000000D+00 E= 5.400934D-01
MO Center= -5.0D-01, 7.1D-01, 8.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.979737 3 C s 130 -24.122367 5 C s
102 16.566992 4 C px 73 14.932625 3 C px
132 -14.598445 5 C py 159 -11.910137 6 C s
43 11.125401 2 C s 126 8.517136 5 C s
103 -8.438541 4 C py 68 -7.294155 3 C s
Vector 118 Occ=0.000000D+00 E= 5.478109D-01
MO Center= -8.0D-01, 1.0D+00, 1.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 11.080831 4 C px 43 8.714204 2 C s
72 8.185824 3 C s 132 -7.607783 5 C py
130 -6.610746 5 C s 161 6.066449 6 C py
101 -5.736198 4 C s 39 -5.567282 2 C s
73 4.795594 3 C px 343 -4.228508 14 H s
Vector 119 Occ=0.000000D+00 E= 5.537730D-01
MO Center= -1.2D-01, 1.1D+00, -2.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 12.138471 4 C px 43 10.735701 2 C s
101 -8.037341 4 C s 217 7.752627 8 N s
132 -7.352562 5 C py 72 7.009697 3 C s
161 6.518050 6 C py 130 -6.105283 5 C s
39 -5.673787 2 C s 73 5.134109 3 C px
Vector 120 Occ=0.000000D+00 E= 5.680356D-01
MO Center= -4.3D-01, 1.2D+00, 2.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.200348 8 N s 101 -4.289677 4 C s
155 -4.206283 6 C s 43 4.083156 2 C s
97 3.637427 4 C s 161 3.606585 6 C py
246 -2.897167 9 O s 45 2.839567 2 C py
103 2.522076 4 C py 104 -2.408842 4 C pz
Vector 121 Occ=0.000000D+00 E= 5.802783D-01
MO Center= -3.0D-01, 4.5D-01, 1.9D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.251629 8 N s 68 7.749455 3 C s
39 -6.702409 2 C s 246 -5.436663 9 O s
161 4.985164 6 C py 74 3.573017 3 C py
101 -2.893936 4 C s 160 -2.687568 6 C px
185 -2.443336 7 C px 332 -2.235379 13 H s
Vector 122 Occ=0.000000D+00 E= 5.911502D-01
MO Center= -1.0D-01, 1.4D+00, 4.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.014448 4 C s 43 -12.839588 2 C s
74 -10.774481 3 C py 103 9.618158 4 C py
97 7.930912 4 C s 68 -7.628630 3 C s
132 -7.529138 5 C py 126 -6.765312 5 C s
73 -6.661309 3 C px 342 -6.180929 14 H s
Vector 123 Occ=0.000000D+00 E= 5.934640D-01
MO Center= -4.9D-01, 7.9D-01, -1.6D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.816222 2 C s 101 -13.254310 4 C s
73 11.725997 3 C px 45 8.221607 2 C py
190 -7.242355 7 C py 68 -6.676808 3 C s
184 5.929883 7 C s 102 5.105919 4 C px
130 -4.507479 5 C s 189 -4.189421 7 C px
Vector 124 Occ=0.000000D+00 E= 6.069264D-01
MO Center= -6.1D-01, 9.3D-01, 2.6D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -22.579150 4 C s 43 22.376720 2 C s
73 13.310275 3 C px 45 12.224888 2 C py
97 11.765458 4 C s 102 9.381308 4 C px
184 8.707832 7 C s 189 -7.251766 7 C px
68 -6.361538 3 C s 39 -5.463227 2 C s
Vector 125 Occ=0.000000D+00 E= 6.171827D-01
MO Center= -5.2D-01, 1.2D+00, 5.0D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.900762 3 C s 102 15.015187 4 C px
43 13.785285 2 C s 130 -12.910920 5 C s
97 12.531429 4 C s 101 -10.536935 4 C s
74 9.443915 3 C py 132 -8.200216 5 C py
73 6.884516 3 C px 190 5.812641 7 C py
Vector 126 Occ=0.000000D+00 E= 6.242382D-01
MO Center= -3.7D-01, 1.0D+00, 3.5D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.645612 5 C s 39 12.144696 2 C s
217 9.515791 8 N s 155 -8.487589 6 C s
43 6.630463 2 C s 68 -5.997493 3 C s
101 -5.796379 4 C s 304 -4.985892 11 O s
102 4.696078 4 C px 246 -4.608846 9 O s
Vector 127 Occ=0.000000D+00 E= 6.264692D-01
MO Center= -6.2D-01, 7.4D-01, 1.3D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.976973 5 C s 39 8.403505 2 C s
72 7.344630 3 C s 68 -6.483277 3 C s
155 -6.430937 6 C s 217 5.671395 8 N s
43 5.002981 2 C s 275 -4.950540 10 O s
130 -4.760026 5 C s 103 -4.594216 4 C py
Vector 128 Occ=0.000000D+00 E= 6.433802D-01
MO Center= -2.8D-01, 6.7D-01, 9.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.718929 2 C s 101 -9.438576 4 C s
39 8.319874 2 C s 45 8.329476 2 C py
103 7.470697 4 C py 190 -6.807223 7 C py
102 6.506485 4 C px 161 6.115658 6 C py
131 -5.784149 5 C px 72 -5.753975 3 C s
Vector 129 Occ=0.000000D+00 E= 6.444354D-01
MO Center= -7.5D-01, 2.5D-01, -9.5D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.655260 6 C s 68 -4.717255 3 C s
184 4.627636 7 C s 213 -4.006843 8 N s
128 3.782649 5 C py 217 -3.740976 8 N s
97 -3.620510 4 C s 39 -3.597140 2 C s
185 -3.275674 7 C px 41 3.162921 2 C py
Vector 130 Occ=0.000000D+00 E= 6.690676D-01
MO Center= -5.6D-01, 1.3D-01, 1.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.972315 8 N s 155 -7.766265 6 C s
72 7.201615 3 C s 39 5.796913 2 C s
130 -4.987231 5 C s 132 -4.851185 5 C py
102 4.526389 4 C px 161 4.172102 6 C py
275 -4.175771 10 O s 185 3.312765 7 C px
Vector 131 Occ=0.000000D+00 E= 6.866870D-01
MO Center= 1.3D+00, 1.8D-01, -7.9D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.655182 8 N s 217 -4.546039 8 N s
101 3.991634 4 C s 126 3.793374 5 C s
97 -3.518676 4 C s 161 -3.168401 6 C py
184 -2.594930 7 C s 43 -2.190698 2 C s
72 2.141443 3 C s 209 -1.845300 8 N s
Vector 132 Occ=0.000000D+00 E= 6.894339D-01
MO Center= 1.5D-01, 6.6D-01, 4.4D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.651642 5 C s 43 -12.524531 2 C s
72 -12.127252 3 C s 97 -12.151734 4 C s
68 11.670944 3 C s 101 10.529032 4 C s
130 8.590318 5 C s 102 -8.540674 4 C px
73 -7.969710 3 C px 39 -7.522302 2 C s
Vector 133 Occ=0.000000D+00 E= 7.062370D-01
MO Center= -3.1D-01, 5.4D-01, 3.7D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -10.770136 7 C s 39 9.882402 2 C s
155 9.446294 6 C s 72 -8.729801 3 C s
130 7.376152 5 C s 101 -7.006424 4 C s
132 5.262426 5 C py 43 5.079246 2 C s
213 -4.635449 8 N s 97 4.551552 4 C s
Vector 134 Occ=0.000000D+00 E= 7.161979D-01
MO Center= -2.9D-01, -5.0D-01, -1.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.289330 6 C s 184 -9.764082 7 C s
39 8.056660 2 C s 213 7.600539 8 N s
101 6.687071 4 C s 217 -5.029238 8 N s
43 -4.552341 2 C s 73 -3.855577 3 C px
185 -3.656558 7 C px 68 -3.495828 3 C s
Vector 135 Occ=0.000000D+00 E= 7.328613D-01
MO Center= -6.0D-01, 5.9D-01, -4.4D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.256877 4 C s 43 -2.612732 2 C s
39 1.772250 2 C s 73 -1.749256 3 C px
45 -1.460210 2 C py 184 -1.378667 7 C s
187 1.381209 7 C pz 246 1.346831 9 O s
275 -1.342204 10 O s 155 1.296992 6 C s
Vector 136 Occ=0.000000D+00 E= 7.438663D-01
MO Center= -1.1D+00, 8.6D-01, 3.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.379499 4 C s 184 -7.347334 7 C s
43 -6.418195 2 C s 155 5.975704 6 C s
39 5.410656 2 C s 73 -3.336291 3 C px
45 -3.311607 2 C py 185 -2.854717 7 C px
74 -2.713314 3 C py 102 -2.637630 4 C px
Vector 137 Occ=0.000000D+00 E= 7.637016D-01
MO Center= -9.0D-02, 2.0D-01, 5.1D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.192770 7 C s 39 6.594034 2 C s
213 -5.323544 8 N s 155 4.506533 6 C s
101 3.918595 4 C s 43 -3.761063 2 C s
156 -3.404463 6 C px 74 -2.958005 3 C py
128 -2.875007 5 C py 14 -2.802095 1 O s
Vector 138 Occ=0.000000D+00 E= 7.765501D-01
MO Center= -6.3D-01, 1.3D+00, 1.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.113174 2 C py 128 -8.863266 5 C py
69 8.180202 3 C px 184 7.047316 7 C s
98 6.879686 4 C px 68 -6.298678 3 C s
185 -6.236483 7 C px 70 6.072024 3 C py
99 -5.896316 4 C py 156 -5.510341 6 C px
Vector 139 Occ=0.000000D+00 E= 7.895068D-01
MO Center= 5.0D-02, 6.0D-01, -3.7D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.661277 7 C s 41 7.409281 2 C py
72 -7.219945 3 C s 157 -5.540612 6 C py
155 -5.283912 6 C s 132 5.086052 5 C py
126 4.834900 5 C s 102 -4.652832 4 C px
130 4.551596 5 C s 69 4.220689 3 C px
Vector 140 Occ=0.000000D+00 E= 8.029049D-01
MO Center= 2.7D-01, 3.6D-01, 2.4D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.622343 3 C s 130 -9.699486 5 C s
68 -7.120264 3 C s 102 7.105032 4 C px
132 -6.884637 5 C py 155 5.451622 6 C s
101 5.128649 4 C s 159 -4.959300 6 C s
14 4.066024 1 O s 103 -4.078248 4 C py
Vector 141 Occ=0.000000D+00 E= 8.108780D-01
MO Center= -6.0D-02, -4.9D-01, -1.4D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.485129 8 N s 72 -6.369607 3 C s
126 -6.121118 5 C s 41 -4.667264 2 C py
184 -4.583101 7 C s 155 -4.533702 6 C s
130 4.406197 5 C s 157 4.303872 6 C py
102 -4.138594 4 C px 68 4.071188 3 C s
Vector 142 Occ=0.000000D+00 E= 8.250830D-01
MO Center= 3.4D-01, -4.1D-01, 1.7D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.492206 5 C s 72 -6.618665 3 C s
157 -6.534166 6 C py 102 -6.252497 4 C px
217 6.164444 8 N s 132 5.946794 5 C py
213 -5.836925 8 N s 41 4.622227 2 C py
39 -4.594704 2 C s 189 4.467074 7 C px
Vector 143 Occ=0.000000D+00 E= 8.532312D-01
MO Center= 8.6D-02, 2.0D-01, -1.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.644445 7 C s 156 11.428683 6 C px
128 8.871901 5 C py 97 -7.851137 4 C s
213 -6.567437 8 N s 185 6.099758 7 C px
72 -5.862228 3 C s 40 -4.842934 2 C px
101 -4.319776 4 C s 98 -4.292654 4 C px
Vector 144 Occ=0.000000D+00 E= 8.699340D-01
MO Center= 7.0D-02, 3.1D-01, -3.2D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.693739 3 C s 130 -11.598646 5 C s
132 -9.265148 5 C py 159 -6.628431 6 C s
101 6.417621 4 C s 102 6.385789 4 C px
217 4.863735 8 N s 127 -4.816693 5 C px
157 -4.826755 6 C py 126 4.786446 5 C s
Vector 145 Occ=0.000000D+00 E= 8.767071D-01
MO Center= -2.3D-01, -3.6D-01, 5.2D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.591895 8 N s 189 -6.239897 7 C px
275 -5.921489 10 O s 73 -5.804223 3 C px
184 -5.337848 7 C s 43 -5.101009 2 C s
44 4.860698 2 C px 160 4.541748 6 C px
130 4.441622 5 C s 72 -4.412596 3 C s
Vector 146 Occ=0.000000D+00 E= 9.039499D-01
MO Center= -1.1D-01, 3.1D-01, 1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.765635 7 C s 156 7.740527 6 C px
97 -7.594221 4 C s 304 7.282578 11 O s
43 6.691172 2 C s 130 -6.537220 5 C s
72 6.304576 3 C s 102 6.158465 4 C px
127 -6.119963 5 C px 73 5.893010 3 C px
Vector 147 Occ=0.000000D+00 E= 9.134508D-01
MO Center= -2.1D-01, 5.7D-01, 3.4D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.473903 4 C s 72 15.068585 3 C s
43 -12.103388 2 C s 130 -10.457695 5 C s
40 8.102616 2 C px 14 7.592127 1 O s
159 -7.527379 6 C s 132 -7.465120 5 C py
45 -7.173969 2 C py 188 -6.042251 7 C s
Vector 148 Occ=0.000000D+00 E= 9.316068D-01
MO Center= 1.3D-01, 3.5D-02, 1.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.407584 3 C s 155 -7.555689 6 C s
130 -6.871882 5 C s 132 -6.031063 5 C py
128 -5.276467 5 C py 102 5.149521 4 C px
68 -4.423085 3 C s 97 4.195512 4 C s
304 3.931896 11 O s 184 3.500312 7 C s
Vector 149 Occ=0.000000D+00 E= 9.400280D-01
MO Center= -7.9D-01, 7.6D-01, 8.8D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.577273 2 C s 101 -9.155567 4 C s
73 5.597708 3 C px 45 5.471516 2 C py
184 4.940669 7 C s 213 4.935972 8 N s
14 -4.200467 1 O s 40 -3.681407 2 C px
102 3.583351 4 C px 157 3.068945 6 C py
Vector 150 Occ=0.000000D+00 E= 9.690033D-01
MO Center= -1.4D-01, 6.3D-01, 1.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 5.968198 6 C py 213 5.740342 8 N s
68 5.194743 3 C s 101 -4.948144 4 C s
43 4.777396 2 C s 97 -3.915160 4 C s
70 -3.337003 3 C py 304 -3.313658 11 O s
14 -2.912308 1 O s 128 2.870620 5 C py
Vector 151 Occ=0.000000D+00 E= 9.963314D-01
MO Center= -1.6D-01, 8.3D-02, -5.5D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.289483 3 C s 126 6.971331 5 C s
130 -6.773397 5 C s 97 -6.293746 4 C s
68 5.863626 3 C s 157 -5.735060 6 C py
101 5.509039 4 C s 132 -4.633050 5 C py
155 -4.637862 6 C s 39 -4.257720 2 C s
Vector 152 Occ=0.000000D+00 E= 1.017888D+00
MO Center= 9.8D-01, 1.9D-01, -3.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.950372 6 C s 157 6.544034 6 C py
101 6.454577 4 C s 128 6.270183 5 C py
304 -6.009205 11 O s 131 5.496105 5 C px
43 -5.063724 2 C s 126 -4.562330 5 C s
97 -3.783573 4 C s 214 -3.787032 8 N px
Vector 153 Occ=0.000000D+00 E= 1.022230D+00
MO Center= -1.2D+00, 4.9D-01, 2.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.211203 2 C s 68 -5.958855 3 C s
97 4.529404 4 C s 14 -4.366643 1 O s
70 4.169561 3 C py 157 -4.178566 6 C py
44 -3.981146 2 C px 156 -3.715013 6 C px
155 3.414159 6 C s 185 -3.188659 7 C px
Vector 154 Occ=0.000000D+00 E= 1.022517D+00
MO Center= 5.1D-01, -9.0D-01, -7.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -11.388369 6 C s 72 10.910821 3 C s
130 -8.355349 5 C s 68 7.275716 3 C s
97 -7.115776 4 C s 126 6.536217 5 C s
39 -5.804767 2 C s 132 -5.635878 5 C py
102 5.419799 4 C px 304 4.860638 11 O s
Vector 155 Occ=0.000000D+00 E= 1.025507D+00
MO Center= -9.9D-01, 2.5D-02, -1.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.464223 3 C s 97 -11.826512 4 C s
68 10.466146 3 C s 130 -9.709286 5 C s
132 -6.953299 5 C py 102 6.202987 4 C px
14 -5.638198 1 O s 44 -5.372185 2 C px
184 4.375999 7 C s 128 4.092487 5 C py
Vector 156 Occ=0.000000D+00 E= 1.040535D+00
MO Center= 4.3D-01, -1.3D-02, -1.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.079741 3 C s 101 15.555087 4 C s
130 -13.670861 5 C s 184 -11.101240 7 C s
132 -10.773475 5 C py 126 10.372833 5 C s
159 -9.472435 6 C s 43 -9.394549 2 C s
45 -7.525982 2 C py 39 7.425757 2 C s
Vector 157 Occ=0.000000D+00 E= 1.048563D+00
MO Center= 3.5D-01, 9.6D-03, 2.5D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 23.647874 5 C s 97 -22.260774 4 C s
68 20.639276 3 C s 39 -16.428840 2 C s
155 -15.226657 6 C s 184 10.921909 7 C s
99 9.110848 4 C py 127 -8.748241 5 C px
43 -8.116960 2 C s 70 -7.830274 3 C py
Vector 158 Occ=0.000000D+00 E= 1.052816D+00
MO Center= 3.5D-01, -1.9D-02, -2.6D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.456914 3 C s 130 -9.452452 5 C s
132 -8.156501 5 C py 102 7.011024 4 C px
213 5.618376 8 N s 217 5.309075 8 N s
159 -5.165566 6 C s 73 4.381014 3 C px
246 -4.156151 9 O s 157 3.652493 6 C py
Vector 159 Occ=0.000000D+00 E= 1.057695D+00
MO Center= 7.0D-01, -7.0D-01, -2.1D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.852139 2 C s 155 14.469627 6 C s
68 -12.563255 3 C s 72 11.291995 3 C s
184 -10.878769 7 C s 126 -10.488030 5 C s
97 9.757650 4 C s 130 -7.874353 5 C s
159 -6.483033 6 C s 132 -6.038543 5 C py
Vector 160 Occ=0.000000D+00 E= 1.068496D+00
MO Center= -1.4D+00, 1.3D-01, 3.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.404734 6 C s 72 7.099424 3 C s
126 -6.219372 5 C s 130 -4.426387 5 C s
132 -4.197887 5 C py 101 3.280597 4 C s
157 3.017745 6 C py 159 -2.958079 6 C s
128 2.589235 5 C py 156 2.541331 6 C px
Vector 161 Occ=0.000000D+00 E= 1.072263D+00
MO Center= -2.9D-01, 1.2D-01, 1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.236421 2 C s 97 13.778270 4 C s
126 -12.978227 5 C s 184 -11.782822 7 C s
68 -11.556521 3 C s 155 5.717504 6 C s
99 -5.682217 4 C py 186 -5.668976 7 C py
101 5.502283 4 C s 69 -4.490495 3 C px
Vector 162 Occ=0.000000D+00 E= 1.081077D+00
MO Center= 1.3D-02, -3.6D-01, 4.4D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -18.846614 6 C s 126 18.573551 5 C s
184 15.075439 7 C s 39 -11.241428 2 C s
157 -9.508305 6 C py 68 8.867377 3 C s
186 6.685363 7 C py 127 -4.833603 5 C px
72 4.805185 3 C s 128 -4.538822 5 C py
Vector 163 Occ=0.000000D+00 E= 1.092634D+00
MO Center= -7.2D-01, 2.8D-01, -2.5D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.736960 3 C s 39 -8.469441 2 C s
97 -8.282388 4 C s 126 6.712416 5 C s
130 -6.722588 5 C s 101 5.916129 4 C s
132 -4.638496 5 C py 185 -4.222908 7 C px
157 -3.962115 6 C py 186 3.794510 7 C py
Vector 164 Occ=0.000000D+00 E= 1.096427D+00
MO Center= 9.2D-01, -7.3D-01, -1.4D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.558284 10 O s 72 -7.333277 3 C s
217 -5.867587 8 N s 132 4.909811 5 C py
130 4.486611 5 C s 246 -4.184108 9 O s
219 3.946768 8 N py 39 3.781063 2 C s
220 -3.786235 8 N pz 161 -3.504367 6 C py
Vector 165 Occ=0.000000D+00 E= 1.109075D+00
MO Center= -4.8D-01, 3.4D-01, 2.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 19.458746 7 C s 72 11.330232 3 C s
217 -10.320652 8 N s 126 9.876268 5 C s
101 9.246738 4 C s 155 -9.243033 6 C s
186 8.871077 7 C py 97 -8.716119 4 C s
39 -8.670148 2 C s 157 -8.522967 6 C py
Vector 166 Occ=0.000000D+00 E= 1.115404D+00
MO Center= 6.0D-02, 3.9D-01, 7.4D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.107734 5 C s 101 -8.569187 4 C s
43 8.237668 2 C s 73 4.790284 3 C px
39 -4.369384 2 C s 155 -4.173353 6 C s
45 4.146285 2 C py 157 -3.773394 6 C py
128 -3.478196 5 C py 68 3.402489 3 C s
Vector 167 Occ=0.000000D+00 E= 1.127610D+00
MO Center= -9.2D-02, -3.5D-02, -5.7D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 19.768588 7 C s 68 13.663372 3 C s
155 -11.608149 6 C s 39 -10.872760 2 C s
97 -8.157588 4 C s 156 7.460812 6 C px
127 -6.576242 5 C px 217 -6.058383 8 N s
126 5.887058 5 C s 43 5.770667 2 C s
Vector 168 Occ=0.000000D+00 E= 1.132574D+00
MO Center= 3.6D-01, 4.4D-01, -1.4D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -12.845397 4 C s 43 12.136531 2 C s
97 -11.353804 4 C s 68 10.214952 3 C s
217 -8.329096 8 N s 73 6.958694 3 C px
45 5.753805 2 C py 99 5.609019 4 C py
128 5.261616 5 C py 102 5.034570 4 C px
Vector 169 Occ=0.000000D+00 E= 1.150411D+00
MO Center= -2.9D-01, 2.6D-02, -1.1D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.324564 4 C s 184 -10.718036 7 C s
155 7.096520 6 C s 39 -6.229207 2 C s
101 -5.876379 4 C s 43 5.686402 2 C s
185 -5.579881 7 C px 69 -5.016476 3 C px
68 -4.398843 3 C s 10 4.084622 1 O s
Vector 170 Occ=0.000000D+00 E= 1.156164D+00
MO Center= 2.4D-01, -2.2D-01, 6.8D-03, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 14.578504 7 C s 126 13.507793 5 C s
39 -12.455766 2 C s 97 -12.309351 4 C s
217 11.574562 8 N s 155 -11.482759 6 C s
72 9.975638 3 C s 246 -9.576842 9 O s
40 -8.116873 2 C px 130 -8.016819 5 C s
Vector 171 Occ=0.000000D+00 E= 1.163713D+00
MO Center= -5.2D-01, 2.3D-01, 2.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 14.056212 3 C s 184 12.412302 7 C s
97 -11.350670 4 C s 155 -7.802114 6 C s
101 7.036406 4 C s 40 -6.874160 2 C px
43 -5.668591 2 C s 70 -5.378963 3 C py
156 4.490081 6 C px 186 4.233909 7 C py
Vector 172 Occ=0.000000D+00 E= 1.181870D+00
MO Center= -6.3D-01, 5.6D-01, 4.4D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 10.694761 2 C px 10 8.778093 1 O s
68 -8.409968 3 C s 72 -8.293117 3 C s
126 -7.690894 5 C s 101 -7.395911 4 C s
97 6.215750 4 C s 70 6.154160 3 C py
300 5.543288 11 O s 130 5.303519 5 C s
Vector 173 Occ=0.000000D+00 E= 1.190213D+00
MO Center= -2.1D-01, 1.3D+00, -4.2D-04, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 20.190213 3 C s 155 -12.439514 6 C s
97 -10.150386 4 C s 184 9.076783 7 C s
39 -6.921083 2 C s 98 6.785741 4 C px
157 -5.573797 6 C py 70 -5.171891 3 C py
69 5.135976 3 C px 40 -4.977290 2 C px
Vector 174 Occ=0.000000D+00 E= 1.206592D+00
MO Center= 4.3D-01, -4.8D-01, -1.8D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -9.503811 10 O s 126 8.981208 5 C s
217 7.921204 8 N s 97 -7.830114 4 C s
68 7.263125 3 C s 39 -6.631961 2 C s
127 -5.423903 5 C px 155 -5.110862 6 C s
99 4.804843 4 C py 219 -4.611936 8 N py
Vector 175 Occ=0.000000D+00 E= 1.209527D+00
MO Center= -2.1D-01, -2.2D-01, 8.5D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.610683 5 C s 275 11.759129 10 O s
72 -10.949617 3 C s 130 7.159446 5 C s
217 -7.090017 8 N s 132 6.573507 5 C py
246 -6.502971 9 O s 68 6.449233 3 C s
156 -5.549881 6 C px 159 5.477980 6 C s
Vector 176 Occ=0.000000D+00 E= 1.221878D+00
MO Center= 6.2D-01, 1.3D-01, -1.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.689750 2 C s 217 -9.966539 8 N s
101 7.954999 4 C s 43 -6.377824 2 C s
184 -5.681542 7 C s 213 5.398079 8 N s
275 4.718862 10 O s 242 -4.649141 9 O s
271 -4.466732 10 O s 73 -4.315537 3 C px
Vector 177 Occ=0.000000D+00 E= 1.233558D+00
MO Center= 6.4D-01, -7.8D-01, -2.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 17.009884 9 O s 217 -14.936593 8 N s
126 14.674415 5 C s 39 -11.223700 2 C s
218 -9.174896 8 N px 184 8.228075 7 C s
242 -7.160430 9 O s 155 -6.727013 6 C s
157 -6.581985 6 C py 160 6.597989 6 C px
Vector 178 Occ=0.000000D+00 E= 1.238739D+00
MO Center= -1.6D-01, -7.2D-02, 1.6D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 15.172032 7 C s 39 -11.236856 2 C s
155 -8.854105 6 C s 40 -8.309478 2 C px
68 7.132709 3 C s 10 -6.254401 1 O s
126 5.468994 5 C s 102 -5.126365 4 C px
43 -5.063251 2 C s 72 -5.029541 3 C s
Vector 179 Occ=0.000000D+00 E= 1.262892D+00
MO Center= 3.5D-01, -6.7D-01, -1.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 12.175549 10 O s 72 -10.415419 3 C s
271 -8.671629 10 O s 39 8.369911 2 C s
246 -7.873245 9 O s 132 7.618132 5 C py
242 7.356490 9 O s 126 -6.907385 5 C s
217 -6.202414 8 N s 130 6.123089 5 C s
Vector 180 Occ=0.000000D+00 E= 1.271420D+00
MO Center= -3.1D-01, 9.7D-01, 7.7D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 19.988340 3 C s 155 -17.930121 6 C s
43 -14.503137 2 C s 97 -13.458599 4 C s
98 13.138980 4 C px 101 12.577411 4 C s
69 11.627206 3 C px 184 11.192538 7 C s
72 -10.896773 3 C s 39 -10.370472 2 C s
Vector 181 Occ=0.000000D+00 E= 1.278389D+00
MO Center= 4.9D-01, -4.1D-01, 4.8D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 21.722736 2 C s 97 16.111547 4 C s
68 -14.874891 3 C s 184 -14.274430 7 C s
127 11.280187 5 C px 126 -9.730253 5 C s
155 9.035323 6 C s 99 -8.749525 4 C py
275 -8.606080 10 O s 186 -8.228437 7 C py
Vector 182 Occ=0.000000D+00 E= 1.291297D+00
MO Center= -2.6D-01, 1.1D-01, 2.6D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.492973 4 C s 155 -7.933474 6 C s
69 -7.757156 3 C px 41 -5.883827 2 C py
217 5.814073 8 N s 101 -5.213528 4 C s
43 5.162013 2 C s 102 4.660660 4 C px
213 -4.603524 8 N s 74 4.505068 3 C py
Vector 183 Occ=0.000000D+00 E= 1.299985D+00
MO Center= -6.8D-01, 2.8D-01, 7.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 15.058192 6 C s 184 9.480773 7 C s
72 -9.255054 3 C s 68 -9.096182 3 C s
217 -8.995972 8 N s 41 7.870264 2 C py
126 -7.685068 5 C s 97 6.788639 4 C s
127 6.163482 5 C px 130 6.028649 5 C s
Vector 184 Occ=0.000000D+00 E= 1.318301D+00
MO Center= -5.4D-01, 3.1D-01, 9.4D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.568335 3 C s 39 -13.089326 2 C s
97 -12.008356 4 C s 126 9.622062 5 C s
70 -5.260529 3 C py 99 5.171240 4 C py
40 -5.114847 2 C px 127 -4.946832 5 C px
10 -4.513464 1 O s 98 4.227823 4 C px
Vector 185 Occ=0.000000D+00 E= 1.330087D+00
MO Center= -6.5D-02, 3.8D-01, 6.2D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.867434 6 C s 184 -12.913476 7 C s
68 11.202355 3 C s 97 -11.092451 4 C s
156 -6.387323 6 C px 185 -4.808460 7 C px
217 -4.661115 8 N s 126 4.194177 5 C s
98 4.135784 4 C px 151 -3.758546 6 C s
Vector 186 Occ=0.000000D+00 E= 1.347763D+00
MO Center= -5.3D-01, 9.0D-01, 9.1D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.033311 6 C s 184 -5.635725 7 C s
126 -5.527199 5 C s 39 4.980162 2 C s
186 -4.370232 7 C py 97 -3.781101 4 C s
40 3.488827 2 C px 72 -3.436866 3 C s
10 3.337131 1 O s 157 3.166861 6 C py
Vector 187 Occ=0.000000D+00 E= 1.354496D+00
MO Center= 1.6D-01, 1.2D+00, -5.4D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 22.167162 7 C s 155 -14.668061 6 C s
127 -9.637473 5 C px 97 -9.165082 4 C s
39 -8.893014 2 C s 156 8.856351 6 C px
157 -7.580242 6 C py 40 -6.569521 2 C px
300 6.511697 11 O s 185 6.408572 7 C px
Vector 188 Occ=0.000000D+00 E= 1.367745D+00
MO Center= -4.4D-01, 1.4D+00, 7.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.880052 5 C s 68 -9.386811 3 C s
155 -8.083482 6 C s 98 -6.580513 4 C px
69 -6.234810 3 C px 41 -5.626654 2 C py
99 5.343927 4 C py 74 -4.828399 3 C py
128 4.307722 5 C py 70 -3.736751 3 C py
Vector 189 Occ=0.000000D+00 E= 1.380233D+00
MO Center= -9.6D-01, 8.9D-01, 1.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 14.134339 6 C px 128 12.574073 5 C py
185 9.409543 7 C px 39 -8.944941 2 C s
184 8.418678 7 C s 126 -6.712711 5 C s
98 -6.167025 4 C px 41 -6.086773 2 C py
70 -5.971401 3 C py 157 5.736946 6 C py
Vector 190 Occ=0.000000D+00 E= 1.400346D+00
MO Center= -5.5D-02, 3.4D-01, 1.6D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 24.292498 5 C s 97 -13.300815 4 C s
39 12.929104 2 C s 155 -12.192157 6 C s
127 -10.108418 5 C px 300 7.384652 11 O s
101 7.203079 4 C s 72 6.891413 3 C s
157 -6.091287 6 C py 99 5.785733 4 C py
Vector 191 Occ=0.000000D+00 E= 1.403774D+00
MO Center= 3.7D-01, 7.7D-01, -1.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.394590 4 C s 127 8.806219 5 C px
72 -8.574678 3 C s 155 7.727398 6 C s
126 -7.392186 5 C s 300 -7.019213 11 O s
130 6.817981 5 C s 43 -5.392183 2 C s
102 -5.290047 4 C px 157 5.128899 6 C py
Vector 192 Occ=0.000000D+00 E= 1.410884D+00
MO Center= -2.1D-01, 5.7D-01, 3.7D-04, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.886450 2 C s 184 -9.042696 7 C s
72 -8.835608 3 C s 43 -8.721984 2 C s
130 8.520426 5 C s 102 -8.370617 4 C px
73 -7.169800 3 C px 155 7.170263 6 C s
101 6.893589 4 C s 132 5.681048 5 C py
Vector 193 Occ=0.000000D+00 E= 1.421345D+00
MO Center= -1.2D+00, 4.7D-01, 1.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.314990 3 C s 41 -12.106360 2 C py
185 10.508864 7 C px 157 8.465444 6 C py
128 8.084257 5 C py 156 7.473925 6 C px
97 -7.330629 4 C s 70 -7.191709 3 C py
10 -6.394630 1 O s 40 -5.554531 2 C px
Vector 194 Occ=0.000000D+00 E= 1.446374D+00
MO Center= -2.5D-01, 6.6D-01, 8.0D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 24.120018 2 C s 184 -21.772885 7 C s
155 21.309778 6 C s 97 20.967192 4 C s
68 -20.310651 3 C s 126 -19.940635 5 C s
72 11.515837 3 C s 43 10.174416 2 C s
102 8.841938 4 C px 130 -8.417934 5 C s
Vector 195 Occ=0.000000D+00 E= 1.460552D+00
MO Center= 1.4D-01, -3.3D-01, 2.6D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 21.337441 6 C s 39 17.016662 2 C s
184 -15.255197 7 C s 126 -12.709938 5 C s
68 -12.578924 3 C s 97 12.316740 4 C s
186 -6.300702 7 C py 40 5.943014 2 C px
127 5.702590 5 C px 98 -4.797769 4 C px
Vector 196 Occ=0.000000D+00 E= 1.467524D+00
MO Center= -2.9D-01, 4.8D-01, 6.4D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 28.819452 7 C s 155 -22.073377 6 C s
126 19.835674 5 C s 68 17.126815 3 C s
97 -16.855604 4 C s 43 15.818025 2 C s
101 -14.996393 4 C s 39 -14.476065 2 C s
102 11.661721 4 C px 156 11.656133 6 C px
Vector 197 Occ=0.000000D+00 E= 1.485319D+00
MO Center= 4.6D-01, 1.3D+00, -9.6D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 24.742584 4 C s 68 -18.881608 3 C s
39 16.392392 2 C s 126 -15.736521 5 C s
155 14.672176 6 C s 184 -13.929435 7 C s
156 -6.992602 6 C px 127 6.355182 5 C px
185 -5.354440 7 C px 40 4.970043 2 C px
Vector 198 Occ=0.000000D+00 E= 1.515276D+00
MO Center= -1.3D-01, 4.9D-01, 4.5D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.512737 5 C s 157 -7.299239 6 C py
213 -5.352435 8 N s 73 -5.158179 3 C px
130 4.621705 5 C s 72 -4.299022 3 C s
127 -4.181372 5 C px 41 3.625156 2 C py
70 3.502086 3 C py 43 -3.377593 2 C s
Vector 199 Occ=0.000000D+00 E= 1.541468D+00
MO Center= 1.8D-01, -7.5D-01, -2.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.917669 3 C s 97 -6.838831 4 C s
43 -6.139258 2 C s 185 5.086420 7 C px
41 -4.798365 2 C py 102 -4.554186 4 C px
73 -4.319450 3 C px 101 3.942573 4 C s
190 3.853447 7 C py 45 -3.762507 2 C py
Vector 200 Occ=0.000000D+00 E= 1.563249D+00
MO Center= 9.0D-02, -7.0D-01, -1.5D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -12.784822 8 N s 126 12.550010 5 C s
155 -11.694905 6 C s 157 -10.504995 6 C py
97 -9.676774 4 C s 127 -8.934395 5 C px
184 7.943657 7 C s 156 6.765743 6 C px
68 5.874229 3 C s 101 5.280887 4 C s
Vector 201 Occ=0.000000D+00 E= 1.610804D+00
MO Center= -3.4D-01, -1.2D-01, 7.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.386572 7 C s 101 -5.348883 4 C s
43 5.191366 2 C s 73 4.019164 3 C px
97 -3.924634 4 C s 213 -3.302913 8 N s
156 3.081543 6 C px 45 2.683490 2 C py
351 -2.570479 15 H s 190 -2.440590 7 C py
Vector 202 Occ=0.000000D+00 E= 1.639996D+00
MO Center= 2.5D-01, -2.4D-01, 7.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.497135 3 C s 102 3.740904 4 C px
132 -3.473205 5 C py 130 -3.245914 5 C s
43 3.199541 2 C s 97 3.011193 4 C s
184 2.916428 7 C s 73 2.882171 3 C px
39 -2.793462 2 C s 155 -2.499957 6 C s
Vector 203 Occ=0.000000D+00 E= 1.654035D+00
MO Center= -3.5D-02, -4.6D-01, -2.4D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.875384 4 C s 184 -5.855799 7 C s
126 -5.762868 5 C s 157 5.402581 6 C py
68 -5.331838 3 C s 39 3.925103 2 C s
69 -3.905457 3 C px 127 3.847815 5 C px
98 -3.649826 4 C px 213 3.544652 8 N s
Vector 204 Occ=0.000000D+00 E= 1.704437D+00
MO Center= 1.1D+00, -3.4D-01, -2.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.368138 8 N s 215 5.374813 8 N py
157 5.181254 6 C py 155 -4.822278 6 C s
68 4.554967 3 C s 97 -3.486511 4 C s
214 -3.315858 8 N px 39 -3.205605 2 C s
40 -2.472344 2 C px 172 -2.061664 6 C dyy
Vector 205 Occ=0.000000D+00 E= 1.737979D+00
MO Center= 5.8D-01, -1.1D+00, -1.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.278028 7 C s 156 6.023778 6 C px
155 -4.434952 6 C s 214 -4.329338 8 N px
39 -3.891962 2 C s 242 3.430673 9 O s
271 -3.335697 10 O s 185 2.881165 7 C px
216 2.719994 8 N pz 40 -2.303833 2 C px
Vector 206 Occ=0.000000D+00 E= 1.752359D+00
MO Center= -7.1D-01, 1.9D-01, 3.7D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 6.550776 6 C py 213 5.062944 8 N s
215 4.758308 8 N py 184 -4.697663 7 C s
126 -3.957312 5 C s 156 -3.906910 6 C px
72 3.844705 3 C s 127 3.280069 5 C px
132 -2.548320 5 C py 101 2.504101 4 C s
Vector 207 Occ=0.000000D+00 E= 1.756792D+00
MO Center= -2.2D-01, -6.8D-02, 1.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.780817 5 C s 97 -3.788372 4 C s
157 -3.112386 6 C py 127 -2.814759 5 C px
214 2.676926 8 N px 155 -2.522991 6 C s
242 -2.228980 9 O s 72 -2.217761 3 C s
213 -1.873555 8 N s 271 1.864544 10 O s
Vector 208 Occ=0.000000D+00 E= 1.799080D+00
MO Center= 7.5D-01, -9.7D-01, -1.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 15.909701 8 N s 217 -9.069366 8 N s
157 4.679485 6 C py 209 -3.440983 8 N s
126 -3.218304 5 C s 215 2.966466 8 N py
102 2.817925 4 C px 232 -2.755531 8 N dzz
43 2.717629 2 C s 72 2.704812 3 C s
Vector 209 Occ=0.000000D+00 E= 1.864000D+00
MO Center= -1.3D-01, 1.5D+00, 2.2D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.957998 3 C s 98 5.443290 4 C px
97 -5.078807 4 C s 112 4.785610 4 C dxy
69 4.732925 3 C px 83 4.662308 3 C dxy
43 -3.285437 2 C s 101 3.246513 4 C s
156 -3.059259 6 C px 128 -2.859282 5 C py
Vector 210 Occ=0.000000D+00 E= 1.873157D+00
MO Center= 3.8D-03, 4.4D-01, 4.3D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.282057 8 N s 144 1.765516 5 C dyz
43 1.560446 2 C s 171 1.557300 6 C dxz
57 -1.545238 2 C dyz 156 1.509449 6 C px
185 1.509948 7 C px 217 -1.515048 8 N s
209 -1.488921 8 N s 84 -1.310364 3 C dxz
Vector 211 Occ=0.000000D+00 E= 1.883539D+00
MO Center= -3.9D-02, 1.8D-01, 7.9D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.698410 3 C s 184 4.675173 7 C s
155 -3.622894 6 C s 56 -3.051603 2 C dyy
130 -2.716342 5 C s 101 2.700980 4 C s
132 -2.648182 5 C py 68 2.579309 3 C s
156 2.564050 6 C px 40 -2.323009 2 C px
Vector 212 Occ=0.000000D+00 E= 1.908843D+00
MO Center= -2.3D-01, 3.0D-01, -8.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.847249 4 C s 68 -4.738646 3 C s
127 4.486033 5 C px 126 -4.338253 5 C s
155 3.947597 6 C s 157 3.865733 6 C py
39 3.470395 2 C s 213 -3.321839 8 N s
143 -3.129294 5 C dyy 184 -2.978537 7 C s
Vector 213 Occ=0.000000D+00 E= 1.917847D+00
MO Center= -1.1D+00, 4.0D-01, 1.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.529237 4 C s 68 -7.531314 3 C s
184 -6.885255 7 C s 127 6.241221 5 C px
155 6.219955 6 C s 39 5.637464 2 C s
126 -5.659485 5 C s 40 4.777503 2 C px
56 4.667007 2 C dyy 198 -4.482561 7 C dxx
Vector 214 Occ=0.000000D+00 E= 1.941245D+00
MO Center= -3.1D-01, 6.9D-03, 9.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.140843 6 C s 128 1.953081 5 C py
68 -1.841002 3 C s 69 -1.848191 3 C px
98 -1.790494 4 C px 198 1.749010 7 C dxx
199 1.734976 7 C dxy 56 -1.571788 2 C dyy
97 1.547099 4 C s 126 -1.518122 5 C s
Vector 215 Occ=0.000000D+00 E= 1.970396D+00
MO Center= -3.8D-02, -5.4D-01, -6.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.958939 7 C s 97 -7.237164 4 C s
155 -6.896840 6 C s 68 6.860526 3 C s
156 6.164176 6 C px 40 -5.832553 2 C px
39 -4.669928 2 C s 185 4.598009 7 C px
127 -3.690189 5 C px 201 3.297643 7 C dyy
Vector 216 Occ=0.000000D+00 E= 2.031035D+00
MO Center= -7.3D-01, 4.6D-01, 9.9D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.024917 7 C s 39 6.423027 2 C s
213 6.089123 8 N s 101 -5.315929 4 C s
156 -5.222140 6 C px 43 5.155796 2 C s
127 4.686155 5 C px 155 4.652581 6 C s
53 -4.491531 2 C dxx 97 3.900654 4 C s
Vector 217 Occ=0.000000D+00 E= 2.066961D+00
MO Center= 8.6D-01, -1.1D+00, -1.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.742206 4 C s 72 2.697855 3 C s
157 -2.676537 6 C py 213 -2.431135 8 N s
126 2.388959 5 C s 128 -2.211164 5 C py
156 -2.212644 6 C px 43 -2.080459 2 C s
184 -1.816007 7 C s 155 -1.745173 6 C s
Vector 218 Occ=0.000000D+00 E= 2.120470D+00
MO Center= -1.3D-01, 4.0D-01, 4.7D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.546386 3 C s 213 6.157463 8 N s
102 5.527608 4 C px 199 5.242009 7 C dxy
170 4.923364 6 C dxy 331 4.767308 13 H s
85 -4.698915 3 C dyy 130 -4.704400 5 C s
351 -4.625747 15 H s 64 -4.555220 3 C s
Vector 219 Occ=0.000000D+00 E= 2.166581D+00
MO Center= 2.4D-01, -4.1D-01, -3.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 6.632849 4 C dxy 341 -6.582718 14 H s
331 6.227843 13 H s 83 6.191906 3 C dxy
10 -5.369001 1 O s 114 5.055581 4 C dyy
140 -5.076197 5 C dxx 85 -4.738506 3 C dyy
351 4.625096 15 H s 199 -4.518231 7 C dxy
Vector 220 Occ=0.000000D+00 E= 2.192171D+00
MO Center= 8.7D-01, -1.4D+00, -1.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.710144 8 N s 232 -3.149677 8 N dzz
72 -3.016880 3 C s 130 2.891428 5 C s
43 -2.821208 2 C s 73 -2.624928 3 C px
230 -2.635437 8 N dyy 209 -2.548393 8 N s
101 2.448905 4 C s 351 2.416046 15 H s
Vector 221 Occ=0.000000D+00 E= 2.252342D+00
MO Center= -1.6D+00, 2.9D-01, 2.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.042041 3 C s 321 -5.964514 12 H s
43 5.493303 2 C s 10 5.438473 1 O s
130 -5.325056 5 C s 73 5.273092 3 C px
39 -4.683064 2 C s 102 4.498735 4 C px
101 -4.374018 4 C s 12 4.168470 1 O py
Vector 222 Occ=0.000000D+00 E= 2.271393D+00
MO Center= 1.3D+00, 4.1D-01, -1.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 11.000581 11 O s 72 -7.885388 3 C s
361 -7.160760 16 H s 68 5.887268 3 C s
130 5.252504 5 C s 302 5.261864 11 O py
132 4.976677 5 C py 213 -4.830558 8 N s
39 -4.738519 2 C s 155 -4.520510 6 C s
Vector 223 Occ=0.000000D+00 E= 2.300169D+00
MO Center= 3.8D-01, -1.2D-01, -7.3D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 -4.387532 11 O s 127 4.340964 5 C px
170 3.886905 6 C dxy 155 3.664389 6 C s
72 3.004560 3 C s 199 2.847365 7 C dxy
101 2.775543 4 C s 301 2.505690 11 O px
97 2.384966 4 C s 132 -2.056776 5 C py
Vector 224 Occ=0.000000D+00 E= 2.349653D+00
MO Center= -5.1D-01, 5.9D-01, 7.3D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.537547 1 O s 300 -8.696092 11 O s
97 5.417495 4 C s 53 -5.037740 2 C dxx
140 5.051052 5 C dxx 184 -5.047436 7 C s
127 5.003970 5 C px 155 4.954556 6 C s
40 4.706325 2 C px 68 -4.650166 3 C s
Vector 225 Occ=0.000000D+00 E= 2.397039D+00
MO Center= -6.2D-01, 5.7D-01, 1.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.920643 1 O s 101 -7.912081 4 C s
126 7.250735 5 C s 43 6.588538 2 C s
213 -5.261618 8 N s 157 -5.073627 6 C py
53 -4.761494 2 C dxx 127 -4.488125 5 C px
72 -4.255113 3 C s 140 -4.112812 5 C dxx
Vector 226 Occ=0.000000D+00 E= 2.430147D+00
MO Center= 1.4D+00, -1.7D+00, -4.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.601344 9 O s 217 6.013395 8 N s
213 -5.285744 8 N s 271 4.082730 10 O s
155 -3.917019 6 C s 243 -3.371419 9 O px
214 -2.824892 8 N px 215 2.481296 8 N py
245 2.334258 9 O pz 10 -2.198152 1 O s
Vector 227 Occ=0.000000D+00 E= 2.435705D+00
MO Center= -3.6D-01, -4.0D-01, 1.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.468362 3 C s 83 5.450854 3 C dxy
112 5.469698 4 C dxy 331 5.137363 13 H s
271 4.935119 10 O s 341 -4.551454 14 H s
97 -4.240853 4 C s 85 -3.888320 3 C dyy
126 3.833052 5 C s 242 -3.836097 9 O s
Vector 228 Occ=0.000000D+00 E= 2.458015D+00
MO Center= -2.4D-03, 7.6D-02, 7.4D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.272263 3 C s 39 -8.323492 2 C s
130 -6.801064 5 C s 83 6.697890 3 C dxy
112 6.402647 4 C dxy 68 6.311492 3 C s
97 -5.934695 4 C s 199 -5.838764 7 C dxy
126 5.694776 5 C s 331 5.344114 13 H s
Vector 229 Occ=0.000000D+00 E= 2.467730D+00
MO Center= 5.9D-01, 6.6D-01, -4.1D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.113913 11 O s 97 -6.370542 4 C s
68 5.155443 3 C s 127 -4.323803 5 C px
341 -4.238745 14 H s 141 3.974177 5 C dxy
331 3.954515 13 H s 112 3.894402 4 C dxy
114 3.821259 4 C dyy 101 3.679174 4 C s
Vector 230 Occ=0.000000D+00 E= 2.503135D+00
MO Center= 5.0D-01, -7.5D-01, -4.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.227058 4 C s 72 6.553309 3 C s
43 -6.414645 2 C s 130 -4.304857 5 C s
271 4.164750 10 O s 45 -3.925236 2 C py
242 -3.551277 9 O s 132 -3.514086 5 C py
199 -3.308290 7 C dxy 159 -3.288817 6 C s
Vector 231 Occ=0.000000D+00 E= 2.525509D+00
MO Center= -4.9D-01, 7.7D-01, 9.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.167544 3 C s 101 3.517175 4 C s
130 -2.833048 5 C s 199 -2.553364 7 C dxy
43 -2.491561 2 C s 132 -2.222438 5 C py
170 -2.127175 6 C dxy 351 2.086809 15 H s
45 -1.873245 2 C py 39 -1.798154 2 C s
Vector 232 Occ=0.000000D+00 E= 2.597461D+00
MO Center= 1.1D+00, -1.7D+00, -2.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.203538 8 N s 300 -3.856381 11 O s
155 3.419790 6 C s 157 3.349755 6 C py
126 -3.046021 5 C s 127 2.932930 5 C px
169 -2.782586 6 C dxx 228 2.676522 8 N dxy
184 -2.597465 7 C s 275 -2.531592 10 O s
Vector 233 Occ=0.000000D+00 E= 2.658500D+00
MO Center= -2.3D+00, 9.4D-01, 3.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -3.615853 3 C s 68 3.447950 3 C s
130 3.076608 5 C s 39 3.046921 2 C s
14 -2.966466 1 O s 199 -2.335922 7 C dxy
101 -2.102907 4 C s 351 2.087959 15 H s
44 -2.068355 2 C px 11 -1.985385 1 O px
Vector 234 Occ=0.000000D+00 E= 2.684226D+00
MO Center= 1.2D+00, 9.1D-01, -1.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.611686 5 C s 185 -2.887185 7 C px
156 -2.772007 6 C px 128 -2.739972 5 C py
157 -2.561488 6 C py 97 2.312899 4 C s
304 -2.262444 11 O s 141 2.177202 5 C dxy
131 2.122844 5 C px 184 -2.104314 7 C s
Vector 235 Occ=0.000000D+00 E= 2.710565D+00
MO Center= -7.9D-01, 1.5D+00, 1.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.462928 3 C s 97 -1.192731 4 C s
184 1.186864 7 C s 67 1.108976 3 C pz
155 -0.986958 6 C s 39 -0.863036 2 C s
63 -0.817488 3 C pz 351 0.803124 15 H s
96 0.772051 4 C pz 199 -0.762711 7 C dxy
Vector 236 Occ=0.000000D+00 E= 2.739197D+00
MO Center= -6.6D-01, 1.2D+00, 1.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.560013 5 C s 213 -1.391440 8 N s
157 -1.169113 6 C py 96 1.083158 4 C pz
39 -0.926742 2 C s 185 -0.904138 7 C px
38 -0.839429 2 C pz 67 -0.826868 3 C pz
92 -0.773795 4 C pz 128 -0.724577 5 C py
Vector 237 Occ=0.000000D+00 E= 2.783023D+00
MO Center= 1.1D-01, 3.4D-01, -9.5D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.090912 8 N s 213 1.775570 8 N s
72 1.715441 3 C s 246 -1.629470 9 O s
125 1.376919 5 C pz 130 -1.180252 5 C s
300 -1.157456 11 O s 183 -1.049002 7 C pz
160 -1.029061 6 C px 121 -0.951183 5 C pz
Vector 238 Occ=0.000000D+00 E= 2.808042D+00
MO Center= -4.1D-01, 6.7D-01, 7.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.757181 3 C s 101 3.277353 4 C s
130 -2.823562 5 C s 331 2.546948 13 H s
132 -2.477607 5 C py 341 2.313260 14 H s
300 -1.908946 11 O s 40 -1.872579 2 C px
68 1.726420 3 C s 102 1.650040 4 C px
Vector 239 Occ=0.000000D+00 E= 2.839440D+00
MO Center= -2.5D-01, 1.4D+00, 5.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.161932 5 C s 184 -3.458897 7 C s
341 -3.463221 14 H s 40 3.342714 2 C px
331 -3.178044 13 H s 127 -3.148623 5 C px
39 2.954764 2 C s 155 -2.835362 6 C s
128 -2.557121 5 C py 68 -2.300595 3 C s
Vector 240 Occ=0.000000D+00 E= 2.915782D+00
MO Center= -4.5D-01, 9.5D-01, 7.0D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.533267 4 C s 72 2.438755 3 C s
184 2.256772 7 C s 126 -1.841569 5 C s
43 -1.745486 2 C s 39 -1.452519 2 C s
156 1.448467 6 C px 132 -1.362756 5 C py
130 -1.311262 5 C s 218 -1.232142 8 N px
Vector 241 Occ=0.000000D+00 E= 2.935056D+00
MO Center= -7.8D-01, 1.4D-01, 1.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.082452 7 C s 186 5.495017 7 C py
155 -5.117834 6 C s 97 4.522567 4 C s
157 -4.538387 6 C py 351 4.489273 15 H s
68 -3.651698 3 C s 213 -3.419290 8 N s
331 -2.919490 13 H s 275 -2.894681 10 O s
Vector 242 Occ=0.000000D+00 E= 3.001370D+00
MO Center= -4.7D-01, 7.3D-01, 8.0D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.583313 8 N s 246 -2.158505 9 O s
213 2.104262 8 N s 275 -1.695554 10 O s
72 1.600982 3 C s 130 -1.389382 5 C s
155 -1.338612 6 C s 39 1.107161 2 C s
159 -1.078798 6 C s 184 -0.895184 7 C s
Vector 243 Occ=0.000000D+00 E= 3.013314D+00
MO Center= -3.8D-01, 8.3D-01, 6.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.141882 8 N s 125 0.846011 5 C pz
86 -0.757532 3 C dyz 96 -0.749604 4 C pz
101 -0.738163 4 C s 275 -0.714589 10 O s
67 0.662541 3 C pz 213 0.654846 8 N s
183 0.642874 7 C pz 46 -0.634948 2 C pz
Vector 244 Occ=0.000000D+00 E= 3.038068D+00
MO Center= -2.9D-01, 8.0D-01, 4.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.661768 5 C s 217 -1.553330 8 N s
72 1.523434 3 C s 213 -1.476917 8 N s
157 -1.203376 6 C py 101 1.132714 4 C s
246 1.028347 9 O s 127 -1.003031 5 C px
130 -0.983485 5 C s 132 -0.964683 5 C py
Vector 245 Occ=0.000000D+00 E= 3.088425D+00
MO Center= -1.1D+00, 7.6D-01, 1.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.901193 1 O s 300 5.975073 11 O s
126 4.570232 5 C s 157 -3.789778 6 C py
14 -3.532159 1 O s 101 -3.448178 4 C s
43 3.304978 2 C s 213 -3.178919 8 N s
127 -3.074164 5 C px 155 -2.820964 6 C s
Vector 246 Occ=0.000000D+00 E= 3.146337D+00
MO Center= 8.3D-01, -1.3D+00, -2.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.813565 8 N s 242 7.471345 9 O s
246 -7.446425 9 O s 271 5.374141 10 O s
275 -4.673159 10 O s 161 3.436882 6 C py
155 2.913971 6 C s 160 -2.708330 6 C px
157 2.386897 6 C py 351 -2.313119 15 H s
Vector 247 Occ=0.000000D+00 E= 3.165362D+00
MO Center= -3.9D-01, 1.1D+00, 8.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.105651 9 O s 300 -2.656655 11 O s
68 2.387663 3 C s 217 -2.333439 8 N s
242 -2.229186 9 O s 10 -2.014260 1 O s
155 1.826820 6 C s 275 -1.798799 10 O s
40 -1.496768 2 C px 218 -1.481858 8 N px
Vector 248 Occ=0.000000D+00 E= 3.169723D+00
MO Center= 7.1D-01, -1.0D+00, -7.3D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.324608 10 O s 246 -9.019806 9 O s
271 -7.877152 10 O s 242 7.224462 9 O s
97 6.186664 4 C s 300 -5.236245 11 O s
218 4.964057 8 N px 155 4.481749 6 C s
220 -4.140231 8 N pz 184 -3.937776 7 C s
Vector 249 Occ=0.000000D+00 E= 3.178034D+00
MO Center= 1.6D-01, 1.4D-01, 7.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.215871 7 C s 300 9.650503 11 O s
97 -9.242593 4 C s 68 9.117947 3 C s
155 -7.895410 6 C s 275 6.441910 10 O s
10 -5.859331 1 O s 271 -5.769981 10 O s
127 -5.427553 5 C px 126 5.137724 5 C s
Vector 250 Occ=0.000000D+00 E= 3.212062D+00
MO Center= -2.2D-01, 5.4D-01, -4.8D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.557195 9 O s 242 -5.219611 9 O s
10 4.906508 1 O s 275 -3.256253 10 O s
300 3.245862 11 O s 217 -3.116887 8 N s
218 -2.881787 8 N px 126 2.795699 5 C s
43 2.551233 2 C s 40 2.461081 2 C px
Vector 251 Occ=0.000000D+00 E= 3.216277D+00
MO Center= -5.6D-01, 6.2D-01, 9.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.447348 10 O s 246 -3.903193 9 O s
126 -2.700823 5 C s 300 -2.688898 11 O s
218 2.358425 8 N px 271 -2.326828 10 O s
242 2.261636 9 O s 220 -1.768528 8 N pz
127 1.747131 5 C px 97 1.463053 4 C s
Vector 252 Occ=0.000000D+00 E= 3.241328D+00
MO Center= -4.3D-01, 2.6D-01, 7.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.918171 3 C s 130 -5.565386 5 C s
102 4.697259 4 C px 132 -3.844514 5 C py
73 3.783985 3 C px 43 3.187533 2 C s
103 -2.639093 4 C py 44 -2.614862 2 C px
159 -2.238779 6 C s 14 -2.120047 1 O s
Vector 253 Occ=0.000000D+00 E= 3.244272D+00
MO Center= -3.9D-01, 9.9D-01, 6.0D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.980636 3 C s 184 2.282135 7 C s
130 -2.112551 5 C s 97 -1.872317 4 C s
102 1.798389 4 C px 43 1.743563 2 C s
155 -1.713833 6 C s 73 1.650179 3 C px
103 -1.525582 4 C py 101 -1.215977 4 C s
Vector 254 Occ=0.000000D+00 E= 3.257355D+00
MO Center= 9.6D-02, 8.7D-01, 1.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.808784 3 C s 300 4.189238 11 O s
101 3.880239 4 C s 43 -3.571620 2 C s
155 -3.474451 6 C s 97 -3.315729 4 C s
103 2.903901 4 C py 40 -2.834365 2 C px
184 2.725448 7 C s 74 -2.527443 3 C py
Vector 255 Occ=0.000000D+00 E= 3.270408D+00
MO Center= -2.0D-01, 6.6D-01, 3.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.030176 6 C s 242 1.902333 9 O s
97 -1.855834 4 C s 184 1.618519 7 C s
68 -1.242763 3 C s 128 1.108535 5 C py
72 1.080404 3 C s 213 -1.019143 8 N s
41 1.002744 2 C py 246 -0.877500 9 O s
Vector 256 Occ=0.000000D+00 E= 3.292057D+00
MO Center= -4.3D-01, 5.9D-01, 8.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.777109 4 C s 155 -4.928530 6 C s
217 4.516322 8 N s 101 -4.486639 4 C s
184 -4.377832 7 C s 68 3.195345 3 C s
43 3.160502 2 C s 275 -3.063836 10 O s
72 -2.986580 3 C s 271 2.593442 10 O s
Vector 257 Occ=0.000000D+00 E= 3.296562D+00
MO Center= -4.8D-01, 1.3D+00, 7.1D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -5.926060 7 C s 10 5.815474 1 O s
40 4.336432 2 C px 39 4.164778 2 C s
97 2.766511 4 C s 300 2.722150 11 O s
331 -2.673235 13 H s 246 -2.505128 9 O s
242 2.421455 9 O s 127 -2.339869 5 C px
Vector 258 Occ=0.000000D+00 E= 3.312410D+00
MO Center= -7.1D-01, 4.8D-01, 1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.617493 3 C s 97 -4.697278 4 C s
101 4.391900 4 C s 126 4.115092 5 C s
155 4.078389 6 C s 184 -3.776327 7 C s
99 3.719996 4 C py 132 -3.449698 5 C py
130 -3.369558 5 C s 300 2.693690 11 O s
Vector 259 Occ=0.000000D+00 E= 3.329560D+00
MO Center= -4.2D-01, 7.7D-01, 6.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.284272 3 C s 157 -2.244154 6 C py
271 2.102232 10 O s 10 1.969103 1 O s
40 1.925525 2 C px 39 1.894594 2 C s
127 -1.820417 5 C px 214 1.829383 8 N px
130 -1.773718 5 C s 126 1.742005 5 C s
Vector 260 Occ=0.000000D+00 E= 3.356098D+00
MO Center= -1.0D+00, 1.1D+00, 1.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -5.283189 7 C s 39 5.235941 2 C s
10 4.443418 1 O s 126 -4.367910 5 C s
186 -3.684997 7 C py 155 3.455831 6 C s
72 -3.174057 3 C s 351 -3.153829 15 H s
157 2.787850 6 C py 40 2.628053 2 C px
Vector 261 Occ=0.000000D+00 E= 3.382050D+00
MO Center= -1.8D-01, 7.2D-01, 4.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.754182 3 C s 101 8.009717 4 C s
130 -6.118434 5 C s 43 -5.206841 2 C s
132 -4.958990 5 C py 159 -4.370081 6 C s
45 -3.918061 2 C py 160 -3.260783 6 C px
188 -3.267331 7 C s 189 3.274603 7 C px
Vector 262 Occ=0.000000D+00 E= 3.396784D+00
MO Center= 1.3D-01, 2.7D-01, -1.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.246548 5 C s 39 -5.033260 2 C s
72 -4.599542 3 C s 68 4.040049 3 C s
217 -3.960312 8 N s 97 -3.924896 4 C s
130 3.487034 5 C s 132 3.345018 5 C py
186 3.328351 7 C py 157 -2.955660 6 C py
Vector 263 Occ=0.000000D+00 E= 3.428657D+00
MO Center= -6.7D-01, 6.4D-01, 8.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.623189 2 C s 127 6.104244 5 C px
155 5.881402 6 C s 68 -5.385748 3 C s
184 -5.136195 7 C s 97 4.558540 4 C s
157 4.100202 6 C py 300 -3.805541 11 O s
126 -3.405419 5 C s 156 -3.172716 6 C px
Vector 264 Occ=0.000000D+00 E= 3.451040D+00
MO Center= -1.3D-01, 1.1D+00, 4.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.512740 3 C s 97 -1.486066 4 C s
39 -1.260727 2 C s 115 0.980452 4 C dyz
126 0.918970 5 C s 84 0.842988 3 C dxz
144 0.834145 5 C dyz 100 -0.829469 4 C pz
109 -0.803879 4 C dyz 70 -0.784592 3 C py
Vector 265 Occ=0.000000D+00 E= 3.468879D+00
MO Center= -6.2D-01, 6.1D-01, 1.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -5.232264 4 C s 68 5.140627 3 C s
39 -4.627554 2 C s 126 4.553117 5 C s
155 -4.415914 6 C s 184 4.338285 7 C s
127 -3.040287 5 C px 99 2.763155 4 C py
217 -2.573400 8 N s 271 -2.527789 10 O s
Vector 266 Occ=0.000000D+00 E= 3.475786D+00
MO Center= -3.2D-01, 7.2D-01, 5.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.980291 2 C s 184 -2.697885 7 C s
101 2.146272 4 C s 72 1.922489 3 C s
10 -1.801535 1 O s 300 -1.565337 11 O s
43 -1.388888 2 C s 97 -1.318849 4 C s
170 -1.317738 6 C dxy 126 1.293630 5 C s
Vector 267 Occ=0.000000D+00 E= 3.484431D+00
MO Center= -1.9D-01, 6.3D-01, 1.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.194361 3 C s 39 -11.068471 2 C s
97 -10.936746 4 C s 126 10.196641 5 C s
155 -9.020008 6 C s 184 7.775804 7 C s
40 -5.185993 2 C px 70 -5.064522 3 C py
99 4.261207 4 C py 186 4.243903 7 C py
Vector 268 Occ=0.000000D+00 E= 3.491691D+00
MO Center= -5.9D-01, 6.1D-01, 9.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.793010 2 C s 68 -4.315984 3 C s
184 -3.975346 7 C s 97 3.565105 4 C s
155 3.013888 6 C s 126 -2.755194 5 C s
40 2.263816 2 C px 70 2.012676 3 C py
186 -1.656406 7 C py 99 -1.423117 4 C py
Vector 269 Occ=0.000000D+00 E= 3.502453D+00
MO Center= -4.6D-01, 6.6D-01, 6.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.828505 2 C s 68 -14.260096 3 C s
126 -12.422980 5 C s 97 11.614150 4 C s
184 -11.475558 7 C s 155 11.051859 6 C s
186 -6.063935 7 C py 40 5.912347 2 C px
70 5.786793 3 C py 99 -4.769838 4 C py
Vector 270 Occ=0.000000D+00 E= 3.564900D+00
MO Center= -2.0D-01, 7.4D-01, 3.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.496167 2 C s 68 -4.740398 3 C s
184 -2.856044 7 C s 70 2.743276 3 C py
40 2.713166 2 C px 72 2.481075 3 C s
128 2.320056 5 C py 93 -2.082492 4 C s
141 -2.047716 5 C dxy 102 1.766828 4 C px
Vector 271 Occ=0.000000D+00 E= 3.599407D+00
MO Center= -3.3D-01, 6.1D-01, 6.5D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.325445 5 C s 97 -4.700471 4 C s
155 -4.045629 6 C s 68 2.299700 3 C s
157 -2.281420 6 C py 186 2.152806 7 C py
198 -1.958919 7 C dxx 127 -1.886124 5 C px
142 -1.744742 5 C dxz 99 1.693811 4 C py
Vector 272 Occ=0.000000D+00 E= 3.615101D+00
MO Center= -4.3D-01, 1.0D+00, 7.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.550178 5 C s 155 -4.389157 6 C s
184 4.069784 7 C s 97 -3.550379 4 C s
39 -3.109594 2 C s 68 2.767371 3 C s
127 -2.192602 5 C px 331 2.115775 13 H s
99 2.090619 4 C py 341 -2.014774 14 H s
Vector 273 Occ=0.000000D+00 E= 3.629451D+00
MO Center= -4.0D-01, 6.7D-01, 8.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.754595 6 C s 184 -3.932274 7 C s
126 -3.908035 5 C s 156 -3.543285 6 C px
185 -3.494573 7 C px 331 -3.246834 13 H s
114 -3.090733 4 C dyy 85 3.022664 3 C dyy
341 2.821598 14 H s 97 2.774629 4 C s
Vector 274 Occ=0.000000D+00 E= 3.640573D+00
MO Center= -3.7D-01, 1.3D+00, 6.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.416008 6 C s 184 -6.304445 7 C s
126 -5.980859 5 C s 97 5.831366 4 C s
99 -4.678251 4 C py 39 4.404052 2 C s
40 4.301659 2 C px 68 -4.242520 3 C s
127 4.086791 5 C px 70 3.940129 3 C py
Vector 275 Occ=0.000000D+00 E= 3.684380D+00
MO Center= -6.4D-01, 5.8D-01, 1.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.551335 5 C s 157 -5.336377 6 C py
127 -4.756086 5 C px 97 -3.990875 4 C s
155 -3.696902 6 C s 54 -3.050891 2 C dxy
300 3.051052 11 O s 217 -2.717540 8 N s
141 2.336652 5 C dxy 213 -2.298038 8 N s
Vector 276 Occ=0.000000D+00 E= 3.696678D+00
MO Center= -1.2D+00, 1.4D+00, 1.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.877352 6 C s 127 1.225778 5 C px
126 -1.137423 5 C s 326 0.927430 12 H pz
54 0.922296 2 C dxy 300 -0.881457 11 O s
184 -0.865150 7 C s 57 0.841979 2 C dyz
97 0.845506 4 C s 160 -0.826211 6 C px
Vector 277 Occ=0.000000D+00 E= 3.742367D+00
MO Center= 4.4D-01, 1.2D+00, -1.2D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.628706 6 C s 39 1.409053 2 C s
184 -1.378026 7 C s 144 1.351624 5 C dyz
126 -1.300948 5 C s 57 -1.249451 2 C dyz
68 -1.217900 3 C s 97 1.127181 4 C s
275 -1.026500 10 O s 171 0.981080 6 C dxz
Vector 278 Occ=0.000000D+00 E= 3.748923D+00
MO Center= 1.7D-01, -2.7D-01, -2.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.338848 3 C s 102 3.053668 4 C px
54 -2.861227 2 C dxy 132 -2.425833 5 C py
130 -2.294655 5 C s 69 -2.113708 3 C px
41 -1.921908 2 C py 43 1.832694 2 C s
111 1.827722 4 C dxx 218 -1.661886 8 N px
Vector 279 Occ=0.000000D+00 E= 3.825804D+00
MO Center= -2.1D-01, 4.1D-01, 2.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.996363 6 C s 126 -16.655748 5 C s
39 16.350904 2 C s 184 -15.974149 7 C s
97 13.975338 4 C s 68 -13.763905 3 C s
40 6.015148 2 C px 70 5.505289 3 C py
99 -5.503282 4 C py 127 5.478020 5 C px
Vector 280 Occ=0.000000D+00 E= 3.839771D+00
MO Center= -3.6D-01, 2.6D+00, 8.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -1.323504 5 C s 155 1.296811 6 C s
39 1.226840 2 C s 68 -1.070787 3 C s
184 -1.067468 7 C s 97 0.909187 4 C s
275 -0.842568 10 O s 346 0.819439 14 H pz
336 0.778595 13 H pz 349 -0.681806 14 H pz
Vector 281 Occ=0.000000D+00 E= 3.852887D+00
MO Center= 1.7D-02, 4.3D-01, 9.5D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -11.862048 6 C s 126 11.738608 5 C s
39 -10.378686 2 C s 68 9.552598 3 C s
184 9.594584 7 C s 97 -9.087046 4 C s
127 -5.971045 5 C px 157 -5.235532 6 C py
112 -4.937616 4 C dxy 72 4.728068 3 C s
Vector 282 Occ=0.000000D+00 E= 3.886466D+00
MO Center= -7.5D-01, 2.0D+00, 1.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.962938 2 C s 101 -0.928479 4 C s
336 0.798334 13 H pz 339 -0.746687 13 H pz
86 0.741396 3 C dyz 97 0.679952 4 C s
346 -0.659679 14 H pz 349 0.627181 14 H pz
184 -0.595200 7 C s 80 -0.580154 3 C dyz
Vector 283 Occ=0.000000D+00 E= 3.900351D+00
MO Center= -3.2D-01, 2.9D-01, 7.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.888020 5 C s 155 -2.877369 6 C s
101 -2.812082 4 C s 39 -2.784241 2 C s
83 -2.767077 3 C dxy 112 -2.517523 4 C dxy
72 -2.215602 3 C s 43 2.150266 2 C s
199 2.081329 7 C dxy 300 1.876756 11 O s
Vector 284 Occ=0.000000D+00 E= 3.908307D+00
MO Center= -3.6D-02, 6.8D-01, 5.4D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.505390 4 C s 43 -2.983599 2 C s
83 2.639094 3 C dxy 112 2.008313 4 C dxy
72 1.955147 3 C s 97 -1.886151 4 C s
199 -1.884762 7 C dxy 45 -1.682408 2 C py
126 -1.599332 5 C s 300 -1.521580 11 O s
Vector 285 Occ=0.000000D+00 E= 3.916811D+00
MO Center= -1.7D+00, 1.2D+00, 2.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.632721 3 C s 101 6.037625 4 C s
130 -5.279810 5 C s 132 -3.823331 5 C py
43 -3.716444 2 C s 159 -3.555836 6 C s
184 3.214015 7 C s 10 -2.572751 1 O s
68 -2.503134 3 C s 188 -2.480852 7 C s
Vector 286 Occ=0.000000D+00 E= 3.961505D+00
MO Center= -1.0D+00, 9.3D-01, 1.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.882856 3 C s 184 5.336360 7 C s
39 -4.986608 2 C s 97 -4.418973 4 C s
155 -4.380748 6 C s 64 -4.212858 3 C s
331 3.522413 13 H s 82 -2.862551 3 C dxx
70 -2.789008 3 C py 85 -2.734936 3 C dyy
Vector 287 Occ=0.000000D+00 E= 3.975484D+00
MO Center= -4.5D-01, 9.3D-01, 7.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.325514 7 C s 97 -4.469545 4 C s
341 -3.461160 14 H s 180 -3.315608 7 C s
351 3.040751 15 H s 93 2.807515 4 C s
155 -2.820796 6 C s 112 2.789548 4 C dxy
114 2.640574 4 C dyy 201 -2.620027 7 C dyy
Vector 288 Occ=0.000000D+00 E= 4.012152D+00
MO Center= -2.9D-01, 9.0D-01, 6.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.956883 5 C s 155 -6.793014 6 C s
72 3.357039 3 C s 83 3.338762 3 C dxy
97 -3.322496 4 C s 68 2.893707 3 C s
331 2.808663 13 H s 157 -2.566621 6 C py
53 2.253140 2 C dxx 127 -2.223249 5 C px
Vector 289 Occ=0.000000D+00 E= 4.036117D+00
MO Center= -2.4D-01, 6.6D-01, 4.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.281223 4 C s 68 -5.988037 3 C s
126 -4.910520 5 C s 43 4.682432 2 C s
351 3.982952 15 H s 341 3.854550 14 H s
101 -3.617835 4 C s 114 -3.535616 4 C dyy
331 -3.480250 13 H s 112 -3.433361 4 C dxy
Vector 290 Occ=0.000000D+00 E= 4.072324D+00
MO Center= -1.2D+00, 6.4D-01, 1.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.552595 2 C s 101 -4.528058 4 C s
73 3.369820 3 C px 155 3.160084 6 C s
39 -2.400129 2 C s 45 2.195874 2 C py
102 2.090392 4 C px 130 -1.759495 5 C s
170 -1.688905 6 C dxy 184 1.649123 7 C s
Vector 291 Occ=0.000000D+00 E= 4.118448D+00
MO Center= -3.4D-01, 1.2D+00, 6.8D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -8.731166 3 C s 39 8.324729 2 C s
184 -3.688234 7 C s 35 -3.083805 2 C s
72 2.952505 3 C s 40 2.843840 2 C px
97 2.394707 4 C s 83 2.297471 3 C dxy
56 -2.131634 2 C dyy 70 2.104021 3 C py
Vector 292 Occ=0.000000D+00 E= 4.144192D+00
MO Center= 6.2D-01, 8.6D-01, -4.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.460054 3 C s 130 -4.605457 5 C s
102 4.266140 4 C px 43 3.505489 2 C s
68 3.450661 3 C s 73 3.126259 3 C px
132 -2.862460 5 C py 70 -2.629823 3 C py
40 -2.406464 2 C px 41 -2.318763 2 C py
Vector 293 Occ=0.000000D+00 E= 4.147959D+00
MO Center= 3.7D-01, 1.0D+00, -2.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -7.688444 4 C s 68 7.549867 3 C s
101 -6.028584 4 C s 43 5.573939 2 C s
39 -4.969417 2 C s 184 4.441112 7 C s
64 -4.335297 3 C s 126 3.791392 5 C s
93 3.695564 4 C s 73 3.481066 3 C px
Vector 294 Occ=0.000000D+00 E= 4.190340D+00
MO Center= -2.5D-01, 5.6D-01, 5.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.726130 4 C s 43 6.106657 2 C s
101 -5.890888 4 C s 112 5.051470 4 C dxy
126 -4.641020 5 C s 155 -3.940094 6 C s
341 -3.811917 14 H s 184 3.791490 7 C s
73 3.664445 3 C px 83 3.559268 3 C dxy
Vector 295 Occ=0.000000D+00 E= 4.209505D+00
MO Center= -9.3D-01, 2.0D+00, 1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -6.328485 6 C s 98 6.186596 4 C px
69 5.572955 3 C px 97 -5.133028 4 C s
128 -4.722259 5 C py 68 4.385286 3 C s
10 -3.346185 1 O s 126 3.005049 5 C s
101 2.857836 4 C s 93 2.648723 4 C s
Vector 296 Occ=0.000000D+00 E= 4.227155D+00
MO Center= -6.9D-01, 1.3D+00, 1.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.716796 7 C s 41 5.186555 2 C py
69 4.158320 3 C px 98 3.759480 4 C px
300 3.035793 11 O s 39 -2.895869 2 C s
127 -2.779279 5 C px 186 2.479725 7 C py
155 -2.194327 6 C s 185 -2.152468 7 C px
Vector 297 Occ=0.000000D+00 E= 4.298294D+00
MO Center= -3.6D-02, -1.7D-01, 1.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.513600 2 C dyy 127 3.427362 5 C px
97 2.890009 4 C s 156 -2.791985 6 C px
199 2.565689 7 C dxy 126 -2.225649 5 C s
35 2.118392 2 C s 39 -2.102957 2 C s
155 2.104887 6 C s 198 -2.084000 7 C dxx
Vector 298 Occ=0.000000D+00 E= 4.388065D+00
MO Center= -4.9D-01, -6.4D-01, 7.8D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 7.941241 6 C px 185 7.657337 7 C px
128 6.910844 5 C py 41 -6.491147 2 C py
72 5.217954 3 C s 130 -4.270934 5 C s
69 -4.028273 3 C px 155 -4.039812 6 C s
98 -3.771966 4 C px 102 3.561470 4 C px
Vector 299 Occ=0.000000D+00 E= 4.485781D+00
MO Center= -1.8D-01, 5.7D-01, 2.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 -6.711770 5 C dyy 170 6.633418 6 C dxy
56 6.512042 2 C dyy 199 5.826516 7 C dxy
126 5.735892 5 C s 64 -5.626482 3 C s
93 5.654025 4 C s 169 5.533471 6 C dxx
39 -5.288146 2 C s 111 5.300367 4 C dxx
Vector 300 Occ=0.000000D+00 E= 4.542220D+00
MO Center= -3.8D-01, 4.1D-01, 6.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.249335 7 C s 331 4.451263 13 H s
199 4.417432 7 C dxy 351 -4.343742 15 H s
39 -3.645732 2 C s 126 3.561604 5 C s
170 3.096997 6 C dxy 97 -3.058401 4 C s
85 -2.792516 3 C dyy 83 2.763541 3 C dxy
Vector 301 Occ=0.000000D+00 E= 4.623817D+00
MO Center= 4.4D-01, -3.3D-01, -6.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.287729 4 C dxy 97 3.228904 4 C s
213 2.859482 8 N s 341 -2.290955 14 H s
169 -2.166632 6 C dxx 180 2.142743 7 C s
143 2.119902 5 C dyy 184 -2.110127 7 C s
198 1.914107 7 C dxx 73 -1.657700 3 C px
Vector 302 Occ=0.000000D+00 E= 4.694290D+00
MO Center= -6.7D-02, 4.1D-01, 5.3D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.220019 4 C s 184 -3.372602 7 C s
68 -3.246878 3 C s 127 3.238783 5 C px
341 -3.173952 14 H s 112 2.793516 4 C dxy
331 2.797769 13 H s 155 2.677049 6 C s
114 2.635237 4 C dyy 40 2.607580 2 C px
Vector 303 Occ=0.000000D+00 E= 4.758486D+00
MO Center= 2.9D-01, -6.2D-01, -4.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.065695 5 C s 213 -4.037803 8 N s
184 3.913218 7 C s 157 -3.066062 6 C py
97 -2.710266 4 C s 39 -2.413390 2 C s
68 2.092622 3 C s 127 -1.987716 5 C px
186 1.980693 7 C py 199 1.763870 7 C dxy
Vector 304 Occ=0.000000D+00 E= 4.787850D+00
MO Center= 9.0D-01, -1.7D+00, -1.4D-01, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.189545 7 C s 156 3.172141 6 C px
126 -2.513122 5 C s 128 1.983491 5 C py
185 1.866062 7 C px 39 -1.840626 2 C s
225 1.597951 8 N dyz 231 -1.523198 8 N dyz
40 -1.353434 2 C px 157 1.314930 6 C py
Vector 305 Occ=0.000000D+00 E= 4.820025D+00
MO Center= 3.8D-02, 5.7D-02, -4.7D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 3.048273 7 C dxy 43 2.903013 2 C s
170 2.732021 6 C dxy 102 2.520203 4 C px
72 2.230765 3 C s 351 -1.938760 15 H s
101 -1.765076 4 C s 68 1.744346 3 C s
132 -1.711167 5 C py 112 -1.699627 4 C dxy
Vector 306 Occ=0.000000D+00 E= 4.881606D+00
MO Center= 2.6D-01, -2.6D-01, -4.1D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.287732 3 C s 126 1.099282 5 C s
130 -0.972605 5 C s 299 0.919413 11 O pz
102 0.892657 4 C px 155 -0.894358 6 C s
9 0.845085 1 O pz 133 -0.846301 5 C pz
68 0.747504 3 C s 295 -0.737217 11 O pz
Vector 307 Occ=0.000000D+00 E= 4.912381D+00
MO Center= -1.8D+00, 2.3D-01, 2.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.327375 1 O pz 275 1.286921 10 O s
72 -1.246772 3 C s 246 -1.169966 9 O s
218 1.073084 8 N px 5 -1.053548 1 O pz
46 -1.003986 2 C pz 13 -0.964257 1 O pz
132 0.870757 5 C py 102 -0.844653 4 C px
Vector 308 Occ=0.000000D+00 E= 4.924162D+00
MO Center= 5.2D-01, -2.2D+00, 3.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.450541 3 C s 217 2.381389 8 N s
130 -2.050660 5 C s 132 -2.015524 5 C py
102 1.855611 4 C px 161 1.861847 6 C py
73 1.574225 3 C px 43 1.492481 2 C s
126 1.354525 5 C s 157 -1.335306 6 C py
Vector 309 Occ=0.000000D+00 E= 4.927615D+00
MO Center= 1.8D+00, -1.4D+00, -5.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.024711 3 C s 217 2.765072 8 N s
130 -2.628093 5 C s 246 -2.569801 9 O s
160 -2.376571 6 C px 218 1.974310 8 N px
159 -1.735514 6 C s 184 1.567701 7 C s
189 1.519684 7 C px 161 1.359670 6 C py
Vector 310 Occ=0.000000D+00 E= 4.949158D+00
MO Center= 1.4D+00, -1.2D+00, -3.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.351090 3 C s 101 3.179204 4 C s
130 -2.706826 5 C s 132 -2.085623 5 C py
275 -2.095297 10 O s 43 -2.059111 2 C s
159 -2.050468 6 C s 45 -1.794908 2 C py
97 1.657087 4 C s 188 -1.636392 7 C s
Vector 311 Occ=0.000000D+00 E= 4.982240D+00
MO Center= -9.4D-01, -1.6D-01, 1.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.156093 2 C s 54 1.786220 2 C dxy
101 -1.761375 4 C s 64 -1.549171 3 C s
190 -1.435462 7 C py 73 1.421684 3 C px
182 1.401765 7 C py 102 1.383165 4 C px
85 -1.332570 3 C dyy 37 1.302659 2 C py
Vector 312 Occ=0.000000D+00 E= 5.011599D+00
MO Center= 6.9D-01, -7.3D-01, -9.8D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -3.320005 8 N s 170 3.290316 6 C dxy
83 -2.229632 3 C dxy 199 2.089154 7 C dxy
213 2.075972 8 N s 157 1.861600 6 C py
246 1.815352 9 O s 43 1.789339 2 C s
72 1.658167 3 C s 351 -1.632582 15 H s
Vector 313 Occ=0.000000D+00 E= 5.021014D+00
MO Center= -1.2D-01, 9.2D-01, 4.0D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.529440 3 C s 83 2.489092 3 C dxy
112 2.452068 4 C dxy 130 -2.045979 5 C s
184 -2.026408 7 C s 102 1.958715 4 C px
341 -1.771205 14 H s 132 -1.741288 5 C py
73 1.724781 3 C px 331 1.731328 13 H s
Vector 314 Occ=0.000000D+00 E= 5.144842D+00
MO Center= -3.2D-02, 5.9D-01, -2.5D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 3.272817 6 C dxy 141 -3.163997 5 C dxy
124 3.034084 5 C py 213 -2.885127 8 N s
184 2.570820 7 C s 199 2.499794 7 C dxy
155 -2.466959 6 C s 126 2.442520 5 C s
156 2.254982 6 C px 37 -2.215724 2 C py
Vector 315 Occ=0.000000D+00 E= 5.174986D+00
MO Center= 2.9D-01, -9.0D-01, -5.4D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.198379 8 N s 126 -4.615290 5 C s
184 -3.940591 7 C s 155 3.560893 6 C s
169 -3.464768 6 C dxx 217 -3.474645 8 N s
151 -3.228829 6 C s 157 3.084595 6 C py
97 2.881567 4 C s 170 -2.800229 6 C dxy
Vector 316 Occ=0.000000D+00 E= 5.348837D+00
MO Center= 1.1D+00, -1.8D+00, -2.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 -3.575477 6 C py 126 3.521922 5 C s
213 -3.216072 8 N s 228 3.210823 8 N dxy
155 -2.909621 6 C s 184 2.801050 7 C s
215 -2.745249 8 N py 156 1.982080 6 C px
151 1.797645 6 C s 127 -1.717438 5 C px
Vector 317 Occ=0.000000D+00 E= 5.386729D+00
MO Center= 8.0D-01, -1.7D+00, -8.2D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 2.733375 6 C dxy 184 -2.555449 7 C s
169 -2.257943 6 C dxx 101 -2.018604 4 C s
230 1.857780 8 N dyy 180 1.824855 7 C s
43 1.812385 2 C s 127 1.770237 5 C px
227 -1.730054 8 N dxx 228 1.589115 8 N dxy
Vector 318 Occ=0.000000D+00 E= 5.588113D+00
MO Center= -2.0D+00, 8.5D-01, 2.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.519013 7 C s 40 -2.141297 2 C px
53 -1.940952 2 C dxx 199 1.575096 7 C dxy
83 -1.562121 3 C dxy 8 1.509165 1 O py
39 -1.273986 2 C s 331 -1.259586 13 H s
68 1.170540 3 C s 101 1.104179 4 C s
Vector 319 Occ=0.000000D+00 E= 5.661524D+00
MO Center= 1.2D+00, 8.3D-01, -1.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.847089 6 C s 184 -5.850250 7 C s
126 -4.324246 5 C s 157 3.851015 6 C py
127 3.716702 5 C px 97 3.501354 4 C s
39 3.163588 2 C s 186 -3.102643 7 C py
68 -2.932798 3 C s 170 -2.654225 6 C dxy
Vector 320 Occ=0.000000D+00 E= 6.016301D+00
MO Center= -8.8D-01, 7.4D-01, 1.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.229342 3 C s 101 3.601109 4 C s
130 -2.852945 5 C s 43 -2.622586 2 C s
155 -2.245641 6 C s 132 -2.065924 5 C py
45 -1.906126 2 C py 127 -1.908764 5 C px
97 -1.830872 4 C s 213 -1.796140 8 N s
Vector 321 Occ=0.000000D+00 E= 6.082229D+00
MO Center= -6.5D-02, 5.1D-01, 6.0D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.087548 3 C s 97 -2.985887 4 C s
112 -2.993421 4 C dxy 83 -2.936194 3 C dxy
199 2.551672 7 C dxy 56 2.384806 2 C dyy
184 2.394525 7 C s 143 -2.241850 5 C dyy
170 2.218060 6 C dxy 155 -1.926946 6 C s
Vector 322 Occ=0.000000D+00 E= 6.102681D+00
MO Center= 1.1D+00, -1.6D+00, -1.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.914833 4 C s 170 -2.707080 6 C dxy
184 -2.696341 7 C s 143 2.489808 5 C dyy
155 2.454517 6 C s 126 -2.404593 5 C s
68 -2.216921 3 C s 39 2.103581 2 C s
213 -1.952709 8 N s 112 1.903168 4 C dxy
Vector 323 Occ=0.000000D+00 E= 6.268936D+00
MO Center= 1.1D+00, -2.1D+00, -2.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 1.797237 8 N px 212 -1.462368 8 N pz
246 -1.323570 9 O s 239 1.312842 9 O px
275 1.300067 10 O s 258 1.289305 9 O dxz
269 1.025415 10 O py 228 -1.015998 8 N dxy
231 0.938412 8 N dyz 256 -0.936644 9 O dxx
Vector 324 Occ=0.000000D+00 E= 6.625579D+00
MO Center= 9.9D-01, -2.3D+00, -5.8D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -1.265999 7 C s 157 1.253266 6 C py
126 -1.193158 5 C s 213 1.179040 8 N s
39 1.114760 2 C s 254 0.834766 9 O dyz
217 0.824208 8 N s 186 -0.757028 7 C py
281 0.748870 10 O dxz 127 0.720718 5 C px
Vector 325 Occ=0.000000D+00 E= 6.662845D+00
MO Center= 1.3D+00, -2.1D+00, -3.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.554594 3 C s 130 -1.291661 5 C s
254 -1.218213 9 O dyz 156 1.150268 6 C px
184 0.984843 7 C s 126 -0.972271 5 C s
132 -0.881673 5 C py 102 0.873042 4 C px
251 -0.852265 9 O dxy 73 0.791000 3 C px
Vector 326 Occ=0.000000D+00 E= 6.704845D+00
MO Center= 1.3D+00, -2.1D+00, -2.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.699448 8 N s 213 1.165416 8 N s
157 1.109655 6 C py 72 -1.082350 3 C s
156 -0.972981 6 C px 155 -0.851057 6 C s
161 0.755322 6 C py 253 -0.726566 9 O dyy
281 0.715621 10 O dxz 215 0.710220 8 N py
Vector 327 Occ=0.000000D+00 E= 6.717118D+00
MO Center= 1.1D+00, -2.2D+00, -1.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.349422 7 C s 39 -1.702211 2 C s
72 -1.193237 3 C s 214 -1.115995 8 N px
242 1.005264 9 O s 280 1.008936 10 O dxy
186 0.952018 7 C py 156 0.941678 6 C px
126 -0.916739 5 C s 271 -0.907991 10 O s
Vector 328 Occ=0.000000D+00 E= 6.735144D+00
MO Center= -1.2D+00, 6.7D-01, 1.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.568434 1 O dyz 312 1.143554 11 O dyz
28 -0.950291 1 O dyz 318 -0.693815 11 O dyz
72 0.398099 3 C s 217 0.359086 8 N s
57 0.347187 2 C dyz 102 0.325569 4 C px
130 -0.311205 5 C s 132 -0.290822 5 C py
Vector 329 Occ=0.000000D+00 E= 6.755680D+00
MO Center= 3.8D-01, 7.1D-01, -3.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
312 1.559877 11 O dyz 22 -1.171747 1 O dyz
318 -0.970911 11 O dyz 28 0.726955 1 O dyz
72 0.719582 3 C s 130 -0.533451 5 C s
144 0.494022 5 C dyz 132 -0.449090 5 C py
102 0.425927 4 C px 57 -0.396704 2 C dyz
Vector 330 Occ=0.000000D+00 E= 6.800406D+00
MO Center= -1.9D+00, 7.1D-01, 2.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.695966 1 O dxz 26 -1.122035 1 O dxz
310 -0.921642 11 O dxz 55 -0.620839 2 C dxz
316 0.608806 11 O dxz 142 0.338542 5 C dxz
184 0.302741 7 C s 13 -0.267188 1 O pz
155 -0.246824 6 C s 86 -0.222459 3 C dyz
Vector 331 Occ=0.000000D+00 E= 6.817600D+00
MO Center= 1.2D+00, -1.9D+00, -1.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.918253 2 C s 170 -0.898872 6 C dxy
283 -0.900699 10 O dyz 280 -0.779483 10 O dxy
184 -0.755919 7 C s 213 0.726523 8 N s
289 0.674729 10 O dyz 199 -0.618783 7 C dxy
310 0.607828 11 O dxz 250 -0.598005 9 O dxx
Vector 332 Occ=0.000000D+00 E= 6.822072D+00
MO Center= 1.0D+00, 4.0D-01, -1.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 1.592496 11 O dxz 316 -1.086573 11 O dxz
20 0.901406 1 O dxz 142 -0.745398 5 C dxz
26 -0.617004 1 O dxz 170 0.441182 6 C dxy
55 -0.409580 2 C dxz 173 -0.355306 6 C dyz
72 0.334886 3 C s 199 0.309080 7 C dxy
Vector 333 Occ=0.000000D+00 E= 6.862005D+00
MO Center= 1.1D+00, -2.3D+00, -1.7D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.284239 5 C s 156 -2.256762 6 C px
184 -1.931616 7 C s 128 -1.500500 5 C py
157 -1.485720 6 C py 185 -1.130396 7 C px
72 1.074483 3 C s 101 0.998440 4 C s
214 0.897095 8 N px 280 0.715159 10 O dxy
Vector 334 Occ=0.000000D+00 E= 6.907808D+00
MO Center= 1.2D+00, -2.2D+00, -2.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.761429 7 C s 156 1.344840 6 C px
251 -0.980512 9 O dxy 281 -0.868113 10 O dxz
128 0.791640 5 C py 185 0.759840 7 C px
126 -0.734595 5 C s 254 0.716439 9 O dyz
39 -0.701461 2 C s 257 0.675603 9 O dxy
Vector 335 Occ=0.000000D+00 E= 7.049834D+00
MO Center= 1.2D+00, -2.2D+00, -1.9D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.476830 8 N s 157 1.943337 6 C py
215 1.804262 8 N py 126 -1.121695 5 C s
184 -1.124766 7 C s 251 -1.119860 9 O dxy
257 1.048500 9 O dxy 186 -0.986050 7 C py
39 0.934617 2 C s 156 -0.932759 6 C px
Vector 336 Occ=0.000000D+00 E= 7.104003D+00
MO Center= -1.6D+00, 6.9D-01, 2.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.112928 1 O s 101 -2.648866 4 C s
72 -2.500664 3 C s 300 2.098407 11 O s
54 1.906244 2 C dxy 43 1.811431 2 C s
12 1.680826 1 O py 184 -1.653986 7 C s
130 1.469542 5 C s 321 -1.376292 12 H s
Vector 337 Occ=0.000000D+00 E= 7.159499D+00
MO Center= 7.4D-01, 6.8D-01, -9.5D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.346388 11 O s 155 -3.494161 6 C s
72 -3.027623 3 C s 184 2.769009 7 C s
10 -2.402793 1 O s 141 -2.192632 5 C dxy
130 2.003459 5 C s 132 2.002938 5 C py
302 1.992868 11 O py 98 1.811816 4 C px
Vector 338 Occ=0.000000D+00 E= 7.240201D+00
MO Center= -1.3D+00, 4.0D-01, 1.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.696452 1 O s 72 -3.396461 3 C s
300 3.307859 11 O s 130 2.386309 5 C s
40 2.352526 2 C px 101 -2.295219 4 C s
213 -2.110044 8 N s 35 -1.934384 2 C s
127 -1.803287 5 C px 132 1.778315 5 C py
Vector 339 Occ=0.000000D+00 E= 7.244593D+00
MO Center= 1.1D+00, -2.1D+00, -1.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -3.992166 10 O s 242 3.649058 9 O s
214 -2.605013 8 N px 216 1.953228 8 N pz
300 -1.943123 11 O s 126 -1.806003 5 C s
273 -1.497427 10 O py 127 1.277595 5 C px
97 1.258013 4 C s 215 -1.257132 8 N py
Vector 340 Occ=0.000000D+00 E= 7.255133D+00
MO Center= 3.0D-01, 4.2D-01, -7.3D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 -4.471395 11 O s 10 4.200796 1 O s
68 -3.843939 3 C s 97 3.785947 4 C s
155 3.744757 6 C s 184 -3.611260 7 C s
39 2.385292 2 C s 35 -2.205604 2 C s
122 2.060283 5 C s 40 2.040475 2 C px
Vector 341 Occ=0.000000D+00 E= 7.278871D+00
MO Center= 1.3D+00, -1.5D+00, -1.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.415272 11 O s 127 -3.764461 5 C px
97 -3.482615 4 C s 126 3.312693 5 C s
184 3.212171 7 C s 157 -3.139153 6 C py
217 -3.013263 8 N s 271 -2.935830 10 O s
242 -2.628882 9 O s 215 -2.461771 8 N py
Vector 342 Occ=0.000000D+00 E= 7.357618D+00
MO Center= -1.7D+00, 7.0D-01, 2.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.150312 1 O px 40 1.904562 2 C px
68 -1.843843 3 C s 127 -1.850084 5 C px
53 -1.663863 2 C dxx 10 1.514279 1 O s
43 -1.478448 2 C s 97 -1.447612 4 C s
101 1.436965 4 C s 126 1.428562 5 C s
Vector 343 Occ=0.000000D+00 E= 7.375404D+00
MO Center= 9.4D-01, 5.9D-01, -1.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.243795 4 C s 68 -2.582095 3 C s
72 -2.545108 3 C s 127 2.263344 5 C px
43 -2.160932 2 C s 130 2.154600 5 C s
102 -2.095906 4 C px 301 2.081898 11 O px
184 -1.988551 7 C s 73 -1.808856 3 C px
Vector 344 Occ=0.000000D+00 E= 8.475640D+00
MO Center= -4.9D-01, 1.1D+00, 8.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.831503 3 C s 39 3.379642 2 C s
93 3.296595 4 C s 180 2.933449 7 C s
122 2.649392 5 C s 35 2.446063 2 C s
217 -2.456691 8 N s 97 2.388759 4 C s
126 2.392865 5 C s 155 2.351620 6 C s
Vector 345 Occ=0.000000D+00 E= 8.582557D+00
MO Center= -4.3D-01, 7.9D-01, 7.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.204798 2 C s 126 -4.076950 5 C s
93 -3.503782 4 C s 180 3.470171 7 C s
35 3.354313 2 C s 122 -3.245525 5 C s
52 -1.762329 2 C dzz 140 1.760817 5 C dxx
47 -1.751054 2 C dxx 139 1.740393 5 C dzz
Vector 346 Occ=0.000000D+00 E= 8.588578D+00
MO Center= -3.0D-01, 5.6D-01, 4.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.080186 6 C s 155 3.886770 6 C s
64 -3.570954 3 C s 217 -2.910007 8 N s
180 2.870354 7 C s 68 -2.690691 3 C s
122 2.139202 5 C s 93 -2.004459 4 C s
168 -2.001940 6 C dzz 163 -1.978135 6 C dxx
Vector 347 Occ=0.000000D+00 E= 8.788123D+00
MO Center= -4.2D-01, 7.4D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.376932 5 C s 39 5.604186 2 C s
155 -4.515651 6 C s 68 -3.624541 3 C s
35 3.176635 2 C s 122 2.906734 5 C s
151 -2.287775 6 C s 53 -2.177438 2 C dxx
97 -2.163599 4 C s 64 -2.141164 3 C s
Vector 348 Occ=0.000000D+00 E= 8.805692D+00
MO Center= -4.1D-01, 8.6D-01, 7.1D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.690544 4 C s 184 5.371536 7 C s
68 -4.518108 3 C s 155 -4.029631 6 C s
180 3.142515 7 C s 93 3.095649 4 C s
43 2.653861 2 C s 64 -2.497316 3 C s
101 -2.352011 4 C s 151 -2.325989 6 C s
Vector 349 Occ=0.000000D+00 E= 8.929161D+00
MO Center= -4.6D-01, 6.9D-01, 7.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.704654 7 C s 39 7.535475 2 C s
155 7.508510 6 C s 126 -7.299139 5 C s
97 7.197336 4 C s 68 -7.042554 3 C s
180 -2.210266 7 C s 151 1.966658 6 C s
93 1.883883 4 C s 64 -1.848654 3 C s
Vector 350 Occ=0.000000D+00 E= 1.258548D+01
MO Center= 9.2D-01, -1.7D+00, -1.5D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.916328 8 N s 209 6.857058 8 N s
226 -3.236018 8 N dzz 221 -3.218146 8 N dxx
224 -3.228888 8 N dyy 227 -2.646801 8 N dxx
230 -2.619830 8 N dyy 232 -2.601503 8 N dzz
205 -1.849416 8 N s 217 -1.224724 8 N s
Vector 351 Occ=0.000000D+00 E= 1.759798D+01
MO Center= -1.9D+00, 2.9D-02, 2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.440951 1 O s 10 5.729020 1 O s
18 -2.809850 1 O dxx 21 -2.796435 1 O dyy
23 -2.808282 1 O dzz 267 -2.705566 10 O s
14 -2.542870 1 O s 217 -2.455193 8 N s
238 -2.417508 9 O s 24 -2.370259 1 O dxx
Vector 352 Occ=0.000000D+00 E= 1.762985D+01
MO Center= 7.5D-02, -1.3D+00, -6.8D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.822203 8 N s 238 4.646483 9 O s
242 4.368585 9 O s 267 4.241187 10 O s
6 3.985835 1 O s 271 3.951985 10 O s
10 3.613784 1 O s 246 -3.533945 9 O s
72 3.426962 3 C s 275 -3.140457 10 O s
Vector 353 Occ=0.000000D+00 E= 1.765700D+01
MO Center= 2.2D+00, 4.7D-01, -2.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 7.140230 11 O s 300 6.978815 11 O s
126 3.774630 5 C s 217 3.522714 8 N s
155 -3.248687 6 C s 308 -3.160624 11 O dxx
313 -3.154159 11 O dzz 311 -3.134761 11 O dyy
97 -2.916093 4 C s 317 -2.714747 11 O dyy
Vector 354 Occ=0.000000D+00 E= 1.782683D+01
MO Center= 1.2D+00, -2.2D+00, -2.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.570955 9 O s 275 -6.557417 10 O s
242 -5.767644 9 O s 271 5.772027 10 O s
238 -5.242355 9 O s 267 5.226988 10 O s
218 -3.518058 8 N px 220 2.800980 8 N pz
250 2.352142 9 O dxx 253 2.345185 9 O dyy
Vector 355 Occ=0.000000D+00 E= 3.454586D+01
MO Center= -4.4D-01, 1.1D+00, 7.6D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.535027 4 C s 39 4.103171 2 C s
64 3.451681 3 C s 155 3.435123 6 C s
93 3.298573 4 C s 180 2.908509 7 C s
101 -2.825534 4 C s 43 2.673987 2 C s
217 -2.618159 8 N s 89 -2.511892 4 C s
Vector 356 Occ=0.000000D+00 E= 3.548414D+01
MO Center= -8.8D-01, 1.2D+00, 1.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.810933 3 C s 184 -5.589364 7 C s
97 -4.840853 4 C s 64 4.038372 3 C s
155 3.512259 6 C s 60 -3.357030 3 C s
43 -2.943453 2 C s 85 -2.807087 3 C dyy
180 -2.816309 7 C s 176 2.501690 7 C s
Vector 357 Occ=0.000000D+00 E= 3.563829D+01
MO Center= -7.2D-01, 1.2D+00, 1.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.964641 2 C s 97 -4.265542 4 C s
126 4.053554 5 C s 35 3.597891 2 C s
93 -3.317321 4 C s 31 -3.139352 2 C s
68 -2.981371 3 C s 53 -2.622086 2 C dxx
89 2.556359 4 C s 184 -2.313725 7 C s
Vector 358 Occ=0.000000D+00 E= 3.571323D+01
MO Center= 1.2D-01, 4.2D-01, -9.0D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.606773 5 C s 155 -5.330697 6 C s
180 -4.113185 7 C s 122 3.562783 5 C s
118 -3.090642 5 C s 93 2.784532 4 C s
176 2.602568 7 C s 143 -2.500820 5 C dyy
140 -2.453834 5 C dxx 145 -2.113358 5 C dzz
Vector 359 Occ=0.000000D+00 E= 3.587864D+01
MO Center= -2.6D-01, 2.2D-01, 3.6D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.210120 6 C s 39 -4.590516 2 C s
151 4.523325 6 C s 35 -3.370425 2 C s
147 -3.323653 6 C s 122 2.976901 5 C s
217 -2.834083 8 N s 172 -2.621488 6 C dyy
31 2.478264 2 C s 169 -2.158522 6 C dxx
Vector 360 Occ=0.000000D+00 E= 3.629646D+01
MO Center= -3.2D-01, 5.3D-01, 5.1D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.760548 6 C s 126 4.502061 5 C s
184 4.499138 7 C s 39 -3.724869 2 C s
97 -3.374725 4 C s 180 3.293966 7 C s
151 -3.192519 6 C s 122 2.902805 5 C s
68 2.836841 3 C s 93 -2.774693 4 C s
Vector 361 Occ=0.000000D+00 E= 5.060889D+01
MO Center= 9.2D-01, -1.7D+00, -1.5D-01, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.871956 8 N s 209 5.551408 8 N s
205 -4.501745 8 N s 230 -2.743254 8 N dyy
227 -2.715971 8 N dxx 232 -2.667699 8 N dzz
204 2.647898 8 N s 226 -2.654773 8 N dzz
221 -2.628650 8 N dxx 224 -2.631614 8 N dyy
Vector 362 Occ=0.000000D+00 E= 6.696371D+01
MO Center= 4.6D-01, -1.8D+00, -7.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.839028 8 N s 271 4.649329 10 O s
242 4.462165 9 O s 275 -3.830795 10 O s
246 -3.772868 9 O s 267 3.479535 10 O s
238 3.297880 9 O s 72 3.032072 3 C s
263 -2.901208 10 O s 234 -2.755027 9 O s
Vector 363 Occ=0.000000D+00 E= 6.712220D+01
MO Center= -2.1D+00, 2.6D-01, 2.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.083965 1 O s 6 4.639374 1 O s
217 4.160600 8 N s 2 -3.844814 1 O s
14 -2.938350 1 O s 43 2.662985 2 C s
72 2.650563 3 C s 39 2.590684 2 C s
246 -2.409373 9 O s 1 2.388643 1 O s
Vector 364 Occ=0.000000D+00 E= 6.735995D+01
MO Center= 2.0D+00, 7.5D-01, -2.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.448141 11 O s 296 5.010748 11 O s
126 4.519770 5 C s 292 -4.239615 11 O s
155 -3.946213 6 C s 97 -3.790608 4 C s
127 -3.189643 5 C px 68 3.116387 3 C s
184 2.961348 7 C s 304 -2.845115 11 O s
Vector 365 Occ=0.000000D+00 E= 6.772036D+01
MO Center= 1.1D+00, -2.3D+00, -1.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -7.493679 10 O s 246 7.355185 9 O s
271 6.056285 10 O s 242 -5.960966 9 O s
218 -4.015427 8 N px 267 3.665506 10 O s
238 -3.605425 9 O s 220 3.201192 8 N pz
263 -3.145489 10 O s 234 3.094793 9 O s
center of mass
--------------
x = 0.04125969 y = -0.10211365 z = -0.00762000
moments of inertia (a.u.)
------------------
1381.388831741628 454.741746360939 261.913986463306
454.741746360939 1616.758361208401 -54.076862714346
261.913986463306 -54.076862714346 2849.046917467247
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 -0.708856 -0.406919 -0.406919 0.104982
1 0 1 0 2.642465 1.624778 1.624778 -0.607091
1 0 0 1 0.164651 0.064199 0.064199 0.036254
2 2 0 0 -43.994359 -430.346710 -430.346710 816.699062
2 1 1 0 2.312350 116.263973 116.263973 -230.215595
2 1 0 1 0.901303 68.850160 68.850160 -136.799017
2 0 2 0 -43.911752 -370.880899 -370.880899 697.850046
2 0 1 1 0.474732 -13.784276 -13.784276 28.043284
2 0 0 2 -48.580662 -43.317430 -43.317430 38.054198
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 369
number of shells: 151
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 18.0 434
C 0.70 49 15.0 434
N 0.65 49 16.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 764
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.994325 1.367118 0.820554 0.000285 0.000124 -0.000100
2 C -3.425444 1.482730 0.485758 -0.000313 -0.000012 -0.000013
3 C -2.083407 3.761231 0.322388 -0.000050 0.000097 0.000142
4 C 0.524034 3.740754 -0.025352 0.000025 0.000194 0.000106
5 C 1.880347 1.474494 -0.254616 0.000286 -0.000233 0.000101
6 C 0.494646 -0.796062 -0.080017 0.000362 0.000068 -0.000244
7 C -2.114116 -0.791700 0.314396 -0.000407 -0.000009 -0.000234
8 N 1.731387 -3.284730 -0.282053 -0.000172 -0.000145 0.000173
9 O 3.674590 -3.432933 -1.563786 0.000123 -0.000071 -0.000130
10 O 0.706267 -5.075239 0.824310 0.000103 0.000126 -0.000013
11 O 4.435095 1.441972 -0.559825 -0.000291 0.000065 -0.000005
12 H -6.665204 3.071646 0.909056 -0.000060 -0.000142 -0.000021
13 H -3.075571 5.564944 0.469799 -0.000032 0.000026 -0.000042
14 H 1.549694 5.529318 -0.125624 0.000019 0.000062 0.000050
15 H -3.095555 -2.589443 0.494720 0.000018 -0.000111 0.000299
16 H 5.042541 3.173543 -0.482706 0.000103 -0.000039 -0.000071
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 61.45 |
----------------------------------------
| WALL | 0.04 | 61.54 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 7 -586.75599019 -9.4D-06 0.00037 0.00009 0.01324 0.05350 3016.4
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.37225 -0.00024
2 Stretch 1 12 0.97048 -0.00011
3 Stretch 2 3 1.40200 0.00016
4 Stretch 2 7 1.39225 0.00008
5 Stretch 3 4 1.39206 0.00019
6 Stretch 3 13 1.09215 0.00004
7 Stretch 4 5 1.40288 0.00030
8 Stretch 4 14 1.09234 0.00006
9 Stretch 5 6 1.41064 -0.00000
10 Stretch 5 11 1.36164 -0.00018
11 Stretch 6 7 1.39619 0.00037
12 Stretch 6 8 1.47448 0.00010
13 Stretch 7 15 1.08805 0.00011
14 Stretch 8 9 1.23434 0.00018
15 Stretch 8 10 1.23887 -0.00015
16 Stretch 11 16 0.97191 -0.00001
17 Bend 1 2 3 123.23671 0.00005
18 Bend 1 2 7 117.62079 -0.00007
19 Bend 2 1 12 109.09760 0.00010
20 Bend 2 3 4 120.23448 -0.00000
21 Bend 2 3 13 120.24434 -0.00000
22 Bend 2 7 6 120.26405 -0.00000
23 Bend 2 7 15 120.81257 0.00002
24 Bend 3 2 7 119.14190 0.00002
25 Bend 3 4 5 121.68129 -0.00002
26 Bend 3 4 14 119.48377 -0.00000
27 Bend 4 3 13 119.52111 0.00001
28 Bend 4 5 6 117.16261 0.00000
29 Bend 4 5 11 121.93943 0.00005
30 Bend 5 4 14 118.83490 0.00002
31 Bend 5 6 7 121.49089 -0.00001
32 Bend 5 6 8 121.68733 0.00004
33 Bend 5 11 16 108.14832 0.00012
34 Bend 6 5 11 120.87147 -0.00005
35 Bend 6 7 15 118.92252 -0.00002
36 Bend 6 8 9 117.79808 0.00004
37 Bend 6 8 10 117.03134 -0.00002
38 Bend 7 6 8 116.81961 -0.00003
39 Bend 9 8 10 125.16068 -0.00002
40 Torsion 1 2 3 4 -179.81997 0.00001
41 Torsion 1 2 3 13 0.27060 -0.00000
42 Torsion 1 2 7 6 178.64370 -0.00003
43 Torsion 1 2 7 15 -1.69773 -0.00008
44 Torsion 2 3 4 5 0.83068 0.00002
45 Torsion 2 3 4 14 -179.23315 -0.00000
46 Torsion 2 7 6 5 1.54043 0.00003
47 Torsion 2 7 6 8 -178.98648 0.00000
48 Torsion 3 2 1 12 0.26074 0.00002
49 Torsion 3 2 7 6 -1.62880 -0.00004
50 Torsion 3 2 7 15 178.02977 -0.00009
51 Torsion 3 4 5 6 -0.92724 -0.00004
52 Torsion 3 4 5 11 -179.06976 -0.00004
53 Torsion 4 3 2 7 0.46869 0.00002
54 Torsion 4 5 6 7 -0.25363 0.00002
55 Torsion 4 5 6 8 -179.70102 0.00004
56 Torsion 4 5 11 16 3.18500 -0.00002
57 Torsion 5 4 3 13 -179.25924 0.00003
58 Torsion 5 6 7 15 -178.12455 0.00007
59 Torsion 5 6 8 9 -28.75666 -0.00004
60 Torsion 5 6 8 10 152.32812 -0.00005
61 Torsion 6 5 4 14 179.13619 -0.00002
62 Torsion 6 5 11 16 -174.88956 -0.00003
63 Torsion 7 2 1 12 179.97618 0.00001
64 Torsion 7 2 3 13 -179.44074 0.00001
65 Torsion 7 6 5 11 177.90992 0.00002
66 Torsion 7 6 8 9 151.77136 -0.00002
67 Torsion 7 6 8 10 -27.14387 -0.00002
68 Torsion 8 6 5 11 -1.53747 0.00005
69 Torsion 8 6 7 15 1.34855 0.00004
70 Torsion 11 5 4 14 0.99366 -0.00002
71 Torsion 13 3 4 14 0.67693 0.00001
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 369
number of shells: 151
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 18.0 434
C 0.70 49 15.0 434
N 0.65 49 16.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 764
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.74067E-07
Largest S eigenvalue : 8.32608E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
6.74D-07 1.79D-06 6.10D-06 8.33D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Time after variat. SCF: 3020.1
Time prior to 1st pass: 3020.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250574
Stack Space remaining (MW): 62.26 62256852
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -586.7559811479 -1.18D+03 4.38D-05 8.21D-05 3047.8
d= 0,ls=0.0,diis 2 -586.7559921668 -1.10D-05 1.77D-05 7.34D-06 3076.3
d= 0,ls=0.0,diis 3 -586.7559872082 4.96D-06 1.37D-05 5.37D-05 3104.3
d= 0,ls=0.0,diis 4 -586.7559923804 -5.17D-06 5.13D-06 5.79D-06 3133.1
d= 0,ls=0.0,diis 5 -586.7559928679 -4.87D-07 1.84D-06 8.18D-07 3161.8
Total DFT energy = -586.755992867878
One electron energy = -1984.788135967804
Coulomb energy = 876.185695232712
Exchange-Corr. energy = -74.951108035957
Nuclear repulsion energy = 596.797555903169
Numeric. integr. density = 79.999993746925
Total iterative time = 141.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.881129D+01
MO Center= 2.3D+00, 7.6D-01, -3.0D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.553295 11 O s 292 0.461799 11 O s
300 0.047645 11 O s 126 0.029517 5 C s
155 -0.026474 6 C s
Vector 2 Occ=2.000000D+00 E=-1.880708D+01
MO Center= -3.2D+00, 7.2D-01, 4.3D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.553288 1 O s 2 0.461856 1 O s
10 0.043421 1 O s
Vector 3 Occ=2.000000D+00 E=-1.878170D+01
MO Center= 1.9D+00, -1.8D+00, -8.2D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.553240 9 O s 234 0.461882 9 O s
246 -0.055474 9 O s 242 0.048387 9 O s
217 0.037889 8 N s
Vector 4 Occ=2.000000D+00 E=-1.878094D+01
MO Center= 3.7D-01, -2.7D+00, 4.3D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.553244 10 O s 263 0.461879 10 O s
275 -0.054937 10 O s 271 0.048209 10 O s
217 0.037446 8 N s 72 0.031190 3 C s
Vector 5 Occ=2.000000D+00 E=-1.420920D+01
MO Center= 9.2D-01, -1.7D+00, -1.5D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.559855 8 N s 205 0.455966 8 N s
213 0.054201 8 N s 209 0.027219 8 N s
Vector 6 Occ=2.000000D+00 E=-9.984788D+00
MO Center= 1.0D+00, 7.8D-01, -1.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565884 5 C s 118 0.450591 5 C s
126 0.057140 5 C s 122 0.040884 5 C s
Vector 7 Occ=2.000000D+00 E=-9.974028D+00
MO Center= -1.8D+00, 7.8D-01, 2.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565873 2 C s 31 0.450626 2 C s
39 0.071059 2 C s 35 0.037171 2 C s
53 -0.025396 2 C dxx
Vector 8 Occ=2.000000D+00 E=-9.959743D+00
MO Center= 2.6D-01, -4.2D-01, -4.2D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565845 6 C s 147 0.450451 6 C s
155 0.061649 6 C s 151 0.037862 6 C s
217 -0.029886 8 N s 172 -0.025768 6 C dyy
Vector 9 Occ=2.000000D+00 E=-9.926350D+00
MO Center= -1.1D+00, 2.0D+00, 1.7D-01, r^2= 6.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.559876 3 C s 60 0.445998 3 C s
88 0.081380 4 C s 89 0.064927 4 C s
68 0.043629 3 C s 64 0.043195 3 C s
155 0.028432 6 C s
Vector 10 Occ=2.000000D+00 E=-9.924961D+00
MO Center= 2.5D-01, 2.0D+00, -1.0D-02, r^2= 6.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.559887 4 C s 89 0.445989 4 C s
59 -0.081473 3 C s 60 -0.064798 3 C s
97 0.047246 4 C s 93 0.040685 4 C s
184 0.030748 7 C s
Vector 11 Occ=2.000000D+00 E=-9.918042D+00
MO Center= -1.1D+00, -4.2D-01, 1.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565770 7 C s 176 0.450545 7 C s
180 0.046277 7 C s 101 -0.038364 4 C s
43 0.035750 2 C s 97 0.035514 4 C s
184 0.031280 7 C s
Vector 12 Occ=2.000000D+00 E=-1.127791D+00
MO Center= 1.0D+00, -2.0D+00, -1.8D-01, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.397854 8 N s 238 0.265882 9 O s
267 0.259468 10 O s 242 0.147507 9 O s
271 0.144730 10 O s 213 0.142673 8 N s
205 -0.139160 8 N s 204 -0.093444 8 N s
234 -0.090623 9 O s 217 0.088970 8 N s
Vector 13 Occ=2.000000D+00 E=-1.004906D+00
MO Center= 2.1D+00, 8.7D-01, -2.5D-01, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.498921 11 O s 300 0.336011 11 O s
292 -0.168487 11 O s 126 0.159146 5 C s
122 0.145095 5 C s 155 -0.116564 6 C s
291 -0.110482 11 O s 127 -0.092642 5 C px
97 -0.087790 4 C s 360 0.085820 16 H s
Vector 14 Occ=2.000000D+00 E=-9.972692D-01
MO Center= -2.9D+00, 8.7D-01, 4.0D-01, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.504720 1 O s 10 0.331552 1 O s
2 -0.169984 1 O s 35 0.145004 2 C s
39 0.117353 2 C s 1 -0.111502 1 O s
320 0.087385 12 H s 184 -0.079664 7 C s
36 -0.072720 2 C px 68 -0.068060 3 C s
Vector 15 Occ=2.000000D+00 E=-9.647578D-01
MO Center= 1.1D+00, -2.0D+00, -1.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.355453 9 O s 267 -0.356228 10 O s
271 -0.235876 10 O s 242 0.233288 9 O s
210 0.152684 8 N px 212 -0.121207 8 N pz
234 -0.119543 9 O s 263 0.119962 10 O s
206 0.106838 8 N px 208 -0.084650 8 N pz
Vector 16 Occ=2.000000D+00 E=-8.151183D-01
MO Center= -2.2D-01, 4.5D-01, 3.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.264280 6 C s 180 0.206812 7 C s
93 0.179084 4 C s 122 0.178076 5 C s
64 0.176386 3 C s 35 0.158406 2 C s
296 -0.105277 11 O s 147 -0.095284 6 C s
6 -0.090459 1 O s 184 0.080483 7 C s
Vector 17 Occ=2.000000D+00 E=-7.429734D-01
MO Center= -4.0D-02, 3.2D-01, 9.2D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.259201 6 C s 64 0.246183 3 C s
93 0.222873 4 C s 211 -0.132450 8 N py
209 -0.128890 8 N s 267 0.122990 10 O s
35 0.120359 2 C s 238 0.115844 9 O s
217 0.113753 8 N s 271 0.097769 10 O s
Vector 18 Occ=2.000000D+00 E=-7.015941D-01
MO Center= -5.8D-01, 6.6D-01, 9.0D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.265635 2 C s 180 0.255464 7 C s
122 -0.241088 5 C s 93 -0.205085 4 C s
296 0.113900 11 O s 6 -0.110323 1 O s
184 0.101128 7 C s 176 -0.094473 7 C s
31 -0.091326 2 C s 43 -0.084151 2 C s
Vector 19 Occ=2.000000D+00 E=-6.471560D-01
MO Center= 1.3D-02, 2.1D-01, 2.8D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.262978 3 C s 122 -0.217171 5 C s
209 0.215900 8 N s 180 -0.154872 7 C s
267 -0.145563 10 O s 238 -0.141610 9 O s
153 -0.133097 6 C py 213 0.129562 8 N s
271 -0.128331 10 O s 211 0.127293 8 N py
Vector 20 Occ=2.000000D+00 E=-5.986990D-01
MO Center= 2.8D-01, 8.3D-01, -1.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.221020 4 C s 180 0.181601 7 C s
35 -0.174121 2 C s 122 -0.147900 5 C s
97 0.129031 4 C s 297 0.124451 11 O px
298 0.122572 11 O py 124 0.119526 5 C py
152 -0.106806 6 C px 361 0.100437 16 H s
Vector 21 Occ=2.000000D+00 E=-5.740538D-01
MO Center= -1.2D+00, 4.7D-01, 1.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.176830 8 N s 7 0.175247 1 O px
8 -0.137110 1 O py 151 -0.137284 6 C s
35 0.131765 2 C s 11 0.122860 1 O px
321 -0.122578 12 H s 3 0.120093 1 O px
93 0.120062 4 C s 64 -0.118504 3 C s
Vector 22 Occ=2.000000D+00 E=-5.273947D-01
MO Center= 5.6D-01, 5.4D-01, -6.9D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.222056 3 C s 130 -0.166707 5 C s
297 -0.160576 11 O px 102 0.157916 4 C px
123 0.151167 5 C px 184 0.136892 7 C s
298 -0.136455 11 O py 132 -0.121604 5 C py
180 0.121477 7 C s 209 -0.116226 8 N s
Vector 23 Occ=2.000000D+00 E=-5.082480D-01
MO Center= 1.4D-01, -5.9D-01, 5.9D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -0.201433 10 O s 267 -0.194183 10 O s
209 0.192326 8 N s 242 -0.167042 9 O s
238 -0.165485 9 O s 151 -0.154521 6 C s
297 -0.142118 11 O px 7 -0.139943 1 O px
101 -0.132362 4 C s 180 0.121169 7 C s
Vector 24 Occ=2.000000D+00 E=-4.875073D-01
MO Center= 3.4D-01, -3.4D-01, -8.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.198148 4 C s 72 0.168858 3 C s
210 0.168648 8 N px 212 0.164470 8 N pz
43 -0.144929 2 C s 241 0.128646 9 O pz
124 -0.120196 5 C py 65 0.116003 3 C px
94 -0.112971 4 C px 37 -0.111108 2 C py
Vector 25 Occ=2.000000D+00 E=-4.747130D-01
MO Center= 4.5D-01, -7.0D-01, -8.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.212427 8 N pz 72 0.186614 3 C s
211 0.148171 8 N py 239 0.142065 9 O px
208 0.138714 8 N pz 270 0.134720 10 O pz
130 -0.132139 5 C s 216 0.129337 8 N pz
242 0.118816 9 O s 238 0.117012 9 O s
Vector 26 Occ=2.000000D+00 E=-4.637631D-01
MO Center= -2.5D-01, -6.2D-01, 1.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 0.196960 10 O s 267 0.176378 10 O s
212 -0.146126 8 N pz 211 0.138590 8 N py
269 -0.127712 10 O py 36 0.114011 2 C px
7 -0.111154 1 O px 331 -0.110317 13 H s
268 -0.107636 10 O px 43 0.098797 2 C s
Vector 27 Occ=2.000000D+00 E=-4.523736D-01
MO Center= 5.7D-01, -8.7D-01, -1.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -0.211837 9 O s 210 0.203112 8 N px
238 -0.175516 9 O s 271 0.168525 10 O s
239 -0.142586 9 O px 269 -0.142232 10 O py
267 0.137226 10 O s 241 0.134379 9 O pz
206 0.132535 8 N px 65 -0.112577 3 C px
Vector 28 Occ=2.000000D+00 E=-4.186308D-01
MO Center= -2.2D-01, 1.1D+00, 5.9D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.208154 4 C py 341 0.190765 14 H s
91 0.145618 4 C py 340 0.143970 14 H s
182 0.142597 7 C py 351 -0.135900 15 H s
64 -0.114817 3 C s 122 -0.115340 5 C s
151 0.111379 6 C s 35 0.110083 2 C s
Vector 29 Occ=2.000000D+00 E=-4.035305D-01
MO Center= -5.0D-01, 5.2D-01, 5.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.179168 7 C px 152 0.165427 6 C px
177 -0.128348 7 C px 37 -0.123777 2 C py
331 0.120188 13 H s 7 -0.115814 1 O px
148 0.115741 6 C px 66 0.114061 3 C py
65 -0.097180 3 C px 122 0.093644 5 C s
Vector 30 Occ=2.000000D+00 E=-3.994287D-01
MO Center= -1.6D-01, 6.9D-01, 2.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.173150 5 C pz 299 0.173026 11 O pz
38 0.154730 2 C pz 9 0.146595 1 O pz
303 0.145226 11 O pz 13 0.124120 1 O pz
295 0.117559 11 O pz 96 0.114590 4 C pz
67 0.109637 3 C pz 121 0.110062 5 C pz
Vector 31 Occ=2.000000D+00 E=-3.872785D-01
MO Center= -7.7D-01, 3.9D-01, 1.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.189177 1 O py 10 -0.170120 1 O s
351 0.154612 15 H s 297 0.143899 11 O px
12 0.140051 1 O py 298 -0.135670 11 O py
6 -0.134205 1 O s 4 0.132034 1 O py
182 -0.128655 7 C py 186 -0.128856 7 C py
Vector 32 Occ=2.000000D+00 E=-3.713149D-01
MO Center= -5.9D-01, 7.7D-01, 8.8D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.239521 1 O pz 299 -0.228478 11 O pz
13 0.205949 1 O pz 303 -0.194698 11 O pz
38 0.172221 2 C pz 5 0.163151 1 O pz
295 -0.155556 11 O pz 125 -0.149838 5 C pz
34 0.111064 2 C pz 121 -0.097110 5 C pz
Vector 33 Occ=2.000000D+00 E=-3.463990D-01
MO Center= 5.4D-01, 9.3D-01, -5.9D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 0.231765 11 O py 101 -0.189823 4 C s
300 -0.176967 11 O s 302 0.176781 11 O py
72 -0.163862 3 C s 294 0.161244 11 O py
297 -0.158096 11 O px 94 -0.153008 4 C px
8 0.145066 1 O py 65 0.145647 3 C px
Vector 34 Occ=2.000000D+00 E=-3.379112D-01
MO Center= -1.4D+00, 8.4D-01, 2.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.185820 1 O py 72 -0.175113 3 C s
37 -0.169494 2 C py 10 -0.159486 1 O s
41 -0.154966 2 C py 66 0.155520 3 C py
12 0.144238 1 O py 182 0.136189 7 C py
4 0.130078 1 O py 130 0.128928 5 C s
Vector 35 Occ=2.000000D+00 E=-2.984808D-01
MO Center= -3.7D-01, 6.6D-01, 5.5D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.243287 1 O pz 299 0.241072 11 O pz
13 0.215790 1 O pz 303 0.212647 11 O pz
5 0.165958 1 O pz 295 0.164311 11 O pz
154 -0.136490 6 C pz 96 -0.119427 4 C pz
183 -0.119617 7 C pz 67 -0.116388 3 C pz
Vector 36 Occ=2.000000D+00 E=-2.755594D-01
MO Center= 1.1D+00, -2.1D+00, -1.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.326012 3 C s 130 -0.261470 5 C s
241 0.258403 9 O pz 270 -0.257712 10 O pz
217 0.236737 8 N s 245 0.225539 9 O pz
274 -0.226267 10 O pz 159 -0.182263 6 C s
239 0.181402 9 O px 237 0.176573 9 O pz
Vector 37 Occ=2.000000D+00 E=-2.699580D-01
MO Center= -1.8D-01, 1.3D-01, 1.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.190338 3 C pz 96 0.186268 4 C pz
154 -0.186411 6 C pz 268 0.183305 10 O px
272 0.163358 10 O px 183 -0.154735 7 C pz
71 0.147716 3 C pz 100 0.145428 4 C pz
158 -0.145773 6 C pz 264 0.127315 10 O px
Vector 38 Occ=2.000000D+00 E=-2.590830D-01
MO Center= 9.9D-01, -1.8D+00, -1.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.268655 9 O py 244 0.241604 9 O py
269 0.237918 10 O py 273 0.205250 10 O py
217 -0.196149 8 N s 236 0.187869 9 O py
265 0.168418 10 O py 153 0.120324 6 C py
268 -0.120905 10 O px 272 -0.118793 10 O px
Vector 39 Occ=2.000000D+00 E=-2.379667D-01
MO Center= 9.6D-01, -1.8D+00, -2.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.303346 9 O py 244 0.278597 9 O py
268 0.214442 10 O px 236 0.208689 9 O py
272 0.186870 10 O px 270 -0.153559 10 O pz
264 0.149179 10 O px 273 -0.134289 10 O py
274 -0.130495 10 O pz 269 -0.125318 10 O py
Vector 40 Occ=2.000000D+00 E=-2.104334D-01
MO Center= -4.5D-01, 7.0D-01, 6.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.205861 1 O pz 299 -0.195644 11 O pz
13 0.193759 1 O pz 38 -0.184179 2 C pz
303 -0.184495 11 O pz 125 0.180295 5 C pz
42 -0.166253 2 C pz 129 0.163258 5 C pz
5 0.140775 1 O pz 183 -0.137893 7 C pz
Vector 41 Occ=0.000000D+00 E=-1.210050D-01
MO Center= 6.0D-01, -1.1D+00, -1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.322716 3 C s 216 -0.251498 8 N pz
212 -0.236740 8 N pz 130 -0.215177 5 C s
245 0.201813 9 O pz 274 0.194101 10 O pz
241 0.191273 9 O pz 270 0.181542 10 O pz
214 -0.170917 8 N px 71 -0.165241 3 C pz
Vector 42 Occ=0.000000D+00 E=-6.333424D-02
MO Center= -6.1D-02, 5.4D-01, 1.8D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.443071 4 C pz 100 0.329491 4 C pz
162 -0.330465 6 C pz 191 0.315338 7 C pz
75 -0.298108 3 C pz 187 0.279009 7 C pz
96 0.238061 4 C pz 220 0.228718 8 N pz
71 -0.206857 3 C pz 246 0.206611 9 O s
Vector 43 Occ=0.000000D+00 E=-4.105909D-02
MO Center= -2.9D-01, 1.6D+00, 2.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.747042 2 C s 343 -0.747661 14 H s
333 -0.721736 13 H s 217 0.619136 8 N s
74 0.498363 3 C py 161 0.470723 6 C py
101 -0.437508 4 C s 103 0.431892 4 C py
45 0.424293 2 C py 130 0.392830 5 C s
Vector 44 Occ=0.000000D+00 E=-3.926156D-02
MO Center= -1.2D+00, 1.7D+00, -6.4D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.099164 2 C s 333 -0.972706 13 H s
343 -0.777230 14 H s 74 0.723157 3 C py
72 0.640469 3 C s 102 0.626501 4 C px
161 0.520256 6 C py 101 -0.511906 4 C s
323 -0.478245 12 H s 45 0.412339 2 C py
Vector 45 Occ=0.000000D+00 E=-3.467892D-02
MO Center= 1.2D-01, 2.3D+00, 8.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.681344 2 C s 101 -1.689146 4 C s
72 1.359578 3 C s 103 -1.184794 4 C py
343 1.113167 14 H s 130 -1.098444 5 C s
74 0.987890 3 C py 73 0.956184 3 C px
102 0.840503 4 C px 333 -0.702028 13 H s
Vector 46 Occ=0.000000D+00 E=-9.188170D-03
MO Center= -3.4D-01, 2.7D+00, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.485640 4 C s 72 2.431189 3 C s
333 -1.763669 13 H s 343 -1.672345 14 H s
217 -1.081242 8 N s 43 -0.995114 2 C s
73 -0.922509 3 C px 323 0.848847 12 H s
102 0.814481 4 C px 363 0.791627 16 H s
Vector 47 Occ=0.000000D+00 E= 8.583248D-03
MO Center= -1.2D+00, -1.1D+00, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 -3.590541 15 H s 43 3.270259 2 C s
102 3.136409 4 C px 190 -3.070896 7 C py
101 -2.901385 4 C s 161 2.802516 6 C py
217 2.524020 8 N s 132 -2.096035 5 C py
45 1.789487 2 C py 189 -1.769897 7 C px
Vector 48 Occ=0.000000D+00 E= 2.166909D-02
MO Center= -9.1D-01, 6.1D-01, 1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.885172 3 C s 130 -4.191182 5 C s
333 -3.603904 13 H s 217 3.562017 8 N s
102 3.137264 4 C px 74 2.782885 3 C py
353 2.553409 15 H s 132 -2.211404 5 C py
159 -2.205169 6 C s 188 -1.817627 7 C s
Vector 49 Occ=0.000000D+00 E= 3.372986D-02
MO Center= -2.9D-01, 2.1D+00, -8.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.919537 14 H s 103 -4.615582 4 C py
333 -3.907580 13 H s 72 3.388091 3 C s
101 -3.247312 4 C s 74 3.058017 3 C py
43 2.767410 2 C s 130 -1.993473 5 C s
363 -1.696712 16 H s 73 1.621932 3 C px
Vector 50 Occ=0.000000D+00 E= 3.826791D-02
MO Center= -5.2D-01, 1.6D+00, 3.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 1.223165 9 O s 162 -0.999419 6 C pz
72 0.990055 3 C s 218 -0.877206 8 N px
220 0.874122 8 N pz 275 -0.820575 10 O s
133 0.767864 5 C pz 343 0.726207 14 H s
75 0.689345 3 C pz 43 0.685642 2 C s
Vector 51 Occ=0.000000D+00 E= 5.543116D-02
MO Center= -2.2D-01, 8.2D-01, 3.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.070710 3 C s 130 -3.657383 5 C s
159 -2.680281 6 C s 160 -2.185447 6 C px
217 2.145272 8 N s 132 -2.114108 5 C py
101 2.074536 4 C s 44 -1.947541 2 C px
188 -1.841054 7 C s 161 1.768566 6 C py
Vector 52 Occ=0.000000D+00 E= 5.819882D-02
MO Center= -2.9D-01, -1.9D-01, -3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.508741 3 C s 130 -5.988956 5 C s
159 -3.834498 6 C s 102 3.759258 4 C px
132 -3.571672 5 C py 44 -3.313739 2 C px
161 3.255344 6 C py 73 3.135668 3 C px
160 -2.911580 6 C px 333 2.782118 13 H s
Vector 53 Occ=0.000000D+00 E= 6.169779D-02
MO Center= -8.3D-01, 2.1D+00, 1.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.312480 2 C s 130 2.173880 5 C s
323 -2.034495 12 H s 343 -1.980846 14 H s
188 1.944844 7 C s 73 -1.924294 3 C px
102 1.932987 4 C px 159 1.922367 6 C s
45 1.871340 2 C py 333 -1.734789 13 H s
Vector 54 Occ=0.000000D+00 E= 6.906540D-02
MO Center= 6.4D-01, 1.1D+00, -5.8D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.859265 4 C s 43 -4.756159 2 C s
44 -3.969118 2 C px 74 -3.518588 3 C py
102 -3.347361 4 C px 363 3.253234 16 H s
353 -2.911662 15 H s 73 -2.843847 3 C px
190 -2.645254 7 C py 323 -2.517579 12 H s
Vector 55 Occ=0.000000D+00 E= 7.171971D-02
MO Center= -3.4D-01, 4.5D-01, 1.2D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.779193 3 C s 102 1.640712 4 C px
132 -1.620527 5 C py 130 -1.541744 5 C s
75 -1.187756 3 C pz 101 1.035139 4 C s
343 -0.880938 14 H s 161 0.861717 6 C py
159 -0.805736 6 C s 133 0.783720 5 C pz
Vector 56 Occ=0.000000D+00 E= 8.091816D-02
MO Center= -9.5D-01, 1.5D+00, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.095917 3 C s 102 9.198120 4 C px
130 -8.571553 5 C s 132 -6.298262 5 C py
73 6.228373 3 C px 43 5.794615 2 C s
343 -5.317289 14 H s 159 -3.674184 6 C s
323 2.216359 12 H s 161 2.046730 6 C py
Vector 57 Occ=0.000000D+00 E= 9.252255D-02
MO Center= -9.0D-01, 2.4D+00, 5.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 -6.085308 13 H s 101 5.662857 4 C s
161 4.476297 6 C py 73 -4.424434 3 C px
43 -3.789741 2 C s 217 3.451211 8 N s
74 3.419545 3 C py 130 2.927550 5 C s
103 2.886911 4 C py 45 -2.306466 2 C py
Vector 58 Occ=0.000000D+00 E= 9.449712D-02
MO Center= -2.4D-01, 6.9D-01, 4.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.037029 2 C s 102 9.784681 4 C px
101 -9.323293 4 C s 72 8.675251 3 C s
73 8.506984 3 C px 130 -7.763069 5 C s
132 -5.036056 5 C py 343 -4.415844 14 H s
74 3.373367 3 C py 45 3.121068 2 C py
Vector 59 Occ=0.000000D+00 E= 9.790454D-02
MO Center= -6.5D-01, 7.2D-01, -2.2D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -2.672344 2 C pz 43 2.617372 2 C s
217 -2.415053 8 N s 101 -2.163798 4 C s
133 2.092728 5 C pz 72 1.999942 3 C s
102 1.942509 4 C px 191 1.794497 7 C pz
162 -1.772033 6 C pz 74 1.703351 3 C py
Vector 60 Occ=0.000000D+00 E= 1.031674D-01
MO Center= 3.2D-01, 8.7D-01, -1.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.252851 4 C s 217 7.888615 8 N s
131 6.284768 5 C px 72 6.216328 3 C s
43 -5.434824 2 C s 74 -5.305859 3 C py
44 -5.197280 2 C px 159 -5.066121 6 C s
333 4.608228 13 H s 130 -4.435378 5 C s
Vector 61 Occ=0.000000D+00 E= 1.068956D-01
MO Center= -4.5D-01, 1.5D-02, 3.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.130481 3 C s 101 9.127658 4 C s
130 -7.402764 5 C s 132 -6.337942 5 C py
43 -5.371988 2 C s 45 -5.031151 2 C py
159 -4.798190 6 C s 74 -4.286309 3 C py
103 -4.164415 4 C py 333 3.968097 13 H s
Vector 62 Occ=0.000000D+00 E= 1.136077D-01
MO Center= -4.9D-02, 4.9D-01, -1.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.748984 3 C s 101 5.454777 4 C s
43 -4.557376 2 C s 45 -4.110391 2 C py
130 -3.931120 5 C s 133 -3.349454 5 C pz
132 -2.519213 5 C py 73 -2.348245 3 C px
103 -2.160590 4 C py 104 2.120926 4 C pz
Vector 63 Occ=0.000000D+00 E= 1.152966D-01
MO Center= -4.0D-01, 4.5D-01, 9.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.234900 2 C s 162 3.113594 6 C pz
101 -2.874242 4 C s 75 2.793528 3 C pz
73 2.484189 3 C px 104 -2.192586 4 C pz
46 -2.161246 2 C pz 102 1.984640 4 C px
45 1.732244 2 C py 130 -1.516605 5 C s
Vector 64 Occ=0.000000D+00 E= 1.206870D-01
MO Center= -8.6D-01, 9.4D-01, 1.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.342099 4 C s 72 16.923775 3 C s
43 -16.596063 2 C s 45 -11.519099 2 C py
103 -10.570539 4 C py 130 -9.643852 5 C s
73 -7.988198 3 C px 188 -7.888597 7 C s
343 7.567954 14 H s 159 -6.944871 6 C s
Vector 65 Occ=0.000000D+00 E= 1.231816D-01
MO Center= -1.1D+00, -4.4D-03, 1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -22.630074 4 C s 43 22.317190 2 C s
73 11.876958 3 C px 45 10.072879 2 C py
74 8.384190 3 C py 190 -7.817377 7 C py
353 -7.748591 15 H s 217 6.966583 8 N s
102 6.023770 4 C px 103 -5.756092 4 C py
Vector 66 Occ=0.000000D+00 E= 1.308223D-01
MO Center= 8.2D-02, 7.7D-01, -4.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.797977 4 C s 72 17.569327 3 C s
130 -12.387907 5 C s 43 -11.605848 2 C s
132 -11.519476 5 C py 159 -8.526383 6 C s
74 -7.397152 3 C py 102 6.010486 4 C px
188 -5.792878 7 C s 45 -4.129782 2 C py
Vector 67 Occ=0.000000D+00 E= 1.431442D-01
MO Center= 1.9D-01, 2.7D-01, 1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.364299 3 C s 102 14.229816 4 C px
130 -11.028834 5 C s 132 -9.865760 5 C py
131 -8.618142 5 C px 343 -7.805800 14 H s
189 -5.373182 7 C px 353 -5.175106 15 H s
190 -4.856317 7 C py 73 4.320411 3 C px
Vector 68 Occ=0.000000D+00 E= 1.470657D-01
MO Center= 7.6D-02, 1.9D-01, 1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.717837 3 C s 132 -10.334430 5 C py
130 -9.531237 5 C s 162 -7.892083 6 C pz
101 7.657092 4 C s 275 -6.489017 10 O s
159 -6.147941 6 C s 246 5.672291 9 O s
102 5.300143 4 C px 220 5.291778 8 N pz
Vector 69 Occ=0.000000D+00 E= 1.587196D-01
MO Center= -2.0D-01, 1.2D-01, 4.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.408924 3 C s 130 -15.637185 5 C s
132 -12.873950 5 C py 102 12.143430 4 C px
159 -8.561032 6 C s 75 -5.451770 3 C pz
46 5.382577 2 C pz 73 5.354373 3 C px
133 -5.232412 5 C pz 191 -5.071253 7 C pz
Vector 70 Occ=0.000000D+00 E= 1.648220D-01
MO Center= -3.3D-01, 4.8D-01, -1.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 35.617640 3 C s 130 -24.927888 5 C s
102 19.110898 4 C px 132 -17.490475 5 C py
159 -13.116295 6 C s 217 10.598152 8 N s
103 -7.792291 4 C py 188 -7.181328 7 C s
101 6.902315 4 C s 161 6.701379 6 C py
Vector 71 Occ=0.000000D+00 E= 1.687875D-01
MO Center= -4.8D-01, 3.9D-01, -8.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.417914 3 C s 130 -24.882002 5 C s
102 18.049113 4 C px 132 -16.726226 5 C py
73 13.528983 3 C px 159 -13.211865 6 C s
44 -10.030865 2 C px 160 -9.507513 6 C px
103 -8.300447 4 C py 189 7.540946 7 C px
Vector 72 Occ=0.000000D+00 E= 1.728194D-01
MO Center= -2.2D-02, -1.6D-01, -1.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.906548 2 C s 72 21.363915 3 C s
73 18.378819 3 C px 130 -17.060602 5 C s
101 -16.150497 4 C s 217 -15.211631 8 N s
102 14.389575 4 C px 103 -9.218672 4 C py
161 -7.743182 6 C py 132 -7.622314 5 C py
Vector 73 Occ=0.000000D+00 E= 1.793041D-01
MO Center= -7.8D-01, 7.4D-01, 4.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.766952 3 C s 130 -22.607621 5 C s
101 19.126880 4 C s 132 -16.363453 5 C py
159 -14.026554 6 C s 188 -10.844385 7 C s
43 -10.782341 2 C s 102 10.687287 4 C px
44 -10.210156 2 C px 217 8.865401 8 N s
Vector 74 Occ=0.000000D+00 E= 1.853945D-01
MO Center= -1.8D-01, 4.6D-01, -5.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.102697 4 C s 43 -18.666912 2 C s
73 -16.039698 3 C px 217 -12.659374 8 N s
130 11.624484 5 C s 102 -9.500260 4 C px
161 -9.056519 6 C py 72 -9.004588 3 C s
132 7.033720 5 C py 45 -6.751781 2 C py
Vector 75 Occ=0.000000D+00 E= 1.868300D-01
MO Center= 3.3D-03, 3.1D-01, 1.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 58.610410 4 C s 43 -48.606362 2 C s
45 -25.546863 2 C py 73 -22.850196 3 C px
72 21.009611 3 C s 74 -15.016311 3 C py
102 -13.644988 4 C px 159 -11.239226 6 C s
188 -11.114013 7 C s 131 10.954409 5 C px
Vector 76 Occ=0.000000D+00 E= 1.984677D-01
MO Center= 1.8D-01, 6.3D-02, -3.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.944889 2 C s 217 -10.611162 8 N s
101 -10.085236 4 C s 102 9.891640 4 C px
73 8.625738 3 C px 72 7.671765 3 C s
161 -6.369012 6 C py 130 -6.137009 5 C s
74 4.916569 3 C py 275 4.048826 10 O s
Vector 77 Occ=0.000000D+00 E= 2.071131D-01
MO Center= -1.6D-01, -4.0D-01, 1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.393702 4 C s 43 -15.740929 2 C s
74 -8.943505 3 C py 72 8.653803 3 C s
45 -7.229367 2 C py 159 -5.903581 6 C s
130 -5.801925 5 C s 188 -5.344494 7 C s
73 -4.950490 3 C px 44 -4.840691 2 C px
Vector 78 Occ=0.000000D+00 E= 2.092280D-01
MO Center= 5.3D-01, 1.7D-01, 2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.427350 3 C s 130 -15.125119 5 C s
217 -13.252426 8 N s 132 -10.996124 5 C py
102 8.927274 4 C px 103 -8.680967 4 C py
101 6.555010 4 C s 159 -6.542339 6 C s
161 -5.450331 6 C py 188 -5.342285 7 C s
Vector 79 Occ=0.000000D+00 E= 2.179706D-01
MO Center= 1.1D-01, 7.0D-01, 2.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 44.475170 3 C s 130 -32.624796 5 C s
102 26.380254 4 C px 43 18.129599 2 C s
132 -17.038034 5 C py 103 -15.379053 4 C py
73 15.067342 3 C px 159 -13.887958 6 C s
74 12.959929 3 C py 101 -9.798809 4 C s
Vector 80 Occ=0.000000D+00 E= 2.294923D-01
MO Center= -7.4D-01, 7.0D-02, 3.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.353569 4 C s 43 -15.061444 2 C s
72 13.459385 3 C s 132 -11.001427 5 C py
73 -8.402815 3 C px 189 8.178623 7 C px
45 -6.421930 2 C py 44 -6.186171 2 C px
130 -5.888765 5 C s 161 5.860743 6 C py
Vector 81 Occ=0.000000D+00 E= 2.393889D-01
MO Center= -9.3D-01, 5.7D-01, -2.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 20.183958 4 C px 72 19.558988 3 C s
43 18.614279 2 C s 130 -16.987678 5 C s
73 16.122564 3 C px 132 -12.866904 5 C py
101 -11.196483 4 C s 343 -6.525972 14 H s
45 5.765593 2 C py 217 -5.695206 8 N s
Vector 82 Occ=0.000000D+00 E= 2.477565D-01
MO Center= -3.8D-01, -3.5D-01, -4.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 10.328236 6 C px 44 8.665818 2 C px
218 -8.656682 8 N px 72 -7.808708 3 C s
103 7.513639 4 C py 246 7.351705 9 O s
189 -7.094622 7 C px 74 -6.718919 3 C py
190 6.716931 7 C py 161 -5.811723 6 C py
Vector 83 Occ=0.000000D+00 E= 2.482620D-01
MO Center= -6.8D-01, 1.1D-01, 2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 38.339320 3 C s 43 37.110180 2 C s
102 29.591079 4 C px 130 -28.542595 5 C s
101 -28.235214 4 C s 73 27.539488 3 C px
132 -19.389961 5 C py 103 -14.913437 4 C py
74 13.292498 3 C py 190 -11.681569 7 C py
Vector 84 Occ=0.000000D+00 E= 2.544178D-01
MO Center= -2.6D-01, 8.5D-01, -2.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.476353 2 C s 102 25.671736 4 C px
73 25.442057 3 C px 101 -24.532049 4 C s
72 23.487957 3 C s 130 -22.611394 5 C s
45 10.089371 2 C py 132 -9.923493 5 C py
103 -7.162809 4 C py 74 6.660529 3 C py
Vector 85 Occ=0.000000D+00 E= 2.606126D-01
MO Center= -7.4D-02, 4.5D-01, -1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 55.407785 3 C s 130 -36.308053 5 C s
101 30.498418 4 C s 132 -29.717242 5 C py
102 21.272579 4 C px 159 -21.189198 6 C s
45 -14.711501 2 C py 188 -14.188227 7 C s
43 -13.350881 2 C s 160 -10.434295 6 C px
Vector 86 Occ=0.000000D+00 E= 2.707321D-01
MO Center= 9.7D-01, 4.5D-01, -3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 6.225354 5 C pz 162 -4.986896 6 C pz
46 -3.941758 2 C pz 191 3.510290 7 C pz
44 3.443041 2 C px 104 -3.440886 4 C pz
217 3.036174 8 N s 72 2.931507 3 C s
132 -2.569351 5 C py 75 2.510306 3 C pz
Vector 87 Occ=0.000000D+00 E= 2.739727D-01
MO Center= 1.0D+00, -7.6D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.932683 2 C s 101 -26.047495 4 C s
102 19.027622 4 C px 73 18.109324 3 C px
72 16.871846 3 C s 130 -16.946277 5 C s
217 10.951319 8 N s 74 9.518130 3 C py
103 -8.550455 4 C py 45 8.474125 2 C py
Vector 88 Occ=0.000000D+00 E= 2.862109D-01
MO Center= 2.2D-01, -6.0D-01, 3.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -13.237401 4 C s 43 12.569594 2 C s
74 10.994706 3 C py 217 -6.846425 8 N s
219 -6.798787 8 N py 102 6.468276 4 C px
162 -5.799210 6 C pz 246 5.706181 9 O s
333 -5.136812 13 H s 220 5.023777 8 N pz
Vector 89 Occ=0.000000D+00 E= 2.912627D-01
MO Center= 1.8D-01, 6.5D-01, -4.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 12.671287 4 C py 343 -8.700209 14 H s
102 6.793263 4 C px 161 6.051137 6 C py
44 5.209496 2 C px 162 5.024855 6 C pz
188 4.821666 7 C s 43 4.582792 2 C s
97 4.499770 4 C s 131 -4.243937 5 C px
Vector 90 Occ=0.000000D+00 E= 2.967255D-01
MO Center= -1.8D-01, -7.1D-02, -1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -10.712591 3 C s 45 10.495809 2 C py
190 -10.248687 7 C py 103 9.786473 4 C py
43 8.118388 2 C s 101 -7.856209 4 C s
74 -7.715916 3 C py 161 6.366744 6 C py
130 6.142941 5 C s 333 5.833250 13 H s
Vector 91 Occ=0.000000D+00 E= 2.978556D-01
MO Center= -4.3D-01, 4.2D-01, 2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.907821 4 C s 43 -24.972371 2 C s
72 24.357475 3 C s 45 -16.452536 2 C py
130 -16.485529 5 C s 132 -13.280929 5 C py
159 -12.101628 6 C s 188 -11.384833 7 C s
189 7.231827 7 C px 44 -6.502469 2 C px
Vector 92 Occ=0.000000D+00 E= 3.076611D-01
MO Center= 4.2D-01, -6.4D-01, -3.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.410036 2 C s 101 -17.950036 4 C s
73 16.190883 3 C px 102 15.560546 4 C px
72 15.431071 3 C s 130 -11.469718 5 C s
132 -9.685924 5 C py 190 -9.574358 7 C py
45 9.097114 2 C py 103 -7.462236 4 C py
Vector 93 Occ=0.000000D+00 E= 3.149180D-01
MO Center= 1.5D-01, -2.0D-01, -1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.962287 3 C s 101 23.477502 4 C s
130 -23.363536 5 C s 132 -17.125037 5 C py
159 -16.074371 6 C s 160 -14.534680 6 C px
43 -12.299101 2 C s 74 -12.083470 3 C py
189 11.817851 7 C px 44 -10.161821 2 C px
Vector 94 Occ=0.000000D+00 E= 3.207571D-01
MO Center= -4.0D-02, -3.7D-01, 1.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.211851 2 C s 101 -17.111143 4 C s
73 10.645383 3 C px 45 9.930572 2 C py
102 6.634068 4 C px 14 -5.311573 1 O s
130 -5.069565 5 C s 103 4.836253 4 C py
353 4.412992 15 H s 131 4.214366 5 C px
Vector 95 Occ=0.000000D+00 E= 3.271423D-01
MO Center= 1.3D+00, -4.8D-01, -9.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.422176 3 C s 132 -19.759598 5 C py
130 -17.948720 5 C s 102 13.252454 4 C px
159 -11.150125 6 C s 161 10.217800 6 C py
73 9.317452 3 C px 190 -7.007696 7 C py
304 -6.787511 11 O s 131 6.719394 5 C px
Vector 96 Occ=0.000000D+00 E= 3.299554D-01
MO Center= -1.1D+00, -4.0D-01, 8.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.964993 1 O s 43 -5.850172 2 C s
219 -4.970366 8 N py 101 4.051939 4 C s
155 4.031388 6 C s 304 3.927517 11 O s
73 -3.881463 3 C px 44 3.194543 2 C px
218 2.790555 8 N px 189 2.485841 7 C px
Vector 97 Occ=0.000000D+00 E= 3.478958D-01
MO Center= 3.9D-01, -2.4D-01, -5.3D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.023586 2 C s 101 -21.518334 4 C s
102 17.703958 4 C px 73 12.751991 3 C px
72 10.939351 3 C s 189 -10.894655 7 C px
131 -10.681785 5 C px 160 10.022961 6 C px
130 -9.892224 5 C s 132 -8.522047 5 C py
Vector 98 Occ=0.000000D+00 E= 3.498857D-01
MO Center= -2.7D-01, -8.5D-01, 3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 37.639850 3 C s 101 34.271417 4 C s
130 -23.685203 5 C s 43 -23.007170 2 C s
132 -16.816909 5 C py 159 -16.208957 6 C s
45 -15.281658 2 C py 188 -11.531647 7 C s
103 -9.271619 4 C py 160 -7.246136 6 C px
Vector 99 Occ=0.000000D+00 E= 3.546900D-01
MO Center= -2.2D-01, -5.0D-01, 4.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 40.129484 3 C s 130 -27.260833 5 C s
132 -21.857570 5 C py 101 19.999280 4 C s
102 16.040993 4 C px 159 -15.023933 6 C s
189 13.125874 7 C px 160 -11.626463 6 C px
188 -9.324705 7 C s 44 -8.830467 2 C px
Vector 100 Occ=0.000000D+00 E= 3.626228D-01
MO Center= 1.2D+00, -8.5D-01, -3.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.066196 2 C s 72 11.336673 3 C s
102 10.920848 4 C px 73 10.032486 3 C px
101 -10.075737 4 C s 130 -8.746819 5 C s
217 -8.474933 8 N s 45 5.718016 2 C py
132 -5.486280 5 C py 218 -5.507246 8 N px
Vector 101 Occ=0.000000D+00 E= 3.852282D-01
MO Center= 7.7D-01, 1.0D-01, -4.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.661417 2 C s 72 22.161627 3 C s
101 -19.610962 4 C s 130 -19.233364 5 C s
102 18.655273 4 C px 73 18.073991 3 C px
217 -14.278783 8 N s 304 10.272419 11 O s
132 -9.978455 5 C py 275 9.586756 10 O s
Vector 102 Occ=0.000000D+00 E= 3.871282D-01
MO Center= -7.5D-01, -1.9D-01, 9.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.658707 3 C s 217 22.311794 8 N s
130 -21.663351 5 C s 73 16.579431 3 C px
160 -16.387261 6 C px 44 -15.309488 2 C px
102 14.486839 4 C px 132 -14.540639 5 C py
43 13.902488 2 C s 189 13.874692 7 C px
Vector 103 Occ=0.000000D+00 E= 4.104151D-01
MO Center= -2.0D-01, 1.2D+00, 9.8D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.315528 3 C s 101 17.818986 4 C s
217 15.449471 8 N s 43 -12.767914 2 C s
130 -11.195379 5 C s 132 -10.225930 5 C py
159 -7.943861 6 C s 275 -7.971888 10 O s
45 -7.563743 2 C py 188 -6.612979 7 C s
Vector 104 Occ=0.000000D+00 E= 4.293544D-01
MO Center= -9.9D-03, 3.2D-01, -4.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 27.967298 8 N s 161 13.199221 6 C py
160 -10.988582 6 C px 246 -11.004168 9 O s
159 -7.338103 6 C s 130 -6.990133 5 C s
275 -6.960516 10 O s 184 -6.586765 7 C s
132 -6.363194 5 C py 72 6.026401 3 C s
Vector 105 Occ=0.000000D+00 E= 4.332542D-01
MO Center= -8.6D-01, 1.0D+00, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.246444 3 C s 43 -8.954902 2 C s
101 8.943894 4 C s 45 -7.909365 2 C py
130 -7.866480 5 C s 44 7.441670 2 C px
103 -7.237178 4 C py 73 -7.165091 3 C px
68 -7.124061 3 C s 14 6.662208 1 O s
Vector 106 Occ=0.000000D+00 E= 4.396667D-01
MO Center= -3.4D-01, 1.0D+00, 1.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 9.855130 8 N s 246 -6.800830 9 O s
160 -6.562827 6 C px 161 5.832955 6 C py
101 4.928698 4 C s 190 -4.938695 7 C py
218 4.896745 8 N px 44 -3.998918 2 C px
72 3.880165 3 C s 189 3.807040 7 C px
Vector 107 Occ=0.000000D+00 E= 4.459238D-01
MO Center= -3.6D-01, 8.7D-01, 1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.583071 4 C s 304 8.425937 11 O s
184 7.364016 7 C s 246 7.335661 9 O s
74 -7.200540 3 C py 97 -6.767436 4 C s
72 6.658053 3 C s 43 -6.580241 2 C s
130 -6.442716 5 C s 188 -6.135866 7 C s
Vector 108 Occ=0.000000D+00 E= 4.644442D-01
MO Center= 4.2D-01, 4.5D-01, -5.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.925718 4 C s 43 -14.215302 2 C s
72 13.629696 3 C s 217 8.674461 8 N s
45 -8.188501 2 C py 132 -8.145460 5 C py
130 -6.972379 5 C s 159 -6.117604 6 C s
73 -5.910464 3 C px 161 4.888599 6 C py
Vector 109 Occ=0.000000D+00 E= 4.684338D-01
MO Center= 4.3D-01, -1.2D+00, -2.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -20.220594 10 O s 246 19.575506 9 O s
72 13.544594 3 C s 218 -13.046123 8 N px
220 10.946712 8 N pz 132 -8.462474 5 C py
219 -7.111831 8 N py 102 5.802640 4 C px
130 -5.821126 5 C s 184 -5.503307 7 C s
Vector 110 Occ=0.000000D+00 E= 4.702888D-01
MO Center= -2.3D-01, 1.0D+00, 8.5D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 11.040713 9 O s 275 -9.173481 10 O s
218 -8.015111 8 N px 220 6.024334 8 N pz
189 -4.456460 7 C px 162 -4.352967 6 C pz
160 4.015795 6 C px 44 3.475536 2 C px
219 -3.240429 8 N py 217 -2.772952 8 N s
Vector 111 Occ=0.000000D+00 E= 4.878736D-01
MO Center= -1.2D+00, 8.2D-01, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.084166 3 C s 130 -23.105445 5 C s
102 17.408860 4 C px 132 -16.863226 5 C py
73 11.076885 3 C px 159 -11.102384 6 C s
44 -6.956110 2 C px 14 -6.741653 1 O s
101 6.632726 4 C s 188 -6.648857 7 C s
Vector 112 Occ=0.000000D+00 E= 4.974436D-01
MO Center= -3.0D-01, 3.0D-01, -1.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.682260 3 C s 101 13.682665 4 C s
130 -10.513947 5 C s 43 -9.410010 2 C s
132 -9.214896 5 C py 155 -8.480746 6 C s
159 -6.911227 6 C s 188 -5.695676 7 C s
45 -5.421245 2 C py 189 4.829859 7 C px
Vector 113 Occ=0.000000D+00 E= 5.042517D-01
MO Center= -2.3D-01, 9.5D-01, 1.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.096021 3 C s 101 9.864382 4 C s
217 9.054117 8 N s 130 -8.618264 5 C s
132 -8.413820 5 C py 43 -7.405306 2 C s
159 -7.112504 6 C s 155 -6.959224 6 C s
161 5.755743 6 C py 188 -5.420763 7 C s
Vector 114 Occ=0.000000D+00 E= 5.125835D-01
MO Center= -2.4D-01, 9.9D-01, 1.2D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.382277 2 C s 101 -13.472425 4 C s
102 7.952121 4 C px 73 7.878027 3 C px
39 7.283980 2 C s 74 6.526415 3 C py
126 -6.275979 5 C s 72 6.217085 3 C s
45 6.134814 2 C py 130 -5.008381 5 C s
Vector 115 Occ=0.000000D+00 E= 5.170811D-01
MO Center= 5.6D-01, 9.0D-01, 8.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.864836 2 C s 101 -28.875067 4 C s
73 15.489150 3 C px 102 13.185290 4 C px
45 12.035850 2 C py 74 10.881168 3 C py
126 -7.624645 5 C s 155 6.830317 6 C s
130 -5.974350 5 C s 103 -5.860417 4 C py
Vector 116 Occ=0.000000D+00 E= 5.240160D-01
MO Center= -1.5D+00, 6.9D-01, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.159792 3 C s 130 -25.735878 5 C s
102 20.808851 4 C px 132 -17.096820 5 C py
73 16.399140 3 C px 43 14.588304 2 C s
159 -11.441399 6 C s 103 -9.213368 4 C py
101 -8.742421 4 C s 126 -7.343359 5 C s
Vector 117 Occ=0.000000D+00 E= 5.401544D-01
MO Center= -5.1D-01, 7.1D-01, 8.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.964538 3 C s 130 -24.090170 5 C s
102 16.527323 4 C px 73 14.918707 3 C px
132 -14.564965 5 C py 159 -11.891542 6 C s
43 11.103913 2 C s 126 8.529605 5 C s
103 -8.454299 4 C py 68 -7.314505 3 C s
Vector 118 Occ=0.000000D+00 E= 5.477660D-01
MO Center= -8.0D-01, 1.0D+00, 1.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 11.037926 4 C px 43 8.631297 2 C s
72 8.209440 3 C s 132 -7.600331 5 C py
130 -6.608126 5 C s 161 6.031222 6 C py
101 -5.659525 4 C s 39 -5.539707 2 C s
73 4.764074 3 C px 343 -4.207418 14 H s
Vector 119 Occ=0.000000D+00 E= 5.537815D-01
MO Center= -1.2D-01, 1.1D+00, -2.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 12.301680 4 C px 43 10.825034 2 C s
101 -8.055232 4 C s 217 7.725317 8 N s
132 -7.495189 5 C py 72 7.272137 3 C s
161 6.537744 6 C py 130 -6.292000 5 C s
39 -5.676224 2 C s 73 5.236664 3 C px
Vector 120 Occ=0.000000D+00 E= 5.679894D-01
MO Center= -4.3D-01, 1.2D+00, 2.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.255298 8 N s 101 -4.307094 4 C s
155 -4.229247 6 C s 43 4.075910 2 C s
97 3.639453 4 C s 161 3.615623 6 C py
246 -2.932469 9 O s 45 2.845517 2 C py
103 2.543442 4 C py 104 -2.403039 4 C pz
Vector 121 Occ=0.000000D+00 E= 5.802356D-01
MO Center= -3.1D-01, 4.5D-01, 1.9D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.252179 8 N s 68 7.704180 3 C s
39 -6.677545 2 C s 246 -5.442962 9 O s
161 4.993755 6 C py 74 3.573084 3 C py
101 -2.944284 4 C s 160 -2.692141 6 C px
185 -2.426585 7 C px 332 -2.226017 13 H s
Vector 122 Occ=0.000000D+00 E= 5.911480D-01
MO Center= -1.0D-01, 1.4D+00, 4.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.748374 4 C s 43 -12.554652 2 C s
74 -10.812987 3 C py 103 9.576175 4 C py
97 7.896545 4 C s 68 -7.787454 3 C s
132 -7.572739 5 C py 126 -6.713300 5 C s
73 -6.425339 3 C px 342 -6.149859 14 H s
Vector 123 Occ=0.000000D+00 E= 5.934832D-01
MO Center= -4.9D-01, 7.9D-01, -2.1D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.117787 2 C s 101 -13.645828 4 C s
73 11.908538 3 C px 45 8.317011 2 C py
190 -7.255735 7 C py 68 -6.534661 3 C s
184 6.004750 7 C s 102 5.188705 4 C px
130 -4.536719 5 C s 189 -4.232004 7 C px
Vector 124 Occ=0.000000D+00 E= 6.069345D-01
MO Center= -6.1D-01, 9.2D-01, 2.6D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -22.514928 4 C s 43 22.283617 2 C s
73 13.266742 3 C px 45 12.228769 2 C py
97 11.690191 4 C s 102 9.286410 4 C px
184 8.700014 7 C s 189 -7.270952 7 C px
68 -6.362010 3 C s 39 -5.416749 2 C s
Vector 125 Occ=0.000000D+00 E= 6.172202D-01
MO Center= -5.2D-01, 1.2D+00, 4.9D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.960306 3 C s 102 15.108923 4 C px
43 13.922450 2 C s 130 -12.962186 5 C s
97 12.603969 4 C s 101 -10.665525 4 C s
74 9.458035 3 C py 132 -8.251032 5 C py
73 6.969086 3 C px 190 5.782160 7 C py
Vector 126 Occ=0.000000D+00 E= 6.242844D-01
MO Center= -3.8D-01, 1.0D+00, 3.9D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.399584 5 C s 39 11.962272 2 C s
217 9.359508 8 N s 155 -8.337744 6 C s
43 6.537952 2 C s 68 -5.847831 3 C s
101 -5.760293 4 C s 304 -4.902727 11 O s
246 -4.674607 9 O s 102 4.551162 4 C px
Vector 127 Occ=0.000000D+00 E= 6.264728D-01
MO Center= -6.1D-01, 7.5D-01, 1.1D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.304326 5 C s 39 8.733950 2 C s
72 7.464780 3 C s 68 -6.666744 3 C s
155 -6.616146 6 C s 217 5.871624 8 N s
43 5.219572 2 C s 275 -4.954539 10 O s
130 -4.855095 5 C s 103 -4.618993 4 C py
Vector 128 Occ=0.000000D+00 E= 6.434328D-01
MO Center= -2.8D-01, 6.7D-01, 8.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.649352 2 C s 101 -9.358139 4 C s
39 8.353307 2 C s 45 8.295786 2 C py
103 7.507317 4 C py 190 -6.779908 7 C py
102 6.495538 4 C px 161 6.142048 6 C py
131 -5.778522 5 C px 72 -5.748679 3 C s
Vector 129 Occ=0.000000D+00 E= 6.445464D-01
MO Center= -7.6D-01, 2.5D-01, -9.3D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.706753 6 C s 184 4.723425 7 C s
68 -4.553062 3 C s 213 -3.952937 8 N s
217 -3.823753 8 N s 128 3.723887 5 C py
97 -3.639452 4 C s 39 -3.416839 2 C s
185 -3.295218 7 C px 41 3.160016 2 C py
Vector 130 Occ=0.000000D+00 E= 6.690573D-01
MO Center= -5.5D-01, 1.3D-01, 1.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.966986 8 N s 155 -7.818962 6 C s
72 7.234931 3 C s 39 5.825448 2 C s
130 -5.007157 5 C s 132 -4.859997 5 C py
102 4.538498 4 C px 161 4.170332 6 C py
275 -4.174736 10 O s 185 3.331590 7 C px
Vector 131 Occ=0.000000D+00 E= 6.866958D-01
MO Center= 1.3D+00, 1.8D-01, -7.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.677776 8 N s 217 -4.592860 8 N s
101 3.865541 4 C s 126 3.620899 5 C s
97 -3.386469 4 C s 161 -3.174707 6 C py
184 -2.535182 7 C s 72 2.227959 3 C s
43 -2.059130 2 C s 209 -1.854004 8 N s
Vector 132 Occ=0.000000D+00 E= 6.894875D-01
MO Center= 1.5D-01, 6.7D-01, 4.1D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.711182 5 C s 43 -12.540350 2 C s
97 -12.187714 4 C s 72 -12.065406 3 C s
68 11.659510 3 C s 101 10.585587 4 C s
102 -8.518105 4 C px 130 8.547949 5 C s
73 -7.966221 3 C px 39 -7.497909 2 C s
Vector 133 Occ=0.000000D+00 E= 7.063677D-01
MO Center= -3.1D-01, 5.4D-01, 3.7D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -10.819097 7 C s 39 9.900771 2 C s
155 9.526597 6 C s 72 -8.719627 3 C s
130 7.379321 5 C s 101 -6.971342 4 C s
132 5.243009 5 C py 43 5.065053 2 C s
213 -4.594355 8 N s 97 4.549042 4 C s
Vector 134 Occ=0.000000D+00 E= 7.161490D-01
MO Center= -2.9D-01, -5.0D-01, -1.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.236067 6 C s 184 -9.713936 7 C s
39 8.019674 2 C s 213 7.637339 8 N s
101 6.704591 4 C s 217 -5.029573 8 N s
43 -4.556782 2 C s 73 -3.851288 3 C px
185 -3.641541 7 C px 68 -3.486809 3 C s
Vector 135 Occ=0.000000D+00 E= 7.328877D-01
MO Center= -6.0D-01, 5.9D-01, -3.4D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.248608 4 C s 43 -2.600851 2 C s
39 1.737711 2 C s 73 -1.737619 3 C px
45 -1.455754 2 C py 187 1.380332 7 C pz
246 1.334473 9 O s 275 -1.338612 10 O s
184 -1.325624 7 C s 155 1.233923 6 C s
Vector 136 Occ=0.000000D+00 E= 7.438882D-01
MO Center= -1.1D+00, 8.6D-01, 3.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.406081 4 C s 184 -7.328367 7 C s
43 -6.434675 2 C s 155 5.960140 6 C s
39 5.392364 2 C s 73 -3.347075 3 C px
45 -3.323371 2 C py 185 -2.856635 7 C px
74 -2.719998 3 C py 102 -2.637053 4 C px
Vector 137 Occ=0.000000D+00 E= 7.636085D-01
MO Center= -9.2D-02, 2.0D-01, 5.2D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.246760 7 C s 39 6.642822 2 C s
213 -5.329345 8 N s 155 4.562992 6 C s
101 3.973415 4 C s 43 -3.792647 2 C s
156 -3.434190 6 C px 74 -2.969980 3 C py
128 -2.890345 5 C py 14 -2.811949 1 O s
Vector 138 Occ=0.000000D+00 E= 7.766470D-01
MO Center= -6.3D-01, 1.3D+00, 1.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.129056 2 C py 128 -8.855299 5 C py
69 8.180957 3 C px 184 7.077985 7 C s
98 6.868631 4 C px 68 -6.312926 3 C s
185 -6.242234 7 C px 70 6.071343 3 C py
99 -5.896846 4 C py 101 5.487123 4 C s
Vector 139 Occ=0.000000D+00 E= 7.895479D-01
MO Center= 5.1D-02, 6.1D-01, -3.8D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.624134 7 C s 41 7.389647 2 C py
72 -7.285665 3 C s 157 -5.519233 6 C py
155 -5.292603 6 C s 132 5.122406 5 C py
126 4.788340 5 C s 102 -4.694991 4 C px
130 4.591009 5 C s 69 4.212582 3 C px
Vector 140 Occ=0.000000D+00 E= 8.029289D-01
MO Center= 2.8D-01, 3.5D-01, 2.4D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.641329 3 C s 130 -9.708634 5 C s
68 -7.090699 3 C s 102 7.091691 4 C px
132 -6.875068 5 C py 155 5.433037 6 C s
101 5.147719 4 C s 159 -4.975478 6 C s
14 4.074914 1 O s 103 -4.093210 4 C py
Vector 141 Occ=0.000000D+00 E= 8.109783D-01
MO Center= -5.1D-02, -5.0D-01, -1.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.444386 8 N s 72 -6.452112 3 C s
126 -6.083996 5 C s 41 -4.670088 2 C py
155 -4.607911 6 C s 184 -4.553833 7 C s
130 4.442389 5 C s 157 4.258842 6 C py
102 -4.194930 4 C px 68 4.103976 3 C s
Vector 142 Occ=0.000000D+00 E= 8.251761D-01
MO Center= 3.3D-01, -3.9D-01, 1.9D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.540086 5 C s 72 -6.559417 3 C s
157 -6.578073 6 C py 102 -6.211311 4 C px
217 6.146462 8 N s 132 5.898208 5 C py
213 -5.889631 8 N s 41 4.663153 2 C py
39 -4.616072 2 C s 189 4.463623 7 C px
Vector 143 Occ=0.000000D+00 E= 8.533620D-01
MO Center= 9.3D-02, 1.9D-01, -1.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.649049 7 C s 156 11.429903 6 C px
128 8.885932 5 C py 97 -7.872188 4 C s
213 -6.606384 8 N s 185 6.083819 7 C px
72 -5.810347 3 C s 40 -4.848388 2 C px
98 -4.298375 4 C px 101 -4.313647 4 C s
Vector 144 Occ=0.000000D+00 E= 8.697944D-01
MO Center= 8.6D-02, 3.0D-01, -3.3D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.689834 3 C s 130 -11.560665 5 C s
132 -9.251072 5 C py 159 -6.622988 6 C s
101 6.523217 4 C s 102 6.351648 4 C px
217 4.922624 8 N s 157 -4.829340 6 C py
126 4.802977 5 C s 127 -4.819908 5 C px
Vector 145 Occ=0.000000D+00 E= 8.766891D-01
MO Center= -2.5D-01, -3.5D-01, 5.4D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.547089 8 N s 189 -6.273775 7 C px
275 -5.921784 10 O s 73 -5.855739 3 C px
184 -5.320515 7 C s 43 -5.113674 2 C s
44 4.890134 2 C px 72 -4.587222 3 C s
130 4.574304 5 C s 160 4.582472 6 C px
Vector 146 Occ=0.000000D+00 E= 9.039459D-01
MO Center= -1.1D-01, 3.1D-01, 1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.727102 7 C s 156 7.737950 6 C px
97 -7.611399 4 C s 304 7.289005 11 O s
43 6.605947 2 C s 130 -6.584531 5 C s
72 6.386299 3 C s 102 6.158298 4 C px
127 -6.138200 5 C px 73 5.868547 3 C px
Vector 147 Occ=0.000000D+00 E= 9.134321D-01
MO Center= -2.1D-01, 5.7D-01, 3.4D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.437381 4 C s 72 14.976062 3 C s
43 -12.089913 2 C s 130 -10.379814 5 C s
40 8.101683 2 C px 14 7.587521 1 O s
159 -7.493861 6 C s 132 -7.402555 5 C py
45 -7.171431 2 C py 188 -6.022406 7 C s
Vector 148 Occ=0.000000D+00 E= 9.316576D-01
MO Center= 1.3D-01, 4.0D-02, 1.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.465933 3 C s 155 -7.587142 6 C s
130 -6.916794 5 C s 132 -6.064355 5 C py
128 -5.259160 5 C py 102 5.186203 4 C px
68 -4.418682 3 C s 97 4.164987 4 C s
304 3.974143 11 O s 184 3.517038 7 C s
Vector 149 Occ=0.000000D+00 E= 9.400867D-01
MO Center= -7.9D-01, 7.6D-01, 8.9D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.612252 2 C s 101 -9.205024 4 C s
73 5.604114 3 C px 45 5.493492 2 C py
184 4.922392 7 C s 213 4.939102 8 N s
14 -4.213287 1 O s 40 -3.691964 2 C px
102 3.582061 4 C px 157 3.051725 6 C py
Vector 150 Occ=0.000000D+00 E= 9.690293D-01
MO Center= -1.4D-01, 6.3D-01, 1.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 5.996206 6 C py 213 5.763334 8 N s
68 5.159671 3 C s 101 -5.018362 4 C s
43 4.831919 2 C s 97 -3.845302 4 C s
70 -3.322013 3 C py 304 -3.331796 11 O s
14 -2.932221 1 O s 128 2.854615 5 C py
Vector 151 Occ=0.000000D+00 E= 9.963506D-01
MO Center= -1.6D-01, 7.8D-02, -5.3D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.343476 3 C s 126 6.832715 5 C s
130 -6.794779 5 C s 97 -6.238410 4 C s
68 5.769744 3 C s 157 -5.657545 6 C py
101 5.566896 4 C s 132 -4.658641 5 C py
155 -4.483462 6 C s 39 -4.162496 2 C s
Vector 152 Occ=0.000000D+00 E= 1.017968D+00
MO Center= 9.7D-01, 1.9D-01, -3.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.969052 6 C s 101 6.479970 4 C s
157 6.505470 6 C py 128 6.195629 5 C py
304 -6.008233 11 O s 131 5.494935 5 C px
43 -5.069587 2 C s 126 -4.541022 5 C s
214 -3.760759 8 N px 72 3.692059 3 C s
Vector 153 Occ=0.000000D+00 E= 1.022262D+00
MO Center= -9.7D-01, 3.8D-01, 1.9D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.997641 2 C s 68 -7.070983 3 C s
97 5.723700 4 C s 155 5.214359 6 C s
70 4.527338 3 C py 14 -3.927128 1 O s
72 -3.683336 3 C s 157 -3.653745 6 C py
44 -3.529370 2 C px 132 3.320991 5 C py
Vector 154 Occ=0.000000D+00 E= 1.022625D+00
MO Center= 2.4D-01, -7.8D-01, -1.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.698899 3 C s 155 -10.737855 6 C s
130 -8.135774 5 C s 126 6.935881 5 C s
97 -6.502763 4 C s 68 6.442240 3 C s
102 5.281980 4 C px 132 -5.276004 5 C py
304 5.022060 11 O s 39 -4.468621 2 C s
Vector 155 Occ=0.000000D+00 E= 1.025563D+00
MO Center= -9.6D-01, 2.8D-03, -2.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.442755 3 C s 97 -11.751952 4 C s
68 10.356321 3 C s 130 -9.667720 5 C s
132 -6.944844 5 C py 102 6.147141 4 C px
14 -5.574217 1 O s 44 -5.344302 2 C px
184 4.300598 7 C s 128 4.146339 5 C py
Vector 156 Occ=0.000000D+00 E= 1.040543D+00
MO Center= 4.2D-01, -1.5D-02, -1.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.047142 3 C s 101 15.564943 4 C s
130 -13.636875 5 C s 184 -11.067654 7 C s
132 -10.731698 5 C py 126 10.543951 5 C s
43 -9.415172 2 C s 159 -9.445882 6 C s
45 -7.547288 2 C py 39 7.393796 2 C s
Vector 157 Occ=0.000000D+00 E= 1.048558D+00
MO Center= 3.4D-01, 5.2D-03, 2.0D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 23.646321 5 C s 97 -22.289897 4 C s
68 20.739829 3 C s 39 -16.508605 2 C s
155 -15.238261 6 C s 184 11.033823 7 C s
99 9.097922 4 C py 127 -8.748903 5 C px
43 -8.078835 2 C s 70 -7.852084 3 C py
Vector 158 Occ=0.000000D+00 E= 1.052692D+00
MO Center= 3.3D-01, -1.3D-02, -2.2D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.155542 3 C s 130 -9.242012 5 C s
132 -7.978228 5 C py 102 6.869043 4 C px
213 5.571993 8 N s 217 5.197947 8 N s
159 -5.003988 6 C s 73 4.302860 3 C px
246 -4.106774 9 O s 39 -3.937935 2 C s
Vector 159 Occ=0.000000D+00 E= 1.057564D+00
MO Center= 7.3D-01, -7.0D-01, -2.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.724769 2 C s 155 14.471782 6 C s
68 -12.530664 3 C s 72 11.511656 3 C s
184 -10.833636 7 C s 126 -10.443037 5 C s
97 9.641228 4 C s 130 -8.014835 5 C s
159 -6.562734 6 C s 132 -6.151958 5 C py
Vector 160 Occ=0.000000D+00 E= 1.068499D+00
MO Center= -1.4D+00, 1.2D-01, 3.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.305338 6 C s 72 6.961723 3 C s
126 -6.130196 5 C s 130 -4.335360 5 C s
132 -4.125234 5 C py 101 3.196726 4 C s
157 2.990911 6 C py 159 -2.885782 6 C s
128 2.601971 5 C py 156 2.574510 6 C px
Vector 161 Occ=0.000000D+00 E= 1.072291D+00
MO Center= -2.9D-01, 1.2D-01, 1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.316920 2 C s 97 13.841897 4 C s
126 -13.133661 5 C s 184 -11.867262 7 C s
68 -11.605574 3 C s 155 5.835248 6 C s
99 -5.715675 4 C py 186 -5.718918 7 C py
101 5.460203 4 C s 69 -4.508794 3 C px
Vector 162 Occ=0.000000D+00 E= 1.081060D+00
MO Center= 1.5D-02, -3.6D-01, 4.4D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -18.789554 6 C s 126 18.491789 5 C s
184 14.985640 7 C s 39 -11.112125 2 C s
157 -9.479684 6 C py 68 8.789803 3 C s
186 6.636857 7 C py 72 4.835074 3 C s
127 -4.795833 5 C px 128 -4.541712 5 C py
Vector 163 Occ=0.000000D+00 E= 1.092634D+00
MO Center= -7.0D-01, 2.6D-01, -2.9D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.627927 3 C s 39 -8.469298 2 C s
97 -8.297271 4 C s 126 6.784320 5 C s
130 -6.651157 5 C s 101 5.941768 4 C s
132 -4.530538 5 C py 185 -4.189723 7 C px
157 -4.039645 6 C py 186 3.831389 7 C py
Vector 164 Occ=0.000000D+00 E= 1.096347D+00
MO Center= 9.0D-01, -7.1D-01, -8.1D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.503455 10 O s 72 -7.538755 3 C s
217 -5.866929 8 N s 132 5.006542 5 C py
130 4.619338 5 C s 246 -4.116996 9 O s
219 3.928423 8 N py 39 3.892061 2 C s
220 -3.736145 8 N pz 161 -3.486258 6 C py
Vector 165 Occ=0.000000D+00 E= 1.109069D+00
MO Center= -4.7D-01, 3.3D-01, 2.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 19.416069 7 C s 72 11.312931 3 C s
217 -10.268312 8 N s 126 9.938879 5 C s
155 -9.284933 6 C s 101 9.142476 4 C s
186 8.872048 7 C py 39 -8.704931 2 C s
97 -8.670734 4 C s 157 -8.535827 6 C py
Vector 166 Occ=0.000000D+00 E= 1.115422D+00
MO Center= 4.8D-02, 4.0D-01, 7.2D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.101147 5 C s 101 -8.646883 4 C s
43 8.304557 2 C s 73 4.824427 3 C px
39 -4.382439 2 C s 45 4.185635 2 C py
155 -4.098940 6 C s 157 -3.739442 6 C py
128 -3.472229 5 C py 68 3.447801 3 C s
Vector 167 Occ=0.000000D+00 E= 1.127595D+00
MO Center= -9.5D-02, -3.3D-02, -5.7D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 19.964728 7 C s 68 13.691874 3 C s
155 -11.737485 6 C s 39 -10.954245 2 C s
97 -8.210587 4 C s 156 7.526677 6 C px
127 -6.596576 5 C px 217 -6.078006 8 N s
126 5.962981 5 C s 43 5.724666 2 C s
Vector 168 Occ=0.000000D+00 E= 1.132626D+00
MO Center= 3.6D-01, 4.5D-01, -1.4D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -12.825846 4 C s 43 12.097755 2 C s
97 -11.447680 4 C s 68 10.255176 3 C s
217 -8.291496 8 N s 73 6.930600 3 C px
45 5.752386 2 C py 99 5.629741 4 C py
128 5.289287 5 C py 102 5.017116 4 C px
Vector 169 Occ=0.000000D+00 E= 1.150391D+00
MO Center= -2.8D-01, 2.2D-02, -1.1D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.385480 4 C s 184 -10.807730 7 C s
155 7.181283 6 C s 39 -6.163082 2 C s
101 -5.951447 4 C s 43 5.745269 2 C s
185 -5.592125 7 C px 69 -5.001186 3 C px
68 -4.400619 3 C s 10 4.096721 1 O s
Vector 170 Occ=0.000000D+00 E= 1.156126D+00
MO Center= 2.4D-01, -2.3D-01, 9.1D-03, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 14.323972 7 C s 126 13.372204 5 C s
39 -12.348983 2 C s 97 -12.085141 4 C s
217 11.592986 8 N s 155 -11.310270 6 C s
72 9.975331 3 C s 246 -9.573685 9 O s
40 -8.017293 2 C px 130 -8.003244 5 C s
Vector 171 Occ=0.000000D+00 E= 1.163724D+00
MO Center= -5.2D-01, 2.3D-01, 2.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 14.045479 3 C s 184 12.425223 7 C s
97 -11.308133 4 C s 155 -7.812705 6 C s
101 7.028171 4 C s 40 -6.874283 2 C px
43 -5.662882 2 C s 70 -5.380801 3 C py
156 4.500956 6 C px 186 4.243997 7 C py
Vector 172 Occ=0.000000D+00 E= 1.181852D+00
MO Center= -6.3D-01, 5.6D-01, 4.4D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 10.756195 2 C px 10 8.802762 1 O s
68 -8.558030 3 C s 72 -8.298458 3 C s
126 -7.767354 5 C s 101 -7.414148 4 C s
97 6.370750 4 C s 70 6.204984 3 C py
300 5.525790 11 O s 130 5.316490 5 C s
Vector 173 Occ=0.000000D+00 E= 1.190244D+00
MO Center= -2.0D-01, 1.3D+00, -1.4D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 20.161118 3 C s 155 -12.489793 6 C s
97 -10.155515 4 C s 184 9.052270 7 C s
39 -6.933542 2 C s 98 6.797678 4 C px
157 -5.611445 6 C py 69 5.128993 3 C px
70 -5.147212 3 C py 40 -4.932918 2 C px
Vector 174 Occ=0.000000D+00 E= 1.206763D+00
MO Center= 4.3D-01, -4.7D-01, -1.7D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.707215 10 O s 126 -8.769075 5 C s
217 -8.055111 8 N s 97 7.735723 4 C s
68 -7.114506 3 C s 39 6.652920 2 C s
127 5.325542 5 C px 155 5.094434 6 C s
99 -4.749694 4 C py 219 4.665062 8 N py
Vector 175 Occ=0.000000D+00 E= 1.209604D+00
MO Center= -2.2D-01, -2.2D-01, 8.2D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.798436 5 C s 275 11.618148 10 O s
72 -10.902638 3 C s 130 7.117041 5 C s
217 -6.911415 8 N s 68 6.589817 3 C s
132 6.518732 5 C py 246 -6.502076 9 O s
156 -5.620969 6 C px 159 5.436218 6 C s
Vector 176 Occ=0.000000D+00 E= 1.221994D+00
MO Center= 6.2D-01, 1.3D-01, -1.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.743777 2 C s 217 -9.928177 8 N s
101 7.946583 4 C s 43 -6.367732 2 C s
184 -5.745701 7 C s 213 5.412919 8 N s
275 4.704723 10 O s 242 -4.630216 9 O s
271 -4.473473 10 O s 73 -4.320155 3 C px
Vector 177 Occ=0.000000D+00 E= 1.233747D+00
MO Center= 6.3D-01, -7.7D-01, -2.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 16.986379 9 O s 217 -15.029917 8 N s
126 14.688076 5 C s 39 -11.279836 2 C s
218 -9.165613 8 N px 184 8.344910 7 C s
242 -7.143201 9 O s 155 -6.780054 6 C s
160 6.648828 6 C px 157 -6.595489 6 C py
Vector 178 Occ=0.000000D+00 E= 1.238653D+00
MO Center= -1.5D-01, -8.8D-02, 1.4D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 15.144738 7 C s 39 -11.195050 2 C s
155 -8.844886 6 C s 40 -8.294061 2 C px
68 7.157174 3 C s 10 -6.247877 1 O s
126 5.368606 5 C s 102 -5.148911 4 C px
43 -5.114262 2 C s 72 -5.038369 3 C s
Vector 179 Occ=0.000000D+00 E= 1.263035D+00
MO Center= 3.5D-01, -6.7D-01, -1.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 12.202333 10 O s 72 -10.470740 3 C s
271 -8.673998 10 O s 39 8.325437 2 C s
246 -7.929132 9 O s 132 7.649407 5 C py
242 7.389219 9 O s 126 -7.052383 5 C s
217 -6.173270 8 N s 130 6.142259 5 C s
Vector 180 Occ=0.000000D+00 E= 1.271395D+00
MO Center= -3.0D-01, 9.7D-01, 7.7D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 19.786411 3 C s 155 -17.786963 6 C s
43 -14.476873 2 C s 97 -13.221152 4 C s
98 13.138303 4 C px 101 12.613729 4 C s
69 11.599257 3 C px 184 10.890522 7 C s
72 -10.747033 3 C s 39 -10.036718 2 C s
Vector 181 Occ=0.000000D+00 E= 1.278181D+00
MO Center= 4.9D-01, -4.1D-01, 4.7D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 21.902050 2 C s 97 16.363100 4 C s
68 -15.250059 3 C s 184 -14.407774 7 C s
127 11.483458 5 C px 126 -9.907989 5 C s
155 9.366429 6 C s 99 -8.782341 4 C py
275 -8.567203 10 O s 186 -8.317543 7 C py
Vector 182 Occ=0.000000D+00 E= 1.291163D+00
MO Center= -2.6D-01, 9.7D-02, 2.5D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.495671 4 C s 155 -7.807790 6 C s
69 -7.729263 3 C px 41 -5.849157 2 C py
217 5.844743 8 N s 101 -5.215602 4 C s
43 5.156746 2 C s 102 4.646386 4 C px
213 -4.621091 8 N s 74 4.492619 3 C py
Vector 183 Occ=0.000000D+00 E= 1.299953D+00
MO Center= -6.9D-01, 2.8D-01, 7.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.984743 6 C s 184 9.543652 7 C s
72 -9.286588 3 C s 68 -9.012618 3 C s
217 -9.020225 8 N s 41 7.906373 2 C py
126 -7.553453 5 C s 97 6.640893 4 C s
127 6.089437 5 C px 130 6.052498 5 C s
Vector 184 Occ=0.000000D+00 E= 1.318351D+00
MO Center= -5.4D-01, 3.1D-01, 9.4D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.605829 3 C s 39 -13.068053 2 C s
97 -12.098643 4 C s 126 9.671519 5 C s
70 -5.265769 3 C py 99 5.184156 4 C py
40 -5.113034 2 C px 127 -4.968381 5 C px
10 -4.513668 1 O s 98 4.259918 4 C px
Vector 185 Occ=0.000000D+00 E= 1.330117D+00
MO Center= -6.4D-02, 3.8D-01, 6.3D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.854763 6 C s 184 -12.891961 7 C s
68 11.136392 3 C s 97 -11.101643 4 C s
156 -6.385945 6 C px 185 -4.813982 7 C px
217 -4.675024 8 N s 126 4.215906 5 C s
98 4.134534 4 C px 151 -3.755509 6 C s
Vector 186 Occ=0.000000D+00 E= 1.347756D+00
MO Center= -5.3D-01, 8.9D-01, 8.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.257853 6 C s 184 -5.950695 7 C s
126 -5.614693 5 C s 39 5.119137 2 C s
186 -4.438118 7 C py 97 -3.643537 4 C s
40 3.588014 2 C px 72 -3.422896 3 C s
10 3.405319 1 O s 157 3.245283 6 C py
Vector 187 Occ=0.000000D+00 E= 1.354501D+00
MO Center= 1.6D-01, 1.2D+00, -3.8D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 22.117282 7 C s 155 -14.600693 6 C s
127 -9.627034 5 C px 97 -9.234913 4 C s
39 -8.817064 2 C s 156 8.844120 6 C px
157 -7.548261 6 C py 40 -6.537765 2 C px
300 6.498528 11 O s 185 6.387668 7 C px
Vector 188 Occ=0.000000D+00 E= 1.367839D+00
MO Center= -4.4D-01, 1.4D+00, 7.8D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.842108 5 C s 68 -9.409894 3 C s
155 -8.113021 6 C s 98 -6.588374 4 C px
69 -6.241770 3 C px 41 -5.632485 2 C py
99 5.332062 4 C py 74 -4.818514 3 C py
128 4.309221 5 C py 70 -3.732987 3 C py
Vector 189 Occ=0.000000D+00 E= 1.380219D+00
MO Center= -9.6D-01, 8.9D-01, 1.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 14.124066 6 C px 128 12.567272 5 C py
185 9.415840 7 C px 39 -8.950826 2 C s
184 8.406900 7 C s 126 -6.727063 5 C s
98 -6.193955 4 C px 41 -6.112881 2 C py
70 -5.978201 3 C py 157 5.745199 6 C py
Vector 190 Occ=0.000000D+00 E= 1.400349D+00
MO Center= -6.2D-02, 3.5D-01, 1.7D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 24.271726 5 C s 97 -13.229463 4 C s
39 13.030507 2 C s 155 -12.145470 6 C s
127 -10.060205 5 C px 300 7.342926 11 O s
101 7.234810 4 C s 72 6.826617 3 C s
157 -6.070812 6 C py 184 -5.821060 7 C s
Vector 191 Occ=0.000000D+00 E= 1.403873D+00
MO Center= 3.7D-01, 7.6D-01, -1.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.511819 4 C s 127 8.890202 5 C px
72 -8.503674 3 C s 155 7.760230 6 C s
126 -7.579148 5 C s 300 -7.072069 11 O s
130 6.716360 5 C s 43 -5.220832 2 C s
102 -5.179180 4 C px 157 5.194778 6 C py
Vector 192 Occ=0.000000D+00 E= 1.410895D+00
MO Center= -2.0D-01, 5.8D-01, 1.8D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.738542 2 C s 72 -9.055819 3 C s
184 -8.944349 7 C s 43 -8.815257 2 C s
130 8.674588 5 C s 102 -8.482142 4 C px
73 -7.260546 3 C px 155 7.221466 6 C s
101 6.944213 4 C s 132 5.749124 5 C py
Vector 193 Occ=0.000000D+00 E= 1.421422D+00
MO Center= -1.2D+00, 4.7D-01, 1.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.261091 3 C s 41 -12.131230 2 C py
185 10.514344 7 C px 157 8.471210 6 C py
128 8.115176 5 C py 156 7.483094 6 C px
97 -7.346784 4 C s 70 -7.178111 3 C py
10 -6.370685 1 O s 40 -5.519342 2 C px
Vector 194 Occ=0.000000D+00 E= 1.446493D+00
MO Center= -2.4D-01, 6.6D-01, 7.9D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 24.128012 2 C s 184 -21.764068 7 C s
155 21.351177 6 C s 97 20.964681 4 C s
68 -20.330152 3 C s 126 -19.941181 5 C s
72 11.473544 3 C s 43 10.181899 2 C s
102 8.825103 4 C px 130 -8.377615 5 C s
Vector 195 Occ=0.000000D+00 E= 1.460549D+00
MO Center= 1.4D-01, -3.3D-01, 2.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 21.454253 6 C s 39 17.099844 2 C s
184 -15.401071 7 C s 126 -12.806742 5 C s
68 -12.675254 3 C s 97 12.391141 4 C s
186 -6.304703 7 C py 40 5.967405 2 C px
127 5.726317 5 C px 98 -4.800616 4 C px
Vector 196 Occ=0.000000D+00 E= 1.467532D+00
MO Center= -2.9D-01, 4.8D-01, 6.4D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 28.817761 7 C s 155 -22.057875 6 C s
126 19.839882 5 C s 68 17.135693 3 C s
97 -16.869645 4 C s 43 15.828674 2 C s
101 -15.019679 4 C s 39 -14.474426 2 C s
102 11.677107 4 C px 156 11.664778 6 C px
Vector 197 Occ=0.000000D+00 E= 1.485343D+00
MO Center= 4.6D-01, 1.3D+00, -9.6D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 24.733328 4 C s 68 -18.863732 3 C s
39 16.380047 2 C s 126 -15.731200 5 C s
155 14.660841 6 C s 184 -13.912854 7 C s
156 -6.962630 6 C px 127 6.352463 5 C px
185 -5.328921 7 C px 40 4.961014 2 C px
Vector 198 Occ=0.000000D+00 E= 1.515344D+00
MO Center= -1.3D-01, 4.9D-01, 4.5D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.496814 5 C s 157 -7.314071 6 C py
213 -5.361189 8 N s 73 -5.164077 3 C px
130 4.630118 5 C s 72 -4.306780 3 C s
127 -4.168475 5 C px 41 3.643727 2 C py
70 3.514351 3 C py 43 -3.386895 2 C s
Vector 199 Occ=0.000000D+00 E= 1.541399D+00
MO Center= 1.9D-01, -7.4D-01, -2.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.871466 3 C s 97 -6.798687 4 C s
43 -6.141239 2 C s 185 5.049580 7 C px
41 -4.779412 2 C py 102 -4.590216 4 C px
73 -4.339677 3 C px 101 3.929263 4 C s
190 3.853113 7 C py 45 -3.756669 2 C py
Vector 200 Occ=0.000000D+00 E= 1.563274D+00
MO Center= 8.6D-02, -7.0D-01, -1.3D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -12.773909 8 N s 126 12.523300 5 C s
155 -11.683184 6 C s 157 -10.467346 6 C py
97 -9.689899 4 C s 127 -8.919564 5 C px
184 7.912414 7 C s 156 6.783962 6 C px
68 5.890830 3 C s 101 5.276078 4 C s
Vector 201 Occ=0.000000D+00 E= 1.610912D+00
MO Center= -3.4D-01, -1.2D-01, 7.5D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.404278 7 C s 101 -5.359794 4 C s
43 5.202940 2 C s 73 4.027395 3 C px
97 -3.938194 4 C s 213 -3.270749 8 N s
156 3.077119 6 C px 45 2.689867 2 C py
351 -2.575653 15 H s 190 -2.450635 7 C py
Vector 202 Occ=0.000000D+00 E= 1.639908D+00
MO Center= 2.5D-01, -2.5D-01, 7.5D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.474885 3 C s 102 3.713344 4 C px
132 -3.459698 5 C py 130 -3.221788 5 C s
43 3.175329 2 C s 97 2.961029 4 C s
184 2.925643 7 C s 73 2.863094 3 C px
39 -2.815079 2 C s 155 -2.486085 6 C s
Vector 203 Occ=0.000000D+00 E= 1.654100D+00
MO Center= -3.5D-02, -4.5D-01, -2.4D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.896439 4 C s 184 -5.809069 7 C s
126 -5.758739 5 C s 157 5.412436 6 C py
68 -5.352798 3 C s 69 -3.924587 3 C px
39 3.895825 2 C s 127 3.848254 5 C px
98 -3.671197 4 C px 213 3.544661 8 N s
Vector 204 Occ=0.000000D+00 E= 1.704710D+00
MO Center= 1.1D+00, -3.4D-01, -2.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.395043 8 N s 215 5.374011 8 N py
157 5.209372 6 C py 155 -4.783471 6 C s
68 4.560088 3 C s 97 -3.486492 4 C s
214 -3.320190 8 N px 39 -3.190957 2 C s
40 -2.475941 2 C px 172 -2.067338 6 C dyy
Vector 205 Occ=0.000000D+00 E= 1.738250D+00
MO Center= 5.7D-01, -1.1D+00, -1.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.283697 7 C s 156 6.032659 6 C px
155 -4.440119 6 C s 214 -4.337678 8 N px
39 -3.888031 2 C s 242 3.431807 9 O s
271 -3.333499 10 O s 185 2.884982 7 C px
216 2.707213 8 N pz 40 -2.306095 2 C px
Vector 206 Occ=0.000000D+00 E= 1.752331D+00
MO Center= -7.1D-01, 1.9D-01, 3.7D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 6.555150 6 C py 213 5.072982 8 N s
215 4.762691 8 N py 184 -4.714686 7 C s
126 -3.964465 5 C s 156 -3.913544 6 C px
72 3.854811 3 C s 127 3.278352 5 C px
132 -2.553924 5 C py 101 2.501037 4 C s
Vector 207 Occ=0.000000D+00 E= 1.756882D+00
MO Center= -2.1D-01, -8.6D-02, 1.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.795790 5 C s 97 -3.773649 4 C s
157 -3.102331 6 C py 127 -2.801612 5 C px
214 2.704893 8 N px 155 -2.497944 6 C s
242 -2.257939 9 O s 72 -2.195498 3 C s
271 1.886085 10 O s 213 -1.812755 8 N s
Vector 208 Occ=0.000000D+00 E= 1.799300D+00
MO Center= 7.5D-01, -9.7D-01, -1.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 15.930606 8 N s 217 -9.044641 8 N s
157 4.697639 6 C py 209 -3.445430 8 N s
126 -3.233189 5 C s 215 2.967095 8 N py
102 2.822830 4 C px 232 -2.761739 8 N dzz
43 2.712797 2 C s 72 2.712752 3 C s
Vector 209 Occ=0.000000D+00 E= 1.863996D+00
MO Center= -1.3D-01, 1.5D+00, 2.0D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.908226 3 C s 98 5.415589 4 C px
97 -5.039143 4 C s 112 4.780630 4 C dxy
69 4.712161 3 C px 83 4.653045 3 C dxy
43 -3.262859 2 C s 101 3.216088 4 C s
156 -3.073951 6 C px 128 -2.848617 5 C py
Vector 210 Occ=0.000000D+00 E= 1.873188D+00
MO Center= 3.8D-03, 4.4D-01, 4.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.307236 8 N s 144 1.762036 5 C dyz
43 1.600062 2 C s 171 1.558515 6 C dxz
57 -1.544093 2 C dyz 156 1.551162 6 C px
185 1.540732 7 C px 217 -1.520359 8 N s
209 -1.494344 8 N s 84 -1.308335 3 C dxz
Vector 211 Occ=0.000000D+00 E= 1.883533D+00
MO Center= -2.7D-02, 1.8D-01, 7.7D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.728408 3 C s 184 4.666517 7 C s
155 -3.619403 6 C s 56 -3.034076 2 C dyy
101 2.737823 4 C s 130 -2.728819 5 C s
132 -2.666395 5 C py 68 2.598364 3 C s
156 2.540489 6 C px 40 -2.332642 2 C px
Vector 212 Occ=0.000000D+00 E= 1.908744D+00
MO Center= -2.4D-01, 3.0D-01, -7.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.753571 4 C s 68 -4.657387 3 C s
127 4.428791 5 C px 126 -4.288606 5 C s
155 3.891418 6 C s 157 3.835627 6 C py
39 3.412709 2 C s 213 -3.326335 8 N s
143 -3.089748 5 C dyy 184 -2.923703 7 C s
Vector 213 Occ=0.000000D+00 E= 1.917906D+00
MO Center= -1.1D+00, 4.0D-01, 1.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.595860 4 C s 68 -7.597429 3 C s
184 -6.931818 7 C s 127 6.291833 5 C px
155 6.277990 6 C s 126 -5.710974 5 C s
39 5.676017 2 C s 40 4.811512 2 C px
56 4.679284 2 C dyy 198 -4.495073 7 C dxx
Vector 214 Occ=0.000000D+00 E= 1.941240D+00
MO Center= -3.2D-01, 6.3D-03, 9.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.146978 6 C s 128 1.962471 5 C py
68 -1.850905 3 C s 69 -1.857740 3 C px
98 -1.799459 4 C px 198 1.764488 7 C dxx
199 1.737486 7 C dxy 56 -1.588094 2 C dyy
97 1.554585 4 C s 126 -1.521378 5 C s
Vector 215 Occ=0.000000D+00 E= 1.970187D+00
MO Center= -3.9D-02, -5.3D-01, -6.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.967505 7 C s 97 -7.252661 4 C s
155 -6.910408 6 C s 68 6.871942 3 C s
156 6.155806 6 C px 40 -5.830660 2 C px
39 -4.684146 2 C s 185 4.592671 7 C px
127 -3.705343 5 C px 201 3.287375 7 C dyy
Vector 216 Occ=0.000000D+00 E= 2.031069D+00
MO Center= -7.3D-01, 4.6D-01, 1.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.026028 7 C s 39 6.430444 2 C s
213 6.097811 8 N s 101 -5.332542 4 C s
156 -5.215908 6 C px 43 5.167816 2 C s
127 4.692784 5 C px 155 4.664079 6 C s
53 -4.491652 2 C dxx 97 3.905126 4 C s
Vector 217 Occ=0.000000D+00 E= 2.066895D+00
MO Center= 8.6D-01, -1.1D+00, -1.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.747666 4 C s 72 2.682276 3 C s
157 -2.679865 6 C py 213 -2.429821 8 N s
126 2.383572 5 C s 156 -2.237738 6 C px
128 -2.223093 5 C py 43 -2.089237 2 C s
184 -1.848275 7 C s 155 -1.723827 6 C s
Vector 218 Occ=0.000000D+00 E= 2.120498D+00
MO Center= -1.3D-01, 4.0D-01, 5.1D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.568858 3 C s 213 6.150446 8 N s
102 5.535089 4 C px 199 5.246326 7 C dxy
170 4.928104 6 C dxy 331 4.768608 13 H s
85 -4.700090 3 C dyy 130 -4.715265 5 C s
351 -4.630582 15 H s 64 -4.554472 3 C s
Vector 219 Occ=0.000000D+00 E= 2.166615D+00
MO Center= 2.4D-01, -4.1D-01, -3.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 6.635793 4 C dxy 341 -6.584612 14 H s
331 6.229448 13 H s 83 6.194275 3 C dxy
10 -5.366531 1 O s 114 5.056455 4 C dyy
140 -5.080827 5 C dxx 85 -4.739889 3 C dyy
351 4.631210 15 H s 199 -4.523754 7 C dxy
Vector 220 Occ=0.000000D+00 E= 2.192288D+00
MO Center= 8.7D-01, -1.4D+00, -1.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.689595 8 N s 232 -3.139232 8 N dzz
72 -3.026782 3 C s 130 2.897129 5 C s
43 -2.831800 2 C s 73 -2.632292 3 C px
230 -2.626155 8 N dyy 209 -2.539715 8 N s
101 2.458756 4 C s 351 2.410115 15 H s
Vector 221 Occ=0.000000D+00 E= 2.252421D+00
MO Center= -1.6D+00, 2.8D-01, 2.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.062292 3 C s 321 -5.956808 12 H s
43 5.500620 2 C s 10 5.433018 1 O s
130 -5.335863 5 C s 73 5.277835 3 C px
39 -4.669536 2 C s 102 4.510789 4 C px
101 -4.379508 4 C s 12 4.165454 1 O py
Vector 222 Occ=0.000000D+00 E= 2.271524D+00
MO Center= 1.3D+00, 4.2D-01, -1.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 11.019467 11 O s 72 -7.876598 3 C s
361 -7.159368 16 H s 68 5.896258 3 C s
302 5.262376 11 O py 130 5.235050 5 C s
132 4.969251 5 C py 213 -4.854351 8 N s
39 -4.760529 2 C s 155 -4.522353 6 C s
Vector 223 Occ=0.000000D+00 E= 2.300605D+00
MO Center= 3.9D-01, -1.1D-01, -7.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 -4.420641 11 O s 127 4.354378 5 C px
170 3.894714 6 C dxy 155 3.683823 6 C s
72 3.021225 3 C s 199 2.848348 7 C dxy
101 2.814647 4 C s 301 2.526338 11 O px
97 2.403071 4 C s 132 -2.068861 5 C py
Vector 224 Occ=0.000000D+00 E= 2.349643D+00
MO Center= -5.2D-01, 5.9D-01, 7.5D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.545420 1 O s 300 -8.663359 11 O s
97 5.397078 4 C s 53 -5.042336 2 C dxx
140 5.032403 5 C dxx 184 -5.038955 7 C s
127 4.982175 5 C px 155 4.935871 6 C s
40 4.706056 2 C px 68 -4.634657 3 C s
Vector 225 Occ=0.000000D+00 E= 2.397117D+00
MO Center= -6.2D-01, 5.8D-01, 1.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.915349 1 O s 101 -7.889458 4 C s
126 7.246252 5 C s 43 6.573542 2 C s
213 -5.249637 8 N s 157 -5.082204 6 C py
53 -4.763124 2 C dxx 127 -4.488442 5 C px
72 -4.224589 3 C s 140 -4.104144 5 C dxx
Vector 226 Occ=0.000000D+00 E= 2.430276D+00
MO Center= 1.4D+00, -1.7D+00, -4.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.535130 9 O s 217 6.029993 8 N s
213 -5.292916 8 N s 271 4.207479 10 O s
155 -3.876070 6 C s 243 -3.351971 9 O px
214 -2.765562 8 N px 215 2.540562 8 N py
245 2.310742 9 O pz 10 -2.226923 1 O s
Vector 227 Occ=0.000000D+00 E= 2.435898D+00
MO Center= -3.4D-01, -4.0D-01, 1.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.463261 3 C s 83 5.450283 3 C dxy
112 5.469399 4 C dxy 331 5.127747 13 H s
271 4.888692 10 O s 341 -4.542677 14 H s
97 -4.245581 4 C s 242 -3.982336 9 O s
85 -3.871983 3 C dyy 126 3.855372 5 C s
Vector 228 Occ=0.000000D+00 E= 2.458276D+00
MO Center= 6.9D-03, 7.1D-02, 6.9D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.228212 3 C s 39 -8.313195 2 C s
130 -6.769592 5 C s 83 6.682146 3 C dxy
112 6.391341 4 C dxy 68 6.286202 3 C s
97 -5.908086 4 C s 199 -5.828949 7 C dxy
126 5.679197 5 C s 331 5.331306 13 H s
Vector 229 Occ=0.000000D+00 E= 2.467889D+00
MO Center= 5.9D-01, 6.7D-01, -4.0D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.107320 11 O s 97 -6.385197 4 C s
68 5.169792 3 C s 127 -4.325744 5 C px
341 -4.256991 14 H s 141 3.977570 5 C dxy
331 3.970738 13 H s 112 3.915621 4 C dxy
114 3.832634 4 C dyy 101 3.675644 4 C s
Vector 230 Occ=0.000000D+00 E= 2.503665D+00
MO Center= 4.9D-01, -7.3D-01, -4.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.229656 4 C s 72 6.554156 3 C s
43 -6.416938 2 C s 130 -4.302457 5 C s
271 4.116841 10 O s 45 -3.929301 2 C py
132 -3.510540 5 C py 242 -3.504259 9 O s
159 -3.290868 6 C s 199 -3.306427 7 C dxy
Vector 231 Occ=0.000000D+00 E= 2.525516D+00
MO Center= -4.8D-01, 7.6D-01, 9.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.241196 3 C s 101 3.625970 4 C s
130 -2.877649 5 C s 199 -2.592034 7 C dxy
43 -2.578561 2 C s 132 -2.263870 5 C py
170 -2.162551 6 C dxy 351 2.107536 15 H s
45 -1.924412 2 C py 39 -1.816336 2 C s
Vector 232 Occ=0.000000D+00 E= 2.597841D+00
MO Center= 1.1D+00, -1.7D+00, -2.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.197794 8 N s 300 -3.853459 11 O s
155 3.420918 6 C s 157 3.362183 6 C py
126 -3.051126 5 C s 127 2.933012 5 C px
169 -2.795085 6 C dxx 228 2.686886 8 N dxy
184 -2.597079 7 C s 275 -2.537734 10 O s
Vector 233 Occ=0.000000D+00 E= 2.658395D+00
MO Center= -2.3D+00, 9.4D-01, 3.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -3.618977 3 C s 68 3.463640 3 C s
130 3.077846 5 C s 39 3.045087 2 C s
14 -2.968155 1 O s 199 -2.347832 7 C dxy
101 -2.087147 4 C s 351 2.096172 15 H s
44 -2.072573 2 C px 11 -1.989745 1 O px
Vector 234 Occ=0.000000D+00 E= 2.684209D+00
MO Center= 1.2D+00, 9.1D-01, -1.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.613467 5 C s 185 -2.886830 7 C px
156 -2.780643 6 C px 128 -2.742957 5 C py
157 -2.562589 6 C py 97 2.314967 4 C s
304 -2.260104 11 O s 141 2.176902 5 C dxy
131 2.123862 5 C px 184 -2.108839 7 C s
Vector 235 Occ=0.000000D+00 E= 2.710527D+00
MO Center= -7.9D-01, 1.5D+00, 1.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.444811 3 C s 97 -1.180370 4 C s
184 1.177134 7 C s 67 1.109222 3 C pz
155 -0.978105 6 C s 39 -0.851867 2 C s
63 -0.817610 3 C pz 351 0.793290 15 H s
96 0.772447 4 C pz 199 -0.753782 7 C dxy
Vector 236 Occ=0.000000D+00 E= 2.739124D+00
MO Center= -6.6D-01, 1.2D+00, 1.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.547841 5 C s 213 -1.391860 8 N s
157 -1.165319 6 C py 96 1.083458 4 C pz
39 -0.922798 2 C s 185 -0.902084 7 C px
38 -0.838883 2 C pz 67 -0.826731 3 C pz
92 -0.773997 4 C pz 128 -0.720974 5 C py
Vector 237 Occ=0.000000D+00 E= 2.782996D+00
MO Center= 1.1D-01, 3.4D-01, -9.7D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.090537 8 N s 213 1.778856 8 N s
72 1.731288 3 C s 246 -1.632390 9 O s
125 1.377636 5 C pz 130 -1.190405 5 C s
300 -1.164398 11 O s 183 -1.049843 7 C pz
160 -1.031852 6 C px 121 -0.951663 5 C pz
Vector 238 Occ=0.000000D+00 E= 2.807793D+00
MO Center= -4.1D-01, 6.6D-01, 7.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.760629 3 C s 101 3.276250 4 C s
130 -2.828416 5 C s 331 2.524718 13 H s
132 -2.480843 5 C py 341 2.288526 14 H s
300 -1.893422 11 O s 40 -1.852979 2 C px
68 1.715773 3 C s 102 1.646105 4 C px
Vector 239 Occ=0.000000D+00 E= 2.839415D+00
MO Center= -2.5D-01, 1.4D+00, 5.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.166464 5 C s 184 -3.472681 7 C s
341 -3.479756 14 H s 40 3.356603 2 C px
331 -3.193774 13 H s 127 -3.155402 5 C px
39 2.969147 2 C s 155 -2.837985 6 C s
128 -2.556943 5 C py 68 -2.314293 3 C s
Vector 240 Occ=0.000000D+00 E= 2.915914D+00
MO Center= -4.5D-01, 9.5D-01, 7.0D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.539685 4 C s 72 2.458760 3 C s
184 2.260702 7 C s 126 -1.848884 5 C s
43 -1.746180 2 C s 39 -1.455549 2 C s
156 1.447600 6 C px 132 -1.375864 5 C py
130 -1.322601 5 C s 218 -1.243856 8 N px
Vector 241 Occ=0.000000D+00 E= 2.935158D+00
MO Center= -7.8D-01, 1.4D-01, 1.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.086387 7 C s 186 5.493357 7 C py
155 -5.124704 6 C s 97 4.525223 4 C s
157 -4.536915 6 C py 351 4.490934 15 H s
68 -3.653224 3 C s 213 -3.418464 8 N s
331 -2.921373 13 H s 275 -2.896173 10 O s
Vector 242 Occ=0.000000D+00 E= 3.001106D+00
MO Center= -4.7D-01, 7.3D-01, 8.0D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.579899 8 N s 246 -2.159605 9 O s
213 2.107545 8 N s 275 -1.688590 10 O s
72 1.596056 3 C s 130 -1.386594 5 C s
155 -1.356248 6 C s 39 1.108324 2 C s
159 -1.075686 6 C s 300 -0.896378 11 O s
Vector 243 Occ=0.000000D+00 E= 3.013262D+00
MO Center= -3.8D-01, 8.3D-01, 6.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.144542 8 N s 125 0.844493 5 C pz
86 -0.756407 3 C dyz 101 -0.752826 4 C s
96 -0.746261 4 C pz 275 -0.708324 10 O s
213 0.667256 8 N s 67 0.657768 3 C pz
183 0.638584 7 C pz 46 -0.633967 2 C pz
Vector 244 Occ=0.000000D+00 E= 3.037906D+00
MO Center= -3.0D-01, 8.0D-01, 4.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.652287 5 C s 217 -1.544576 8 N s
72 1.522828 3 C s 213 -1.469176 8 N s
157 -1.194950 6 C py 101 1.127626 4 C s
246 1.024060 9 O s 127 -0.999954 5 C px
130 -0.981604 5 C s 132 -0.963914 5 C py
Vector 245 Occ=0.000000D+00 E= 3.088398D+00
MO Center= -1.1D+00, 7.6D-01, 1.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.898058 1 O s 300 5.977011 11 O s
126 4.583879 5 C s 157 -3.806482 6 C py
14 -3.533340 1 O s 101 -3.447950 4 C s
43 3.299931 2 C s 213 -3.195535 8 N s
127 -3.081713 5 C px 155 -2.840128 6 C s
Vector 246 Occ=0.000000D+00 E= 3.146526D+00
MO Center= 8.4D-01, -1.3D+00, -2.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.827928 8 N s 242 7.504783 9 O s
246 -7.494152 9 O s 271 5.338268 10 O s
275 -4.637419 10 O s 161 3.433075 6 C py
155 2.944480 6 C s 160 -2.712948 6 C px
157 2.390033 6 C py 351 -2.319409 15 H s
Vector 247 Occ=0.000000D+00 E= 3.165418D+00
MO Center= -3.9D-01, 1.1D+00, 8.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.020939 9 O s 300 -2.709204 11 O s
217 -2.370575 8 N s 68 2.357636 3 C s
242 -2.163347 9 O s 10 -1.987421 1 O s
155 1.866754 6 C s 275 -1.676168 10 O s
40 -1.476571 2 C px 218 -1.434317 8 N px
Vector 248 Occ=0.000000D+00 E= 3.169809D+00
MO Center= 7.0D-01, -1.0D+00, -7.1D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.264917 10 O s 246 -8.964230 9 O s
271 -7.832651 10 O s 242 7.186575 9 O s
97 6.318499 4 C s 300 -5.349743 11 O s
218 4.942877 8 N px 155 4.571296 6 C s
184 -4.098718 7 C s 220 -4.097718 8 N pz
Vector 249 Occ=0.000000D+00 E= 3.178158D+00
MO Center= 1.6D-01, 1.1D-01, 7.6D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.162304 7 C s 300 9.567238 11 O s
97 -9.146657 4 C s 68 9.067153 3 C s
155 -7.837264 6 C s 275 6.604852 10 O s
271 -5.889072 10 O s 10 -5.824578 1 O s
127 -5.374707 5 C px 126 5.086683 5 C s
Vector 250 Occ=0.000000D+00 E= 3.212142D+00
MO Center= -2.1D-01, 5.4D-01, -4.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.590808 9 O s 242 -5.240103 9 O s
10 4.900695 1 O s 275 -3.279136 10 O s
300 3.271401 11 O s 217 -3.131589 8 N s
218 -2.904836 8 N px 126 2.818026 5 C s
43 2.564867 2 C s 40 2.450488 2 C px
Vector 251 Occ=0.000000D+00 E= 3.216167D+00
MO Center= -5.6D-01, 6.2D-01, 9.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.455178 10 O s 246 -3.905691 9 O s
126 -2.691218 5 C s 300 -2.676924 11 O s
218 2.366051 8 N px 271 -2.332944 10 O s
242 2.261978 9 O s 220 -1.763945 8 N pz
127 1.743873 5 C px 97 1.463387 4 C s
Vector 252 Occ=0.000000D+00 E= 3.241462D+00
MO Center= -4.4D-01, 2.7D-01, 7.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.946156 3 C s 130 -5.585716 5 C s
102 4.710498 4 C px 132 -3.849257 5 C py
73 3.796268 3 C px 43 3.204003 2 C s
103 -2.655995 4 C py 44 -2.604577 2 C px
159 -2.248055 6 C s 14 -2.110495 1 O s
Vector 253 Occ=0.000000D+00 E= 3.244169D+00
MO Center= -3.9D-01, 9.9D-01, 6.0D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.060064 3 C s 184 2.293192 7 C s
130 -2.167309 5 C s 97 -1.885413 4 C s
102 1.841893 4 C px 43 1.772395 2 C s
155 -1.727119 6 C s 73 1.685303 3 C px
103 -1.552916 4 C py 101 -1.227156 4 C s
Vector 254 Occ=0.000000D+00 E= 3.257456D+00
MO Center= 1.0D-01, 8.6D-01, 1.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.822909 3 C s 300 4.179605 11 O s
101 3.881939 4 C s 43 -3.551489 2 C s
155 -3.484358 6 C s 97 -3.357565 4 C s
103 2.880442 4 C py 40 -2.843298 2 C px
184 2.751923 7 C s 74 -2.519301 3 C py
Vector 255 Occ=0.000000D+00 E= 3.270241D+00
MO Center= -2.0D-01, 6.6D-01, 3.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.021532 6 C s 242 1.894911 9 O s
97 -1.851651 4 C s 184 1.620428 7 C s
68 -1.247312 3 C s 128 1.104728 5 C py
72 1.083680 3 C s 213 -1.024711 8 N s
41 1.004942 2 C py 246 -0.874480 9 O s
Vector 256 Occ=0.000000D+00 E= 3.292081D+00
MO Center= -4.3D-01, 5.9D-01, 8.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.735731 4 C s 155 -4.914585 6 C s
101 -4.487268 4 C s 217 4.496246 8 N s
184 -4.299679 7 C s 68 3.197536 3 C s
43 3.154867 2 C s 275 -3.073092 10 O s
72 -2.997707 3 C s 271 2.606315 10 O s
Vector 257 Occ=0.000000D+00 E= 3.296563D+00
MO Center= -4.7D-01, 1.3D+00, 7.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -5.988440 7 C s 10 5.801852 1 O s
40 4.320428 2 C px 39 4.153028 2 C s
97 2.851341 4 C s 300 2.749885 11 O s
331 -2.687306 13 H s 246 -2.505882 9 O s
242 2.432031 9 O s 156 -2.356340 6 C px
Vector 258 Occ=0.000000D+00 E= 3.312295D+00
MO Center= -7.2D-01, 4.8D-01, 1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.629181 3 C s 97 -4.682178 4 C s
101 4.376715 4 C s 126 4.110192 5 C s
155 4.096173 6 C s 184 -3.793205 7 C s
99 3.714656 4 C py 132 -3.454046 5 C py
130 -3.374212 5 C s 300 2.684674 11 O s
Vector 259 Occ=0.000000D+00 E= 3.329415D+00
MO Center= -4.2D-01, 7.8D-01, 6.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.289688 3 C s 157 -2.242314 6 C py
271 2.107819 10 O s 10 2.005375 1 O s
40 1.958863 2 C px 39 1.937526 2 C s
214 1.832348 8 N px 127 -1.820282 5 C px
130 -1.776656 5 C s 126 1.720732 5 C s
Vector 260 Occ=0.000000D+00 E= 3.356150D+00
MO Center= -1.0D+00, 1.1D+00, 1.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -5.267357 7 C s 39 5.225238 2 C s
10 4.431615 1 O s 126 -4.364651 5 C s
186 -3.672018 7 C py 155 3.440721 6 C s
72 -3.144564 3 C s 351 -3.143926 15 H s
157 2.782460 6 C py 40 2.617906 2 C px
Vector 261 Occ=0.000000D+00 E= 3.382038D+00
MO Center= -1.8D-01, 7.2D-01, 4.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.771029 3 C s 101 8.007820 4 C s
130 -6.129419 5 C s 43 -5.207790 2 C s
132 -4.962619 5 C py 159 -4.377333 6 C s
45 -3.924214 2 C py 160 -3.269099 6 C px
188 -3.275207 7 C s 189 3.284168 7 C px
Vector 262 Occ=0.000000D+00 E= 3.396874D+00
MO Center= 1.3D-01, 2.7D-01, -1.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.243227 5 C s 39 -5.005186 2 C s
72 -4.567448 3 C s 68 4.011011 3 C s
217 -3.971797 8 N s 97 -3.911927 4 C s
130 3.464048 5 C s 132 3.330494 5 C py
186 3.326632 7 C py 157 -2.973833 6 C py
Vector 263 Occ=0.000000D+00 E= 3.428605D+00
MO Center= -6.7D-01, 6.4D-01, 8.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.626214 2 C s 127 6.100615 5 C px
155 5.894588 6 C s 68 -5.390851 3 C s
184 -5.144989 7 C s 97 4.556254 4 C s
157 4.091283 6 C py 300 -3.805735 11 O s
126 -3.400309 5 C s 156 -3.174077 6 C px
Vector 264 Occ=0.000000D+00 E= 3.451049D+00
MO Center= -1.3D-01, 1.1D+00, 4.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.445895 3 C s 97 -1.430677 4 C s
39 -1.202545 2 C s 115 0.976858 4 C dyz
126 0.874115 5 C s 84 0.843755 3 C dxz
144 0.836578 5 C dyz 100 -0.828331 4 C pz
109 -0.803238 4 C dyz 202 -0.780639 7 C dyz
Vector 265 Occ=0.000000D+00 E= 3.468805D+00
MO Center= -6.2D-01, 6.1D-01, 1.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -5.182931 4 C s 68 5.071993 3 C s
39 -4.553756 2 C s 126 4.492445 5 C s
155 -4.374737 6 C s 184 4.299220 7 C s
127 -3.032735 5 C px 99 2.744946 4 C py
217 -2.586345 8 N s 271 -2.519661 10 O s
Vector 266 Occ=0.000000D+00 E= 3.475914D+00
MO Center= -3.2D-01, 7.2D-01, 5.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.022500 2 C s 184 -2.733890 7 C s
101 2.132746 4 C s 72 1.928219 3 C s
10 -1.773672 1 O s 300 -1.555668 11 O s
43 -1.372080 2 C s 155 1.322808 6 C s
170 -1.318561 6 C dxy 68 -1.305109 3 C s
Vector 267 Occ=0.000000D+00 E= 3.484596D+00
MO Center= -2.0D-01, 6.3D-01, 1.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.202778 3 C s 39 -11.063526 2 C s
97 -10.969988 4 C s 126 10.232335 5 C s
155 -9.032540 6 C s 184 7.774033 7 C s
40 -5.178391 2 C px 70 -5.063020 3 C py
99 4.277186 4 C py 186 4.241109 7 C py
Vector 268 Occ=0.000000D+00 E= 3.491724D+00
MO Center= -5.9D-01, 6.1D-01, 9.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.711777 2 C s 68 -4.252065 3 C s
184 -3.904787 7 C s 97 3.523477 4 C s
155 2.957785 6 C s 126 -2.704009 5 C s
40 2.239062 2 C px 70 1.987118 3 C py
186 -1.621917 7 C py 99 -1.403737 4 C py
Vector 269 Occ=0.000000D+00 E= 3.502654D+00
MO Center= -4.5D-01, 6.6D-01, 6.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.907179 2 C s 68 -14.318900 3 C s
126 -12.466274 5 C s 97 11.648393 4 C s
184 -11.533109 7 C s 155 11.094643 6 C s
186 -6.090748 7 C py 40 5.947348 2 C px
70 5.817748 3 C py 99 -4.782736 4 C py
Vector 270 Occ=0.000000D+00 E= 3.564967D+00
MO Center= -2.0D-01, 7.4D-01, 3.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.493356 2 C s 68 -4.745711 3 C s
184 -2.854201 7 C s 70 2.740187 3 C py
40 2.708882 2 C px 72 2.489944 3 C s
128 2.324217 5 C py 93 -2.082624 4 C s
141 -2.045125 5 C dxy 102 1.769716 4 C px
Vector 271 Occ=0.000000D+00 E= 3.599436D+00
MO Center= -3.3D-01, 6.1D-01, 6.5D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.341850 5 C s 97 -4.719344 4 C s
155 -4.052880 6 C s 68 2.300387 3 C s
157 -2.276008 6 C py 186 2.153738 7 C py
198 -1.964407 7 C dxx 127 -1.883868 5 C px
142 -1.744131 5 C dxz 99 1.701314 4 C py
Vector 272 Occ=0.000000D+00 E= 3.615245D+00
MO Center= -4.4D-01, 1.0D+00, 7.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.528409 5 C s 155 -4.363584 6 C s
184 4.038631 7 C s 97 -3.526743 4 C s
39 -3.082529 2 C s 68 2.746946 3 C s
127 -2.174763 5 C px 331 2.098812 13 H s
99 2.070233 4 C py 341 -1.997949 14 H s
Vector 273 Occ=0.000000D+00 E= 3.629584D+00
MO Center= -4.0D-01, 6.6D-01, 8.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.663996 6 C s 126 -3.833857 5 C s
184 -3.852052 7 C s 156 -3.522104 6 C px
185 -3.474611 7 C px 331 -3.220312 13 H s
114 -3.085664 4 C dyy 85 3.013753 3 C dyy
341 2.796922 14 H s 97 2.700821 4 C s
Vector 274 Occ=0.000000D+00 E= 3.640712D+00
MO Center= -3.7D-01, 1.3D+00, 6.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.477095 6 C s 184 -6.368353 7 C s
126 -6.024544 5 C s 97 5.864668 4 C s
99 -4.694670 4 C py 39 4.434170 2 C s
40 4.302163 2 C px 68 -4.259458 3 C s
127 4.103558 5 C px 70 3.953378 3 C py
Vector 275 Occ=0.000000D+00 E= 3.684414D+00
MO Center= -6.4D-01, 5.8D-01, 1.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.576050 5 C s 157 -5.344225 6 C py
127 -4.771582 5 C px 97 -4.010550 4 C s
155 -3.727190 6 C s 54 -3.053206 2 C dxy
300 3.065466 11 O s 217 -2.708537 8 N s
141 2.334894 5 C dxy 213 -2.303765 8 N s
Vector 276 Occ=0.000000D+00 E= 3.696604D+00
MO Center= -1.2D+00, 1.4D+00, 1.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.873383 6 C s 127 1.219958 5 C px
126 -1.124295 5 C s 326 0.926841 12 H pz
54 0.918633 2 C dxy 300 -0.879946 11 O s
184 -0.867965 7 C s 57 0.841014 2 C dyz
97 0.839122 4 C s 160 -0.826720 6 C px
Vector 277 Occ=0.000000D+00 E= 3.742305D+00
MO Center= 4.4D-01, 1.2D+00, -1.1D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.623462 6 C s 39 1.404561 2 C s
184 -1.370826 7 C s 144 1.350338 5 C dyz
126 -1.294413 5 C s 57 -1.251575 2 C dyz
68 -1.212346 3 C s 97 1.117260 4 C s
275 -1.026041 10 O s 171 0.981300 6 C dxz
Vector 278 Occ=0.000000D+00 E= 3.748893D+00
MO Center= 1.7D-01, -2.7D-01, -2.8D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.342355 3 C s 102 3.050863 4 C px
54 -2.851977 2 C dxy 132 -2.429020 5 C py
130 -2.291594 5 C s 69 -2.108008 3 C px
41 -1.914913 2 C py 43 1.823904 2 C s
111 1.825026 4 C dxx 218 -1.668251 8 N px
Vector 279 Occ=0.000000D+00 E= 3.825744D+00
MO Center= -2.1D-01, 4.1D-01, 2.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.966162 6 C s 126 -16.632442 5 C s
39 16.330176 2 C s 184 -15.942581 7 C s
97 13.952760 4 C s 68 -13.744641 3 C s
40 6.004517 2 C px 70 5.502471 3 C py
99 -5.498860 4 C py 127 5.465737 5 C px
Vector 280 Occ=0.000000D+00 E= 3.839765D+00
MO Center= -3.6D-01, 2.6D+00, 8.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -1.295127 5 C s 155 1.267487 6 C s
39 1.201339 2 C s 68 -1.048339 3 C s
184 -1.042118 7 C s 97 0.884230 4 C s
275 -0.840263 10 O s 346 0.819376 14 H pz
336 0.778684 13 H pz 349 -0.681805 14 H pz
Vector 281 Occ=0.000000D+00 E= 3.852672D+00
MO Center= 1.5D-02, 4.3D-01, 9.7D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -11.912021 6 C s 126 11.787164 5 C s
39 -10.432540 2 C s 184 9.658682 7 C s
68 9.607404 3 C s 97 -9.148145 4 C s
127 -5.987430 5 C px 157 -5.250093 6 C py
112 -4.938582 4 C dxy 72 4.736584 3 C s
Vector 282 Occ=0.000000D+00 E= 3.886465D+00
MO Center= -7.5D-01, 2.0D+00, 1.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.959440 2 C s 101 -0.925751 4 C s
336 0.797959 13 H pz 86 0.743650 3 C dyz
339 -0.746188 13 H pz 346 -0.659464 14 H pz
349 0.627103 14 H pz 97 0.612715 4 C s
80 -0.580139 3 C dyz 73 0.556808 3 C px
Vector 283 Occ=0.000000D+00 E= 3.900301D+00
MO Center= -3.0D-01, 3.1D-01, 6.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.900101 5 C s 155 -2.884405 6 C s
101 -2.848879 4 C s 83 -2.803005 3 C dxy
39 -2.778542 2 C s 112 -2.541076 4 C dxy
72 -2.211101 3 C s 43 2.188415 2 C s
199 2.096262 7 C dxy 300 1.896163 11 O s
Vector 284 Occ=0.000000D+00 E= 3.908198D+00
MO Center= -6.0D-02, 6.6D-01, 5.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.480179 4 C s 43 -2.962096 2 C s
83 2.607721 3 C dxy 112 1.980326 4 C dxy
72 1.931466 3 C s 199 -1.867047 7 C dxy
97 -1.841139 4 C s 45 -1.671092 2 C py
126 -1.598665 5 C s 300 -1.512882 11 O s
Vector 285 Occ=0.000000D+00 E= 3.916644D+00
MO Center= -1.7D+00, 1.2D+00, 2.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.631278 3 C s 101 6.030234 4 C s
130 -5.277143 5 C s 132 -3.819678 5 C py
43 -3.711579 2 C s 159 -3.553757 6 C s
184 3.222340 7 C s 10 -2.574083 1 O s
68 -2.484574 3 C s 188 -2.482362 7 C s
Vector 286 Occ=0.000000D+00 E= 3.961446D+00
MO Center= -1.0D+00, 9.3D-01, 1.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.892032 3 C s 184 5.353747 7 C s
39 -4.988586 2 C s 97 -4.434064 4 C s
155 -4.381419 6 C s 64 -4.214430 3 C s
331 3.522169 13 H s 82 -2.861943 3 C dxx
70 -2.787401 3 C py 85 -2.734288 3 C dyy
Vector 287 Occ=0.000000D+00 E= 3.975494D+00
MO Center= -4.5D-01, 9.3D-01, 7.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.328884 7 C s 97 -4.466871 4 C s
341 -3.464450 14 H s 180 -3.317292 7 C s
351 3.046315 15 H s 155 -2.832643 6 C s
93 2.806303 4 C s 112 2.796038 4 C dxy
114 2.642034 4 C dyy 201 -2.622883 7 C dyy
Vector 288 Occ=0.000000D+00 E= 4.012369D+00
MO Center= -2.9D-01, 8.9D-01, 6.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.986625 5 C s 155 -6.811462 6 C s
72 3.380686 3 C s 83 3.350041 3 C dxy
97 -3.350562 4 C s 68 2.911703 3 C s
331 2.822667 13 H s 157 -2.574791 6 C py
53 2.255416 2 C dxx 127 -2.233944 5 C px
Vector 289 Occ=0.000000D+00 E= 4.036309D+00
MO Center= -2.4D-01, 6.6D-01, 4.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.265970 4 C s 68 -5.986262 3 C s
126 -4.889560 5 C s 43 4.681870 2 C s
351 3.992485 15 H s 341 3.854835 14 H s
101 -3.613520 4 C s 114 -3.534726 4 C dyy
331 -3.478071 13 H s 112 -3.433230 4 C dxy
Vector 290 Occ=0.000000D+00 E= 4.072367D+00
MO Center= -1.2D+00, 6.4D-01, 1.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.554492 2 C s 101 -4.536991 4 C s
73 3.371479 3 C px 155 3.170161 6 C s
39 -2.410668 2 C s 45 2.199133 2 C py
102 2.084238 4 C px 130 -1.752846 5 C s
170 -1.684313 6 C dxy 184 1.652161 7 C s
Vector 291 Occ=0.000000D+00 E= 4.118467D+00
MO Center= -3.4D-01, 1.2D+00, 6.7D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -8.727842 3 C s 39 8.317505 2 C s
184 -3.692127 7 C s 35 -3.086665 2 C s
72 2.956429 3 C s 40 2.839972 2 C px
97 2.388605 4 C s 83 2.289329 3 C dxy
56 -2.132748 2 C dyy 70 2.100440 3 C py
Vector 292 Occ=0.000000D+00 E= 4.144200D+00
MO Center= 6.6D-01, 8.6D-01, -5.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.530637 3 C s 130 -4.671976 5 C s
102 4.360057 4 C px 43 3.656223 2 C s
68 3.655770 3 C s 73 3.220644 3 C px
132 -2.875768 5 C py 70 -2.672268 3 C py
40 -2.440117 2 C px 97 -2.436580 4 C s
Vector 293 Occ=0.000000D+00 E= 4.148259D+00
MO Center= 3.3D-01, 1.0D+00, -1.8D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -7.636163 4 C s 68 7.457708 3 C s
101 -5.978526 4 C s 43 5.482866 2 C s
39 -4.910190 2 C s 184 4.470518 7 C s
64 -4.355393 3 C s 126 3.780571 5 C s
93 3.724189 4 C s 180 -3.525447 7 C s
Vector 294 Occ=0.000000D+00 E= 4.190436D+00
MO Center= -2.5D-01, 5.6D-01, 5.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.728840 4 C s 43 6.117069 2 C s
101 -5.902081 4 C s 112 5.051420 4 C dxy
126 -4.636798 5 C s 155 -3.945640 6 C s
341 -3.811351 14 H s 184 3.785967 7 C s
73 3.673883 3 C px 83 3.562863 3 C dxy
Vector 295 Occ=0.000000D+00 E= 4.209554D+00
MO Center= -9.3D-01, 2.0D+00, 1.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -6.325757 6 C s 98 6.167326 4 C px
69 5.549305 3 C px 97 -5.128406 4 C s
128 -4.711864 5 C py 68 4.378888 3 C s
10 -3.350772 1 O s 126 3.017369 5 C s
101 2.854196 4 C s 72 2.657984 3 C s
Vector 296 Occ=0.000000D+00 E= 4.227243D+00
MO Center= -6.9D-01, 1.3D+00, 1.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.732950 7 C s 41 5.201312 2 C py
69 4.186666 3 C px 98 3.792484 4 C px
300 3.041136 11 O s 39 -2.896214 2 C s
127 -2.785179 5 C px 186 2.488640 7 C py
155 -2.222507 6 C s 185 -2.155313 7 C px
Vector 297 Occ=0.000000D+00 E= 4.298460D+00
MO Center= -3.8D-02, -1.7D-01, 1.3D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.517409 2 C dyy 127 3.431966 5 C px
97 2.894766 4 C s 156 -2.800626 6 C px
199 2.566991 7 C dxy 126 -2.224672 5 C s
35 2.120347 2 C s 39 -2.105264 2 C s
155 2.103553 6 C s 198 -2.087448 7 C dxx
Vector 298 Occ=0.000000D+00 E= 4.388341D+00
MO Center= -4.9D-01, -6.4D-01, 7.8D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 7.946767 6 C px 185 7.660664 7 C px
128 6.917986 5 C py 41 -6.489579 2 C py
72 5.222158 3 C s 130 -4.272119 5 C s
69 -4.029628 3 C px 155 -4.043890 6 C s
98 -3.777562 4 C px 102 3.561130 4 C px
Vector 299 Occ=0.000000D+00 E= 4.485950D+00
MO Center= -1.8D-01, 5.7D-01, 2.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 -6.710764 5 C dyy 170 6.631281 6 C dxy
56 6.510122 2 C dyy 199 5.823640 7 C dxy
126 5.740255 5 C s 64 -5.627536 3 C s
93 5.655503 4 C s 169 5.532706 6 C dxx
39 -5.289574 2 C s 111 5.301168 4 C dxx
Vector 300 Occ=0.000000D+00 E= 4.542314D+00
MO Center= -3.8D-01, 4.1D-01, 5.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.249022 7 C s 331 4.451877 13 H s
199 4.414819 7 C dxy 351 -4.346165 15 H s
39 -3.648794 2 C s 126 3.565017 5 C s
170 3.091428 6 C dxy 97 -3.061672 4 C s
85 -2.792613 3 C dyy 83 2.767093 3 C dxy
Vector 301 Occ=0.000000D+00 E= 4.624026D+00
MO Center= 4.4D-01, -3.3D-01, -6.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.292466 4 C dxy 97 3.233227 4 C s
213 2.862788 8 N s 341 -2.289649 14 H s
169 -2.173697 6 C dxx 180 2.148775 7 C s
143 2.129348 5 C dyy 184 -2.115232 7 C s
198 1.920613 7 C dxx 73 -1.658672 3 C px
Vector 302 Occ=0.000000D+00 E= 4.694553D+00
MO Center= -6.7D-02, 4.1D-01, 5.3D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.221902 4 C s 184 -3.374629 7 C s
68 -3.250805 3 C s 127 3.239394 5 C px
341 -3.175615 14 H s 112 2.794543 4 C dxy
331 2.799788 13 H s 155 2.680459 6 C s
114 2.636355 4 C dyy 40 2.608683 2 C px
Vector 303 Occ=0.000000D+00 E= 4.758571D+00
MO Center= 3.0D-01, -6.3D-01, -4.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.047188 5 C s 213 -4.039278 8 N s
184 3.915229 7 C s 157 -3.060531 6 C py
97 -2.708823 4 C s 39 -2.418815 2 C s
68 2.085812 3 C s 127 -1.983812 5 C px
186 1.981473 7 C py 199 1.759038 7 C dxy
Vector 304 Occ=0.000000D+00 E= 4.787506D+00
MO Center= 9.0D-01, -1.7D+00, -1.4D-01, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.168781 7 C s 156 3.161145 6 C px
126 -2.517432 5 C s 128 1.976224 5 C py
185 1.857801 7 C px 39 -1.834775 2 C s
225 1.600998 8 N dyz 231 -1.525114 8 N dyz
40 -1.344039 2 C px 157 1.313519 6 C py
Vector 305 Occ=0.000000D+00 E= 4.819939D+00
MO Center= 3.3D-02, 6.5D-02, -3.9D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 3.058370 7 C dxy 43 2.909083 2 C s
170 2.736235 6 C dxy 102 2.522120 4 C px
72 2.228762 3 C s 351 -1.940660 15 H s
101 -1.774414 4 C s 68 1.762934 3 C s
112 -1.705482 4 C dxy 132 -1.707961 5 C py
Vector 306 Occ=0.000000D+00 E= 4.881727D+00
MO Center= 2.5D-01, -2.5D-01, -3.9D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.285280 3 C s 126 1.106740 5 C s
130 -0.969839 5 C s 299 0.920567 11 O pz
155 -0.898663 6 C s 102 0.891242 4 C px
9 0.848523 1 O pz 133 -0.847699 5 C pz
68 0.752399 3 C s 295 -0.738121 11 O pz
Vector 307 Occ=0.000000D+00 E= 4.912439D+00
MO Center= -1.7D+00, 2.3D-01, 2.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.324857 1 O pz 275 1.289239 10 O s
72 -1.252384 3 C s 246 -1.165663 9 O s
218 1.075450 8 N px 5 -1.051541 1 O pz
46 -1.003231 2 C pz 13 -0.962337 1 O pz
132 0.874905 5 C py 102 -0.849713 4 C px
Vector 308 Occ=0.000000D+00 E= 4.923974D+00
MO Center= 5.1D-01, -2.2D+00, 3.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.527598 3 C s 217 2.446896 8 N s
130 -2.113544 5 C s 132 -2.043679 5 C py
161 1.887999 6 C py 102 1.874084 4 C px
73 1.592797 3 C px 43 1.476608 2 C s
126 1.348288 5 C s 157 -1.337139 6 C py
Vector 309 Occ=0.000000D+00 E= 4.927621D+00
MO Center= 1.8D+00, -1.3D+00, -5.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.967873 3 C s 217 2.702313 8 N s
130 -2.577470 5 C s 246 -2.559696 9 O s
160 -2.360027 6 C px 218 1.994313 8 N px
159 -1.706914 6 C s 184 1.551945 7 C s
189 1.523945 7 C px 161 1.307618 6 C py
Vector 310 Occ=0.000000D+00 E= 4.949204D+00
MO Center= 1.4D+00, -1.2D+00, -3.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.323772 3 C s 101 3.175087 4 C s
130 -2.680551 5 C s 275 -2.103467 10 O s
43 -2.062115 2 C s 132 -2.069097 5 C py
159 -2.033828 6 C s 45 -1.799678 2 C py
97 1.667240 4 C s 188 -1.634329 7 C s
Vector 311 Occ=0.000000D+00 E= 4.982451D+00
MO Center= -9.4D-01, -1.5D-01, 1.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.159383 2 C s 54 1.788441 2 C dxy
101 -1.763090 4 C s 64 -1.554481 3 C s
190 -1.435858 7 C py 73 1.426020 3 C px
182 1.402206 7 C py 102 1.389674 4 C px
85 -1.335632 3 C dyy 37 1.304957 2 C py
Vector 312 Occ=0.000000D+00 E= 5.011710D+00
MO Center= 6.9D-01, -7.4D-01, -1.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -3.326384 8 N s 170 3.288875 6 C dxy
83 -2.222265 3 C dxy 199 2.091550 7 C dxy
213 2.070174 8 N s 157 1.859028 6 C py
246 1.819104 9 O s 43 1.795860 2 C s
72 1.666588 3 C s 351 -1.634098 15 H s
Vector 313 Occ=0.000000D+00 E= 5.021245D+00
MO Center= -1.2D-01, 9.3D-01, 4.0D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.522901 3 C s 83 2.497308 3 C dxy
112 2.454880 4 C dxy 130 -2.039344 5 C s
184 -2.029882 7 C s 102 1.953545 4 C px
341 -1.769025 14 H s 132 -1.734503 5 C py
331 1.733032 13 H s 73 1.717170 3 C px
Vector 314 Occ=0.000000D+00 E= 5.145228D+00
MO Center= -3.5D-02, 5.9D-01, 3.7D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 3.267061 6 C dxy 141 -3.164791 5 C dxy
124 3.033386 5 C py 213 -2.881834 8 N s
184 2.567483 7 C s 199 2.498937 7 C dxy
155 -2.462061 6 C s 126 2.441207 5 C s
156 2.255533 6 C px 37 -2.220188 2 C py
Vector 315 Occ=0.000000D+00 E= 5.175449D+00
MO Center= 3.0D-01, -9.0D-01, -5.4D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.225139 8 N s 126 -4.639878 5 C s
184 -3.964047 7 C s 155 3.578922 6 C s
169 -3.471437 6 C dxx 217 -3.466529 8 N s
151 -3.242646 6 C s 157 3.101080 6 C py
97 2.895097 4 C s 170 -2.811498 6 C dxy
Vector 316 Occ=0.000000D+00 E= 5.349126D+00
MO Center= 1.1D+00, -1.8D+00, -2.3D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 -3.584995 6 C py 126 3.512759 5 C s
213 -3.199722 8 N s 228 3.209886 8 N dxy
155 -2.919344 6 C s 184 2.810514 7 C s
215 -2.748965 8 N py 156 1.984001 6 C px
151 1.787900 6 C s 127 -1.726558 5 C px
Vector 317 Occ=0.000000D+00 E= 5.387765D+00
MO Center= 8.0D-01, -1.7D+00, -8.4D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 2.745445 6 C dxy 184 -2.543606 7 C s
169 -2.259548 6 C dxx 101 -2.034811 4 C s
230 1.858504 8 N dyy 43 1.823102 2 C s
180 1.826279 7 C s 127 1.763352 5 C px
227 -1.730734 8 N dxx 228 1.608366 8 N dxy
Vector 318 Occ=0.000000D+00 E= 5.588235D+00
MO Center= -2.0D+00, 8.5D-01, 2.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.533350 7 C s 40 -2.147530 2 C px
53 -1.943790 2 C dxx 199 1.582770 7 C dxy
83 -1.566468 3 C dxy 8 1.510023 1 O py
39 -1.281491 2 C s 331 -1.262554 13 H s
68 1.177506 3 C s 101 1.103875 4 C s
Vector 319 Occ=0.000000D+00 E= 5.661770D+00
MO Center= 1.2D+00, 8.3D-01, -1.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.847775 6 C s 184 -5.848171 7 C s
126 -4.327709 5 C s 157 3.855682 6 C py
127 3.719720 5 C px 97 3.504241 4 C s
39 3.163873 2 C s 186 -3.103500 7 C py
68 -2.931445 3 C s 170 -2.650984 6 C dxy
Vector 320 Occ=0.000000D+00 E= 6.015888D+00
MO Center= -8.9D-01, 7.4D-01, 1.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.235933 3 C s 101 3.603220 4 C s
130 -2.854867 5 C s 43 -2.623812 2 C s
155 -2.244598 6 C s 132 -2.067044 5 C py
45 -1.910290 2 C py 127 -1.909296 5 C px
97 -1.828062 4 C s 213 -1.793277 8 N s
Vector 321 Occ=0.000000D+00 E= 6.081982D+00
MO Center= -5.1D-02, 5.3D-01, 5.1D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.114634 3 C s 97 -3.023924 4 C s
112 -3.014050 4 C dxy 83 -2.949456 3 C dxy
199 2.568450 7 C dxy 184 2.426443 7 C s
56 2.397780 2 C dyy 143 -2.268701 5 C dyy
170 2.247744 6 C dxy 155 -1.959952 6 C s
Vector 322 Occ=0.000000D+00 E= 6.103131D+00
MO Center= 1.1D+00, -1.6D+00, -1.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.886131 4 C s 170 -2.694076 6 C dxy
184 -2.671334 7 C s 143 2.475269 5 C dyy
155 2.431296 6 C s 126 -2.392925 5 C s
68 -2.189606 3 C s 39 2.085939 2 C s
213 -1.957431 8 N s 112 1.878248 4 C dxy
Vector 323 Occ=0.000000D+00 E= 6.269053D+00
MO Center= 1.1D+00, -2.1D+00, -2.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 1.802963 8 N px 212 -1.456673 8 N pz
239 1.319047 9 O px 246 -1.324709 9 O s
275 1.299078 10 O s 258 1.289505 9 O dxz
269 1.022421 10 O py 228 -1.014951 8 N dxy
256 -0.942650 9 O dxx 231 0.932472 8 N dyz
Vector 324 Occ=0.000000D+00 E= 6.625535D+00
MO Center= 9.9D-01, -2.3D+00, -5.7D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -1.262950 7 C s 157 1.254065 6 C py
126 -1.192233 5 C s 213 1.181385 8 N s
39 1.110205 2 C s 254 0.837138 9 O dyz
217 0.830407 8 N s 186 -0.754918 7 C py
281 0.755868 10 O dxz 127 0.719051 5 C px
Vector 325 Occ=0.000000D+00 E= 6.662754D+00
MO Center= 1.3D+00, -2.1D+00, -3.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.555857 3 C s 130 -1.291160 5 C s
254 -1.220933 9 O dyz 156 1.149759 6 C px
184 0.987170 7 C s 126 -0.974875 5 C s
132 -0.882596 5 C py 102 0.873797 4 C px
251 -0.850656 9 O dxy 73 0.790714 3 C px
Vector 326 Occ=0.000000D+00 E= 6.704948D+00
MO Center= 1.3D+00, -2.1D+00, -2.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.692927 8 N s 213 1.159948 8 N s
157 1.104507 6 C py 72 -1.086555 3 C s
156 -0.967147 6 C px 155 -0.859445 6 C s
161 0.754684 6 C py 253 -0.723993 9 O dyy
281 0.714931 10 O dxz 215 0.707869 8 N py
Vector 327 Occ=0.000000D+00 E= 6.717454D+00
MO Center= 1.1D+00, -2.2D+00, -1.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.359328 7 C s 39 -1.701809 2 C s
72 -1.194529 3 C s 214 -1.119272 8 N px
242 1.006543 9 O s 280 1.004019 10 O dxy
156 0.950956 6 C px 186 0.952491 7 C py
126 -0.918507 5 C s 271 -0.909888 10 O s
Vector 328 Occ=0.000000D+00 E= 6.735167D+00
MO Center= -1.2D+00, 6.7D-01, 1.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.568343 1 O dyz 312 1.143949 11 O dyz
28 -0.950186 1 O dyz 318 -0.694057 11 O dyz
72 0.402291 3 C s 217 0.361580 8 N s
57 0.347219 2 C dyz 102 0.327510 4 C px
130 -0.313833 5 C s 132 -0.292748 5 C py
Vector 329 Occ=0.000000D+00 E= 6.755699D+00
MO Center= 3.8D-01, 7.1D-01, -3.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
312 1.560081 11 O dyz 22 -1.171770 1 O dyz
318 -0.971055 11 O dyz 28 0.726941 1 O dyz
72 0.724214 3 C s 130 -0.536472 5 C s
144 0.494337 5 C dyz 132 -0.451047 5 C py
102 0.428554 4 C px 57 -0.396756 2 C dyz
Vector 330 Occ=0.000000D+00 E= 6.800383D+00
MO Center= -1.9D+00, 7.1D-01, 2.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.695202 1 O dxz 26 -1.121363 1 O dxz
310 -0.922145 11 O dxz 55 -0.620595 2 C dxz
316 0.609094 11 O dxz 142 0.338925 5 C dxz
184 0.301383 7 C s 13 -0.267164 1 O pz
155 -0.244774 6 C s 18 0.221500 1 O dxx
Vector 331 Occ=0.000000D+00 E= 6.817566D+00
MO Center= 1.2D+00, -1.9D+00, -1.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.919968 2 C s 283 -0.905127 10 O dyz
170 -0.899690 6 C dxy 280 -0.778498 10 O dxy
184 -0.758515 7 C s 213 0.728427 8 N s
289 0.677703 10 O dyz 199 -0.619649 7 C dxy
310 0.604495 11 O dxz 250 -0.597168 9 O dxx
Vector 332 Occ=0.000000D+00 E= 6.822037D+00
MO Center= 1.0D+00, 4.0D-01, -1.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 1.593475 11 O dxz 316 -1.087163 11 O dxz
20 0.903554 1 O dxz 142 -0.745866 5 C dxz
26 -0.618375 1 O dxz 170 0.439520 6 C dxy
55 -0.410396 2 C dxz 173 -0.355333 6 C dyz
72 0.335094 3 C s 199 0.309246 7 C dxy
Vector 333 Occ=0.000000D+00 E= 6.861989D+00
MO Center= 1.1D+00, -2.3D+00, -1.7D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.281970 5 C s 156 -2.261427 6 C px
184 -1.937515 7 C s 128 -1.503109 5 C py
157 -1.486963 6 C py 185 -1.132925 7 C px
72 1.074812 3 C s 101 1.003152 4 C s
214 0.897807 8 N px 280 0.712334 10 O dxy
Vector 334 Occ=0.000000D+00 E= 6.907770D+00
MO Center= 1.2D+00, -2.2D+00, -2.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.752965 7 C s 156 1.331516 6 C px
251 -0.983908 9 O dxy 281 -0.867542 10 O dxz
128 0.784366 5 C py 185 0.753145 7 C px
126 -0.719839 5 C s 254 0.715950 9 O dyz
39 -0.705868 2 C s 257 0.678108 9 O dxy
Vector 335 Occ=0.000000D+00 E= 7.050103D+00
MO Center= 1.2D+00, -2.2D+00, -1.9D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.487716 8 N s 157 1.950808 6 C py
215 1.806294 8 N py 126 -1.124883 5 C s
184 -1.125506 7 C s 251 -1.121872 9 O dxy
257 1.050569 9 O dxy 186 -0.989836 7 C py
39 0.939385 2 C s 156 -0.933181 6 C px
Vector 336 Occ=0.000000D+00 E= 7.104189D+00
MO Center= -1.6D+00, 6.9D-01, 2.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.113518 1 O s 101 -2.655409 4 C s
72 -2.508496 3 C s 300 2.094054 11 O s
54 1.907920 2 C dxy 43 1.815536 2 C s
12 1.681363 1 O py 184 -1.657186 7 C s
130 1.473356 5 C s 321 -1.376308 12 H s
Vector 337 Occ=0.000000D+00 E= 7.159699D+00
MO Center= 7.5D-01, 6.8D-01, -9.6D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.352256 11 O s 155 -3.499530 6 C s
72 -3.037097 3 C s 184 2.770353 7 C s
10 -2.400417 1 O s 141 -2.193032 5 C dxy
130 2.007564 5 C s 132 2.006937 5 C py
302 1.994233 11 O py 98 1.813250 4 C px
Vector 338 Occ=0.000000D+00 E= 7.240029D+00
MO Center= -1.3D+00, 4.0D-01, 1.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.698837 1 O s 72 -3.401913 3 C s
300 3.333988 11 O s 130 2.388512 5 C s
40 2.350766 2 C px 101 -2.304217 4 C s
213 -2.117436 8 N s 35 -1.933896 2 C s
127 -1.820973 5 C px 132 1.780077 5 C py
Vector 339 Occ=0.000000D+00 E= 7.244924D+00
MO Center= 1.1D+00, -2.1D+00, -1.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -3.992760 10 O s 242 3.668125 9 O s
214 -2.619777 8 N px 216 1.950933 8 N pz
300 -1.891099 11 O s 126 -1.803698 5 C s
273 -1.498014 10 O py 215 -1.268258 8 N py
127 1.252857 5 C px 97 1.243458 4 C s
Vector 340 Occ=0.000000D+00 E= 7.254937D+00
MO Center= 3.1D-01, 4.2D-01, -7.1D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 -4.481345 11 O s 10 4.193151 1 O s
68 -3.843503 3 C s 97 3.792508 4 C s
155 3.742957 6 C s 184 -3.611038 7 C s
39 2.384853 2 C s 35 -2.203288 2 C s
122 2.064340 5 C s 40 2.036080 2 C px
Vector 341 Occ=0.000000D+00 E= 7.278755D+00
MO Center= 1.3D+00, -1.5D+00, -1.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.404404 11 O s 127 -3.760556 5 C px
97 -3.477461 4 C s 126 3.314556 5 C s
184 3.216424 7 C s 157 -3.136868 6 C py
217 -3.016862 8 N s 271 -2.930266 10 O s
242 -2.639187 9 O s 215 -2.457001 8 N py
Vector 342 Occ=0.000000D+00 E= 7.357677D+00
MO Center= -1.8D+00, 7.0D-01, 2.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.157041 1 O px 40 1.914146 2 C px
68 -1.857459 3 C s 127 -1.843312 5 C px
53 -1.671174 2 C dxx 10 1.529155 1 O s
43 -1.485539 2 C s 101 1.442824 4 C s
97 -1.434853 4 C s 126 1.425600 5 C s
Vector 343 Occ=0.000000D+00 E= 7.375469D+00
MO Center= 9.5D-01, 5.8D-01, -1.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.252214 4 C s 68 -2.578742 3 C s
72 -2.547283 3 C s 127 2.268674 5 C px
43 -2.152207 2 C s 130 2.154201 5 C s
102 -2.094071 4 C px 301 2.085498 11 O px
184 -1.996730 7 C s 73 -1.803301 3 C px
Vector 344 Occ=0.000000D+00 E= 8.475486D+00
MO Center= -4.9D-01, 1.1D+00, 7.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.830482 3 C s 39 3.377488 2 C s
93 3.297191 4 C s 180 2.934111 7 C s
122 2.651250 5 C s 217 -2.457981 8 N s
35 2.444312 2 C s 97 2.389731 4 C s
126 2.393256 5 C s 155 2.354381 6 C s
Vector 345 Occ=0.000000D+00 E= 8.582505D+00
MO Center= -4.3D-01, 7.8D-01, 7.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.197795 2 C s 126 -4.067077 5 C s
93 -3.521996 4 C s 180 3.499320 7 C s
35 3.344414 2 C s 122 -3.224171 5 C s
52 -1.757843 2 C dzz 47 -1.746591 2 C dxx
140 1.752016 5 C dxx 50 -1.725730 2 C dyy
Vector 346 Occ=0.000000D+00 E= 8.588487D+00
MO Center= -2.9D-01, 5.6D-01, 4.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.086433 6 C s 155 3.875879 6 C s
64 -3.582217 3 C s 217 -2.909579 8 N s
180 2.836621 7 C s 68 -2.682496 3 C s
122 2.170109 5 C s 168 -2.003107 6 C dzz
166 -1.981419 6 C dyy 93 -1.970096 4 C s
Vector 347 Occ=0.000000D+00 E= 8.788184D+00
MO Center= -4.2D-01, 7.4D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.379701 5 C s 39 5.607240 2 C s
155 -4.514677 6 C s 68 -3.621495 3 C s
35 3.178081 2 C s 122 2.906856 5 C s
151 -2.284223 6 C s 53 -2.178156 2 C dxx
97 -2.171020 4 C s 64 -2.138530 3 C s
Vector 348 Occ=0.000000D+00 E= 8.805820D+00
MO Center= -4.1D-01, 8.6D-01, 7.1D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.690589 4 C s 184 5.370328 7 C s
68 -4.523411 3 C s 155 -4.037497 6 C s
180 3.141123 7 C s 93 3.094574 4 C s
43 2.652435 2 C s 64 -2.499112 3 C s
101 -2.351175 4 C s 151 -2.328955 6 C s
Vector 349 Occ=0.000000D+00 E= 8.929222D+00
MO Center= -4.6D-01, 6.9D-01, 7.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.708458 7 C s 39 7.537083 2 C s
155 7.512565 6 C s 126 -7.300418 5 C s
97 7.200533 4 C s 68 -7.045268 3 C s
180 -2.210677 7 C s 151 1.966524 6 C s
93 1.884049 4 C s 64 -1.848606 3 C s
Vector 350 Occ=0.000000D+00 E= 1.258553D+01
MO Center= 9.2D-01, -1.7D+00, -1.5D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.918910 8 N s 209 6.856510 8 N s
226 -3.236073 8 N dzz 221 -3.218076 8 N dxx
224 -3.228918 8 N dyy 227 -2.647062 8 N dxx
230 -2.620096 8 N dyy 232 -2.602045 8 N dzz
205 -1.849417 8 N s 217 -1.226179 8 N s
Vector 351 Occ=0.000000D+00 E= 1.759801D+01
MO Center= -1.9D+00, 3.8D-02, 2.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.451637 1 O s 10 5.737803 1 O s
18 -2.814413 1 O dxx 21 -2.801008 1 O dyy
23 -2.812852 1 O dzz 267 -2.690817 10 O s
14 -2.548167 1 O s 217 -2.437519 8 N s
238 -2.400313 9 O s 24 -2.374093 1 O dxx
Vector 352 Occ=0.000000D+00 E= 1.763016D+01
MO Center= 8.7D-02, -1.3D+00, -6.9D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.809436 8 N s 238 4.640282 9 O s
242 4.366990 9 O s 267 4.233795 10 O s
6 3.973114 1 O s 271 3.944674 10 O s
10 3.606184 1 O s 246 -3.531674 9 O s
72 3.437176 3 C s 275 -3.133343 10 O s
Vector 353 Occ=0.000000D+00 E= 1.765720D+01
MO Center= 2.2D+00, 4.5D-01, -2.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 7.123710 11 O s 300 6.960239 11 O s
126 3.765162 5 C s 217 3.583799 8 N s
155 -3.246042 6 C s 308 -3.153253 11 O dxx
313 -3.146838 11 O dzz 311 -3.127390 11 O dyy
97 -2.904372 4 C s 317 -2.708349 11 O dyy
Vector 354 Occ=0.000000D+00 E= 1.782709D+01
MO Center= 1.2D+00, -2.2D+00, -2.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.579506 9 O s 275 -6.560811 10 O s
242 -5.772422 9 O s 271 5.770560 10 O s
238 -5.244848 9 O s 267 5.223798 10 O s
218 -3.531550 8 N px 220 2.792607 8 N pz
250 2.353388 9 O dxx 253 2.346389 9 O dyy
Vector 355 Occ=0.000000D+00 E= 3.454644D+01
MO Center= -4.4D-01, 1.1D+00, 7.5D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.537913 4 C s 39 4.105125 2 C s
64 3.452232 3 C s 155 3.435692 6 C s
93 3.299428 4 C s 180 2.908122 7 C s
101 -2.824747 4 C s 43 2.674896 2 C s
217 -2.617274 8 N s 89 -2.512712 4 C s
Vector 356 Occ=0.000000D+00 E= 3.548446D+01
MO Center= -8.8D-01, 1.2D+00, 1.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.811200 3 C s 184 -5.590883 7 C s
97 -4.843992 4 C s 64 4.037127 3 C s
155 3.518077 6 C s 60 -3.356188 3 C s
43 -2.945405 2 C s 85 -2.807155 3 C dyy
180 -2.816156 7 C s 176 2.501653 7 C s
Vector 357 Occ=0.000000D+00 E= 3.563867D+01
MO Center= -7.2D-01, 1.2D+00, 1.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.969959 2 C s 97 -4.263295 4 C s
126 4.054213 5 C s 35 3.601528 2 C s
93 -3.314637 4 C s 31 -3.142035 2 C s
68 -2.984785 3 C s 53 -2.624224 2 C dxx
89 2.554242 4 C s 184 -2.314217 7 C s
Vector 358 Occ=0.000000D+00 E= 3.571339D+01
MO Center= 1.2D-01, 4.2D-01, -9.0D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.605607 5 C s 155 -5.337643 6 C s
180 -4.115216 7 C s 122 3.562518 5 C s
118 -3.090133 5 C s 93 2.783338 4 C s
176 2.602983 7 C s 143 -2.500604 5 C dyy
140 -2.452625 5 C dxx 145 -2.112965 5 C dzz
Vector 359 Occ=0.000000D+00 E= 3.587933D+01
MO Center= -2.6D-01, 2.2D-01, 3.6D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.214227 6 C s 39 -4.582155 2 C s
151 4.525348 6 C s 35 -3.366245 2 C s
147 -3.325085 6 C s 122 2.980074 5 C s
217 -2.838714 8 N s 172 -2.622532 6 C dyy
31 2.474450 2 C s 169 -2.160041 6 C dxx
Vector 360 Occ=0.000000D+00 E= 3.629727D+01
MO Center= -3.2D-01, 5.3D-01, 5.1D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.756037 6 C s 126 4.497889 5 C s
184 4.497063 7 C s 39 -3.721771 2 C s
97 -3.376235 4 C s 180 3.297240 7 C s
151 -3.192658 6 C s 122 2.904352 5 C s
68 2.837498 3 C s 93 -2.777874 4 C s
Vector 361 Occ=0.000000D+00 E= 5.060912D+01
MO Center= 9.2D-01, -1.7D+00, -1.5D-01, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.874629 8 N s 209 5.550848 8 N s
205 -4.501763 8 N s 230 -2.743612 8 N dyy
227 -2.715831 8 N dxx 232 -2.668709 8 N dzz
204 2.647902 8 N s 226 -2.654879 8 N dzz
221 -2.628560 8 N dxx 224 -2.631649 8 N dyy
Vector 362 Occ=0.000000D+00 E= 6.696520D+01
MO Center= 4.4D-01, -1.8D+00, -6.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.812573 8 N s 271 4.637510 10 O s
242 4.441124 9 O s 275 -3.821741 10 O s
246 -3.754236 9 O s 267 3.470616 10 O s
238 3.280508 9 O s 72 3.026169 3 C s
263 -2.893716 10 O s 10 -2.759439 1 O s
Vector 363 Occ=0.000000D+00 E= 6.712290D+01
MO Center= -2.1D+00, 2.4D-01, 2.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.065384 1 O s 6 4.624113 1 O s
217 4.226602 8 N s 2 -3.832087 1 O s
14 -2.928888 1 O s 72 2.687927 3 C s
43 2.660239 2 C s 39 2.590412 2 C s
242 2.430747 9 O s 246 -2.442191 9 O s
Vector 364 Occ=0.000000D+00 E= 6.736009D+01
MO Center= 2.0D+00, 7.5D-01, -2.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.450171 11 O s 296 5.013016 11 O s
126 4.523768 5 C s 292 -4.241439 11 O s
155 -3.953350 6 C s 97 -3.790885 4 C s
127 -3.190392 5 C px 68 3.117272 3 C s
184 2.959733 7 C s 304 -2.847218 11 O s
Vector 365 Occ=0.000000D+00 E= 6.772162D+01
MO Center= 1.1D+00, -2.2D+00, -1.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -7.497401 10 O s 246 7.365996 9 O s
271 6.054750 10 O s 242 -5.966595 9 O s
218 -4.031275 8 N px 267 3.662973 10 O s
238 -3.607663 9 O s 220 3.191884 8 N pz
263 -3.143562 10 O s 234 3.096816 9 O s
center of mass
--------------
x = 0.04129184 y = -0.10220282 z = -0.00743491
moments of inertia (a.u.)
------------------
1381.155892501380 454.508012832081 261.908503375469
454.508012832081 1616.574380500149 -54.038239573861
261.908503375469 -54.038239573861 2849.321665255747
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 -0.709047 -0.408133 -0.408133 0.107220
1 0 1 0 2.643344 1.628319 1.628319 -0.613295
1 0 0 1 0.163795 0.057030 0.057030 0.049735
2 2 0 0 -44.005712 -430.385218 -430.385218 816.764724
2 1 1 0 2.304587 116.201693 116.201693 -230.098799
2 1 0 1 0.895995 68.848480 68.848480 -136.800965
2 0 2 0 -43.914371 -370.911677 -370.911677 697.908984
2 0 1 1 0.475552 -13.772349 -13.772349 28.020249
2 0 0 2 -48.569510 -43.225931 -43.225931 37.882353
Line search:
step= 1.00 grad=-2.4D-06 hess=-2.8D-07 energy= -586.755993 mode=accept
new step= 1.00 predicted energy= -586.755993
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 8
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -3.17200414 0.72356455 0.43493074
2 C 6.0000 -1.81247605 0.78448056 0.25726609
3 C 6.0000 -1.10238225 1.99014347 0.17040419
4 C 6.0000 0.27725851 1.97925095 -0.01392176
5 C 6.0000 0.99499833 0.78017024 -0.13485839
6 C 6.0000 0.26172186 -0.42137397 -0.04220957
7 C 6.0000 -1.11854470 -0.41904326 0.16642674
8 N 7.0000 0.91616999 -1.73831611 -0.14904897
9 O 8.0000 1.94601743 -1.81582729 -0.82471705
10 O 8.0000 0.37203700 -2.68670775 0.43379765
11 O 8.0000 2.34702452 0.76344322 -0.29621051
12 H 1.0000 -3.52653957 1.62590352 0.48180714
13 H 1.0000 -1.62731393 2.94465830 0.24852604
14 H 1.0000 0.82001392 2.92564317 -0.06726033
15 H 1.0000 -1.63820442 -1.37018266 0.26135683
16 H 1.0000 2.66753971 1.68009908 -0.25581885
Atomic Mass
-----------
O 15.994910
C 12.000000
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 596.7975559032
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.1072199139 -0.6132947942 0.0497347884
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 369
number of shells: 151
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 18.0 434
C 0.70 49 15.0 434
N 0.65 49 16.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 764
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.74067E-07
Largest S eigenvalue : 8.32608E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
6.74D-07 1.79D-06 6.10D-06 8.33D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Time after variat. SCF: 3169.8
Time prior to 1st pass: 3169.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250574
Stack Space remaining (MW): 62.26 62256852
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -586.7559929555 -1.18D+03 9.56D-07 3.67D-08 3198.4
d= 0,ls=0.0,diis 2 -586.7559929365 1.90D-08 7.12D-07 2.12D-07 3226.7
Total DFT energy = -586.755992936514
One electron energy = -1984.788260091266
Coulomb energy = 876.185955244265
Exchange-Corr. energy = -74.951243992682
Nuclear repulsion energy = 596.797555903169
Numeric. integr. density = 79.999993745458
Total iterative time = 56.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.881131D+01
MO Center= 2.3D+00, 7.6D-01, -3.0D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.553295 11 O s 292 0.461799 11 O s
300 0.047645 11 O s 126 0.029517 5 C s
155 -0.026474 6 C s
Vector 2 Occ=2.000000D+00 E=-1.880709D+01
MO Center= -3.2D+00, 7.2D-01, 4.3D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.553288 1 O s 2 0.461856 1 O s
10 0.043421 1 O s
Vector 3 Occ=2.000000D+00 E=-1.878170D+01
MO Center= 1.9D+00, -1.8D+00, -8.2D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.553240 9 O s 234 0.461882 9 O s
246 -0.055475 9 O s 242 0.048387 9 O s
217 0.037889 8 N s
Vector 4 Occ=2.000000D+00 E=-1.878094D+01
MO Center= 3.7D-01, -2.7D+00, 4.3D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.553244 10 O s 263 0.461879 10 O s
275 -0.054937 10 O s 271 0.048210 10 O s
217 0.037447 8 N s 72 0.031190 3 C s
Vector 5 Occ=2.000000D+00 E=-1.420921D+01
MO Center= 9.2D-01, -1.7D+00, -1.5D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.559855 8 N s 205 0.455966 8 N s
213 0.054201 8 N s 209 0.027219 8 N s
Vector 6 Occ=2.000000D+00 E=-9.984790D+00
MO Center= 1.0D+00, 7.8D-01, -1.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565884 5 C s 118 0.450591 5 C s
126 0.057140 5 C s 122 0.040884 5 C s
Vector 7 Occ=2.000000D+00 E=-9.974026D+00
MO Center= -1.8D+00, 7.8D-01, 2.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565873 2 C s 31 0.450626 2 C s
39 0.071059 2 C s 35 0.037171 2 C s
53 -0.025396 2 C dxx
Vector 8 Occ=2.000000D+00 E=-9.959745D+00
MO Center= 2.6D-01, -4.2D-01, -4.2D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565845 6 C s 147 0.450451 6 C s
155 0.061648 6 C s 151 0.037862 6 C s
217 -0.029886 8 N s 172 -0.025768 6 C dyy
Vector 9 Occ=2.000000D+00 E=-9.926341D+00
MO Center= -1.1D+00, 2.0D+00, 1.7D-01, r^2= 6.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.559920 3 C s 60 0.446033 3 C s
88 0.081077 4 C s 89 0.064686 4 C s
68 0.043630 3 C s 64 0.043198 3 C s
155 0.028444 6 C s
Vector 10 Occ=2.000000D+00 E=-9.924946D+00
MO Center= 2.5D-01, 2.0D+00, -1.0D-02, r^2= 6.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.559931 4 C s 89 0.446024 4 C s
59 -0.081170 3 C s 60 -0.064556 3 C s
97 0.047254 4 C s 93 0.040688 4 C s
184 0.030740 7 C s
Vector 11 Occ=2.000000D+00 E=-9.918021D+00
MO Center= -1.1D+00, -4.2D-01, 1.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565770 7 C s 176 0.450545 7 C s
180 0.046278 7 C s 101 -0.038364 4 C s
43 0.035750 2 C s 97 0.035514 4 C s
184 0.031280 7 C s
Vector 12 Occ=2.000000D+00 E=-1.127798D+00
MO Center= 1.0D+00, -2.0D+00, -1.8D-01, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.397858 8 N s 238 0.265879 9 O s
267 0.259467 10 O s 242 0.147505 9 O s
271 0.144729 10 O s 213 0.142675 8 N s
205 -0.139161 8 N s 204 -0.093444 8 N s
234 -0.090622 9 O s 217 0.088969 8 N s
Vector 13 Occ=2.000000D+00 E=-1.004913D+00
MO Center= 2.1D+00, 8.7D-01, -2.5D-01, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.498926 11 O s 300 0.336014 11 O s
292 -0.168488 11 O s 126 0.159146 5 C s
122 0.145092 5 C s 155 -0.116567 6 C s
291 -0.110483 11 O s 127 -0.092643 5 C px
97 -0.087793 4 C s 360 0.085820 16 H s
Vector 14 Occ=2.000000D+00 E=-9.972725D-01
MO Center= -2.9D+00, 8.7D-01, 4.0D-01, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.504724 1 O s 10 0.331554 1 O s
2 -0.169985 1 O s 35 0.145001 2 C s
39 0.117351 2 C s 1 -0.111503 1 O s
320 0.087385 12 H s 184 -0.079662 7 C s
36 -0.072720 2 C px 68 -0.068058 3 C s
Vector 15 Occ=2.000000D+00 E=-9.647623D-01
MO Center= 1.1D+00, -2.0D+00, -1.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.355451 9 O s 267 -0.356227 10 O s
271 -0.235875 10 O s 242 0.233286 9 O s
210 0.152686 8 N px 212 -0.121208 8 N pz
234 -0.119542 9 O s 263 0.119962 10 O s
206 0.106839 8 N px 208 -0.084651 8 N pz
Vector 16 Occ=2.000000D+00 E=-8.151139D-01
MO Center= -2.2D-01, 4.5D-01, 3.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.264293 6 C s 180 0.206804 7 C s
93 0.179075 4 C s 122 0.178083 5 C s
64 0.176377 3 C s 35 0.158402 2 C s
296 -0.105276 11 O s 147 -0.095289 6 C s
6 -0.090453 1 O s 184 0.080482 7 C s
Vector 17 Occ=2.000000D+00 E=-7.429717D-01
MO Center= -4.0D-02, 3.2D-01, 9.2D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.259191 6 C s 64 0.246181 3 C s
93 0.222865 4 C s 211 -0.132457 8 N py
209 -0.128900 8 N s 267 0.122993 10 O s
35 0.120381 2 C s 238 0.115851 9 O s
217 0.113756 8 N s 271 0.097772 10 O s
Vector 18 Occ=2.000000D+00 E=-7.015897D-01
MO Center= -5.8D-01, 6.6D-01, 9.0D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.265632 2 C s 180 0.255465 7 C s
122 -0.241093 5 C s 93 -0.205091 4 C s
296 0.113899 11 O s 6 -0.110319 1 O s
184 0.101128 7 C s 176 -0.094474 7 C s
31 -0.091325 2 C s 43 -0.084152 2 C s
Vector 19 Occ=2.000000D+00 E=-6.471555D-01
MO Center= 1.3D-02, 2.1D-01, 2.8D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.262978 3 C s 122 -0.217172 5 C s
209 0.215901 8 N s 180 -0.154875 7 C s
267 -0.145562 10 O s 238 -0.141608 9 O s
153 -0.133098 6 C py 213 0.129563 8 N s
271 -0.128330 10 O s 211 0.127292 8 N py
Vector 20 Occ=2.000000D+00 E=-5.986980D-01
MO Center= 2.8D-01, 8.3D-01, -1.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.221014 4 C s 180 0.181599 7 C s
35 -0.174122 2 C s 122 -0.147884 5 C s
97 0.129030 4 C s 297 0.124460 11 O px
298 0.122580 11 O py 124 0.119525 5 C py
152 -0.106809 6 C px 361 0.100442 16 H s
Vector 21 Occ=2.000000D+00 E=-5.740535D-01
MO Center= -1.2D+00, 4.7D-01, 1.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.176827 8 N s 7 0.175249 1 O px
8 -0.137113 1 O py 151 -0.137287 6 C s
35 0.131752 2 C s 11 0.122861 1 O px
321 -0.122579 12 H s 3 0.120094 1 O px
93 0.120072 4 C s 64 -0.118509 3 C s
Vector 22 Occ=2.000000D+00 E=-5.273938D-01
MO Center= 5.6D-01, 5.4D-01, -6.9D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.222052 3 C s 130 -0.166706 5 C s
297 -0.160580 11 O px 102 0.157914 4 C px
123 0.151172 5 C px 184 0.136895 7 C s
298 -0.136453 11 O py 132 -0.121600 5 C py
180 0.121486 7 C s 209 -0.116217 8 N s
Vector 23 Occ=2.000000D+00 E=-5.082503D-01
MO Center= 1.4D-01, -5.9D-01, 5.9D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -0.201446 10 O s 267 -0.194196 10 O s
209 0.192335 8 N s 242 -0.167049 9 O s
238 -0.165492 9 O s 151 -0.154515 6 C s
297 -0.142111 11 O px 7 -0.139936 1 O px
101 -0.132358 4 C s 180 0.121167 7 C s
Vector 24 Occ=2.000000D+00 E=-4.875087D-01
MO Center= 3.4D-01, -3.4D-01, -8.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.198160 4 C s 72 0.168898 3 C s
210 0.168666 8 N px 212 0.164526 8 N pz
43 -0.144925 2 C s 241 0.128656 9 O pz
124 -0.120172 5 C py 65 0.115979 3 C px
94 -0.112942 4 C px 37 -0.111091 2 C py
Vector 25 Occ=2.000000D+00 E=-4.747154D-01
MO Center= 4.5D-01, -7.0D-01, -8.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.212407 8 N pz 72 0.186561 3 C s
211 0.148160 8 N py 239 0.142062 9 O px
208 0.138701 8 N pz 270 0.134703 10 O pz
130 -0.132106 5 C s 216 0.129323 8 N pz
242 0.118832 9 O s 238 0.117028 9 O s
Vector 26 Occ=2.000000D+00 E=-4.637630D-01
MO Center= -2.5D-01, -6.2D-01, 1.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 0.196989 10 O s 267 0.176401 10 O s
212 -0.146110 8 N pz 211 0.138607 8 N py
269 -0.127733 10 O py 36 0.114013 2 C px
7 -0.111159 1 O px 331 -0.110305 13 H s
268 -0.107627 10 O px 43 0.098791 2 C s
Vector 27 Occ=2.000000D+00 E=-4.523741D-01
MO Center= 5.7D-01, -8.7D-01, -1.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -0.211819 9 O s 210 0.203106 8 N px
238 -0.175500 9 O s 271 0.168489 10 O s
239 -0.142571 9 O px 269 -0.142209 10 O py
267 0.137194 10 O s 241 0.134376 9 O pz
206 0.132532 8 N px 65 -0.112593 3 C px
Vector 28 Occ=2.000000D+00 E=-4.186249D-01
MO Center= -2.2D-01, 1.1D+00, 5.9D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.208150 4 C py 341 0.190767 14 H s
91 0.145615 4 C py 340 0.143972 14 H s
182 0.142580 7 C py 351 -0.135889 15 H s
64 -0.114824 3 C s 122 -0.115346 5 C s
151 0.111379 6 C s 35 0.110086 2 C s
Vector 29 Occ=2.000000D+00 E=-4.035274D-01
MO Center= -5.0D-01, 5.2D-01, 5.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.179162 7 C px 152 0.165425 6 C px
177 -0.128344 7 C px 37 -0.123779 2 C py
331 0.120187 13 H s 7 -0.115816 1 O px
148 0.115740 6 C px 66 0.114060 3 C py
65 -0.097181 3 C px 122 0.093641 5 C s
Vector 30 Occ=2.000000D+00 E=-3.994282D-01
MO Center= -1.6D-01, 6.9D-01, 2.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.173158 5 C pz 299 0.173052 11 O pz
38 0.154717 2 C pz 9 0.146592 1 O pz
303 0.145247 11 O pz 13 0.124117 1 O pz
295 0.117577 11 O pz 96 0.114583 4 C pz
67 0.109627 3 C pz 121 0.110068 5 C pz
Vector 31 Occ=2.000000D+00 E=-3.872790D-01
MO Center= -7.7D-01, 3.9D-01, 1.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.189182 1 O py 10 -0.170123 1 O s
351 0.154621 15 H s 297 0.143907 11 O px
12 0.140054 1 O py 298 -0.135677 11 O py
6 -0.134208 1 O s 4 0.132037 1 O py
182 -0.128654 7 C py 186 -0.128859 7 C py
Vector 32 Occ=2.000000D+00 E=-3.713175D-01
MO Center= -5.9D-01, 7.7D-01, 8.8D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.239536 1 O pz 299 -0.228474 11 O pz
13 0.205961 1 O pz 303 -0.194694 11 O pz
38 0.172226 2 C pz 5 0.163161 1 O pz
295 -0.155553 11 O pz 125 -0.149823 5 C pz
34 0.111067 2 C pz 121 -0.097101 5 C pz
Vector 33 Occ=2.000000D+00 E=-3.464014D-01
MO Center= 5.4D-01, 9.3D-01, -5.9D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 0.231754 11 O py 101 -0.189819 4 C s
300 -0.176951 11 O s 302 0.176772 11 O py
72 -0.163863 3 C s 294 0.161236 11 O py
297 -0.158090 11 O px 94 -0.153017 4 C px
8 0.145075 1 O py 65 0.145658 3 C px
Vector 34 Occ=2.000000D+00 E=-3.379094D-01
MO Center= -1.4D+00, 8.4D-01, 2.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.185803 1 O py 72 -0.175112 3 C s
37 -0.169504 2 C py 10 -0.159468 1 O s
41 -0.154967 2 C py 66 0.155527 3 C py
12 0.144224 1 O py 182 0.136200 7 C py
4 0.130066 1 O py 130 0.128928 5 C s
Vector 35 Occ=2.000000D+00 E=-2.984819D-01
MO Center= -3.7D-01, 6.6D-01, 5.5D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.243280 1 O pz 299 0.241069 11 O pz
13 0.215783 1 O pz 303 0.212644 11 O pz
5 0.165953 1 O pz 295 0.164309 11 O pz
154 -0.136503 6 C pz 96 -0.119427 4 C pz
183 -0.119618 7 C pz 67 -0.116386 3 C pz
Vector 36 Occ=2.000000D+00 E=-2.755612D-01
MO Center= 1.1D+00, -2.1D+00, -1.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.326000 3 C s 130 -0.261464 5 C s
241 0.258407 9 O pz 270 -0.257719 10 O pz
217 0.236726 8 N s 245 0.225541 9 O pz
274 -0.226274 10 O pz 159 -0.182260 6 C s
239 0.181386 9 O px 237 0.176576 9 O pz
Vector 37 Occ=2.000000D+00 E=-2.699542D-01
MO Center= -1.8D-01, 1.3D-01, 1.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.190336 3 C pz 96 0.186261 4 C pz
154 -0.186400 6 C pz 268 0.183306 10 O px
272 0.163360 10 O px 183 -0.154710 7 C pz
71 0.147715 3 C pz 100 0.145423 4 C pz
158 -0.145767 6 C pz 264 0.127315 10 O px
Vector 38 Occ=2.000000D+00 E=-2.590846D-01
MO Center= 9.9D-01, -1.8D+00, -1.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.268663 9 O py 244 0.241612 9 O py
269 0.237903 10 O py 273 0.205236 10 O py
217 -0.196144 8 N s 236 0.187875 9 O py
265 0.168409 10 O py 153 0.120317 6 C py
268 -0.120867 10 O px 272 -0.118759 10 O px
Vector 39 Occ=2.000000D+00 E=-2.379673D-01
MO Center= 9.6D-01, -1.8D+00, -2.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.303339 9 O py 244 0.278591 9 O py
268 0.214432 10 O px 236 0.208684 9 O py
272 0.186861 10 O px 270 -0.153559 10 O pz
264 0.149172 10 O px 273 -0.134285 10 O py
274 -0.130496 10 O pz 269 -0.125315 10 O py
Vector 40 Occ=2.000000D+00 E=-2.104328D-01
MO Center= -4.5D-01, 7.0D-01, 6.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.205859 1 O pz 299 -0.195637 11 O pz
13 0.193757 1 O pz 38 -0.184186 2 C pz
303 -0.184488 11 O pz 125 0.180301 5 C pz
42 -0.166259 2 C pz 129 0.163263 5 C pz
5 0.140774 1 O pz 183 -0.137902 7 C pz
Vector 41 Occ=0.000000D+00 E=-1.210066D-01
MO Center= 6.1D-01, -1.1D+00, -1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.322722 3 C s 216 -0.251507 8 N pz
212 -0.236750 8 N pz 130 -0.215182 5 C s
245 0.201821 9 O pz 274 0.194107 10 O pz
241 0.191280 9 O pz 270 0.181548 10 O pz
214 -0.170926 8 N px 71 -0.165226 3 C pz
Vector 42 Occ=0.000000D+00 E=-6.333071D-02
MO Center= -6.2D-02, 5.4D-01, 1.8D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.443097 4 C pz 100 0.329495 4 C pz
162 -0.330467 6 C pz 191 0.315346 7 C pz
75 -0.298152 3 C pz 187 0.279017 7 C pz
96 0.238062 4 C pz 220 0.228701 8 N pz
71 -0.206877 3 C pz 246 0.206602 9 O s
Vector 43 Occ=0.000000D+00 E=-4.105856D-02
MO Center= -2.9D-01, 1.6D+00, 2.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.747143 2 C s 343 -0.747770 14 H s
333 -0.721822 13 H s 217 0.619192 8 N s
74 0.498422 3 C py 161 0.470802 6 C py
101 -0.437539 4 C s 103 0.431960 4 C py
45 0.424336 2 C py 130 0.392864 5 C s
Vector 44 Occ=0.000000D+00 E=-3.926099D-02
MO Center= -1.2D+00, 1.7D+00, -6.5D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.099123 2 C s 333 -0.972601 13 H s
343 -0.777066 14 H s 74 0.723112 3 C py
72 0.640506 3 C s 102 0.626498 4 C px
161 0.520182 6 C py 101 -0.511919 4 C s
323 -0.478234 12 H s 45 0.412300 2 C py
Vector 45 Occ=0.000000D+00 E=-3.467934D-02
MO Center= 1.2D-01, 2.3D+00, 8.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.681304 2 C s 101 -1.689100 4 C s
72 1.359541 3 C s 103 -1.184762 4 C py
343 1.113115 14 H s 130 -1.098414 5 C s
74 0.987867 3 C py 73 0.956156 3 C px
102 0.840478 4 C px 333 -0.702010 13 H s
Vector 46 Occ=0.000000D+00 E=-9.187675D-03
MO Center= -3.4D-01, 2.7D+00, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.485607 4 C s 72 2.431164 3 C s
333 -1.763711 13 H s 343 -1.672459 14 H s
217 -1.081171 8 N s 43 -0.995052 2 C s
73 -0.922497 3 C px 323 0.848845 12 H s
102 0.814516 4 C px 363 0.791610 16 H s
Vector 47 Occ=0.000000D+00 E= 8.583947D-03
MO Center= -1.2D+00, -1.1D+00, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 -3.590603 15 H s 43 3.270363 2 C s
102 3.136422 4 C px 190 -3.070960 7 C py
101 -2.901478 4 C s 161 2.802564 6 C py
217 2.524021 8 N s 132 -2.096034 5 C py
45 1.789540 2 C py 189 -1.769913 7 C px
Vector 48 Occ=0.000000D+00 E= 2.166965D-02
MO Center= -9.1D-01, 6.1D-01, 1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.885346 3 C s 130 -4.191297 5 C s
333 -3.604014 13 H s 217 3.562058 8 N s
102 3.137317 4 C px 74 2.782985 3 C py
353 2.553379 15 H s 132 -2.211428 5 C py
159 -2.205217 6 C s 188 -1.817634 7 C s
Vector 49 Occ=0.000000D+00 E= 3.373042D-02
MO Center= -2.9D-01, 2.1D+00, -8.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.919621 14 H s 103 -4.615685 4 C py
333 -3.907537 13 H s 72 3.388071 3 C s
101 -3.247373 4 C s 74 3.058030 3 C py
43 2.767481 2 C s 130 -1.993435 5 C s
363 -1.696730 16 H s 73 1.622000 3 C px
Vector 50 Occ=0.000000D+00 E= 3.826935D-02
MO Center= -5.2D-01, 1.6D+00, 3.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 1.223198 9 O s 162 -0.999459 6 C pz
72 0.989992 3 C s 218 -0.877238 8 N px
220 0.874149 8 N pz 275 -0.820616 10 O s
133 0.767924 5 C pz 343 0.726038 14 H s
75 0.689368 3 C pz 43 0.685577 2 C s
Vector 51 Occ=0.000000D+00 E= 5.543195D-02
MO Center= -2.2D-01, 8.2D-01, 3.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.072001 3 C s 130 -3.658589 5 C s
159 -2.681076 6 C s 160 -2.186045 6 C px
217 2.145717 8 N s 132 -2.114821 5 C py
101 2.074855 4 C s 44 -1.948207 2 C px
188 -1.841607 7 C s 161 1.769218 6 C py
Vector 52 Occ=0.000000D+00 E= 5.819868D-02
MO Center= -2.9D-01, -1.9D-01, -3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.507666 3 C s 130 -5.987963 5 C s
159 -3.833771 6 C s 102 3.759102 4 C px
132 -3.571020 5 C py 44 -3.313224 2 C px
161 3.254909 6 C py 73 3.135286 3 C px
160 -2.911076 6 C px 333 2.781762 13 H s
Vector 53 Occ=0.000000D+00 E= 6.169808D-02
MO Center= -8.3D-01, 2.1D+00, 1.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.312567 2 C s 130 2.174436 5 C s
323 -2.034416 12 H s 343 -1.980614 14 H s
188 1.945032 7 C s 73 -1.924420 3 C px
102 1.932631 4 C px 159 1.922696 6 C s
45 1.871443 2 C py 333 -1.734874 13 H s
Vector 54 Occ=0.000000D+00 E= 6.906497D-02
MO Center= 6.4D-01, 1.1D+00, -5.8D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.859501 4 C s 43 -4.756147 2 C s
44 -3.969331 2 C px 74 -3.518657 3 C py
102 -3.347089 4 C px 363 3.253187 16 H s
353 -2.911544 15 H s 73 -2.843732 3 C px
190 -2.645263 7 C py 323 -2.517703 12 H s
Vector 55 Occ=0.000000D+00 E= 7.172065D-02
MO Center= -3.4D-01, 4.5D-01, 9.7D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.779500 3 C s 102 1.640903 4 C px
132 -1.620667 5 C py 130 -1.541958 5 C s
75 -1.187707 3 C pz 101 1.035138 4 C s
343 -0.880983 14 H s 161 0.861779 6 C py
159 -0.805847 6 C s 133 0.783753 5 C pz
Vector 56 Occ=0.000000D+00 E= 8.091813D-02
MO Center= -9.5D-01, 1.5D+00, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.095906 3 C s 102 9.198182 4 C px
130 -8.571630 5 C s 132 -6.298140 5 C py
73 6.228529 3 C px 43 5.794778 2 C s
343 -5.317157 14 H s 159 -3.674220 6 C s
323 2.216304 12 H s 161 2.046527 6 C py
Vector 57 Occ=0.000000D+00 E= 9.252299D-02
MO Center= -9.0D-01, 2.4D+00, 5.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 -6.085374 13 H s 101 5.665100 4 C s
161 4.476422 6 C py 73 -4.425897 3 C px
43 -3.792327 2 C s 217 3.451167 8 N s
74 3.418725 3 C py 130 2.928364 5 C s
103 2.886740 4 C py 45 -2.307223 2 C py
Vector 58 Occ=0.000000D+00 E= 9.449782D-02
MO Center= -2.4D-01, 6.9D-01, 4.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.036356 2 C s 102 9.784319 4 C px
101 -9.322155 4 C s 72 8.675631 3 C s
73 8.506173 3 C px 130 -7.762562 5 C s
132 -5.036336 5 C py 343 -4.416004 14 H s
74 3.374144 3 C py 45 3.120591 2 C py
Vector 59 Occ=0.000000D+00 E= 9.790644D-02
MO Center= -6.5D-01, 7.2D-01, -2.2D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -2.672509 2 C pz 43 2.616754 2 C s
217 -2.415743 8 N s 101 -2.163207 4 C s
133 2.092797 5 C pz 72 2.000316 3 C s
102 1.942445 4 C px 191 1.794552 7 C pz
162 -1.772031 6 C pz 74 1.703138 3 C py
Vector 60 Occ=0.000000D+00 E= 1.031677D-01
MO Center= 3.2D-01, 8.7D-01, -1.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.252886 4 C s 217 7.888430 8 N s
131 6.284906 5 C px 72 6.216384 3 C s
43 -5.435026 2 C s 74 -5.306021 3 C py
44 -5.197403 2 C px 159 -5.066257 6 C s
333 4.608397 13 H s 130 -4.435482 5 C s
Vector 61 Occ=0.000000D+00 E= 1.068960D-01
MO Center= -4.5D-01, 1.5D-02, 3.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.130169 3 C s 101 9.127752 4 C s
130 -7.402606 5 C s 132 -6.337654 5 C py
43 -5.372347 2 C s 45 -5.031243 2 C py
159 -4.798102 6 C s 74 -4.286270 3 C py
103 -4.164545 4 C py 333 3.967957 13 H s
Vector 62 Occ=0.000000D+00 E= 1.136084D-01
MO Center= -4.9D-02, 4.9D-01, -1.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.749938 3 C s 101 5.454899 4 C s
43 -4.557188 2 C s 45 -4.110385 2 C py
130 -3.931826 5 C s 133 -3.349655 5 C pz
132 -2.519660 5 C py 73 -2.347999 3 C px
103 -2.160682 4 C py 104 2.120784 4 C pz
Vector 63 Occ=0.000000D+00 E= 1.152972D-01
MO Center= -4.0D-01, 4.5D-01, 9.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.235513 2 C s 162 3.113588 6 C pz
101 -2.874860 4 C s 75 2.793407 3 C pz
73 2.484545 3 C px 104 -2.192722 4 C pz
46 -2.160923 2 C pz 102 1.984621 4 C px
45 1.732646 2 C py 130 -1.516336 5 C s
Vector 64 Occ=0.000000D+00 E= 1.206877D-01
MO Center= -8.6D-01, 9.4D-01, 1.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.342202 4 C s 72 16.923615 3 C s
43 -16.596128 2 C s 45 -11.518959 2 C py
103 -10.570283 4 C py 130 -9.643694 5 C s
73 -7.988319 3 C px 188 -7.888538 7 C s
343 7.567739 14 H s 159 -6.944816 6 C s
Vector 65 Occ=0.000000D+00 E= 1.231827D-01
MO Center= -1.1D+00, -4.4D-03, 1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -22.630065 4 C s 43 22.317104 2 C s
73 11.876929 3 C px 45 10.072973 2 C py
74 8.384074 3 C py 190 -7.817643 7 C py
353 -7.748716 15 H s 217 6.966730 8 N s
102 6.023694 4 C px 103 -5.755995 4 C py
Vector 66 Occ=0.000000D+00 E= 1.308220D-01
MO Center= 8.2D-02, 7.7D-01, -4.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.797361 4 C s 72 17.569371 3 C s
130 -12.388036 5 C s 43 -11.605043 2 C s
132 -11.519655 5 C py 159 -8.526331 6 C s
74 -7.397229 3 C py 102 6.011073 4 C px
188 -5.792727 7 C s 45 -4.129358 2 C py
Vector 67 Occ=0.000000D+00 E= 1.431442D-01
MO Center= 1.9D-01, 2.7D-01, 1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.363052 3 C s 102 14.229557 4 C px
130 -11.028036 5 C s 132 -9.865327 5 C py
131 -8.618027 5 C px 343 -7.805897 14 H s
189 -5.373326 7 C px 353 -5.175339 15 H s
190 -4.856565 7 C py 73 4.320908 3 C px
Vector 68 Occ=0.000000D+00 E= 1.470660D-01
MO Center= 7.6D-02, 1.9D-01, 1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.719200 3 C s 132 -10.335108 5 C py
130 -9.532164 5 C s 162 -7.891789 6 C pz
101 7.657523 4 C s 275 -6.489149 10 O s
159 -6.148473 6 C s 246 5.672290 9 O s
102 5.300771 4 C px 220 5.291784 8 N pz
Vector 69 Occ=0.000000D+00 E= 1.587200D-01
MO Center= -2.0D-01, 1.2D-01, 4.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.408859 3 C s 130 -15.637187 5 C s
132 -12.873804 5 C py 102 12.143384 4 C px
159 -8.561062 6 C s 75 -5.451872 3 C pz
46 5.382685 2 C pz 73 5.354324 3 C px
133 -5.232507 5 C pz 191 -5.071422 7 C pz
Vector 70 Occ=0.000000D+00 E= 1.648216D-01
MO Center= -3.3D-01, 4.8D-01, -1.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 35.620898 3 C s 130 -24.930407 5 C s
102 19.112666 4 C px 132 -17.491896 5 C py
159 -13.117458 6 C s 217 10.598049 8 N s
103 -7.793127 4 C py 188 -7.182038 7 C s
101 6.902628 4 C s 161 6.701367 6 C py
Vector 71 Occ=0.000000D+00 E= 1.687873D-01
MO Center= -4.8D-01, 3.9D-01, -8.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.414217 3 C s 130 -24.879310 5 C s
102 18.046977 4 C px 132 -16.724455 5 C py
73 13.528146 3 C px 159 -13.210595 6 C s
44 -10.031224 2 C px 160 -9.507256 6 C px
103 -8.299464 4 C py 189 7.541001 7 C px
Vector 72 Occ=0.000000D+00 E= 1.728195D-01
MO Center= -2.2D-02, -1.6D-01, -1.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.907156 2 C s 72 21.363464 3 C s
73 18.379489 3 C px 130 -17.060461 5 C s
101 -16.151173 4 C s 217 -15.211234 8 N s
102 14.389443 4 C px 103 -9.218631 4 C py
161 -7.742902 6 C py 132 -7.622197 5 C py
Vector 73 Occ=0.000000D+00 E= 1.793040D-01
MO Center= -7.8D-01, 7.4D-01, 4.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.763855 3 C s 130 -22.605194 5 C s
101 19.127385 4 C s 132 -16.361693 5 C py
159 -14.025113 6 C s 188 -10.843817 7 C s
43 -10.783223 2 C s 102 10.685706 4 C px
44 -10.210118 2 C px 217 8.863558 8 N s
Vector 74 Occ=0.000000D+00 E= 1.853947D-01
MO Center= -1.8D-01, 4.6D-01, -5.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.096051 4 C s 43 -18.661648 2 C s
73 -16.037673 3 C px 217 -12.660686 8 N s
130 11.626559 5 C s 102 -9.499941 4 C px
161 -9.056973 6 C py 72 -9.008435 3 C s
132 7.035450 5 C py 45 -6.748827 2 C py
Vector 75 Occ=0.000000D+00 E= 1.868303D-01
MO Center= 3.2D-03, 3.1D-01, 1.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 58.612656 4 C s 43 -48.608335 2 C s
45 -25.547744 2 C py 73 -22.851619 3 C px
72 21.009671 3 C s 74 -15.016769 3 C py
102 -13.645529 4 C px 159 -11.239098 6 C s
188 -11.114330 7 C s 131 10.953915 5 C px
Vector 76 Occ=0.000000D+00 E= 1.984676D-01
MO Center= 1.8D-01, 6.3D-02, -3.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.945040 2 C s 217 -10.611682 8 N s
101 -10.085736 4 C s 102 9.890914 4 C px
73 8.625343 3 C px 72 7.670217 3 C s
161 -6.369292 6 C py 130 -6.135725 5 C s
74 4.916781 3 C py 275 4.048740 10 O s
Vector 77 Occ=0.000000D+00 E= 2.071135D-01
MO Center= -1.6D-01, -4.0D-01, 1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.390717 4 C s 43 -15.737103 2 C s
74 -8.941607 3 C py 72 8.657213 3 C s
45 -7.228301 2 C py 159 -5.904582 6 C s
130 -5.804638 5 C s 188 -5.344366 7 C s
73 -4.947899 3 C px 44 -4.841002 2 C px
Vector 78 Occ=0.000000D+00 E= 2.092279D-01
MO Center= 5.3D-01, 1.7D-01, 2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.428942 3 C s 130 -15.126498 5 C s
217 -13.252612 8 N s 132 -10.997364 5 C py
102 8.928133 4 C px 103 -8.681052 4 C py
101 6.555934 4 C s 159 -6.543154 6 C s
161 -5.449966 6 C py 188 -5.342741 7 C s
Vector 79 Occ=0.000000D+00 E= 2.179713D-01
MO Center= 1.1D-01, 7.0D-01, 2.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 44.478117 3 C s 130 -32.627107 5 C s
102 26.383349 4 C px 43 18.133480 2 C s
132 -17.039748 5 C py 103 -15.379721 4 C py
73 15.069743 3 C px 159 -13.888344 6 C s
74 12.961446 3 C py 101 -9.802005 4 C s
Vector 80 Occ=0.000000D+00 E= 2.294925D-01
MO Center= -7.4D-01, 7.0D-02, 3.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.354121 4 C s 43 -15.062750 2 C s
72 13.456620 3 C s 132 -11.000144 5 C py
73 -8.404175 3 C px 189 8.178263 7 C px
45 -6.421930 2 C py 44 -6.186238 2 C px
130 -5.886548 5 C s 161 5.861070 6 C py
Vector 81 Occ=0.000000D+00 E= 2.393895D-01
MO Center= -9.3D-01, 5.7D-01, -2.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 20.180857 4 C px 72 19.555477 3 C s
43 18.610415 2 C s 130 -16.984657 5 C s
73 16.119678 3 C px 132 -12.865422 5 C py
101 -11.193185 4 C s 343 -6.525953 14 H s
45 5.764680 2 C py 217 -5.694713 8 N s
Vector 82 Occ=0.000000D+00 E= 2.477567D-01
MO Center= -3.8D-01, -3.5D-01, -4.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 10.328783 6 C px 44 8.667634 2 C px
218 -8.657693 8 N px 72 -7.786861 3 C s
103 7.505099 4 C py 246 7.353060 9 O s
189 -7.097465 7 C px 74 -6.711307 3 C py
190 6.710026 7 C py 161 -5.810671 6 C py
Vector 83 Occ=0.000000D+00 E= 2.482629D-01
MO Center= -6.8D-01, 1.1D-01, 2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 38.346585 3 C s 43 37.112023 2 C s
102 29.593041 4 C px 130 -28.546934 5 C s
101 -28.235206 4 C s 73 27.541733 3 C px
132 -19.392605 5 C py 103 -14.917669 4 C py
74 13.295938 3 C py 190 -11.685930 7 C py
Vector 84 Occ=0.000000D+00 E= 2.544184D-01
MO Center= -2.6D-01, 8.5D-01, -2.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.475889 2 C s 102 25.670995 4 C px
73 25.441381 3 C px 101 -24.531999 4 C s
72 23.486138 3 C s 130 -22.610116 5 C s
45 10.089480 2 C py 132 -9.922697 5 C py
103 -7.162053 4 C py 74 6.660326 3 C py
Vector 85 Occ=0.000000D+00 E= 2.606128D-01
MO Center= -7.4D-02, 4.5D-01, -1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 55.405833 3 C s 130 -36.306650 5 C s
101 30.500637 4 C s 132 -29.716430 5 C py
102 21.271030 4 C px 159 -21.188838 6 C s
45 -14.712240 2 C py 188 -14.188428 7 C s
43 -13.353371 2 C s 160 -10.434144 6 C px
Vector 86 Occ=0.000000D+00 E= 2.707317D-01
MO Center= 9.7D-01, 4.5D-01, -3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 6.225514 5 C pz 162 -4.987143 6 C pz
46 -3.941803 2 C pz 191 3.510424 7 C pz
44 3.442805 2 C px 104 -3.440755 4 C pz
217 3.035438 8 N s 72 2.930391 3 C s
132 -2.569214 5 C py 75 2.510550 3 C pz
Vector 87 Occ=0.000000D+00 E= 2.739719D-01
MO Center= 1.0D+00, -7.6D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.932281 2 C s 101 -26.047026 4 C s
102 19.027438 4 C px 73 18.109256 3 C px
72 16.871787 3 C s 130 -16.946285 5 C s
217 10.951697 8 N s 74 9.517491 3 C py
103 -8.550100 4 C py 45 8.474148 2 C py
Vector 88 Occ=0.000000D+00 E= 2.862105D-01
MO Center= 2.2D-01, -6.0D-01, 3.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -13.239339 4 C s 43 12.571860 2 C s
74 10.995207 3 C py 217 -6.846228 8 N s
219 -6.798855 8 N py 102 6.469593 4 C px
162 -5.799805 6 C pz 246 5.706585 9 O s
333 -5.136586 13 H s 220 5.024252 8 N pz
Vector 89 Occ=0.000000D+00 E= 2.912627D-01
MO Center= 1.8D-01, 6.5D-01, -4.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 12.670098 4 C py 343 -8.699779 14 H s
102 6.794068 4 C px 161 6.050767 6 C py
44 5.209865 2 C px 162 5.024565 6 C pz
188 4.821824 7 C s 43 4.584298 2 C s
97 4.499864 4 C s 131 -4.243551 5 C px
Vector 90 Occ=0.000000D+00 E= 2.967262D-01
MO Center= -1.8D-01, -7.1D-02, -1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -10.709009 3 C s 45 10.491135 2 C py
190 -10.247645 7 C py 103 9.786898 4 C py
43 8.110228 2 C s 101 -7.847152 4 C s
74 -7.717749 3 C py 161 6.366937 6 C py
130 6.140617 5 C s 333 5.833144 13 H s
Vector 91 Occ=0.000000D+00 E= 2.978559D-01
MO Center= -4.3D-01, 4.2D-01, 2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.908406 4 C s 43 -24.972845 2 C s
72 24.361049 3 C s 45 -16.454916 2 C py
130 -16.487601 5 C s 132 -13.280651 5 C py
159 -12.102434 6 C s 188 -11.385560 7 C s
189 7.233264 7 C px 44 -6.502538 2 C px
Vector 92 Occ=0.000000D+00 E= 3.076609D-01
MO Center= 4.2D-01, -6.4D-01, -3.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.412284 2 C s 101 -17.953034 4 C s
73 16.191443 3 C px 102 15.560254 4 C px
72 15.428304 3 C s 130 -11.467967 5 C s
132 -9.684444 5 C py 190 -9.574546 7 C py
45 9.098744 2 C py 103 -7.461724 4 C py
Vector 93 Occ=0.000000D+00 E= 3.149183D-01
MO Center= 1.5D-01, -2.0D-01, -1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.963088 3 C s 101 23.477035 4 C s
130 -23.363967 5 C s 132 -17.125202 5 C py
159 -16.074428 6 C s 160 -14.534899 6 C px
43 -12.298394 2 C s 74 -12.082985 3 C py
189 11.817986 7 C px 44 -10.162397 2 C px
Vector 94 Occ=0.000000D+00 E= 3.207571D-01
MO Center= -4.0D-02, -3.7D-01, 1.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.210669 2 C s 101 -17.108454 4 C s
73 10.646260 3 C px 45 9.929679 2 C py
102 6.635724 4 C px 14 -5.311436 1 O s
130 -5.073143 5 C s 103 4.835571 4 C py
353 4.413130 15 H s 131 4.215766 5 C px
Vector 95 Occ=0.000000D+00 E= 3.271417D-01
MO Center= 1.3D+00, -4.8D-01, -9.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.423529 3 C s 132 -19.760089 5 C py
130 -17.949299 5 C s 102 13.252461 4 C px
159 -11.150627 6 C s 161 10.217950 6 C py
73 9.317350 3 C px 190 -7.008558 7 C py
304 -6.787951 11 O s 131 6.719422 5 C px
Vector 96 Occ=0.000000D+00 E= 3.299554D-01
MO Center= -1.1D+00, -4.0D-01, 8.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.965502 1 O s 43 -5.850694 2 C s
219 -4.970496 8 N py 101 4.052939 4 C s
155 4.031283 6 C s 304 3.927012 11 O s
73 -3.881192 3 C px 44 3.194620 2 C px
218 2.790151 8 N px 189 2.485696 7 C px
Vector 97 Occ=0.000000D+00 E= 3.478952D-01
MO Center= 3.9D-01, -2.4D-01, -5.3D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.020938 2 C s 101 -21.513373 4 C s
102 17.706323 4 C px 73 12.752205 3 C px
72 10.946709 3 C s 189 -10.893101 7 C px
131 -10.681091 5 C px 160 10.021356 6 C px
130 -9.897145 5 C s 132 -8.525862 5 C py
Vector 98 Occ=0.000000D+00 E= 3.498849D-01
MO Center= -2.7D-01, -8.5D-01, 3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 37.641387 3 C s 101 34.274851 4 C s
130 -23.686063 5 C s 43 -23.010200 2 C s
132 -16.817348 5 C py 159 -16.209999 6 C s
45 -15.282942 2 C py 188 -11.532479 7 C s
103 -9.271983 4 C py 160 -7.247836 6 C px
Vector 99 Occ=0.000000D+00 E= 3.546896D-01
MO Center= -2.2D-01, -5.0D-01, 4.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 40.124352 3 C s 130 -27.257093 5 C s
132 -21.854903 5 C py 101 20.000331 4 C s
102 16.037728 4 C px 159 -15.022411 6 C s
189 13.125872 7 C px 160 -11.626429 6 C px
188 -9.323946 7 C s 44 -8.830088 2 C px
Vector 100 Occ=0.000000D+00 E= 3.626221D-01
MO Center= 1.2D+00, -8.5D-01, -3.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.065523 2 C s 72 11.339451 3 C s
102 10.921963 4 C px 73 10.032756 3 C px
101 -10.074050 4 C s 130 -8.748650 5 C s
217 -8.475908 8 N s 45 5.717545 2 C py
132 -5.487890 5 C py 218 -5.507243 8 N px
Vector 101 Occ=0.000000D+00 E= 3.852283D-01
MO Center= 7.7D-01, 1.0D-01, -4.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.658411 2 C s 72 22.153931 3 C s
101 -19.609753 4 C s 130 -19.227626 5 C s
102 18.651470 4 C px 73 18.070112 3 C px
217 -14.284775 8 N s 304 10.273007 11 O s
132 -9.974494 5 C py 275 9.588854 10 O s
Vector 102 Occ=0.000000D+00 E= 3.871288D-01
MO Center= -7.5D-01, -1.9D-01, 9.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.664985 3 C s 217 22.309068 8 N s
130 -21.668651 5 C s 73 16.583887 3 C px
160 -16.387030 6 C px 44 -15.309649 2 C px
102 14.491829 4 C px 132 -14.543594 5 C py
43 13.908091 2 C s 189 13.874898 7 C px
Vector 103 Occ=0.000000D+00 E= 4.104173D-01
MO Center= -2.0D-01, 1.2D+00, 9.8D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.315781 3 C s 101 17.818536 4 C s
217 15.449465 8 N s 43 -12.767560 2 C s
130 -11.195715 5 C s 132 -10.226053 5 C py
159 -7.943991 6 C s 275 -7.971592 10 O s
45 -7.563607 2 C py 188 -6.613000 7 C s
Vector 104 Occ=0.000000D+00 E= 4.293561D-01
MO Center= -1.0D-02, 3.2D-01, -4.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 27.966505 8 N s 161 13.199110 6 C py
160 -10.988409 6 C px 246 -11.004115 9 O s
159 -7.337287 6 C s 130 -6.989009 5 C s
275 -6.960150 10 O s 184 -6.586527 7 C s
132 -6.362443 5 C py 72 6.024566 3 C s
Vector 105 Occ=0.000000D+00 E= 4.332559D-01
MO Center= -8.6D-01, 1.0D+00, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.246601 3 C s 43 -8.954049 2 C s
101 8.942721 4 C s 45 -7.909056 2 C py
130 -7.866891 5 C s 44 7.441775 2 C px
103 -7.237624 4 C py 73 -7.164566 3 C px
68 -7.124220 3 C s 14 6.662286 1 O s
Vector 106 Occ=0.000000D+00 E= 4.396698D-01
MO Center= -3.4D-01, 1.0D+00, 1.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 9.854691 8 N s 246 -6.800938 9 O s
160 -6.562614 6 C px 161 5.832511 6 C py
101 4.929436 4 C s 190 -4.938357 7 C py
218 4.896753 8 N px 44 -3.997928 2 C px
72 3.880671 3 C s 189 3.806498 7 C px
Vector 107 Occ=0.000000D+00 E= 4.459257D-01
MO Center= -3.6D-01, 8.7D-01, 1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.583081 4 C s 304 8.425779 11 O s
184 7.363469 7 C s 246 7.336316 9 O s
74 -7.200421 3 C py 97 -6.767347 4 C s
72 6.658504 3 C s 43 -6.580016 2 C s
130 -6.442768 5 C s 188 -6.135829 7 C s
Vector 108 Occ=0.000000D+00 E= 4.644450D-01
MO Center= 4.2D-01, 4.5D-01, -5.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.925895 4 C s 43 -14.215624 2 C s
72 13.629255 3 C s 217 8.674156 8 N s
45 -8.188694 2 C py 132 -8.145308 5 C py
130 -6.971696 5 C s 159 -6.117348 6 C s
73 -5.911018 3 C px 161 4.888470 6 C py
Vector 109 Occ=0.000000D+00 E= 4.684346D-01
MO Center= 4.3D-01, -1.2D+00, -2.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -20.226929 10 O s 246 19.583037 9 O s
72 13.544761 3 C s 218 -13.051623 8 N px
220 10.950876 8 N pz 132 -8.462846 5 C py
219 -7.113945 8 N py 102 5.803258 4 C px
130 -5.819875 5 C s 184 -5.504759 7 C s
Vector 110 Occ=0.000000D+00 E= 4.702918D-01
MO Center= -2.3D-01, 1.0D+00, 8.5D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 11.027308 9 O s 275 -9.159213 10 O s
218 -8.006006 8 N px 220 6.016726 8 N pz
189 -4.454799 7 C px 162 -4.349981 6 C pz
160 4.015971 6 C px 44 3.475109 2 C px
219 -3.235230 8 N py 217 -2.775572 8 N s
Vector 111 Occ=0.000000D+00 E= 4.878744D-01
MO Center= -1.2D+00, 8.2D-01, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.086040 3 C s 130 -23.106772 5 C s
102 17.409826 4 C px 132 -16.864256 5 C py
73 11.077456 3 C px 159 -11.103059 6 C s
44 -6.956393 2 C px 14 -6.741759 1 O s
101 6.632926 4 C s 188 -6.649271 7 C s
Vector 112 Occ=0.000000D+00 E= 4.974457D-01
MO Center= -3.0D-01, 3.0D-01, -1.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.684552 3 C s 101 13.685984 4 C s
130 -10.515280 5 C s 43 -9.413037 2 C s
132 -9.216597 5 C py 155 -8.482572 6 C s
159 -6.912757 6 C s 188 -5.697182 7 C s
45 -5.422693 2 C py 189 4.830418 7 C px
Vector 113 Occ=0.000000D+00 E= 5.042538D-01
MO Center= -2.3D-01, 9.5D-01, 1.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.091904 3 C s 101 9.862828 4 C s
217 9.054028 8 N s 130 -8.615398 5 C s
132 -8.411506 5 C py 43 -7.404845 2 C s
159 -7.110938 6 C s 155 -6.957547 6 C s
161 5.755073 6 C py 188 -5.419716 7 C s
Vector 114 Occ=0.000000D+00 E= 5.125857D-01
MO Center= -2.4D-01, 9.9D-01, 1.2D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.386927 2 C s 101 -13.477329 4 C s
102 7.953815 4 C px 73 7.880064 3 C px
39 7.284840 2 C s 74 6.528316 3 C py
126 -6.277127 5 C s 72 6.216691 3 C s
45 6.136925 2 C py 130 -5.008438 5 C s
Vector 115 Occ=0.000000D+00 E= 5.170824D-01
MO Center= 5.6D-01, 9.0D-01, 8.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.863542 2 C s 101 -28.873054 4 C s
73 15.489404 3 C px 102 13.186348 4 C px
45 12.034708 2 C py 74 10.880748 3 C py
126 -7.624418 5 C s 155 6.829993 6 C s
130 -5.976724 5 C s 103 -5.860804 4 C py
Vector 116 Occ=0.000000D+00 E= 5.240165D-01
MO Center= -1.5D+00, 6.9D-01, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.159196 3 C s 130 -25.735265 5 C s
102 20.807648 4 C px 132 -17.096546 5 C py
73 16.397993 3 C px 43 14.586250 2 C s
159 -11.441406 6 C s 103 -9.213116 4 C py
101 -8.740507 4 C s 126 -7.342746 5 C s
Vector 117 Occ=0.000000D+00 E= 5.401548D-01
MO Center= -5.1D-01, 7.1D-01, 8.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.963508 3 C s 130 -24.089403 5 C s
102 16.526645 4 C px 73 14.918431 3 C px
132 -14.564276 5 C py 159 -11.891156 6 C s
43 11.103794 2 C s 126 8.529967 5 C s
103 -8.454357 4 C py 68 -7.314674 3 C s
Vector 118 Occ=0.000000D+00 E= 5.477681D-01
MO Center= -8.0D-01, 1.0D+00, 1.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 11.039053 4 C px 43 8.631759 2 C s
72 8.210501 3 C s 132 -7.601227 5 C py
130 -6.608990 5 C s 161 6.031747 6 C py
101 -5.659573 4 C s 39 -5.540603 2 C s
73 4.764464 3 C px 343 -4.207947 14 H s
Vector 119 Occ=0.000000D+00 E= 5.537833D-01
MO Center= -1.2D-01, 1.1D+00, -2.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 12.300731 4 C px 43 10.824012 2 C s
101 -8.054329 4 C s 217 7.725071 8 N s
132 -7.494668 5 C py 72 7.271959 3 C s
161 6.537006 6 C py 130 -6.291856 5 C s
39 -5.675881 2 C s 73 5.236388 3 C px
Vector 120 Occ=0.000000D+00 E= 5.679915D-01
MO Center= -4.3D-01, 1.2D+00, 2.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.255321 8 N s 101 -4.306869 4 C s
155 -4.229288 6 C s 43 4.075602 2 C s
97 3.639359 4 C s 161 3.615469 6 C py
246 -2.932476 9 O s 45 2.845325 2 C py
103 2.543309 4 C py 104 -2.403018 4 C pz
Vector 121 Occ=0.000000D+00 E= 5.802380D-01
MO Center= -3.1D-01, 4.5D-01, 1.9D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.252303 8 N s 68 7.703813 3 C s
39 -6.677490 2 C s 246 -5.442875 9 O s
161 4.993769 6 C py 74 3.573230 3 C py
101 -2.944725 4 C s 160 -2.692180 6 C px
185 -2.426440 7 C px 332 -2.225998 13 H s
Vector 122 Occ=0.000000D+00 E= 5.911497D-01
MO Center= -1.0D-01, 1.4D+00, 4.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.746083 4 C s 43 -12.552248 2 C s
74 -10.813181 3 C py 103 9.575535 4 C py
97 7.896029 4 C s 68 -7.788689 3 C s
132 -7.573111 5 C py 126 -6.713274 5 C s
73 -6.423234 3 C px 342 -6.149478 14 H s
Vector 123 Occ=0.000000D+00 E= 5.934848D-01
MO Center= -4.9D-01, 7.9D-01, -2.1D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.118549 2 C s 101 -13.647435 4 C s
73 11.908842 3 C px 45 8.316875 2 C py
190 -7.255229 7 C py 68 -6.533118 3 C s
184 6.004854 7 C s 102 5.188270 4 C px
130 -4.536229 5 C s 189 -4.232006 7 C px
Vector 124 Occ=0.000000D+00 E= 6.069369D-01
MO Center= -6.1D-01, 9.2D-01, 2.6D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -22.514597 4 C s 43 22.283112 2 C s
73 13.266674 3 C px 45 12.228978 2 C py
97 11.689611 4 C s 102 9.285637 4 C px
184 8.700245 7 C s 189 -7.271089 7 C px
68 -6.362186 3 C s 39 -5.416604 2 C s
Vector 125 Occ=0.000000D+00 E= 6.172225D-01
MO Center= -5.2D-01, 1.2D+00, 4.9D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.959353 3 C s 102 15.109029 4 C px
43 13.923001 2 C s 130 -12.961554 5 C s
97 12.604930 4 C s 101 -10.666015 4 C s
74 9.457543 3 C py 132 -8.251334 5 C py
73 6.969312 3 C px 190 5.781637 7 C py
Vector 126 Occ=0.000000D+00 E= 6.242866D-01
MO Center= -3.8D-01, 1.0D+00, 3.9D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.401912 5 C s 39 11.963320 2 C s
217 9.359942 8 N s 155 -8.338729 6 C s
43 6.539162 2 C s 68 -5.849347 3 C s
101 -5.761016 4 C s 304 -4.903324 11 O s
246 -4.673701 9 O s 102 4.552787 4 C px
Vector 127 Occ=0.000000D+00 E= 6.264752D-01
MO Center= -6.1D-01, 7.5D-01, 1.1D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.302206 5 C s 39 8.731480 2 C s
72 7.463611 3 C s 68 -6.665575 3 C s
155 -6.614698 6 C s 217 5.869795 8 N s
43 5.218775 2 C s 275 -4.954477 10 O s
130 -4.854273 5 C s 103 -4.618257 4 C py
Vector 128 Occ=0.000000D+00 E= 6.434350D-01
MO Center= -2.8D-01, 6.7D-01, 8.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.648401 2 C s 101 -9.357258 4 C s
39 8.355998 2 C s 45 8.295427 2 C py
103 7.507857 4 C py 190 -6.779503 7 C py
102 6.494696 4 C px 161 6.142804 6 C py
72 -5.749526 3 C s 131 -5.778053 5 C px
Vector 129 Occ=0.000000D+00 E= 6.445482D-01
MO Center= -7.6D-01, 2.5D-01, -9.3D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.708167 6 C s 184 4.726308 7 C s
68 -4.549556 3 C s 213 -3.951680 8 N s
217 -3.826345 8 N s 128 3.722703 5 C py
97 -3.639761 4 C s 39 -3.411233 2 C s
185 -3.295656 7 C px 41 3.159875 2 C py
Vector 130 Occ=0.000000D+00 E= 6.690587D-01
MO Center= -5.5D-01, 1.3D-01, 1.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.967100 8 N s 155 -7.819435 6 C s
72 7.235091 3 C s 39 5.825528 2 C s
130 -5.007259 5 C s 132 -4.860112 5 C py
102 4.538572 4 C px 161 4.170375 6 C py
275 -4.174870 10 O s 185 3.331727 7 C px
Vector 131 Occ=0.000000D+00 E= 6.866945D-01
MO Center= 1.3D+00, 1.8D-01, -7.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.678241 8 N s 217 -4.593208 8 N s
101 3.863849 4 C s 126 3.618593 5 C s
97 -3.384614 4 C s 161 -3.174429 6 C py
184 -2.534614 7 C s 72 2.229630 3 C s
43 -2.057133 2 C s 209 -1.854178 8 N s
Vector 132 Occ=0.000000D+00 E= 6.894890D-01
MO Center= 1.5D-01, 6.7D-01, 4.1D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.711274 5 C s 43 -12.540403 2 C s
97 -12.187647 4 C s 72 -12.066180 3 C s
68 11.659477 3 C s 101 10.585755 4 C s
102 -8.518648 4 C px 130 8.548778 5 C s
73 -7.966534 3 C px 39 -7.496800 2 C s
Vector 133 Occ=0.000000D+00 E= 7.063702D-01
MO Center= -3.1D-01, 5.4D-01, 3.7D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -10.818244 7 C s 39 9.901124 2 C s
155 9.526204 6 C s 72 -8.718798 3 C s
130 7.378567 5 C s 101 -6.972756 4 C s
132 5.242430 5 C py 43 5.066449 2 C s
213 -4.594647 8 N s 97 4.550142 4 C s
Vector 134 Occ=0.000000D+00 E= 7.161488D-01
MO Center= -2.9D-01, -5.0D-01, -1.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.235957 6 C s 184 -9.713890 7 C s
39 8.019791 2 C s 213 7.637284 8 N s
101 6.703895 4 C s 217 -5.029475 8 N s
43 -4.556238 2 C s 73 -3.851123 3 C px
185 -3.641395 7 C px 68 -3.486936 3 C s
Vector 135 Occ=0.000000D+00 E= 7.328894D-01
MO Center= -6.0D-01, 5.9D-01, -3.4D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.248830 4 C s 43 -2.601024 2 C s
39 1.737817 2 C s 73 -1.737716 3 C px
45 -1.455858 2 C py 187 1.380345 7 C pz
246 1.334452 9 O s 275 -1.338618 10 O s
184 -1.325767 7 C s 155 1.234054 6 C s
Vector 136 Occ=0.000000D+00 E= 7.438904D-01
MO Center= -1.1D+00, 8.6D-01, 3.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.406378 4 C s 184 -7.328564 7 C s
43 -6.434805 2 C s 155 5.960358 6 C s
39 5.392431 2 C s 73 -3.347084 3 C px
45 -3.323499 2 C py 185 -2.856758 7 C px
74 -2.720013 3 C py 102 -2.636919 4 C px
Vector 137 Occ=0.000000D+00 E= 7.636093D-01
MO Center= -9.2D-02, 2.0D-01, 5.2D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.247036 7 C s 39 6.643028 2 C s
213 -5.328817 8 N s 155 4.563354 6 C s
101 3.973931 4 C s 43 -3.792922 2 C s
156 -3.434503 6 C px 74 -2.969991 3 C py
128 -2.890418 5 C py 14 -2.811810 1 O s
Vector 138 Occ=0.000000D+00 E= 7.766482D-01
MO Center= -6.3D-01, 1.3D+00, 1.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.128952 2 C py 128 -8.855370 5 C py
69 8.180917 3 C px 184 7.077966 7 C s
98 6.868734 4 C px 68 -6.312704 3 C s
185 -6.242153 7 C px 70 6.071366 3 C py
99 -5.896847 4 C py 101 5.486942 4 C s
Vector 139 Occ=0.000000D+00 E= 7.895492D-01
MO Center= 5.1D-02, 6.1D-01, -3.8D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.624280 7 C s 41 7.389692 2 C py
72 -7.286140 3 C s 157 -5.519408 6 C py
155 -5.292796 6 C s 132 5.122644 5 C py
126 4.788375 5 C s 102 -4.695274 4 C px
130 4.591309 5 C s 69 4.212671 3 C px
Vector 140 Occ=0.000000D+00 E= 8.029294D-01
MO Center= 2.8D-01, 3.5D-01, 2.4D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.640145 3 C s 130 -9.707912 5 C s
68 -7.090365 3 C s 102 7.090939 4 C px
132 -6.874301 5 C py 155 5.431872 6 C s
101 5.147414 4 C s 159 -4.975156 6 C s
14 4.074925 1 O s 103 -4.093188 4 C py
Vector 141 Occ=0.000000D+00 E= 8.109780D-01
MO Center= -5.1D-02, -5.0D-01, -1.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.443440 8 N s 72 -6.454836 3 C s
126 -6.083356 5 C s 41 -4.669955 2 C py
155 -4.609167 6 C s 184 -4.552628 7 C s
130 4.443900 5 C s 157 4.257850 6 C py
102 -4.196513 4 C px 68 4.104927 3 C s
Vector 142 Occ=0.000000D+00 E= 8.251755D-01
MO Center= 3.3D-01, -3.9D-01, 1.9D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.540518 5 C s 72 -6.559246 3 C s
157 -6.578715 6 C py 102 -6.211024 4 C px
217 6.146577 8 N s 132 5.898036 5 C py
213 -5.890883 8 N s 41 4.663470 2 C py
39 -4.616530 2 C s 189 4.463270 7 C px
Vector 143 Occ=0.000000D+00 E= 8.533622D-01
MO Center= 9.3D-02, 1.9D-01, -1.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.648829 7 C s 156 11.429894 6 C px
128 8.886096 5 C py 97 -7.872252 4 C s
213 -6.606289 8 N s 185 6.083785 7 C px
72 -5.809677 3 C s 40 -4.848300 2 C px
98 -4.298430 4 C px 101 -4.313372 4 C s
Vector 144 Occ=0.000000D+00 E= 8.697940D-01
MO Center= 8.6D-02, 3.0D-01, -3.3D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.689767 3 C s 130 -11.560564 5 C s
132 -9.251046 5 C py 159 -6.622916 6 C s
101 6.523225 4 C s 102 6.351710 4 C px
217 4.922900 8 N s 157 -4.829324 6 C py
126 4.803092 5 C s 127 -4.820006 5 C px
Vector 145 Occ=0.000000D+00 E= 8.766888D-01
MO Center= -2.5D-01, -3.5D-01, 5.4D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.546704 8 N s 189 -6.274060 7 C px
275 -5.921711 10 O s 73 -5.855843 3 C px
184 -5.320867 7 C s 43 -5.113355 2 C s
44 4.890398 2 C px 72 -4.587863 3 C s
130 4.574832 5 C s 160 4.582751 6 C px
Vector 146 Occ=0.000000D+00 E= 9.039466D-01
MO Center= -1.1D-01, 3.1D-01, 1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.727177 7 C s 156 7.737867 6 C px
97 -7.611276 4 C s 304 7.288913 11 O s
43 6.606141 2 C s 130 -6.584522 5 C s
72 6.386285 3 C s 102 6.158370 4 C px
127 -6.138059 5 C px 73 5.868649 3 C px
Vector 147 Occ=0.000000D+00 E= 9.134327D-01
MO Center= -2.1D-01, 5.7D-01, 3.4D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.437678 4 C s 72 14.976165 3 C s
43 -12.090189 2 C s 130 -10.379852 5 C s
40 8.101714 2 C px 14 7.587639 1 O s
159 -7.493921 6 C s 132 -7.402558 5 C py
45 -7.171600 2 C py 188 -6.022482 7 C s
Vector 148 Occ=0.000000D+00 E= 9.316577D-01
MO Center= 1.3D-01, 4.0D-02, 1.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.466157 3 C s 155 -7.587273 6 C s
130 -6.916934 5 C s 132 -6.064439 5 C py
128 -5.259076 5 C py 102 5.186167 4 C px
68 -4.418667 3 C s 97 4.164908 4 C s
304 3.974249 11 O s 184 3.517227 7 C s
Vector 149 Occ=0.000000D+00 E= 9.400885D-01
MO Center= -7.9D-01, 7.6D-01, 8.9D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.612294 2 C s 101 -9.205108 4 C s
73 5.604088 3 C px 45 5.493532 2 C py
184 4.922454 7 C s 213 4.939003 8 N s
14 -4.213283 1 O s 40 -3.691903 2 C px
102 3.582028 4 C px 157 3.051604 6 C py
Vector 150 Occ=0.000000D+00 E= 9.690303D-01
MO Center= -1.4D-01, 6.3D-01, 1.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 5.996152 6 C py 213 5.763214 8 N s
68 5.159442 3 C s 101 -5.018248 4 C s
43 4.831870 2 C s 97 -3.845156 4 C s
70 -3.321921 3 C py 304 -3.331814 11 O s
14 -2.932273 1 O s 128 2.854541 5 C py
Vector 151 Occ=0.000000D+00 E= 9.963518D-01
MO Center= -1.6D-01, 7.8D-02, -5.3D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.343619 3 C s 126 6.832803 5 C s
130 -6.794918 5 C s 97 -6.238465 4 C s
68 5.769864 3 C s 157 -5.657614 6 C py
101 5.566767 4 C s 132 -4.658756 5 C py
155 -4.483660 6 C s 39 -4.162563 2 C s
Vector 152 Occ=0.000000D+00 E= 1.017967D+00
MO Center= 9.7D-01, 1.9D-01, -3.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.969091 6 C s 101 6.480534 4 C s
157 6.505775 6 C py 128 6.195959 5 C py
304 -6.008550 11 O s 131 5.495281 5 C px
43 -5.070160 2 C s 126 -4.541344 5 C s
214 -3.761015 8 N px 72 3.692182 3 C s
Vector 153 Occ=0.000000D+00 E= 1.022262D+00
MO Center= -9.7D-01, 3.8D-01, 1.9D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.996428 2 C s 68 -7.068328 3 C s
97 5.720365 4 C s 155 5.212591 6 C s
70 4.526547 3 C py 14 -3.928673 1 O s
72 -3.678385 3 C s 157 -3.654216 6 C py
44 -3.530900 2 C px 132 3.318667 5 C py
Vector 154 Occ=0.000000D+00 E= 1.022623D+00
MO Center= 2.4D-01, -7.8D-01, -1.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.702853 3 C s 155 -10.738335 6 C s
130 -8.138525 5 C s 126 6.935412 5 C s
97 -6.506283 4 C s 68 6.445512 3 C s
102 5.283604 4 C px 132 -5.278284 5 C py
304 5.022015 11 O s 39 -4.470959 2 C s
Vector 155 Occ=0.000000D+00 E= 1.025562D+00
MO Center= -9.6D-01, 2.5D-03, -2.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.440809 3 C s 97 -11.750879 4 C s
68 10.355537 3 C s 130 -9.666296 5 C s
132 -6.944035 5 C py 102 6.146360 4 C px
14 -5.573426 1 O s 44 -5.343483 2 C px
184 4.300620 7 C s 128 4.147333 5 C py
Vector 156 Occ=0.000000D+00 E= 1.040543D+00
MO Center= 4.2D-01, -1.5D-02, -1.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.048375 3 C s 101 15.565138 4 C s
130 -13.637708 5 C s 184 -11.067169 7 C s
132 -10.732461 5 C py 126 10.543892 5 C s
43 -9.414902 2 C s 159 -9.446277 6 C s
45 -7.547263 2 C py 39 7.393332 2 C s
Vector 157 Occ=0.000000D+00 E= 1.048558D+00
MO Center= 3.4D-01, 5.2D-03, 2.0D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 23.645878 5 C s 97 -22.289710 4 C s
68 20.739553 3 C s 39 -16.507925 2 C s
155 -15.237698 6 C s 184 11.033194 7 C s
99 9.097670 4 C py 127 -8.748711 5 C px
43 -8.079340 2 C s 70 -7.851906 3 C py
Vector 158 Occ=0.000000D+00 E= 1.052692D+00
MO Center= 3.3D-01, -1.3D-02, -2.2D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.154106 3 C s 130 -9.241060 5 C s
132 -7.977468 5 C py 102 6.868506 4 C px
213 5.571499 8 N s 217 5.197555 8 N s
159 -5.003363 6 C s 73 4.302876 3 C px
246 -4.106685 9 O s 39 -3.938559 2 C s
Vector 159 Occ=0.000000D+00 E= 1.057564D+00
MO Center= 7.3D-01, -7.0D-01, -2.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.724920 2 C s 155 14.471581 6 C s
68 -12.530670 3 C s 72 11.511648 3 C s
184 -10.833736 7 C s 126 -10.442393 5 C s
97 9.641305 4 C s 130 -8.014782 5 C s
159 -6.562765 6 C s 132 -6.151918 5 C py
Vector 160 Occ=0.000000D+00 E= 1.068498D+00
MO Center= -1.4D+00, 1.2D-01, 3.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.304721 6 C s 72 6.961113 3 C s
126 -6.129871 5 C s 130 -4.335027 5 C s
132 -4.124970 5 C py 101 3.196136 4 C s
157 2.990735 6 C py 159 -2.885515 6 C s
128 2.601940 5 C py 156 2.574660 6 C px
Vector 161 Occ=0.000000D+00 E= 1.072291D+00
MO Center= -2.9D-01, 1.2D-01, 1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.316673 2 C s 97 13.842265 4 C s
126 -13.134106 5 C s 184 -11.866786 7 C s
68 -11.606007 3 C s 155 5.835342 6 C s
99 -5.715921 4 C py 186 -5.718633 7 C py
101 5.460423 4 C s 69 -4.508876 3 C px
Vector 162 Occ=0.000000D+00 E= 1.081060D+00
MO Center= 1.6D-02, -3.6D-01, 4.3D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -18.789780 6 C s 126 18.493030 5 C s
184 14.985989 7 C s 39 -11.113169 2 C s
157 -9.480279 6 C py 68 8.789905 3 C s
186 6.637395 7 C py 72 4.835179 3 C s
127 -4.796243 5 C px 128 -4.541958 5 C py
Vector 163 Occ=0.000000D+00 E= 1.092634D+00
MO Center= -7.0D-01, 2.6D-01, -2.9D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.626850 3 C s 39 -8.468377 2 C s
97 -8.296721 4 C s 126 6.782711 5 C s
130 -6.650488 5 C s 101 5.940826 4 C s
132 -4.530008 5 C py 185 -4.190162 7 C px
157 -4.038610 6 C py 186 3.830544 7 C py
Vector 164 Occ=0.000000D+00 E= 1.096346D+00
MO Center= 9.0D-01, -7.1D-01, -8.1D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.503368 10 O s 72 -7.538899 3 C s
217 -5.866921 8 N s 132 5.006600 5 C py
130 4.619422 5 C s 246 -4.117006 9 O s
219 3.928319 8 N py 39 3.891991 2 C s
220 -3.736169 8 N pz 161 -3.486149 6 C py
Vector 165 Occ=0.000000D+00 E= 1.109070D+00
MO Center= -4.7D-01, 3.3D-01, 2.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 19.415136 7 C s 72 11.313330 3 C s
217 -10.268097 8 N s 126 9.939693 5 C s
155 -9.284571 6 C s 101 9.141830 4 C s
186 8.872173 7 C py 39 -8.705504 2 C s
97 -8.670148 4 C s 157 -8.536142 6 C py
Vector 166 Occ=0.000000D+00 E= 1.115421D+00
MO Center= 4.8D-02, 4.0D-01, 7.2D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.100572 5 C s 101 -8.647036 4 C s
43 8.304503 2 C s 73 4.824188 3 C px
39 -4.381690 2 C s 45 4.185742 2 C py
155 -4.098900 6 C s 157 -3.739009 6 C py
128 -3.472550 5 C py 68 3.448321 3 C s
Vector 167 Occ=0.000000D+00 E= 1.127596D+00
MO Center= -9.5D-02, -3.3D-02, -5.7D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 19.964421 7 C s 68 13.690141 3 C s
155 -11.737273 6 C s 39 -10.954214 2 C s
97 -8.208935 4 C s 156 7.526263 6 C px
127 -6.596271 5 C px 217 -6.077538 8 N s
126 5.962919 5 C s 43 5.723259 2 C s
Vector 168 Occ=0.000000D+00 E= 1.132626D+00
MO Center= 3.6D-01, 4.5D-01, -1.4D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -12.827124 4 C s 43 12.098900 2 C s
97 -11.447416 4 C s 68 10.256561 3 C s
217 -8.292761 8 N s 73 6.931193 3 C px
45 5.753042 2 C py 99 5.629796 4 C py
128 5.288857 5 C py 102 5.016976 4 C px
Vector 169 Occ=0.000000D+00 E= 1.150393D+00
MO Center= -2.8D-01, 2.2D-02, -1.1D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.387133 4 C s 184 -10.809566 7 C s
155 7.182336 6 C s 39 -6.161459 2 C s
101 -5.951496 4 C s 43 5.745086 2 C s
185 -5.592540 7 C px 69 -5.001135 3 C px
68 -4.401616 3 C s 10 4.096971 1 O s
Vector 170 Occ=0.000000D+00 E= 1.156126D+00
MO Center= 2.4D-01, -2.3D-01, 9.1D-03, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 14.324142 7 C s 126 13.372281 5 C s
39 -12.349842 2 C s 97 -12.084938 4 C s
217 11.592647 8 N s 155 -11.310301 6 C s
72 9.975470 3 C s 246 -9.573388 9 O s
40 -8.017469 2 C px 130 -8.003391 5 C s
Vector 171 Occ=0.000000D+00 E= 1.163726D+00
MO Center= -5.2D-01, 2.3D-01, 2.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 14.045256 3 C s 184 12.425254 7 C s
97 -11.307905 4 C s 155 -7.812563 6 C s
101 7.027846 4 C s 40 -6.873967 2 C px
43 -5.662656 2 C s 70 -5.380555 3 C py
156 4.501057 6 C px 186 4.243870 7 C py
Vector 172 Occ=0.000000D+00 E= 1.181853D+00
MO Center= -6.3D-01, 5.6D-01, 4.4D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 10.756653 2 C px 10 8.802872 1 O s
68 -8.559284 3 C s 72 -8.298289 3 C s
126 -7.767123 5 C s 101 -7.414197 4 C s
97 6.371234 4 C s 70 6.205353 3 C py
300 5.525648 11 O s 130 5.316460 5 C s
Vector 173 Occ=0.000000D+00 E= 1.190246D+00
MO Center= -2.0D-01, 1.3D+00, -1.4D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 20.160604 3 C s 155 -12.489904 6 C s
97 -10.154984 4 C s 184 9.051741 7 C s
39 -6.933066 2 C s 98 6.797714 4 C px
157 -5.611516 6 C py 69 5.128752 3 C px
70 -5.146861 3 C py 40 -4.932191 2 C px
Vector 174 Occ=0.000000D+00 E= 1.206763D+00
MO Center= 4.3D-01, -4.7D-01, -1.7D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.706360 10 O s 126 -8.769495 5 C s
217 -8.054484 8 N s 97 7.736400 4 C s
68 -7.115253 3 C s 39 6.652417 2 C s
127 5.325854 5 C px 155 5.094604 6 C s
99 -4.749858 4 C py 219 4.664889 8 N py
Vector 175 Occ=0.000000D+00 E= 1.209604D+00
MO Center= -2.2D-01, -2.2D-01, 8.2D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.798115 5 C s 275 11.618672 10 O s
72 -10.902669 3 C s 130 7.117134 5 C s
217 -6.912055 8 N s 68 6.589354 3 C s
132 6.518887 5 C py 246 -6.502080 9 O s
156 -5.620819 6 C px 159 5.436299 6 C s
Vector 176 Occ=0.000000D+00 E= 1.221994D+00
MO Center= 6.2D-01, 1.3D-01, -1.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.743737 2 C s 217 -9.928363 8 N s
101 7.946697 4 C s 43 -6.367893 2 C s
184 -5.744789 7 C s 213 5.413104 8 N s
275 4.705440 10 O s 242 -4.630104 9 O s
271 -4.473700 10 O s 73 -4.320160 3 C px
Vector 177 Occ=0.000000D+00 E= 1.233748D+00
MO Center= 6.3D-01, -7.7D-01, -2.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 16.986820 9 O s 217 -15.029088 8 N s
126 14.687894 5 C s 39 -11.278575 2 C s
218 -9.166136 8 N px 184 8.342886 7 C s
242 -7.143452 9 O s 155 -6.779535 6 C s
160 6.648616 6 C px 157 -6.595427 6 C py
Vector 178 Occ=0.000000D+00 E= 1.238653D+00
MO Center= -1.5D-01, -8.8D-02, 1.4D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 15.146054 7 C s 39 -11.197288 2 C s
155 -8.845933 6 C s 40 -8.294984 2 C px
68 7.158717 3 C s 10 -6.248188 1 O s
126 5.370941 5 C s 102 -5.149145 4 C px
43 -5.114047 2 C s 72 -5.039060 3 C s
Vector 179 Occ=0.000000D+00 E= 1.263035D+00
MO Center= 3.5D-01, -6.7D-01, -1.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 12.201974 10 O s 72 -10.471275 3 C s
271 -8.673915 10 O s 39 8.324402 2 C s
246 -7.928851 9 O s 132 7.649566 5 C py
242 7.389161 9 O s 126 -7.051617 5 C s
130 6.142709 5 C s 217 -6.173177 8 N s
Vector 180 Occ=0.000000D+00 E= 1.271396D+00
MO Center= -3.0D-01, 9.7D-01, 7.7D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 19.785462 3 C s 155 -17.786933 6 C s
43 -14.477025 2 C s 97 -13.220434 4 C s
98 13.138373 4 C px 101 12.614206 4 C s
69 11.599292 3 C px 184 10.889357 7 C s
72 -10.746099 3 C s 39 -10.035176 2 C s
Vector 181 Occ=0.000000D+00 E= 1.278181D+00
MO Center= 4.9D-01, -4.1D-01, 4.7D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 21.902840 2 C s 97 16.364994 4 C s
68 -15.251875 3 C s 184 -14.408489 7 C s
127 11.484555 5 C px 126 -9.909357 5 C s
155 9.368314 6 C s 99 -8.782730 4 C py
275 -8.566581 10 O s 186 -8.318067 7 C py
Vector 182 Occ=0.000000D+00 E= 1.291164D+00
MO Center= -2.6D-01, 9.8D-02, 2.5D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.494088 4 C s 155 -7.809665 6 C s
69 -7.729023 3 C px 41 -5.849739 2 C py
217 5.845112 8 N s 101 -5.215154 4 C s
43 5.156397 2 C s 102 4.646396 4 C px
213 -4.621212 8 N s 74 4.492481 3 C py
Vector 183 Occ=0.000000D+00 E= 1.299955D+00
MO Center= -6.9D-01, 2.8D-01, 7.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.983904 6 C s 184 9.544479 7 C s
72 -9.286870 3 C s 68 -9.011547 3 C s
217 -9.019918 8 N s 41 7.905837 2 C py
126 -7.553181 5 C s 97 6.640983 4 C s
127 6.088697 5 C px 130 6.052528 5 C s
Vector 184 Occ=0.000000D+00 E= 1.318353D+00
MO Center= -5.4D-01, 3.1D-01, 9.4D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.606716 3 C s 39 -13.068377 2 C s
97 -12.099562 4 C s 126 9.671932 5 C s
70 -5.265966 3 C py 99 5.184324 4 C py
40 -5.113223 2 C px 127 -4.968848 5 C px
10 -4.513845 1 O s 98 4.260340 4 C px
Vector 185 Occ=0.000000D+00 E= 1.330118D+00
MO Center= -6.4D-02, 3.8D-01, 6.3D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.854406 6 C s 184 -12.892072 7 C s
68 11.136545 3 C s 97 -11.101850 4 C s
156 -6.385983 6 C px 185 -4.814071 7 C px
217 -4.674894 8 N s 126 4.215749 5 C s
98 4.134843 4 C px 151 -3.755424 6 C s
Vector 186 Occ=0.000000D+00 E= 1.347758D+00
MO Center= -5.3D-01, 8.9D-01, 8.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.259765 6 C s 184 -5.953725 7 C s
126 -5.615444 5 C s 39 5.120434 2 C s
186 -4.438870 7 C py 97 -3.642445 4 C s
40 3.588807 2 C px 10 3.405858 1 O s
72 -3.422236 3 C s 157 3.246200 6 C py
Vector 187 Occ=0.000000D+00 E= 1.354502D+00
MO Center= 1.6D-01, 1.2D+00, -3.8D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 22.116040 7 C s 155 -14.598916 6 C s
127 -9.626440 5 C px 97 -9.235196 4 C s
39 -8.815710 2 C s 156 8.843883 6 C px
157 -7.547593 6 C py 40 -6.537041 2 C px
300 6.498071 11 O s 185 6.387425 7 C px
Vector 188 Occ=0.000000D+00 E= 1.367841D+00
MO Center= -4.4D-01, 1.4D+00, 7.8D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.842203 5 C s 68 -9.409626 3 C s
155 -8.112471 6 C s 98 -6.588099 4 C px
69 -6.241532 3 C px 41 -5.632283 2 C py
99 5.331850 4 C py 74 -4.818642 3 C py
128 4.308772 5 C py 70 -3.732864 3 C py
Vector 189 Occ=0.000000D+00 E= 1.380220D+00
MO Center= -9.6D-01, 8.9D-01, 1.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 14.124125 6 C px 128 12.567243 5 C py
185 9.415990 7 C px 39 -8.951169 2 C s
184 8.407183 7 C s 126 -6.725825 5 C s
98 -6.193990 4 C px 41 -6.113036 2 C py
70 -5.978378 3 C py 157 5.744831 6 C py
Vector 190 Occ=0.000000D+00 E= 1.400350D+00
MO Center= -6.2D-02, 3.5D-01, 1.7D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 24.272921 5 C s 97 -13.230277 4 C s
39 13.029479 2 C s 155 -12.147256 6 C s
127 -10.060901 5 C px 300 7.343369 11 O s
101 7.234389 4 C s 72 6.827219 3 C s
157 -6.071284 6 C py 184 -5.819558 7 C s
Vector 191 Occ=0.000000D+00 E= 1.403873D+00
MO Center= 3.7D-01, 7.6D-01, -1.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.511856 4 C s 127 8.890200 5 C px
72 -8.503991 3 C s 155 7.761599 6 C s
126 -7.579056 5 C s 300 -7.071990 11 O s
130 6.716879 5 C s 43 -5.221776 2 C s
102 -5.179748 4 C px 157 5.194719 6 C py
Vector 192 Occ=0.000000D+00 E= 1.410896D+00
MO Center= -2.0D-01, 5.8D-01, 1.8D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.739769 2 C s 72 -9.055335 3 C s
184 -8.944820 7 C s 43 -8.815196 2 C s
130 8.674314 5 C s 102 -8.481820 4 C px
73 -7.260561 3 C px 155 7.220640 6 C s
101 6.944366 4 C s 132 5.748879 5 C py
Vector 193 Occ=0.000000D+00 E= 1.421423D+00
MO Center= -1.2D+00, 4.7D-01, 1.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.260729 3 C s 41 -12.131318 2 C py
185 10.514157 7 C px 157 8.471327 6 C py
128 8.115528 5 C py 156 7.483124 6 C px
97 -7.346784 4 C s 70 -7.177936 3 C py
10 -6.370160 1 O s 40 -5.518811 2 C px
Vector 194 Occ=0.000000D+00 E= 1.446494D+00
MO Center= -2.4D-01, 6.6D-01, 7.9D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 24.126926 2 C s 184 -21.762681 7 C s
155 21.349189 6 C s 97 20.963023 4 C s
68 -20.329076 3 C s 126 -19.939424 5 C s
72 11.473845 3 C s 43 10.181944 2 C s
102 8.825297 4 C px 130 -8.377919 5 C s
Vector 195 Occ=0.000000D+00 E= 1.460549D+00
MO Center= 1.4D-01, -3.3D-01, 2.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 21.454240 6 C s 39 17.100199 2 C s
184 -15.401230 7 C s 126 -12.806803 5 C s
68 -12.675264 3 C s 97 12.391039 4 C s
186 -6.304952 7 C py 40 5.967402 2 C px
127 5.726208 5 C px 98 -4.800837 4 C px
Vector 196 Occ=0.000000D+00 E= 1.467534D+00
MO Center= -2.9D-01, 4.8D-01, 6.4D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 28.819459 7 C s 155 -22.059428 6 C s
126 19.841001 5 C s 68 17.137559 3 C s
97 -16.871607 4 C s 43 15.828161 2 C s
101 -15.019613 4 C s 39 -14.476540 2 C s
102 11.676554 4 C px 156 11.665210 6 C px
Vector 197 Occ=0.000000D+00 E= 1.485345D+00
MO Center= 4.6D-01, 1.3D+00, -9.6D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 24.732876 4 C s 68 -18.863129 3 C s
39 16.379563 2 C s 126 -15.730327 5 C s
155 14.659898 6 C s 184 -13.911280 7 C s
156 -6.961702 6 C px 127 6.351918 5 C px
185 -5.328407 7 C px 40 4.960789 2 C px
Vector 198 Occ=0.000000D+00 E= 1.515344D+00
MO Center= -1.3D-01, 4.9D-01, 4.5D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.496950 5 C s 157 -7.314284 6 C py
213 -5.361535 8 N s 73 -5.163680 3 C px
130 4.629798 5 C s 72 -4.306433 3 C s
127 -4.168666 5 C px 41 3.643792 2 C py
70 3.514355 3 C py 43 -3.386321 2 C s
Vector 199 Occ=0.000000D+00 E= 1.541400D+00
MO Center= 1.9D-01, -7.4D-01, -2.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.871385 3 C s 97 -6.798495 4 C s
43 -6.141480 2 C s 185 5.049321 7 C px
41 -4.779273 2 C py 102 -4.590563 4 C px
73 -4.339967 3 C px 101 3.929349 4 C s
190 3.853208 7 C py 45 -3.756771 2 C py
Vector 200 Occ=0.000000D+00 E= 1.563275D+00
MO Center= 8.6D-02, -7.0D-01, -1.3D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -12.774019 8 N s 126 12.523515 5 C s
155 -11.683603 6 C s 157 -10.467358 6 C py
97 -9.690417 4 C s 127 -8.919667 5 C px
184 7.912753 7 C s 156 6.784144 6 C px
68 5.891234 3 C s 101 5.276084 4 C s
Vector 201 Occ=0.000000D+00 E= 1.610913D+00
MO Center= -3.4D-01, -1.2D-01, 7.5D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.403510 7 C s 101 -5.360036 4 C s
43 5.203186 2 C s 73 4.027511 3 C px
97 -3.937551 4 C s 213 -3.270013 8 N s
156 3.076904 6 C px 45 2.689985 2 C py
351 -2.575646 15 H s 190 -2.450634 7 C py
Vector 202 Occ=0.000000D+00 E= 1.639907D+00
MO Center= 2.5D-01, -2.5D-01, 7.5D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.474948 3 C s 102 3.713422 4 C px
132 -3.459743 5 C py 130 -3.221832 5 C s
43 3.175517 2 C s 97 2.961046 4 C s
184 2.925717 7 C s 73 2.863204 3 C px
39 -2.815141 2 C s 155 -2.486045 6 C s
Vector 203 Occ=0.000000D+00 E= 1.654100D+00
MO Center= -3.5D-02, -4.5D-01, -2.4D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.896599 4 C s 184 -5.809167 7 C s
126 -5.758679 5 C s 157 5.412352 6 C py
68 -5.352851 3 C s 69 -3.924582 3 C px
39 3.895735 2 C s 127 3.848199 5 C px
98 -3.671150 4 C px 213 3.544751 8 N s
Vector 204 Occ=0.000000D+00 E= 1.704707D+00
MO Center= 1.1D+00, -3.4D-01, -2.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.395042 8 N s 215 5.374002 8 N py
157 5.209407 6 C py 155 -4.783400 6 C s
68 4.560221 3 C s 97 -3.486565 4 C s
214 -3.320193 8 N px 39 -3.190969 2 C s
40 -2.475945 2 C px 172 -2.067323 6 C dyy
Vector 205 Occ=0.000000D+00 E= 1.738248D+00
MO Center= 5.7D-01, -1.1D+00, -1.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.283354 7 C s 156 6.032309 6 C px
155 -4.439839 6 C s 214 -4.338000 8 N px
39 -3.888045 2 C s 242 3.431929 9 O s
271 -3.333526 10 O s 185 2.884929 7 C px
216 2.707331 8 N pz 40 -2.306219 2 C px
Vector 206 Occ=0.000000D+00 E= 1.752331D+00
MO Center= -7.1D-01, 1.9D-01, 3.7D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 6.553633 6 C py 213 5.071915 8 N s
215 4.763032 8 N py 184 -4.715679 7 C s
126 -3.962244 5 C s 156 -3.914161 6 C px
72 3.853941 3 C s 127 3.277198 5 C px
132 -2.553383 5 C py 101 2.500506 4 C s
Vector 207 Occ=0.000000D+00 E= 1.756881D+00
MO Center= -2.1D-01, -8.6D-02, 1.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.797047 5 C s 97 -3.774367 4 C s
157 -3.104540 6 C py 127 -2.802782 5 C px
214 2.705318 8 N px 155 -2.498926 6 C s
242 -2.257946 9 O s 72 -2.196902 3 C s
271 1.885506 10 O s 213 -1.814270 8 N s
Vector 208 Occ=0.000000D+00 E= 1.799297D+00
MO Center= 7.5D-01, -9.7D-01, -1.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 15.930836 8 N s 217 -9.044665 8 N s
157 4.697802 6 C py 209 -3.445460 8 N s
126 -3.233248 5 C s 215 2.967220 8 N py
102 2.822950 4 C px 232 -2.761762 8 N dzz
43 2.712769 2 C s 72 2.712954 3 C s
Vector 209 Occ=0.000000D+00 E= 1.863998D+00
MO Center= -1.3D-01, 1.5D+00, 2.0D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.907800 3 C s 98 5.415366 4 C px
97 -5.038725 4 C s 112 4.780572 4 C dxy
69 4.711948 3 C px 83 4.652952 3 C dxy
43 -3.262747 2 C s 101 3.215977 4 C s
156 -3.073947 6 C px 128 -2.848525 5 C py
Vector 210 Occ=0.000000D+00 E= 1.873186D+00
MO Center= 3.8D-03, 4.4D-01, 4.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.307255 8 N s 144 1.762049 5 C dyz
43 1.600227 2 C s 171 1.558552 6 C dxz
57 -1.544122 2 C dyz 156 1.551347 6 C px
185 1.540869 7 C px 217 -1.520315 8 N s
209 -1.494354 8 N s 84 -1.308358 3 C dxz
Vector 211 Occ=0.000000D+00 E= 1.883533D+00
MO Center= -2.7D-02, 1.8D-01, 7.7D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.728319 3 C s 184 4.666377 7 C s
155 -3.619361 6 C s 56 -3.033876 2 C dyy
101 2.737899 4 C s 130 -2.728749 5 C s
132 -2.666360 5 C py 68 2.598365 3 C s
156 2.540260 6 C px 40 -2.332593 2 C px
Vector 212 Occ=0.000000D+00 E= 1.908743D+00
MO Center= -2.4D-01, 3.0D-01, -7.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.753967 4 C s 68 -4.657692 3 C s
127 4.428999 5 C px 126 -4.288853 5 C s
155 3.891549 6 C s 157 3.835790 6 C py
39 3.412847 2 C s 213 -3.326234 8 N s
143 -3.089849 5 C dyy 184 -2.923729 7 C s
Vector 213 Occ=0.000000D+00 E= 1.917907D+00
MO Center= -1.1D+00, 4.0D-01, 1.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.595852 4 C s 68 -7.597505 3 C s
184 -6.931956 7 C s 127 6.291769 5 C px
155 6.278104 6 C s 126 -5.711037 5 C s
39 5.676037 2 C s 40 4.811573 2 C px
56 4.679292 2 C dyy 198 -4.495057 7 C dxx
Vector 214 Occ=0.000000D+00 E= 1.941239D+00
MO Center= -3.2D-01, 6.4D-03, 9.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.146470 6 C s 128 1.962569 5 C py
68 -1.850441 3 C s 69 -1.857608 3 C px
98 -1.799337 4 C px 198 1.764720 7 C dxx
199 1.737344 7 C dxy 56 -1.588332 2 C dyy
97 1.554113 4 C s 126 -1.521149 5 C s
Vector 215 Occ=0.000000D+00 E= 1.970187D+00
MO Center= -3.9D-02, -5.3D-01, -6.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.967688 7 C s 97 -7.252846 4 C s
155 -6.910582 6 C s 68 6.872103 3 C s
156 6.155807 6 C px 40 -5.830705 2 C px
39 -4.684336 2 C s 185 4.592659 7 C px
127 -3.705467 5 C px 201 3.287347 7 C dyy
Vector 216 Occ=0.000000D+00 E= 2.031070D+00
MO Center= -7.3D-01, 4.6D-01, 1.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.025970 7 C s 39 6.430359 2 C s
213 6.097821 8 N s 101 -5.332515 4 C s
156 -5.215903 6 C px 43 5.167802 2 C s
127 4.692790 5 C px 155 4.664045 6 C s
53 -4.491594 2 C dxx 97 3.905099 4 C s
Vector 217 Occ=0.000000D+00 E= 2.066893D+00
MO Center= 8.6D-01, -1.1D+00, -1.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.747755 4 C s 72 2.682288 3 C s
157 -2.679940 6 C py 213 -2.429970 8 N s
126 2.383574 5 C s 156 -2.237660 6 C px
128 -2.223067 5 C py 43 -2.089335 2 C s
184 -1.848194 7 C s 155 -1.723896 6 C s
Vector 218 Occ=0.000000D+00 E= 2.120500D+00
MO Center= -1.3D-01, 4.0D-01, 5.1D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.569007 3 C s 213 6.150443 8 N s
102 5.535129 4 C px 199 5.246397 7 C dxy
170 4.928160 6 C dxy 331 4.768408 13 H s
85 -4.699955 3 C dyy 130 -4.715368 5 C s
351 -4.630619 15 H s 64 -4.554380 3 C s
Vector 219 Occ=0.000000D+00 E= 2.166614D+00
MO Center= 2.4D-01, -4.1D-01, -3.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 6.635760 4 C dxy 341 -6.584624 14 H s
331 6.229520 13 H s 83 6.194285 3 C dxy
10 -5.366478 1 O s 114 5.056493 4 C dyy
140 -5.080798 5 C dxx 85 -4.739989 3 C dyy
351 4.631168 15 H s 199 -4.523652 7 C dxy
Vector 220 Occ=0.000000D+00 E= 2.192285D+00
MO Center= 8.7D-01, -1.4D+00, -1.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.689310 8 N s 232 -3.139161 8 N dzz
72 -3.026858 3 C s 130 2.897171 5 C s
43 -2.831890 2 C s 73 -2.632362 3 C px
230 -2.626072 8 N dyy 209 -2.539632 8 N s
101 2.458809 4 C s 351 2.410138 15 H s
Vector 221 Occ=0.000000D+00 E= 2.252420D+00
MO Center= -1.6D+00, 2.8D-01, 2.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.062370 3 C s 321 -5.956784 12 H s
43 5.500643 2 C s 10 5.433019 1 O s
130 -5.335918 5 C s 73 5.277844 3 C px
39 -4.669517 2 C s 102 4.510843 4 C px
101 -4.379508 4 C s 12 4.165447 1 O py
Vector 222 Occ=0.000000D+00 E= 2.271521D+00
MO Center= 1.3D+00, 4.2D-01, -1.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 11.019502 11 O s 72 -7.876491 3 C s
361 -7.159399 16 H s 68 5.896263 3 C s
302 5.262401 11 O py 130 5.234966 5 C s
132 4.969193 5 C py 213 -4.854234 8 N s
39 -4.760553 2 C s 155 -4.522286 6 C s
Vector 223 Occ=0.000000D+00 E= 2.300604D+00
MO Center= 3.9D-01, -1.1D-01, -7.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 -4.420863 11 O s 127 4.354467 5 C px
170 3.894768 6 C dxy 155 3.683940 6 C s
72 3.021335 3 C s 199 2.848403 7 C dxy
101 2.814667 4 C s 301 2.526374 11 O px
97 2.403156 4 C s 132 -2.068940 5 C py
Vector 224 Occ=0.000000D+00 E= 2.349641D+00
MO Center= -5.2D-01, 5.9D-01, 7.5D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.545339 1 O s 300 -8.663344 11 O s
97 5.397133 4 C s 53 -5.042253 2 C dxx
140 5.032454 5 C dxx 184 -5.038927 7 C s
127 4.982193 5 C px 155 4.935878 6 C s
40 4.706026 2 C px 68 -4.634623 3 C s
Vector 225 Occ=0.000000D+00 E= 2.397116D+00
MO Center= -6.2D-01, 5.8D-01, 1.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.915444 1 O s 101 -7.889439 4 C s
126 7.246259 5 C s 43 6.573498 2 C s
213 -5.249606 8 N s 157 -5.082139 6 C py
53 -4.763192 2 C dxx 127 -4.488371 5 C px
72 -4.224731 3 C s 140 -4.104126 5 C dxx
Vector 226 Occ=0.000000D+00 E= 2.430274D+00
MO Center= 1.4D+00, -1.7D+00, -4.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.534967 9 O s 217 6.029999 8 N s
213 -5.292860 8 N s 271 4.207675 10 O s
155 -3.876106 6 C s 243 -3.351907 9 O px
214 -2.765446 8 N px 215 2.540665 8 N py
245 2.310696 9 O pz 10 -2.227131 1 O s
Vector 227 Occ=0.000000D+00 E= 2.435896D+00
MO Center= -3.4D-01, -4.0D-01, 1.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.462911 3 C s 83 5.449964 3 C dxy
112 5.469041 4 C dxy 331 5.127467 13 H s
271 4.888712 10 O s 341 -4.542353 14 H s
97 -4.245151 4 C s 242 -3.982708 9 O s
85 -3.871810 3 C dyy 126 3.855030 5 C s
Vector 228 Occ=0.000000D+00 E= 2.458274D+00
MO Center= 6.9D-03, 7.1D-02, 6.9D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.228202 3 C s 39 -8.313327 2 C s
130 -6.769572 5 C s 83 6.682473 3 C dxy
112 6.391695 4 C dxy 68 6.286536 3 C s
97 -5.908437 4 C s 199 -5.828962 7 C dxy
126 5.679383 5 C s 331 5.331612 13 H s
Vector 229 Occ=0.000000D+00 E= 2.467888D+00
MO Center= 5.9D-01, 6.7D-01, -4.0D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.107332 11 O s 97 -6.385171 4 C s
68 5.169791 3 C s 127 -4.325690 5 C px
341 -4.256985 14 H s 141 3.977548 5 C dxy
331 3.970737 13 H s 112 3.915592 4 C dxy
114 3.832640 4 C dyy 101 3.675720 4 C s
Vector 230 Occ=0.000000D+00 E= 2.503664D+00
MO Center= 4.9D-01, -7.3D-01, -4.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.230032 4 C s 72 6.554786 3 C s
43 -6.417176 2 C s 130 -4.302902 5 C s
271 4.116784 10 O s 45 -3.929530 2 C py
132 -3.510847 5 C py 242 -3.504205 9 O s
159 -3.291131 6 C s 199 -3.306830 7 C dxy
Vector 231 Occ=0.000000D+00 E= 2.525520D+00
MO Center= -4.8D-01, 7.6D-01, 9.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.240417 3 C s 101 3.625108 4 C s
130 -2.877128 5 C s 199 -2.591627 7 C dxy
43 -2.577909 2 C s 132 -2.263465 5 C py
170 -2.162234 6 C dxy 351 2.107232 15 H s
45 -1.923994 2 C py 39 -1.816120 2 C s
Vector 232 Occ=0.000000D+00 E= 2.597838D+00
MO Center= 1.1D+00, -1.7D+00, -2.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.197784 8 N s 300 -3.853494 11 O s
155 3.420947 6 C s 157 3.362211 6 C py
126 -3.051126 5 C s 127 2.933044 5 C px
169 -2.795118 6 C dxx 228 2.686889 8 N dxy
184 -2.597126 7 C s 275 -2.537725 10 O s
Vector 233 Occ=0.000000D+00 E= 2.658394D+00
MO Center= -2.3D+00, 9.4D-01, 3.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -3.618921 3 C s 68 3.463602 3 C s
130 3.077805 5 C s 39 3.045073 2 C s
14 -2.968144 1 O s 199 -2.347846 7 C dxy
101 -2.087150 4 C s 351 2.096176 15 H s
44 -2.072570 2 C px 11 -1.989737 1 O px
Vector 234 Occ=0.000000D+00 E= 2.684207D+00
MO Center= 1.2D+00, 9.1D-01, -1.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.613550 5 C s 185 -2.886863 7 C px
156 -2.780656 6 C px 128 -2.742984 5 C py
157 -2.562659 6 C py 97 2.314917 4 C s
304 -2.260099 11 O s 141 2.176924 5 C dxy
131 2.123874 5 C px 184 -2.108787 7 C s
Vector 235 Occ=0.000000D+00 E= 2.710534D+00
MO Center= -7.9D-01, 1.5D+00, 1.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.444689 3 C s 97 -1.180316 4 C s
184 1.177092 7 C s 67 1.109221 3 C pz
155 -0.978035 6 C s 39 -0.851927 2 C s
63 -0.817611 3 C pz 351 0.793199 15 H s
96 0.772466 4 C pz 199 -0.753685 7 C dxy
Vector 236 Occ=0.000000D+00 E= 2.739130D+00
MO Center= -6.6D-01, 1.2D+00, 1.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.547799 5 C s 213 -1.391718 8 N s
157 -1.165283 6 C py 96 1.083445 4 C pz
39 -0.922749 2 C s 185 -0.902034 7 C px
38 -0.838883 2 C pz 67 -0.826754 3 C pz
92 -0.773989 4 C pz 128 -0.720967 5 C py
Vector 237 Occ=0.000000D+00 E= 2.783000D+00
MO Center= 1.1D-01, 3.4D-01, -9.7D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.090559 8 N s 213 1.778899 8 N s
72 1.731141 3 C s 246 -1.632402 9 O s
125 1.377608 5 C pz 130 -1.190318 5 C s
300 -1.164337 11 O s 183 -1.049885 7 C pz
160 -1.031819 6 C px 121 -0.951641 5 C pz
Vector 238 Occ=0.000000D+00 E= 2.807795D+00
MO Center= -4.1D-01, 6.6D-01, 7.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.760699 3 C s 101 3.276264 4 C s
130 -2.828484 5 C s 331 2.524638 13 H s
132 -2.480891 5 C py 341 2.288431 14 H s
300 -1.893380 11 O s 40 -1.852881 2 C px
68 1.715704 3 C s 102 1.646128 4 C px
Vector 239 Occ=0.000000D+00 E= 2.839417D+00
MO Center= -2.5D-01, 1.4D+00, 5.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.166435 5 C s 184 -3.472732 7 C s
341 -3.479828 14 H s 40 3.356659 2 C px
331 -3.193870 13 H s 127 -3.155413 5 C px
39 2.969192 2 C s 155 -2.837977 6 C s
128 -2.556934 5 C py 68 -2.314339 3 C s
Vector 240 Occ=0.000000D+00 E= 2.915919D+00
MO Center= -4.5D-01, 9.5D-01, 7.0D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.539695 4 C s 72 2.458783 3 C s
184 2.260507 7 C s 126 -1.848903 5 C s
43 -1.746186 2 C s 39 -1.455500 2 C s
156 1.447541 6 C px 132 -1.375877 5 C py
130 -1.322615 5 C s 218 -1.243835 8 N px
Vector 241 Occ=0.000000D+00 E= 2.935162D+00
MO Center= -7.8D-01, 1.4D-01, 1.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.086363 7 C s 186 5.493358 7 C py
155 -5.124680 6 C s 97 4.525233 4 C s
157 -4.536894 6 C py 351 4.490921 15 H s
68 -3.653227 3 C s 213 -3.418464 8 N s
331 -2.921373 13 H s 275 -2.896271 10 O s
Vector 242 Occ=0.000000D+00 E= 3.001111D+00
MO Center= -4.7D-01, 7.3D-01, 8.0D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.579994 8 N s 246 -2.159673 9 O s
213 2.107596 8 N s 275 -1.688625 10 O s
72 1.596061 3 C s 130 -1.386603 5 C s
155 -1.356162 6 C s 39 1.108370 2 C s
159 -1.075696 6 C s 300 -0.896407 11 O s
Vector 243 Occ=0.000000D+00 E= 3.013268D+00
MO Center= -3.8D-01, 8.3D-01, 6.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.144392 8 N s 125 0.844468 5 C pz
86 -0.756398 3 C dyz 101 -0.752879 4 C s
96 -0.746255 4 C pz 275 -0.708246 10 O s
213 0.667188 8 N s 67 0.657756 3 C pz
183 0.638597 7 C pz 46 -0.633971 2 C pz
Vector 244 Occ=0.000000D+00 E= 3.037910D+00
MO Center= -3.0D-01, 8.0D-01, 4.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.652326 5 C s 217 -1.544627 8 N s
72 1.522754 3 C s 213 -1.469213 8 N s
157 -1.194979 6 C py 101 1.127569 4 C s
246 1.024117 9 O s 127 -0.999999 5 C px
130 -0.981547 5 C s 132 -0.963866 5 C py
Vector 245 Occ=0.000000D+00 E= 3.088398D+00
MO Center= -1.1D+00, 7.6D-01, 1.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.898149 1 O s 300 5.977257 11 O s
126 4.583925 5 C s 157 -3.806460 6 C py
14 -3.533356 1 O s 101 -3.447905 4 C s
43 3.299921 2 C s 213 -3.195500 8 N s
127 -3.081830 5 C px 155 -2.840201 6 C s
Vector 246 Occ=0.000000D+00 E= 3.146526D+00
MO Center= 8.4D-01, -1.3D+00, -2.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.827951 8 N s 242 7.504692 9 O s
246 -7.494022 9 O s 271 5.338389 10 O s
275 -4.637561 10 O s 161 3.433120 6 C py
155 2.944351 6 C s 160 -2.712967 6 C px
157 2.389989 6 C py 351 -2.319416 15 H s
Vector 247 Occ=0.000000D+00 E= 3.165423D+00
MO Center= -3.9D-01, 1.1D+00, 8.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.021246 9 O s 300 -2.710314 11 O s
217 -2.370311 8 N s 68 2.356406 3 C s
242 -2.163450 9 O s 10 -1.986457 1 O s
155 1.867810 6 C s 275 -1.676823 10 O s
40 -1.475979 2 C px 218 -1.434577 8 N px
Vector 248 Occ=0.000000D+00 E= 3.169809D+00
MO Center= 7.0D-01, -1.0D+00, -7.1D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.265034 10 O s 246 -8.964651 9 O s
271 -7.832629 10 O s 242 7.186943 9 O s
97 6.318757 4 C s 300 -5.350185 11 O s
218 4.943054 8 N px 155 4.571609 6 C s
184 -4.098957 7 C s 220 -4.097829 8 N pz
Vector 249 Occ=0.000000D+00 E= 3.178158D+00
MO Center= 1.6D-01, 1.1D-01, 7.6D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.162422 7 C s 300 9.566885 11 O s
97 -9.146489 4 C s 68 9.067576 3 C s
155 -7.837039 6 C s 275 6.604880 10 O s
271 -5.889128 10 O s 10 -5.825114 1 O s
127 -5.374593 5 C px 126 5.086767 5 C s
Vector 250 Occ=0.000000D+00 E= 3.212145D+00
MO Center= -2.1D-01, 5.4D-01, -4.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.592134 9 O s 242 -5.240829 9 O s
10 4.900891 1 O s 275 -3.280689 10 O s
300 3.272502 11 O s 217 -3.131273 8 N s
218 -2.905653 8 N px 126 2.819137 5 C s
43 2.564679 2 C s 40 2.450580 2 C px
Vector 251 Occ=0.000000D+00 E= 3.216172D+00
MO Center= -5.6D-01, 6.2D-01, 9.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.453443 10 O s 246 -3.902642 9 O s
126 -2.689817 5 C s 300 -2.675130 11 O s
218 2.364692 8 N px 271 -2.331977 10 O s
242 2.259503 9 O s 220 -1.762922 8 N pz
127 1.742888 5 C px 97 1.463053 4 C s
Vector 252 Occ=0.000000D+00 E= 3.241462D+00
MO Center= -4.4D-01, 2.7D-01, 7.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.947253 3 C s 130 -5.586479 5 C s
102 4.711126 4 C px 132 -3.849654 5 C py
73 3.796848 3 C px 43 3.204615 2 C s
103 -2.656616 4 C py 44 -2.604874 2 C px
159 -2.248302 6 C s 14 -2.110713 1 O s
Vector 253 Occ=0.000000D+00 E= 3.244173D+00
MO Center= -3.9D-01, 9.9D-01, 6.0D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.057174 3 C s 184 2.292637 7 C s
130 -2.165277 5 C s 97 -1.884971 4 C s
102 1.840167 4 C px 43 1.771213 2 C s
155 -1.726513 6 C s 73 1.683916 3 C px
103 -1.551966 4 C py 101 -1.226781 4 C s
Vector 254 Occ=0.000000D+00 E= 3.257460D+00
MO Center= 1.0D-01, 8.6D-01, 1.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.822816 3 C s 300 4.179504 11 O s
101 3.881854 4 C s 43 -3.551267 2 C s
155 -3.484296 6 C s 97 -3.357134 4 C s
103 2.880306 4 C py 40 -2.843060 2 C px
184 2.751214 7 C s 74 -2.519207 3 C py
Vector 255 Occ=0.000000D+00 E= 3.270245D+00
MO Center= -2.0D-01, 6.6D-01, 3.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.021306 6 C s 242 1.895034 9 O s
97 -1.851848 4 C s 184 1.620486 7 C s
68 -1.246974 3 C s 128 1.104834 5 C py
72 1.083358 3 C s 213 -1.024679 8 N s
41 1.004800 2 C py 246 -0.874569 9 O s
Vector 256 Occ=0.000000D+00 E= 3.292087D+00
MO Center= -4.3D-01, 5.9D-01, 8.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.736311 4 C s 155 -4.914878 6 C s
101 -4.487803 4 C s 217 4.496262 8 N s
184 -4.299773 7 C s 68 3.197385 3 C s
43 3.155250 2 C s 275 -3.072853 10 O s
72 -2.998071 3 C s 271 2.606097 10 O s
Vector 257 Occ=0.000000D+00 E= 3.296567D+00
MO Center= -4.7D-01, 1.3D+00, 7.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -5.988176 7 C s 10 5.801810 1 O s
40 4.320454 2 C px 39 4.153218 2 C s
97 2.851258 4 C s 300 2.749631 11 O s
331 -2.687294 13 H s 246 -2.505784 9 O s
242 2.431947 9 O s 156 -2.356246 6 C px
Vector 258 Occ=0.000000D+00 E= 3.312299D+00
MO Center= -7.2D-01, 4.8D-01, 1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.629101 3 C s 97 -4.681482 4 C s
101 4.376291 4 C s 126 4.110218 5 C s
155 4.095759 6 C s 184 -3.793520 7 C s
99 3.714439 4 C py 132 -3.453937 5 C py
130 -3.374178 5 C s 300 2.684659 11 O s
Vector 259 Occ=0.000000D+00 E= 3.329420D+00
MO Center= -4.2D-01, 7.8D-01, 6.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.289806 3 C s 157 -2.242231 6 C py
271 2.107919 10 O s 10 2.005486 1 O s
40 1.958964 2 C px 39 1.937644 2 C s
214 1.832336 8 N px 127 -1.820359 5 C px
130 -1.776727 5 C s 126 1.720756 5 C s
Vector 260 Occ=0.000000D+00 E= 3.356155D+00
MO Center= -1.0D+00, 1.1D+00, 1.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -5.267448 7 C s 39 5.225180 2 C s
10 4.431561 1 O s 126 -4.364778 5 C s
186 -3.672239 7 C py 155 3.440940 6 C s
72 -3.144472 3 C s 351 -3.143972 15 H s
157 2.782709 6 C py 40 2.617965 2 C px
Vector 261 Occ=0.000000D+00 E= 3.382039D+00
MO Center= -1.8D-01, 7.2D-01, 4.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.771128 3 C s 101 8.007819 4 C s
130 -6.129505 5 C s 43 -5.207718 2 C s
132 -4.962746 5 C py 159 -4.377446 6 C s
45 -3.924162 2 C py 160 -3.269164 6 C px
188 -3.275229 7 C s 189 3.284186 7 C px
Vector 262 Occ=0.000000D+00 E= 3.396876D+00
MO Center= 1.3D-01, 2.7D-01, -1.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.243018 5 C s 39 -5.004938 2 C s
72 -4.567017 3 C s 68 4.010888 3 C s
217 -3.971568 8 N s 97 -3.911811 4 C s
130 3.463761 5 C s 132 3.330221 5 C py
186 3.326603 7 C py 157 -2.973961 6 C py
Vector 263 Occ=0.000000D+00 E= 3.428610D+00
MO Center= -6.7D-01, 6.4D-01, 8.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.625755 2 C s 127 6.100505 5 C px
155 5.894410 6 C s 68 -5.390400 3 C s
184 -5.144686 7 C s 97 4.555837 4 C s
157 4.091241 6 C py 300 -3.805620 11 O s
126 -3.399868 5 C s 156 -3.174074 6 C px
Vector 264 Occ=0.000000D+00 E= 3.451053D+00
MO Center= -1.3D-01, 1.1D+00, 4.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.445640 3 C s 97 -1.430381 4 C s
39 -1.202272 2 C s 115 0.976827 4 C dyz
126 0.873927 5 C s 84 0.843766 3 C dxz
144 0.836660 5 C dyz 100 -0.828296 4 C pz
109 -0.803217 4 C dyz 202 -0.780572 7 C dyz
Vector 265 Occ=0.000000D+00 E= 3.468809D+00
MO Center= -6.2D-01, 6.1D-01, 1.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -5.183016 4 C s 68 5.071705 3 C s
39 -4.553262 2 C s 126 4.492520 5 C s
155 -4.374417 6 C s 184 4.298790 7 C s
127 -3.032756 5 C px 99 2.744939 4 C py
217 -2.586567 8 N s 271 -2.519488 10 O s
Vector 266 Occ=0.000000D+00 E= 3.475920D+00
MO Center= -3.2D-01, 7.2D-01, 5.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.023839 2 C s 184 -2.735101 7 C s
101 2.132438 4 C s 72 1.928223 3 C s
10 -1.773190 1 O s 300 -1.555554 11 O s
43 -1.371731 2 C s 155 1.324025 6 C s
170 -1.318662 6 C dxy 68 -1.306507 3 C s
Vector 267 Occ=0.000000D+00 E= 3.484600D+00
MO Center= -2.0D-01, 6.3D-01, 1.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.204516 3 C s 39 -11.065198 2 C s
97 -10.971644 4 C s 126 10.233910 5 C s
155 -9.033808 6 C s 184 7.775354 7 C s
40 -5.179102 2 C px 70 -5.063721 3 C py
99 4.277903 4 C py 186 4.241720 7 C py
Vector 268 Occ=0.000000D+00 E= 3.491727D+00
MO Center= -5.9D-01, 6.1D-01, 9.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.709091 2 C s 68 -4.249455 3 C s
184 -3.902745 7 C s 97 3.521450 4 C s
155 2.955755 6 C s 126 -2.702046 5 C s
40 2.237958 2 C px 70 1.986024 3 C py
186 -1.620887 7 C py 99 -1.402922 4 C py
Vector 269 Occ=0.000000D+00 E= 3.502659D+00
MO Center= -4.5D-01, 6.6D-01, 6.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.906688 2 C s 68 -14.318232 3 C s
126 -12.465594 5 C s 97 11.647687 4 C s
184 -11.532812 7 C s 155 11.094226 6 C s
186 -6.090533 7 C py 40 5.947063 2 C px
70 5.817484 3 C py 99 -4.782497 4 C py
Vector 270 Occ=0.000000D+00 E= 3.564969D+00
MO Center= -2.0D-01, 7.4D-01, 3.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.493744 2 C s 68 -4.746062 3 C s
184 -2.854561 7 C s 70 2.740368 3 C py
40 2.709100 2 C px 72 2.490112 3 C s
128 2.324175 5 C py 93 -2.082699 4 C s
141 -2.045105 5 C dxy 102 1.769836 4 C px
Vector 271 Occ=0.000000D+00 E= 3.599439D+00
MO Center= -3.3D-01, 6.1D-01, 6.5D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.341820 5 C s 97 -4.719315 4 C s
155 -4.052874 6 C s 68 2.300335 3 C s
157 -2.276014 6 C py 186 2.153752 7 C py
198 -1.964428 7 C dxx 127 -1.883834 5 C px
142 -1.744103 5 C dxz 99 1.701270 4 C py
Vector 272 Occ=0.000000D+00 E= 3.615249D+00
MO Center= -4.4D-01, 1.0D+00, 7.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.528466 5 C s 155 -4.363621 6 C s
184 4.038624 7 C s 97 -3.526801 4 C s
39 -3.082504 2 C s 68 2.746939 3 C s
127 -2.174790 5 C px 331 2.098779 13 H s
99 2.070277 4 C py 341 -1.997888 14 H s
Vector 273 Occ=0.000000D+00 E= 3.629589D+00
MO Center= -4.0D-01, 6.6D-01, 8.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.665094 6 C s 126 -3.834701 5 C s
184 -3.853028 7 C s 156 -3.522423 6 C px
185 -3.474859 7 C px 331 -3.220703 13 H s
114 -3.085767 4 C dyy 85 3.013966 3 C dyy
341 2.797240 14 H s 97 2.701672 4 C s
Vector 274 Occ=0.000000D+00 E= 3.640716D+00
MO Center= -3.7D-01, 1.3D+00, 6.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.476469 6 C s 184 -6.367761 7 C s
126 -6.024155 5 C s 97 5.864324 4 C s
99 -4.694478 4 C py 39 4.433900 2 C s
40 4.302188 2 C px 68 -4.259245 3 C s
127 4.103394 5 C px 70 3.953202 3 C py
Vector 275 Occ=0.000000D+00 E= 3.684417D+00
MO Center= -6.4D-01, 5.8D-01, 1.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.575899 5 C s 157 -5.344222 6 C py
127 -4.771480 5 C px 97 -4.010463 4 C s
155 -3.727054 6 C s 54 -3.053069 2 C dxy
300 3.065396 11 O s 217 -2.708527 8 N s
141 2.335019 5 C dxy 213 -2.303787 8 N s
Vector 276 Occ=0.000000D+00 E= 3.696602D+00
MO Center= -1.2D+00, 1.4D+00, 1.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.873631 6 C s 127 1.220259 5 C px
126 -1.124650 5 C s 326 0.926814 12 H pz
54 0.918781 2 C dxy 300 -0.880140 11 O s
184 -0.868049 7 C s 57 0.840983 2 C dyz
97 0.839358 4 C s 160 -0.826761 6 C px
Vector 277 Occ=0.000000D+00 E= 3.742305D+00
MO Center= 4.4D-01, 1.2D+00, -1.1D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.623364 6 C s 39 1.404507 2 C s
184 -1.370757 7 C s 144 1.350348 5 C dyz
126 -1.294336 5 C s 57 -1.251619 2 C dyz
68 -1.212291 3 C s 97 1.117193 4 C s
275 -1.026042 10 O s 171 0.981320 6 C dxz
Vector 278 Occ=0.000000D+00 E= 3.748891D+00
MO Center= 1.7D-01, -2.7D-01, -2.8D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.342503 3 C s 102 3.050885 4 C px
54 -2.851968 2 C dxy 132 -2.429100 5 C py
130 -2.291675 5 C s 69 -2.108062 3 C px
41 -1.914922 2 C py 43 1.823841 2 C s
111 1.824959 4 C dxx 218 -1.668195 8 N px
Vector 279 Occ=0.000000D+00 E= 3.825745D+00
MO Center= -2.1D-01, 4.1D-01, 2.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.965650 6 C s 126 -16.631909 5 C s
39 16.329631 2 C s 184 -15.942074 7 C s
97 13.952246 4 C s 68 -13.744113 3 C s
40 6.004269 2 C px 70 5.502376 3 C py
99 -5.498770 4 C py 127 5.465486 5 C px
Vector 280 Occ=0.000000D+00 E= 3.839769D+00
MO Center= -3.6D-01, 2.6D+00, 8.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -1.294813 5 C s 155 1.267168 6 C s
39 1.201036 2 C s 68 -1.048064 3 C s
184 -1.041834 7 C s 97 0.883965 4 C s
275 -0.840257 10 O s 346 0.819364 14 H pz
336 0.778697 13 H pz 349 -0.681794 14 H pz
Vector 281 Occ=0.000000D+00 E= 3.852673D+00
MO Center= 1.5D-02, 4.3D-01, 9.7D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -11.912780 6 C s 126 11.787874 5 C s
39 -10.433308 2 C s 184 9.659566 7 C s
68 9.608140 3 C s 97 -9.148979 4 C s
127 -5.987647 5 C px 157 -5.250249 6 C py
112 -4.938627 4 C dxy 72 4.736562 3 C s
Vector 282 Occ=0.000000D+00 E= 3.886469D+00
MO Center= -7.5D-01, 2.0D+00, 1.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.959487 2 C s 101 -0.925843 4 C s
336 0.797966 13 H pz 86 0.743671 3 C dyz
339 -0.746195 13 H pz 346 -0.659506 14 H pz
349 0.627141 14 H pz 97 0.612542 4 C s
80 -0.580138 3 C dyz 73 0.556808 3 C px
Vector 283 Occ=0.000000D+00 E= 3.900306D+00
MO Center= -3.0D-01, 3.1D-01, 6.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.900696 5 C s 155 -2.884963 6 C s
101 -2.849680 4 C s 83 -2.803610 3 C dxy
39 -2.778845 2 C s 112 -2.541483 4 C dxy
72 -2.211563 3 C s 43 2.189088 2 C s
199 2.096616 7 C dxy 300 1.896559 11 O s
Vector 284 Occ=0.000000D+00 E= 3.908201D+00
MO Center= -6.1D-02, 6.6D-01, 5.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.479482 4 C s 43 -2.961595 2 C s
83 2.607206 3 C dxy 112 1.979849 4 C dxy
72 1.930797 3 C s 199 -1.866526 7 C dxy
97 -1.840800 4 C s 45 -1.670790 2 C py
126 -1.598140 5 C s 300 -1.512522 11 O s
Vector 285 Occ=0.000000D+00 E= 3.916645D+00
MO Center= -1.7D+00, 1.2D+00, 2.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.631232 3 C s 101 6.030207 4 C s
130 -5.277118 5 C s 132 -3.819670 5 C py
43 -3.711568 2 C s 159 -3.553734 6 C s
184 3.222421 7 C s 10 -2.574074 1 O s
68 -2.484499 3 C s 188 -2.482348 7 C s
Vector 286 Occ=0.000000D+00 E= 3.961448D+00
MO Center= -1.0D+00, 9.3D-01, 1.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.891854 3 C s 184 5.354591 7 C s
39 -4.988715 2 C s 97 -4.434457 4 C s
155 -4.381564 6 C s 64 -4.214229 3 C s
331 3.521933 13 H s 82 -2.861918 3 C dxx
70 -2.787361 3 C py 85 -2.734051 3 C dyy
Vector 287 Occ=0.000000D+00 E= 3.975499D+00
MO Center= -4.5D-01, 9.3D-01, 7.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.328266 7 C s 97 -4.466620 4 C s
341 -3.464503 14 H s 180 -3.316970 7 C s
351 3.046099 15 H s 155 -2.832176 6 C s
93 2.806095 4 C s 112 2.796306 4 C dxy
114 2.642051 4 C dyy 201 -2.622711 7 C dyy
Vector 288 Occ=0.000000D+00 E= 4.012369D+00
MO Center= -2.9D-01, 8.9D-01, 6.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.986366 5 C s 155 -6.811309 6 C s
72 3.380779 3 C s 83 3.350005 3 C dxy
97 -3.350279 4 C s 68 2.911525 3 C s
331 2.822600 13 H s 157 -2.574702 6 C py
53 2.255434 2 C dxx 127 -2.233823 5 C px
Vector 289 Occ=0.000000D+00 E= 4.036313D+00
MO Center= -2.4D-01, 6.6D-01, 4.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.266016 4 C s 68 -5.986439 3 C s
126 -4.889786 5 C s 43 4.681797 2 C s
351 3.992529 15 H s 341 3.854848 14 H s
101 -3.613460 4 C s 114 -3.534723 4 C dyy
331 -3.478267 13 H s 112 -3.433215 4 C dxy
Vector 290 Occ=0.000000D+00 E= 4.072366D+00
MO Center= -1.2D+00, 6.4D-01, 1.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.554526 2 C s 101 -4.537046 4 C s
73 3.371503 3 C px 155 3.170117 6 C s
39 -2.410757 2 C s 45 2.199162 2 C py
102 2.084205 4 C px 130 -1.752800 5 C s
170 -1.684250 6 C dxy 184 1.652261 7 C s
Vector 291 Occ=0.000000D+00 E= 4.118469D+00
MO Center= -3.4D-01, 1.2D+00, 6.7D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -8.727521 3 C s 39 8.317204 2 C s
184 -3.691966 7 C s 35 -3.086545 2 C s
72 2.956634 3 C s 40 2.839886 2 C px
97 2.388327 4 C s 83 2.289321 3 C dxy
56 -2.132663 2 C dyy 70 2.100334 3 C py
Vector 292 Occ=0.000000D+00 E= 4.144199D+00
MO Center= 6.6D-01, 8.6D-01, -5.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.531960 3 C s 130 -4.673424 5 C s
102 4.362190 4 C px 43 3.659937 2 C s
68 3.660692 3 C s 73 3.222942 3 C px
132 -2.875921 5 C py 70 -2.673231 3 C py
40 -2.440983 2 C px 97 -2.441364 4 C s
Vector 293 Occ=0.000000D+00 E= 4.148260D+00
MO Center= 3.3D-01, 1.0D+00, -1.7D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -7.634647 4 C s 68 7.455829 3 C s
101 -5.977340 4 C s 43 5.480698 2 C s
39 -4.909322 2 C s 184 4.471586 7 C s
64 -4.355998 3 C s 126 3.780248 5 C s
93 3.724997 4 C s 180 -3.526740 7 C s
Vector 294 Occ=0.000000D+00 E= 4.190440D+00
MO Center= -2.5D-01, 5.6D-01, 5.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.729073 4 C s 43 6.116944 2 C s
101 -5.901969 4 C s 112 5.051421 4 C dxy
126 -4.636848 5 C s 155 -3.945553 6 C s
341 -3.811290 14 H s 184 3.785564 7 C s
73 3.673822 3 C px 83 3.562899 3 C dxy
Vector 295 Occ=0.000000D+00 E= 4.209556D+00
MO Center= -9.3D-01, 2.0D+00, 1.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -6.325656 6 C s 98 6.167263 4 C px
69 5.549249 3 C px 97 -5.128368 4 C s
128 -4.711824 5 C py 68 4.378731 3 C s
10 -3.350755 1 O s 126 3.017380 5 C s
101 2.854287 4 C s 72 2.657994 3 C s
Vector 296 Occ=0.000000D+00 E= 4.227244D+00
MO Center= -6.9D-01, 1.3D+00, 1.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.733205 7 C s 41 5.201239 2 C py
69 4.186649 3 C px 98 3.792504 4 C px
300 3.041132 11 O s 39 -2.896412 2 C s
127 -2.785056 5 C px 186 2.488639 7 C py
155 -2.222714 6 C s 185 -2.155216 7 C px
Vector 297 Occ=0.000000D+00 E= 4.298458D+00
MO Center= -3.8D-02, -1.7D-01, 1.3D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.517372 2 C dyy 127 3.431972 5 C px
97 2.894749 4 C s 156 -2.800281 6 C px
199 2.567064 7 C dxy 126 -2.224675 5 C s
35 2.120379 2 C s 39 -2.105277 2 C s
155 2.103388 6 C s 198 -2.087399 7 C dxx
Vector 298 Occ=0.000000D+00 E= 4.388340D+00
MO Center= -4.9D-01, -6.4D-01, 7.8D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 7.946884 6 C px 185 7.660749 7 C px
128 6.918060 5 C py 41 -6.489672 2 C py
72 5.222217 3 C s 130 -4.272157 5 C s
69 -4.029707 3 C px 155 -4.043966 6 C s
98 -3.777613 4 C px 102 3.561178 4 C px
Vector 299 Occ=0.000000D+00 E= 4.485953D+00
MO Center= -1.8D-01, 5.7D-01, 2.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 -6.710760 5 C dyy 170 6.631357 6 C dxy
56 6.510139 2 C dyy 199 5.823766 7 C dxy
126 5.740295 5 C s 64 -5.627546 3 C s
93 5.655517 4 C s 169 5.532677 6 C dxx
39 -5.289619 2 C s 111 5.301177 4 C dxx
Vector 300 Occ=0.000000D+00 E= 4.542317D+00
MO Center= -3.8D-01, 4.1D-01, 5.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.248997 7 C s 331 4.451862 13 H s
199 4.414669 7 C dxy 351 -4.346248 15 H s
39 -3.648675 2 C s 126 3.564896 5 C s
170 3.091278 6 C dxy 97 -3.061494 4 C s
85 -2.792571 3 C dyy 83 2.767242 3 C dxy
Vector 301 Occ=0.000000D+00 E= 4.624024D+00
MO Center= 4.4D-01, -3.3D-01, -6.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.292380 4 C dxy 97 3.233264 4 C s
213 2.862895 8 N s 341 -2.289476 14 H s
169 -2.173725 6 C dxx 180 2.148820 7 C s
143 2.129458 5 C dyy 184 -2.115337 7 C s
198 1.920641 7 C dxx 73 -1.658664 3 C px
Vector 302 Occ=0.000000D+00 E= 4.694555D+00
MO Center= -6.7D-02, 4.1D-01, 5.3D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.221953 4 C s 184 -3.374555 7 C s
68 -3.250779 3 C s 127 3.239389 5 C px
341 -3.175733 14 H s 112 2.794627 4 C dxy
331 2.799854 13 H s 155 2.680383 6 C s
114 2.636427 4 C dyy 40 2.608656 2 C px
Vector 303 Occ=0.000000D+00 E= 4.758567D+00
MO Center= 3.0D-01, -6.3D-01, -4.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.047181 5 C s 213 -4.039431 8 N s
184 3.915158 7 C s 157 -3.060702 6 C py
97 -2.708810 4 C s 39 -2.418980 2 C s
68 2.085630 3 C s 127 -1.983863 5 C px
186 1.981630 7 C py 199 1.758720 7 C dxy
Vector 304 Occ=0.000000D+00 E= 4.787497D+00
MO Center= 9.0D-01, -1.7D+00, -1.4D-01, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.168869 7 C s 156 3.161180 6 C px
126 -2.517435 5 C s 128 1.976242 5 C py
185 1.857821 7 C px 39 -1.834794 2 C s
225 1.600997 8 N dyz 231 -1.525116 8 N dyz
40 -1.344087 2 C px 157 1.313480 6 C py
Vector 305 Occ=0.000000D+00 E= 4.819938D+00
MO Center= 3.3D-02, 6.5D-02, -3.8D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 3.058578 7 C dxy 43 2.909242 2 C s
170 2.736354 6 C dxy 102 2.522309 4 C px
72 2.228976 3 C s 351 -1.940799 15 H s
101 -1.774507 4 C s 68 1.763168 3 C s
112 -1.705546 4 C dxy 132 -1.708077 5 C py
Vector 306 Occ=0.000000D+00 E= 4.881720D+00
MO Center= 2.5D-01, -2.5D-01, -3.9D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.285245 3 C s 126 1.106743 5 C s
130 -0.969833 5 C s 299 0.920627 11 O pz
155 -0.898742 6 C s 102 0.891219 4 C px
9 0.848508 1 O pz 133 -0.847756 5 C pz
68 0.752463 3 C s 295 -0.738167 11 O pz
Vector 307 Occ=0.000000D+00 E= 4.912433D+00
MO Center= -1.7D+00, 2.3D-01, 2.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.324874 1 O pz 275 1.289043 10 O s
72 -1.252287 3 C s 246 -1.165488 9 O s
218 1.075248 8 N px 5 -1.051554 1 O pz
46 -1.003254 2 C pz 13 -0.962348 1 O pz
132 0.874785 5 C py 102 -0.849605 4 C px
Vector 308 Occ=0.000000D+00 E= 4.923971D+00
MO Center= 5.1D-01, -2.2D+00, 3.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.527165 3 C s 217 2.446267 8 N s
130 -2.113088 5 C s 132 -2.043530 5 C py
161 1.887677 6 C py 102 1.873953 4 C px
73 1.592498 3 C px 43 1.476505 2 C s
126 1.348273 5 C s 157 -1.337078 6 C py
Vector 309 Occ=0.000000D+00 E= 4.927618D+00
MO Center= 1.8D+00, -1.3D+00, -5.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.967893 3 C s 217 2.702743 8 N s
130 -2.577617 5 C s 246 -2.560066 9 O s
160 -2.360146 6 C px 218 1.994353 8 N px
159 -1.706955 6 C s 184 1.552122 7 C s
189 1.523888 7 C px 161 1.308019 6 C py
Vector 310 Occ=0.000000D+00 E= 4.949201D+00
MO Center= 1.4D+00, -1.2D+00, -3.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.324048 3 C s 101 3.175090 4 C s
130 -2.680804 5 C s 275 -2.103382 10 O s
43 -2.062044 2 C s 132 -2.069225 5 C py
159 -2.033973 6 C s 45 -1.799652 2 C py
97 1.667093 4 C s 188 -1.634344 7 C s
Vector 311 Occ=0.000000D+00 E= 4.982455D+00
MO Center= -9.4D-01, -1.5D-01, 1.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.159561 2 C s 54 1.788465 2 C dxy
101 -1.763334 4 C s 64 -1.554518 3 C s
190 -1.435951 7 C py 73 1.426077 3 C px
182 1.402210 7 C py 102 1.389639 4 C px
85 -1.335665 3 C dyy 37 1.304950 2 C py
Vector 312 Occ=0.000000D+00 E= 5.011708D+00
MO Center= 7.0D-01, -7.4D-01, -1.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -3.327067 8 N s 170 3.289128 6 C dxy
83 -2.221078 3 C dxy 199 2.091584 7 C dxy
213 2.070841 8 N s 157 1.859839 6 C py
246 1.819510 9 O s 43 1.796269 2 C s
72 1.667756 3 C s 351 -1.634571 15 H s
Vector 313 Occ=0.000000D+00 E= 5.021248D+00
MO Center= -1.2D-01, 9.3D-01, 4.0D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.522094 3 C s 83 2.498326 3 C dxy
112 2.455618 4 C dxy 130 -2.038761 5 C s
184 -2.030224 7 C s 102 1.953178 4 C px
341 -1.769166 14 H s 132 -1.734207 5 C py
331 1.733380 13 H s 73 1.716522 3 C px
Vector 314 Occ=0.000000D+00 E= 5.145232D+00
MO Center= -3.5D-02, 5.9D-01, 3.4D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 3.267425 6 C dxy 141 -3.164742 5 C dxy
124 3.033455 5 C py 213 -2.882810 8 N s
184 2.568065 7 C s 199 2.499042 7 C dxy
155 -2.462576 6 C s 126 2.441834 5 C s
156 2.255692 6 C px 37 -2.219953 2 C py
Vector 315 Occ=0.000000D+00 E= 5.175446D+00
MO Center= 3.0D-01, -9.0D-01, -5.4D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.224740 8 N s 126 -4.639592 5 C s
184 -3.963753 7 C s 155 3.578666 6 C s
169 -3.471424 6 C dxx 217 -3.466356 8 N s
151 -3.242519 6 C s 157 3.101002 6 C py
97 2.894909 4 C s 170 -2.811096 6 C dxy
Vector 316 Occ=0.000000D+00 E= 5.349120D+00
MO Center= 1.1D+00, -1.8D+00, -2.3D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 -3.584966 6 C py 126 3.512722 5 C s
213 -3.199651 8 N s 228 3.209846 8 N dxy
155 -2.919342 6 C s 184 2.810517 7 C s
215 -2.748960 8 N py 156 1.984002 6 C px
151 1.787884 6 C s 127 -1.726555 5 C px
Vector 317 Occ=0.000000D+00 E= 5.387760D+00
MO Center= 8.0D-01, -1.7D+00, -8.4D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 2.745450 6 C dxy 184 -2.543546 7 C s
169 -2.259553 6 C dxx 101 -2.034842 4 C s
230 1.858489 8 N dyy 43 1.823127 2 C s
180 1.826277 7 C s 127 1.763318 5 C px
227 -1.730718 8 N dxx 228 1.608407 8 N dxy
Vector 318 Occ=0.000000D+00 E= 5.588230D+00
MO Center= -2.0D+00, 8.5D-01, 2.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.533246 7 C s 40 -2.147488 2 C px
53 -1.943766 2 C dxx 199 1.582728 7 C dxy
83 -1.566428 3 C dxy 8 1.510010 1 O py
39 -1.281442 2 C s 331 -1.262526 13 H s
68 1.177454 3 C s 101 1.103858 4 C s
Vector 319 Occ=0.000000D+00 E= 5.661763D+00
MO Center= 1.2D+00, 8.3D-01, -1.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.847787 6 C s 184 -5.848233 7 C s
126 -4.327712 5 C s 157 3.855680 6 C py
127 3.719706 5 C px 97 3.504247 4 C s
39 3.163909 2 C s 186 -3.103530 7 C py
68 -2.931477 3 C s 170 -2.650988 6 C dxy
Vector 320 Occ=0.000000D+00 E= 6.015883D+00
MO Center= -8.9D-01, 7.4D-01, 1.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.235930 3 C s 101 3.603233 4 C s
130 -2.854867 5 C s 43 -2.623821 2 C s
155 -2.244670 6 C s 132 -2.067055 5 C py
45 -1.910284 2 C py 127 -1.909331 5 C px
97 -1.828163 4 C s 213 -1.793271 8 N s
Vector 321 Occ=0.000000D+00 E= 6.081977D+00
MO Center= -5.1D-02, 5.3D-01, 5.1D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.114743 3 C s 97 -3.024019 4 C s
112 -3.014124 4 C dxy 83 -2.949559 3 C dxy
199 2.568551 7 C dxy 184 2.426542 7 C s
56 2.397881 2 C dyy 143 -2.268798 5 C dyy
170 2.247857 6 C dxy 155 -1.960020 6 C s
Vector 322 Occ=0.000000D+00 E= 6.103126D+00
MO Center= 1.1D+00, -1.6D+00, -1.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.885980 4 C s 170 -2.693967 6 C dxy
184 -2.671212 7 C s 143 2.475163 5 C dyy
155 2.431187 6 C s 126 -2.392860 5 C s
68 -2.189469 3 C s 39 2.085851 2 C s
213 -1.957468 8 N s 112 1.878109 4 C dxy
Vector 323 Occ=0.000000D+00 E= 6.269049D+00
MO Center= 1.1D+00, -2.1D+00, -2.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 1.802963 8 N px 212 -1.456673 8 N pz
239 1.319053 9 O px 246 -1.324706 9 O s
275 1.299072 10 O s 258 1.289504 9 O dxz
269 1.022419 10 O py 228 -1.014951 8 N dxy
256 -0.942652 9 O dxx 231 0.932473 8 N dyz
Vector 324 Occ=0.000000D+00 E= 6.625533D+00
MO Center= 9.9D-01, -2.3D+00, -5.7D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -1.262934 7 C s 157 1.254070 6 C py
126 -1.192253 5 C s 213 1.181378 8 N s
39 1.110214 2 C s 254 0.837105 9 O dyz
217 0.830407 8 N s 186 -0.754922 7 C py
281 0.755885 10 O dxz 127 0.719048 5 C px
Vector 325 Occ=0.000000D+00 E= 6.662752D+00
MO Center= 1.3D+00, -2.1D+00, -3.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.555866 3 C s 130 -1.291164 5 C s
254 -1.220950 9 O dyz 156 1.149752 6 C px
184 0.987193 7 C s 126 -0.974845 5 C s
132 -0.882604 5 C py 102 0.873800 4 C px
251 -0.850671 9 O dxy 73 0.790710 3 C px
Vector 326 Occ=0.000000D+00 E= 6.704946D+00
MO Center= 1.3D+00, -2.1D+00, -2.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.692923 8 N s 213 1.159956 8 N s
157 1.104532 6 C py 72 -1.086669 3 C s
156 -0.967081 6 C px 155 -0.859473 6 C s
161 0.754673 6 C py 253 -0.723943 9 O dyy
281 0.714972 10 O dxz 215 0.707832 8 N py
Vector 327 Occ=0.000000D+00 E= 6.717452D+00
MO Center= 1.1D+00, -2.2D+00, -1.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.359372 7 C s 39 -1.701765 2 C s
72 -1.194457 3 C s 214 -1.119260 8 N px
242 1.006529 9 O s 280 1.003971 10 O dxy
156 0.951025 6 C px 186 0.952491 7 C py
126 -0.918502 5 C s 271 -0.909916 10 O s
Vector 328 Occ=0.000000D+00 E= 6.735160D+00
MO Center= -1.2D+00, 6.7D-01, 1.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.568241 1 O dyz 312 1.144074 11 O dyz
28 -0.950124 1 O dyz 318 -0.694136 11 O dyz
72 0.402325 3 C s 217 0.361651 8 N s
57 0.347186 2 C dyz 102 0.327539 4 C px
130 -0.313863 5 C s 132 -0.292776 5 C py
Vector 329 Occ=0.000000D+00 E= 6.755691D+00
MO Center= 3.8D-01, 7.1D-01, -3.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
312 1.559986 11 O dyz 22 -1.171901 1 O dyz
318 -0.970998 11 O dyz 28 0.727020 1 O dyz
72 0.724180 3 C s 130 -0.536446 5 C s
144 0.494318 5 C dyz 132 -0.451023 5 C py
102 0.428528 4 C px 57 -0.396785 2 C dyz
Vector 330 Occ=0.000000D+00 E= 6.800377D+00
MO Center= -1.9D+00, 7.1D-01, 2.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.695136 1 O dxz 26 -1.121318 1 O dxz
310 -0.922267 11 O dxz 55 -0.620562 2 C dxz
316 0.609178 11 O dxz 142 0.338980 5 C dxz
184 0.301434 7 C s 13 -0.267151 1 O pz
155 -0.244779 6 C s 18 0.221492 1 O dxx
Vector 331 Occ=0.000000D+00 E= 6.817563D+00
MO Center= 1.2D+00, -1.9D+00, -1.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.919935 2 C s 283 -0.905018 10 O dyz
170 -0.899475 6 C dxy 280 -0.778409 10 O dxy
184 -0.758515 7 C s 213 0.728325 8 N s
289 0.677619 10 O dyz 199 -0.619503 7 C dxy
310 0.605255 11 O dxz 250 -0.597021 9 O dxx
Vector 332 Occ=0.000000D+00 E= 6.822030D+00
MO Center= 1.0D+00, 4.0D-01, -1.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 1.593112 11 O dxz 316 -1.086919 11 O dxz
20 0.903537 1 O dxz 142 -0.745735 5 C dxz
26 -0.618363 1 O dxz 170 0.439961 6 C dxy
55 -0.410349 2 C dxz 173 -0.355310 6 C dyz
72 0.334883 3 C s 199 0.309552 7 C dxy
Vector 333 Occ=0.000000D+00 E= 6.861987D+00
MO Center= 1.1D+00, -2.3D+00, -1.7D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.281958 5 C s 156 -2.261410 6 C px
184 -1.937505 7 C s 128 -1.503104 5 C py
157 -1.486960 6 C py 185 -1.132909 7 C px
72 1.074815 3 C s 101 1.003151 4 C s
214 0.897815 8 N px 280 0.712324 10 O dxy
Vector 334 Occ=0.000000D+00 E= 6.907768D+00
MO Center= 1.2D+00, -2.2D+00, -2.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.752996 7 C s 156 1.331547 6 C px
251 -0.983899 9 O dxy 281 -0.867544 10 O dxz
128 0.784383 5 C py 185 0.753157 7 C px
126 -0.719856 5 C s 254 0.715942 9 O dyz
39 -0.705875 2 C s 257 0.678100 9 O dxy
Vector 335 Occ=0.000000D+00 E= 7.050101D+00
MO Center= 1.2D+00, -2.2D+00, -1.9D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.487699 8 N s 157 1.950796 6 C py
215 1.806286 8 N py 126 -1.124865 5 C s
184 -1.125480 7 C s 251 -1.121874 9 O dxy
257 1.050570 9 O dxy 186 -0.989831 7 C py
39 0.939371 2 C s 156 -0.933165 6 C px
Vector 336 Occ=0.000000D+00 E= 7.104183D+00
MO Center= -1.6D+00, 6.9D-01, 2.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.113466 1 O s 101 -2.655434 4 C s
72 -2.508582 3 C s 300 2.094170 11 O s
54 1.907883 2 C dxy 43 1.815532 2 C s
12 1.681332 1 O py 184 -1.657113 7 C s
130 1.473413 5 C s 321 -1.376284 12 H s
Vector 337 Occ=0.000000D+00 E= 7.159691D+00
MO Center= 7.5D-01, 6.8D-01, -9.6D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.352218 11 O s 155 -3.499522 6 C s
72 -3.037033 3 C s 184 2.770409 7 C s
10 -2.400503 1 O s 141 -2.193000 5 C dxy
130 2.007527 5 C s 132 2.006908 5 C py
302 1.994209 11 O py 98 1.813251 4 C px
Vector 338 Occ=0.000000D+00 E= 7.240024D+00
MO Center= -1.3D+00, 4.0D-01, 1.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.698679 1 O s 72 -3.402023 3 C s
300 3.334698 11 O s 130 2.388576 5 C s
40 2.350658 2 C px 101 -2.304306 4 C s
213 -2.117624 8 N s 35 -1.933765 2 C s
127 -1.821422 5 C px 132 1.780172 5 C py
Vector 339 Occ=0.000000D+00 E= 7.244922D+00
MO Center= 1.1D+00, -2.1D+00, -1.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -3.992704 10 O s 242 3.668181 9 O s
214 -2.619759 8 N px 216 1.950927 8 N pz
300 -1.891039 11 O s 126 -1.803761 5 C s
273 -1.497993 10 O py 215 -1.268289 8 N py
127 1.252810 5 C px 97 1.243793 4 C s
Vector 340 Occ=0.000000D+00 E= 7.254931D+00
MO Center= 3.1D-01, 4.2D-01, -7.1D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 -4.481422 11 O s 10 4.193409 1 O s
68 -3.843697 3 C s 97 3.792703 4 C s
155 3.742988 6 C s 184 -3.611454 7 C s
39 2.385052 2 C s 35 -2.203392 2 C s
122 2.064389 5 C s 40 2.036246 2 C px
Vector 341 Occ=0.000000D+00 E= 7.278751D+00
MO Center= 1.3D+00, -1.5D+00, -1.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.403825 11 O s 127 -3.760307 5 C px
97 -3.477125 4 C s 126 3.314329 5 C s
184 3.216155 7 C s 157 -3.136735 6 C py
217 -3.017003 8 N s 271 -2.930353 10 O s
242 -2.639362 9 O s 215 -2.457012 8 N py
Vector 342 Occ=0.000000D+00 E= 7.357671D+00
MO Center= -1.8D+00, 7.0D-01, 2.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.156934 1 O px 40 1.914010 2 C px
68 -1.857258 3 C s 127 -1.843477 5 C px
53 -1.671075 2 C dxx 10 1.529054 1 O s
43 -1.485366 2 C s 101 1.442690 4 C s
97 -1.435100 4 C s 126 1.425651 5 C s
Vector 343 Occ=0.000000D+00 E= 7.375461D+00
MO Center= 9.5D-01, 5.8D-01, -1.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.252077 4 C s 68 -2.578887 3 C s
72 -2.547240 3 C s 127 2.268501 5 C px
43 -2.152326 2 C s 130 2.154186 5 C s
102 -2.094058 4 C px 301 2.085377 11 O px
184 -1.996697 7 C s 73 -1.803401 3 C px
Vector 344 Occ=0.000000D+00 E= 8.475492D+00
MO Center= -4.9D-01, 1.1D+00, 7.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.830423 3 C s 39 3.377513 2 C s
93 3.297159 4 C s 180 2.934071 7 C s
122 2.651343 5 C s 217 -2.458031 8 N s
35 2.444302 2 C s 97 2.389658 4 C s
126 2.393362 5 C s 155 2.354463 6 C s
Vector 345 Occ=0.000000D+00 E= 8.582511D+00
MO Center= -4.3D-01, 7.8D-01, 7.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.198358 2 C s 126 -4.067876 5 C s
93 -3.520795 4 C s 180 3.497669 7 C s
35 3.345037 2 C s 122 -3.225433 5 C s
52 -1.758140 2 C dzz 47 -1.746888 2 C dxx
140 1.752561 5 C dxx 50 -1.726029 2 C dyy
Vector 346 Occ=0.000000D+00 E= 8.588492D+00
MO Center= -2.9D-01, 5.6D-01, 4.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.086070 6 C s 155 3.876722 6 C s
64 -3.581648 3 C s 217 -2.909583 8 N s
180 2.838554 7 C s 68 -2.682955 3 C s
122 2.168177 5 C s 168 -2.003048 6 C dzz
93 -1.972228 4 C s 163 -1.979266 6 C dxx
Vector 347 Occ=0.000000D+00 E= 8.788187D+00
MO Center= -4.2D-01, 7.4D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.379682 5 C s 39 5.607003 2 C s
155 -4.515106 6 C s 68 -3.621739 3 C s
35 3.177983 2 C s 122 2.906807 5 C s
151 -2.284427 6 C s 53 -2.178104 2 C dxx
97 -2.170749 4 C s 64 -2.138731 3 C s
Vector 348 Occ=0.000000D+00 E= 8.805829D+00
MO Center= -4.1D-01, 8.6D-01, 7.1D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.690742 4 C s 184 5.370478 7 C s
68 -4.523150 3 C s 155 -4.037084 6 C s
180 3.141283 7 C s 93 3.094641 4 C s
43 2.652573 2 C s 64 -2.498960 3 C s
101 -2.351364 4 C s 151 -2.328705 6 C s
Vector 349 Occ=0.000000D+00 E= 8.929228D+00
MO Center= -4.6D-01, 6.9D-01, 7.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.708498 7 C s 39 7.537115 2 C s
155 7.512427 6 C s 126 -7.300273 5 C s
97 7.200524 4 C s 68 -7.045309 3 C s
180 -2.210765 7 C s 151 1.966454 6 C s
93 1.884090 4 C s 64 -1.848643 3 C s
Vector 350 Occ=0.000000D+00 E= 1.258552D+01
MO Center= 9.2D-01, -1.7D+00, -1.5D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.918908 8 N s 209 6.856509 8 N s
226 -3.236073 8 N dzz 221 -3.218076 8 N dxx
224 -3.228918 8 N dyy 227 -2.647062 8 N dxx
230 -2.620096 8 N dyy 232 -2.602045 8 N dzz
205 -1.849417 8 N s 217 -1.226178 8 N s
Vector 351 Occ=0.000000D+00 E= 1.759800D+01
MO Center= -1.9D+00, 3.8D-02, 2.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.451803 1 O s 10 5.737947 1 O s
18 -2.814485 1 O dxx 21 -2.801080 1 O dyy
23 -2.812924 1 O dzz 267 -2.690580 10 O s
14 -2.548237 1 O s 217 -2.437159 8 N s
238 -2.400056 9 O s 24 -2.374153 1 O dxx
Vector 352 Occ=0.000000D+00 E= 1.763016D+01
MO Center= 8.7D-02, -1.3D+00, -6.9D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.809311 8 N s 238 4.640283 9 O s
242 4.367003 9 O s 267 4.233815 10 O s
6 3.972864 1 O s 271 3.944684 10 O s
10 3.605978 1 O s 246 -3.531646 9 O s
72 3.437170 3 C s 275 -3.133309 10 O s
Vector 353 Occ=0.000000D+00 E= 1.765719D+01
MO Center= 2.2D+00, 4.5D-01, -2.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 7.123564 11 O s 300 6.960075 11 O s
126 3.765048 5 C s 217 3.584248 8 N s
155 -3.245981 6 C s 308 -3.153187 11 O dxx
313 -3.146774 11 O dzz 311 -3.127325 11 O dyy
97 -2.904281 4 C s 317 -2.708292 11 O dyy
Vector 354 Occ=0.000000D+00 E= 1.782709D+01
MO Center= 1.2D+00, -2.2D+00, -2.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.579525 9 O s 275 -6.560797 10 O s
242 -5.772446 9 O s 271 5.770540 10 O s
238 -5.244873 9 O s 267 5.223776 10 O s
218 -3.531554 8 N px 220 2.792608 8 N pz
250 2.353399 9 O dxx 253 2.346400 9 O dyy
Vector 355 Occ=0.000000D+00 E= 3.454644D+01
MO Center= -4.4D-01, 1.1D+00, 7.5D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.537879 4 C s 39 4.105154 2 C s
64 3.452233 3 C s 155 3.435713 6 C s
93 3.299418 4 C s 180 2.908106 7 C s
101 -2.824729 4 C s 43 2.674878 2 C s
217 -2.617283 8 N s 89 -2.512700 4 C s
Vector 356 Occ=0.000000D+00 E= 3.548447D+01
MO Center= -8.8D-01, 1.2D+00, 1.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.811208 3 C s 184 -5.590862 7 C s
97 -4.844016 4 C s 64 4.037122 3 C s
155 3.518150 6 C s 60 -3.356188 3 C s
43 -2.945393 2 C s 85 -2.807164 3 C dyy
180 -2.816104 7 C s 176 2.501621 7 C s
Vector 357 Occ=0.000000D+00 E= 3.563867D+01
MO Center= -7.2D-01, 1.2D+00, 1.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.969988 2 C s 97 -4.263304 4 C s
126 4.054510 5 C s 35 3.601520 2 C s
93 -3.314521 4 C s 31 -3.142040 2 C s
68 -2.984848 3 C s 53 -2.624245 2 C dxx
89 2.554182 4 C s 184 -2.314304 7 C s
Vector 358 Occ=0.000000D+00 E= 3.571339D+01
MO Center= 1.2D-01, 4.2D-01, -9.0D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.605496 5 C s 155 -5.337710 6 C s
180 -4.115287 7 C s 122 3.562482 5 C s
118 -3.090089 5 C s 93 2.783416 4 C s
176 2.603013 7 C s 143 -2.500567 5 C dyy
140 -2.452571 5 C dxx 145 -2.112932 5 C dzz
Vector 359 Occ=0.000000D+00 E= 3.587933D+01
MO Center= -2.6D-01, 2.2D-01, 3.6D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.214237 6 C s 39 -4.582146 2 C s
151 4.525357 6 C s 35 -3.366238 2 C s
147 -3.325090 6 C s 122 2.980058 5 C s
217 -2.838717 8 N s 172 -2.622533 6 C dyy
31 2.474446 2 C s 169 -2.160044 6 C dxx
Vector 360 Occ=0.000000D+00 E= 3.629728D+01
MO Center= -3.2D-01, 5.3D-01, 5.1D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.755954 6 C s 126 4.497813 5 C s
184 4.497083 7 C s 39 -3.721758 2 C s
97 -3.376242 4 C s 180 3.297303 7 C s
151 -3.192626 6 C s 122 2.904323 5 C s
68 2.837498 3 C s 93 -2.777916 4 C s
Vector 361 Occ=0.000000D+00 E= 5.060911D+01
MO Center= 9.2D-01, -1.7D+00, -1.5D-01, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.874630 8 N s 209 5.550849 8 N s
205 -4.501764 8 N s 230 -2.743612 8 N dyy
227 -2.715831 8 N dxx 232 -2.668709 8 N dzz
204 2.647902 8 N s 226 -2.654879 8 N dzz
221 -2.628560 8 N dxx 224 -2.631650 8 N dyy
Vector 362 Occ=0.000000D+00 E= 6.696520D+01
MO Center= 4.4D-01, -1.8D+00, -6.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.812492 8 N s 271 4.637481 10 O s
242 4.441073 9 O s 275 -3.821713 10 O s
246 -3.754184 9 O s 267 3.470595 10 O s
238 3.280472 9 O s 72 3.026120 3 C s
263 -2.893699 10 O s 10 -2.759554 1 O s
Vector 363 Occ=0.000000D+00 E= 6.712289D+01
MO Center= -2.1D+00, 2.4D-01, 2.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.065319 1 O s 6 4.624066 1 O s
217 4.226740 8 N s 2 -3.832048 1 O s
14 -2.928861 1 O s 72 2.687984 3 C s
43 2.660210 2 C s 39 2.590381 2 C s
242 2.430820 9 O s 246 -2.442251 9 O s
Vector 364 Occ=0.000000D+00 E= 6.736008D+01
MO Center= 2.0D+00, 7.5D-01, -2.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.450162 11 O s 296 5.013008 11 O s
126 4.523763 5 C s 292 -4.241432 11 O s
155 -3.953349 6 C s 97 -3.790890 4 C s
127 -3.190391 5 C px 68 3.117282 3 C s
184 2.959742 7 C s 304 -2.847213 11 O s
Vector 365 Occ=0.000000D+00 E= 6.772162D+01
MO Center= 1.1D+00, -2.2D+00, -1.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -7.497395 10 O s 246 7.366002 9 O s
271 6.054743 10 O s 242 -5.966603 9 O s
218 -4.031277 8 N px 267 3.662968 10 O s
238 -3.607668 9 O s 220 3.191884 8 N pz
263 -3.143558 10 O s 234 3.096821 9 O s
center of mass
--------------
x = 0.04129184 y = -0.10220282 z = -0.00743491
moments of inertia (a.u.)
------------------
1381.155892501380 454.508012832081 261.908503375469
454.508012832081 1616.574380500149 -54.038239573861
261.908503375469 -54.038239573861 2849.321665255747
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 -0.709142 -0.408181 -0.408181 0.107220
1 0 1 0 2.643434 1.628365 1.628365 -0.613295
1 0 0 1 0.163792 0.057029 0.057029 0.049735
2 2 0 0 -44.006496 -430.385610 -430.385610 816.764724
2 1 1 0 2.304636 116.201718 116.201718 -230.098799
2 1 0 1 0.896020 68.848492 68.848492 -136.800965
2 0 2 0 -43.914273 -370.911628 -370.911628 697.908984
2 0 1 1 0.475596 -13.772326 -13.772326 28.020249
2 0 0 2 -48.569441 -43.225897 -43.225897 37.882353
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 369
number of shells: 151
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 18.0 434
C 0.70 49 15.0 434
N 0.65 49 16.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 764
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.994219 1.367339 0.821900 0.000167 0.000005 -0.000078
2 C -3.425083 1.482453 0.486162 -0.000129 -0.000053 -0.000032
3 C -2.083200 3.760826 0.322017 0.000024 0.000061 0.000119
4 C 0.523943 3.740242 -0.026308 0.000024 0.000090 0.000089
5 C 1.880274 1.474308 -0.254845 0.000164 -0.000148 0.000109
6 C 0.494583 -0.796281 -0.079765 0.000196 0.000145 -0.000236
7 C -2.113743 -0.791877 0.314501 -0.000159 -0.000052 -0.000251
8 N 1.731310 -3.284941 -0.281662 -0.000013 -0.000061 0.000071
9 O 3.677440 -3.431416 -1.558489 -0.000033 0.000001 -0.000041
10 O 0.703048 -5.077141 0.819759 0.000041 0.000001 0.000044
11 O 4.435233 1.442698 -0.559757 -0.000225 0.000064 -0.000004
12 H -6.664193 3.072512 0.910483 -0.000099 -0.000000 -0.000013
13 H -3.075177 5.564597 0.469646 -0.000026 0.000026 -0.000034
14 H 1.549602 5.528664 -0.127104 0.000001 0.000015 0.000051
15 H -3.095757 -2.589270 0.493893 0.000007 -0.000051 0.000274
16 H 5.040919 3.174927 -0.483428 0.000059 -0.000043 -0.000069
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 63.13 |
----------------------------------------
| WALL | 0.04 | 63.20 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 8 -586.75599294 -2.7D-06 0.00015 0.00005 0.00137 0.00530 3314.8
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.37244 -0.00008
2 Stretch 1 12 0.97062 0.00004
3 Stretch 2 3 1.40193 0.00010
4 Stretch 2 7 1.39221 0.00003
5 Stretch 3 4 1.39194 0.00006
6 Stretch 3 13 1.09213 0.00003
7 Stretch 4 5 1.40270 0.00012
8 Stretch 4 14 1.09229 0.00001
9 Stretch 5 6 1.41067 -0.00005
10 Stretch 5 11 1.36172 -0.00015
11 Stretch 6 7 1.39595 0.00014
12 Stretch 6 8 1.47447 0.00004
13 Stretch 7 15 1.08799 0.00006
14 Stretch 8 9 1.23415 -0.00001
15 Stretch 8 10 1.23905 0.00000
16 Stretch 11 16 0.97192 -0.00003
17 Bend 1 2 3 123.22575 0.00003
18 Bend 1 2 7 117.63418 -0.00004
19 Bend 2 1 12 109.07580 0.00008
20 Bend 2 3 4 120.23256 -0.00002
21 Bend 2 3 13 120.24837 0.00001
22 Bend 2 7 6 120.26719 -0.00001
23 Bend 2 7 15 120.79504 0.00000
24 Bend 3 2 7 119.13950 0.00000
25 Bend 3 4 5 121.68632 -0.00001
26 Bend 3 4 14 119.48488 0.00000
27 Bend 4 3 13 119.51899 0.00001
28 Bend 4 5 6 117.15967 0.00002
29 Bend 4 5 11 121.92150 0.00002
30 Bend 5 4 14 118.82878 0.00001
31 Bend 5 6 7 121.49085 0.00002
32 Bend 5 6 8 121.68709 0.00002
33 Bend 5 11 16 108.11462 0.00008
34 Bend 6 5 11 120.89228 -0.00004
35 Bend 6 7 15 118.93703 0.00001
36 Bend 6 8 9 117.78429 -0.00001
37 Bend 6 8 10 117.04183 0.00001
38 Bend 7 6 8 116.81999 -0.00004
39 Bend 9 8 10 125.16389 -0.00000
40 Torsion 1 2 3 4 -179.82685 0.00001
41 Torsion 1 2 3 13 0.27574 -0.00000
42 Torsion 1 2 7 6 178.66853 -0.00003
43 Torsion 1 2 7 15 -1.64988 -0.00007
44 Torsion 2 3 4 5 0.81609 0.00001
45 Torsion 2 3 4 14 -179.23012 -0.00000
46 Torsion 2 7 6 5 1.51885 0.00002
47 Torsion 2 7 6 8 -178.99711 -0.00000
48 Torsion 3 2 1 12 0.25370 0.00002
49 Torsion 3 2 7 6 -1.59992 -0.00004
50 Torsion 3 2 7 15 178.08167 -0.00008
51 Torsion 3 4 5 6 -0.90551 -0.00003
52 Torsion 3 4 5 11 -179.04634 -0.00004
53 Torsion 4 3 2 7 0.45746 0.00002
54 Torsion 4 5 6 7 -0.25739 0.00002
55 Torsion 4 5 6 8 -179.71627 0.00004
56 Torsion 4 5 11 16 3.16310 -0.00002
57 Torsion 5 4 3 13 -179.28575 0.00003
58 Torsion 5 6 7 15 -178.16861 0.00006
59 Torsion 5 6 8 9 -28.58258 -0.00004
60 Torsion 5 6 8 10 152.50658 -0.00004
61 Torsion 6 5 4 14 179.14041 -0.00002
62 Torsion 6 5 11 16 -174.90923 -0.00003
63 Torsion 7 2 1 12 179.97340 0.00001
64 Torsion 7 2 3 13 -179.43996 0.00001
65 Torsion 7 6 5 11 177.90373 0.00002
66 Torsion 7 6 8 9 151.93447 -0.00002
67 Torsion 7 6 8 10 -26.97637 -0.00002
68 Torsion 8 6 5 11 -1.55515 0.00004
69 Torsion 8 6 7 15 1.31543 0.00004
70 Torsion 11 5 4 14 0.99958 -0.00002
71 Torsion 13 3 4 14 0.66804 0.00001
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 369
number of shells: 151
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 18.0 434
C 0.70 49 15.0 434
N 0.65 49 16.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 764
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.73136E-07
Largest S eigenvalue : 8.27107E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
6.73D-07 1.77D-06 6.07D-06 8.27D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Time after variat. SCF: 3318.5
Time prior to 1st pass: 3318.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250574
Stack Space remaining (MW): 62.26 62256852
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -586.7557260738 -1.18D+03 2.16D-04 1.89D-03 3347.9
d= 0,ls=0.0,diis 2 -586.7559942941 -2.68D-04 4.71D-05 3.90D-05 3376.7
d= 0,ls=0.0,diis 3 -586.7559944209 -1.27D-07 2.41D-05 3.56D-05 3406.0
d= 0,ls=0.0,diis 4 -586.7559924137 2.01D-06 1.28D-05 5.41D-05 3434.2
d= 0,ls=0.0,diis 5 -586.7559974954 -5.08D-06 2.34D-06 2.46D-06 3462.9
d= 0,ls=0.0,diis 6 -586.7559977316 -2.36D-07 3.46D-07 1.51D-08 3494.1
Total DFT energy = -586.755997731593
One electron energy = -1984.797338261059
Coulomb energy = 876.190293968588
Exchange-Corr. energy = -74.951524865391
Nuclear repulsion energy = 596.802571426269
Numeric. integr. density = 79.999993367460
Total iterative time = 175.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.881137D+01
MO Center= 2.3D+00, 7.7D-01, -3.0D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.553295 11 O s 292 0.461800 11 O s
300 0.047630 11 O s 126 0.029593 5 C s
155 -0.026590 6 C s
Vector 2 Occ=2.000000D+00 E=-1.880714D+01
MO Center= -3.2D+00, 7.2D-01, 4.4D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.553288 1 O s 2 0.461856 1 O s
10 0.043435 1 O s
Vector 3 Occ=2.000000D+00 E=-1.878163D+01
MO Center= 2.0D+00, -1.8D+00, -8.1D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.553241 9 O s 234 0.461880 9 O s
246 -0.055808 9 O s 242 0.048484 9 O s
217 0.038298 8 N s
Vector 4 Occ=2.000000D+00 E=-1.878072D+01
MO Center= 3.6D-01, -2.7D+00, 4.2D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.553245 10 O s 263 0.461878 10 O s
275 -0.055200 10 O s 271 0.048283 10 O s
217 0.037746 8 N s 72 0.031710 3 C s
Vector 5 Occ=2.000000D+00 E=-1.420916D+01
MO Center= 9.2D-01, -1.7D+00, -1.5D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.559856 8 N s 205 0.455966 8 N s
213 0.054279 8 N s 209 0.027199 8 N s
Vector 6 Occ=2.000000D+00 E=-9.984898D+00
MO Center= 1.0D+00, 7.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565884 5 C s 118 0.450591 5 C s
126 0.056960 5 C s 122 0.040941 5 C s
Vector 7 Occ=2.000000D+00 E=-9.974034D+00
MO Center= -1.8D+00, 7.8D-01, 2.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565873 2 C s 31 0.450625 2 C s
39 0.071040 2 C s 35 0.037194 2 C s
53 -0.025404 2 C dxx
Vector 8 Occ=2.000000D+00 E=-9.959821D+00
MO Center= 2.6D-01, -4.2D-01, -4.2D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565845 6 C s 147 0.450450 6 C s
155 0.061691 6 C s 151 0.037866 6 C s
217 -0.030121 8 N s 172 -0.025757 6 C dyy
Vector 9 Occ=2.000000D+00 E=-9.926384D+00
MO Center= -1.1D+00, 2.0D+00, 1.7D-01, r^2= 6.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.560215 3 C s 60 0.446266 3 C s
88 0.079007 4 C s 89 0.063038 4 C s
68 0.043592 3 C s 64 0.043255 3 C s
155 0.028674 6 C s
Vector 10 Occ=2.000000D+00 E=-9.924951D+00
MO Center= 2.5D-01, 2.0D+00, -1.3D-02, r^2= 6.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.560226 4 C s 89 0.446259 4 C s
59 -0.079101 3 C s 60 -0.062908 3 C s
97 0.047421 4 C s 93 0.040699 4 C s
184 0.030675 7 C s
Vector 11 Occ=2.000000D+00 E=-9.917978D+00
MO Center= -1.1D+00, -4.2D-01, 1.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565769 7 C s 176 0.450543 7 C s
180 0.046343 7 C s 101 -0.038375 4 C s
43 0.035735 2 C s 97 0.035506 4 C s
184 0.031129 7 C s
Vector 12 Occ=2.000000D+00 E=-1.127697D+00
MO Center= 1.0D+00, -2.0D+00, -1.8D-01, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.397836 8 N s 238 0.266436 9 O s
267 0.258855 10 O s 242 0.147895 9 O s
271 0.144385 10 O s 213 0.142540 8 N s
205 -0.139157 8 N s 204 -0.093442 8 N s
234 -0.090822 9 O s 217 0.088722 8 N s
Vector 13 Occ=2.000000D+00 E=-1.004865D+00
MO Center= 2.1D+00, 8.8D-01, -2.5D-01, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.498892 11 O s 300 0.335873 11 O s
292 -0.168468 11 O s 126 0.159367 5 C s
122 0.145093 5 C s 155 -0.116925 6 C s
291 -0.110469 11 O s 127 -0.092641 5 C px
97 -0.087624 4 C s 360 0.085845 16 H s
Vector 14 Occ=2.000000D+00 E=-9.972476D-01
MO Center= -2.9D+00, 8.7D-01, 4.1D-01, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.504682 1 O s 10 0.331521 1 O s
2 -0.169970 1 O s 35 0.144978 2 C s
39 0.117496 2 C s 1 -0.111492 1 O s
320 0.087407 12 H s 184 -0.079973 7 C s
36 -0.072674 2 C px 68 -0.068180 3 C s
Vector 15 Occ=2.000000D+00 E=-9.646533D-01
MO Center= 1.1D+00, -2.0D+00, -1.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.354916 9 O s 267 -0.356576 10 O s
271 -0.236530 10 O s 242 0.233422 9 O s
210 0.154320 8 N px 263 0.120103 10 O s
234 -0.119387 9 O s 212 -0.118772 8 N pz
206 0.107976 8 N px 208 -0.082944 8 N pz
Vector 16 Occ=2.000000D+00 E=-8.152227D-01
MO Center= -2.2D-01, 4.5D-01, 3.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.263984 6 C s 180 0.206816 7 C s
93 0.179334 4 C s 122 0.178015 5 C s
64 0.176598 3 C s 35 0.158531 2 C s
296 -0.105260 11 O s 147 -0.095193 6 C s
6 -0.090557 1 O s 184 0.080581 7 C s
Vector 17 Occ=2.000000D+00 E=-7.430155D-01
MO Center= -4.0D-02, 3.2D-01, 9.1D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.259533 6 C s 64 0.246198 3 C s
93 0.222865 4 C s 211 -0.132401 8 N py
209 -0.128695 8 N s 267 0.123002 10 O s
35 0.119950 2 C s 238 0.115641 9 O s
217 0.113659 8 N s 271 0.097779 10 O s
Vector 18 Occ=2.000000D+00 E=-7.016112D-01
MO Center= -5.8D-01, 6.6D-01, 9.0D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.265860 2 C s 180 0.255215 7 C s
122 -0.241115 5 C s 93 -0.205075 4 C s
296 0.114005 11 O s 6 -0.110418 1 O s
184 0.101121 7 C s 176 -0.094407 7 C s
31 -0.091393 2 C s 43 -0.084461 2 C s
Vector 19 Occ=2.000000D+00 E=-6.471949D-01
MO Center= 1.2D-02, 2.1D-01, 2.9D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.262930 3 C s 122 -0.216946 5 C s
209 0.215969 8 N s 180 -0.154963 7 C s
267 -0.145568 10 O s 238 -0.141685 9 O s
153 -0.133058 6 C py 213 0.129338 8 N s
271 -0.128459 10 O s 211 0.127417 8 N py
Vector 20 Occ=2.000000D+00 E=-5.986029D-01
MO Center= 2.9D-01, 8.3D-01, -1.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.221281 4 C s 180 0.181529 7 C s
35 -0.173598 2 C s 122 -0.148471 5 C s
97 0.129076 4 C s 297 0.123964 11 O px
298 0.122782 11 O py 124 0.119608 5 C py
152 -0.106610 6 C px 361 0.100366 16 H s
Vector 21 Occ=2.000000D+00 E=-5.740200D-01
MO Center= -1.2D+00, 4.7D-01, 1.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.176990 8 N s 7 0.175144 1 O px
8 -0.137195 1 O py 151 -0.137340 6 C s
35 0.132752 2 C s 11 0.122886 1 O px
321 -0.122549 12 H s 3 0.120023 1 O px
93 0.119119 4 C s 238 -0.119167 9 O s
Vector 22 Occ=2.000000D+00 E=-5.274014D-01
MO Center= 5.6D-01, 5.4D-01, -7.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.225345 3 C s 130 -0.168481 5 C s
102 0.158968 4 C px 297 -0.159523 11 O px
123 0.150633 5 C px 184 0.137044 7 C s
298 -0.136865 11 O py 132 -0.123196 5 C py
180 0.120743 7 C s 209 -0.116995 8 N s
Vector 23 Occ=2.000000D+00 E=-5.081161D-01
MO Center= 1.4D-01, -5.8D-01, 6.6D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -0.200926 10 O s 267 -0.193599 10 O s
209 0.191604 8 N s 242 -0.166301 9 O s
238 -0.164640 9 O s 151 -0.154735 6 C s
297 -0.142887 11 O px 7 -0.140214 1 O px
101 -0.132756 4 C s 180 0.121821 7 C s
Vector 24 Occ=2.000000D+00 E=-4.873636D-01
MO Center= 3.4D-01, -3.4D-01, -8.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.196803 4 C s 210 0.166646 8 N px
72 0.165455 3 C s 212 0.165507 8 N pz
43 -0.144512 2 C s 241 0.129025 9 O pz
124 -0.120495 5 C py 65 0.116264 3 C px
94 -0.113522 4 C px 37 -0.111013 2 C py
Vector 25 Occ=2.000000D+00 E=-4.748168D-01
MO Center= 4.7D-01, -7.2D-01, -8.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.215877 8 N pz 72 0.184483 3 C s
211 0.145812 8 N py 239 0.142106 9 O px
208 0.140935 8 N pz 270 0.135154 10 O pz
216 0.131597 8 N pz 130 -0.130196 5 C s
242 0.118551 9 O s 238 0.116673 9 O s
Vector 26 Occ=2.000000D+00 E=-4.638437D-01
MO Center= -2.8D-01, -5.9D-01, 1.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 0.195537 10 O s 267 0.175316 10 O s
212 -0.142289 8 N pz 211 0.140445 8 N py
269 -0.125801 10 O py 36 0.115307 2 C px
7 -0.112306 1 O px 331 -0.111822 13 H s
268 -0.108120 10 O px 43 0.101507 2 C s
Vector 27 Occ=2.000000D+00 E=-4.524162D-01
MO Center= 5.8D-01, -8.9D-01, -1.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -0.213465 9 O s 210 0.203586 8 N px
238 -0.176712 9 O s 271 0.170297 10 O s
239 -0.145911 9 O px 269 -0.144022 10 O py
267 0.138872 10 O s 206 0.132832 8 N px
241 0.132152 9 O pz 65 -0.111381 3 C px
Vector 28 Occ=2.000000D+00 E=-4.186662D-01
MO Center= -2.2D-01, 1.1D+00, 5.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.208399 4 C py 341 0.191012 14 H s
91 0.145804 4 C py 340 0.144142 14 H s
182 0.142734 7 C py 351 -0.135617 15 H s
64 -0.114903 3 C s 122 -0.115281 5 C s
151 0.111198 6 C s 35 0.110396 2 C s
Vector 29 Occ=2.000000D+00 E=-4.036531D-01
MO Center= -5.0D-01, 5.2D-01, 5.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.179597 7 C px 152 0.165650 6 C px
177 -0.128672 7 C px 37 -0.123452 2 C py
331 0.119839 13 H s 7 -0.115587 1 O px
148 0.115922 6 C px 66 0.113699 3 C py
65 -0.097023 3 C px 122 0.093566 5 C s
Vector 30 Occ=2.000000D+00 E=-3.994379D-01
MO Center= -1.6D-01, 6.9D-01, 3.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.173005 5 C pz 299 0.172631 11 O pz
38 0.154830 2 C pz 9 0.146808 1 O pz
303 0.144865 11 O pz 13 0.124268 1 O pz
295 0.117292 11 O pz 96 0.114627 4 C pz
67 0.109920 3 C pz 121 0.109965 5 C pz
Vector 31 Occ=2.000000D+00 E=-3.872873D-01
MO Center= -7.8D-01, 3.9D-01, 1.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.189402 1 O py 10 -0.170333 1 O s
351 0.154353 15 H s 297 0.144131 11 O px
12 0.140202 1 O py 298 -0.135588 11 O py
6 -0.134366 1 O s 4 0.132190 1 O py
182 -0.128972 7 C py 186 -0.129198 7 C py
Vector 32 Occ=2.000000D+00 E=-3.712955D-01
MO Center= -5.8D-01, 7.7D-01, 8.8D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.239161 1 O pz 299 -0.228823 11 O pz
13 0.205638 1 O pz 303 -0.194997 11 O pz
38 0.172042 2 C pz 5 0.162911 1 O pz
295 -0.155792 11 O pz 125 -0.150170 5 C pz
34 0.110948 2 C pz 121 -0.097318 5 C pz
Vector 33 Occ=2.000000D+00 E=-3.464799D-01
MO Center= 5.5D-01, 9.4D-01, -5.9D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 0.231460 11 O py 101 -0.190662 4 C s
300 -0.177174 11 O s 302 0.176313 11 O py
72 -0.162442 3 C s 294 0.161027 11 O py
297 -0.158772 11 O px 94 -0.153048 4 C px
65 0.145625 3 C px 8 0.144508 1 O py
Vector 34 Occ=2.000000D+00 E=-3.379827D-01
MO Center= -1.4D+00, 8.4D-01, 2.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.185544 1 O py 72 -0.175659 3 C s
37 -0.169674 2 C py 10 -0.159383 1 O s
41 -0.154985 2 C py 66 0.155557 3 C py
12 0.144021 1 O py 182 0.136529 7 C py
4 0.129884 1 O py 130 0.128822 5 C s
Vector 35 Occ=2.000000D+00 E=-2.985288D-01
MO Center= -3.7D-01, 6.6D-01, 5.5D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.243452 1 O pz 299 0.241052 11 O pz
13 0.215934 1 O pz 303 0.212615 11 O pz
5 0.166072 1 O pz 295 0.164301 11 O pz
154 -0.136231 6 C pz 96 -0.119539 4 C pz
183 -0.119448 7 C pz 67 -0.116484 3 C pz
Vector 36 Occ=2.000000D+00 E=-2.754904D-01
MO Center= 1.1D+00, -2.1D+00, -1.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.317013 3 C s 241 0.260616 9 O pz
270 -0.259591 10 O pz 130 -0.254490 5 C s
217 0.236962 8 N s 245 0.227444 9 O pz
274 -0.227835 10 O pz 239 0.178630 9 O px
159 -0.177643 6 C s 237 0.178061 9 O pz
Vector 37 Occ=2.000000D+00 E=-2.698304D-01
MO Center= -1.9D-01, 1.3D-01, 1.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.190150 3 C pz 154 -0.187484 6 C pz
96 0.186023 4 C pz 268 0.183361 10 O px
272 0.163420 10 O px 183 -0.155859 7 C pz
71 0.147644 3 C pz 158 -0.146506 6 C pz
100 0.145333 4 C pz 264 0.127335 10 O px
Vector 38 Occ=2.000000D+00 E=-2.590571D-01
MO Center= 9.9D-01, -1.8D+00, -1.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.267343 9 O py 244 0.240482 9 O py
269 0.238624 10 O py 273 0.206012 10 O py
217 -0.196534 8 N s 236 0.186965 9 O py
265 0.168899 10 O py 268 -0.122800 10 O px
153 0.120465 6 C py 272 -0.120575 10 O px
Vector 39 Occ=2.000000D+00 E=-2.379901D-01
MO Center= 9.7D-01, -1.8D+00, -2.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.305239 9 O py 244 0.280241 9 O py
268 0.216913 10 O px 236 0.210026 9 O py
272 0.188990 10 O px 270 -0.151845 10 O pz
264 0.150943 10 O px 273 -0.133410 10 O py
274 -0.129163 10 O pz 269 -0.124335 10 O py
Vector 40 Occ=2.000000D+00 E=-2.105419D-01
MO Center= -4.6D-01, 7.0D-01, 6.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.205956 1 O pz 299 -0.195710 11 O pz
13 0.193831 1 O pz 38 -0.184180 2 C pz
303 -0.184542 11 O pz 125 0.180186 5 C pz
42 -0.166202 2 C pz 129 0.163109 5 C pz
5 0.140840 1 O pz 183 -0.138259 7 C pz
Vector 41 Occ=0.000000D+00 E=-1.211032D-01
MO Center= 6.0D-01, -1.1D+00, -1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.320525 3 C s 216 -0.253162 8 N pz
212 -0.238409 8 N pz 130 -0.213519 5 C s
245 0.203440 9 O pz 274 0.195385 10 O pz
241 0.192933 9 O pz 270 0.182828 10 O pz
214 -0.167268 8 N px 71 -0.165864 3 C pz
Vector 42 Occ=0.000000D+00 E=-6.316229D-02
MO Center= -5.9D-02, 5.5D-01, 1.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.444578 4 C pz 100 0.330094 4 C pz
162 -0.328750 6 C pz 191 0.315579 7 C pz
75 -0.297275 3 C pz 187 0.279250 7 C pz
96 0.238298 4 C pz 220 0.228560 8 N pz
246 0.206938 9 O s 71 -0.205357 3 C pz
Vector 43 Occ=0.000000D+00 E=-4.105766D-02
MO Center= -3.0D-01, 1.7D+00, 2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.760783 2 C s 343 -0.761402 14 H s
333 -0.737776 13 H s 217 0.619155 8 N s
74 0.510121 3 C py 161 0.478970 6 C py
101 -0.444126 4 C s 103 0.438680 4 C py
45 0.430862 2 C py 188 0.400143 7 C s
Vector 44 Occ=0.000000D+00 E=-3.929572D-02
MO Center= -1.2D+00, 1.7D+00, -8.7D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.085824 2 C s 333 -0.961361 13 H s
343 -0.766352 14 H s 74 0.714513 3 C py
72 0.644186 3 C s 102 0.623499 4 C px
101 -0.505915 4 C s 161 0.507470 6 C py
323 -0.470975 12 H s 45 0.406276 2 C py
Vector 45 Occ=0.000000D+00 E=-3.467450D-02
MO Center= 1.1D-01, 2.3D+00, 8.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -1.690887 4 C s 43 1.675612 2 C s
72 1.358388 3 C s 103 -1.184170 4 C py
343 1.115415 14 H s 130 -1.094870 5 C s
74 0.987232 3 C py 73 0.954697 3 C px
102 0.837737 4 C px 333 -0.702553 13 H s
Vector 46 Occ=0.000000D+00 E=-9.172174D-03
MO Center= -3.3D-01, 2.7D+00, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.495899 4 C s 72 2.435529 3 C s
333 -1.764871 13 H s 343 -1.667503 14 H s
217 -1.089747 8 N s 43 -1.000589 2 C s
73 -0.928570 3 C px 323 0.848986 12 H s
102 0.808274 4 C px 363 0.792783 16 H s
Vector 47 Occ=0.000000D+00 E= 8.559315D-03
MO Center= -1.2D+00, -1.0D+00, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 3.579244 15 H s 43 -3.250600 2 C s
102 -3.155176 4 C px 190 3.061351 7 C py
101 2.894897 4 C s 161 -2.805958 6 C py
217 -2.539518 8 N s 132 2.112276 5 C py
45 -1.786838 2 C py 189 1.783022 7 C px
Vector 48 Occ=0.000000D+00 E= 2.162816D-02
MO Center= -9.2D-01, 6.0D-01, 1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.906844 3 C s 130 -4.190634 5 C s
333 -3.606380 13 H s 217 3.527370 8 N s
102 3.122185 4 C px 74 2.771336 3 C py
353 2.568893 15 H s 132 -2.209156 5 C py
159 -2.196194 6 C s 188 -1.835298 7 C s
Vector 49 Occ=0.000000D+00 E= 3.377316D-02
MO Center= -2.9D-01, 2.1D+00, -9.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.920437 14 H s 103 -4.617521 4 C py
333 -3.897860 13 H s 72 3.377049 3 C s
101 -3.292575 4 C s 74 3.063101 3 C py
43 2.798418 2 C s 130 -1.994545 5 C s
363 -1.700294 16 H s 73 1.646620 3 C px
Vector 50 Occ=0.000000D+00 E= 3.821881D-02
MO Center= -5.2D-01, 1.6D+00, 3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 1.211760 9 O s 72 1.001236 3 C s
162 -0.986918 6 C pz 218 -0.869596 8 N px
220 0.856946 8 N pz 275 -0.798532 10 O s
133 0.762121 5 C pz 343 0.764954 14 H s
43 0.698821 2 C s 75 0.684574 3 C pz
Vector 51 Occ=0.000000D+00 E= 5.555578D-02
MO Center= -2.2D-01, 8.3D-01, 3.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.025108 3 C s 130 -3.626624 5 C s
159 -2.655387 6 C s 160 -2.157539 6 C px
217 2.133068 8 N s 132 -2.090297 5 C py
101 2.042358 4 C s 44 -1.920379 2 C px
188 -1.832809 7 C s 161 1.740907 6 C py
Vector 52 Occ=0.000000D+00 E= 5.811707D-02
MO Center= -3.0D-01, -1.9D-01, -3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.532068 3 C s 130 -6.027046 5 C s
159 -3.850268 6 C s 102 3.746188 4 C px
132 -3.583436 5 C py 44 -3.316641 2 C px
161 3.243379 6 C py 73 3.169160 3 C px
160 -2.915819 6 C px 333 2.812749 13 H s
Vector 53 Occ=0.000000D+00 E= 6.164242D-02
MO Center= -8.2D-01, 2.1D+00, 1.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.332622 2 C s 130 2.105197 5 C s
323 -2.055778 12 H s 343 -2.005382 14 H s
102 1.978902 4 C px 188 1.924570 7 C s
159 1.885016 6 C s 45 1.873504 2 C py
73 -1.879969 3 C px 333 -1.699793 13 H s
Vector 54 Occ=0.000000D+00 E= 6.902009D-02
MO Center= 6.5D-01, 1.1D+00, -6.1D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.922840 4 C s 43 -4.809531 2 C s
44 -3.969605 2 C px 74 -3.546533 3 C py
102 -3.397319 4 C px 363 3.255256 16 H s
353 -2.914873 15 H s 73 -2.883138 3 C px
190 -2.658144 7 C py 323 -2.517575 12 H s
Vector 55 Occ=0.000000D+00 E= 7.167890D-02
MO Center= -3.4D-01, 4.6D-01, 3.1D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.731868 3 C s 102 1.648586 4 C px
132 -1.578631 5 C py 130 -1.518344 5 C s
75 -1.195036 3 C pz 101 0.924704 4 C s
343 -0.862118 14 H s 161 0.834792 6 C py
133 0.786587 5 C pz 159 -0.776333 6 C s
Vector 56 Occ=0.000000D+00 E= 8.087091D-02
MO Center= -9.5D-01, 1.5D+00, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.169999 3 C s 102 9.240618 4 C px
130 -8.608552 5 C s 132 -6.329168 5 C py
73 6.255776 3 C px 43 5.793872 2 C s
343 -5.330912 14 H s 159 -3.671348 6 C s
323 2.222644 12 H s 161 2.051930 6 C py
Vector 57 Occ=0.000000D+00 E= 9.248146D-02
MO Center= -9.0D-01, 2.4D+00, 5.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 -6.137956 13 H s 101 5.827843 4 C s
73 -4.594753 3 C px 161 4.433409 6 C py
43 -4.008803 2 C s 74 3.387382 3 C py
217 3.368526 8 N s 130 3.082822 5 C s
103 2.879744 4 C py 45 -2.378281 2 C py
Vector 58 Occ=0.000000D+00 E= 9.445677D-02
MO Center= -2.5D-01, 7.2D-01, 3.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.026065 2 C s 102 9.815620 4 C px
101 -9.306782 4 C s 72 8.759342 3 C s
73 8.478600 3 C px 130 -7.741288 5 C s
132 -5.100804 5 C py 343 -4.474412 14 H s
74 3.449216 3 C py 45 3.112747 2 C py
Vector 59 Occ=0.000000D+00 E= 9.804200D-02
MO Center= -6.6D-01, 7.2D-01, -2.0D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.704315 2 C pz 217 2.444729 8 N s
43 -2.366114 2 C s 133 -2.087975 5 C pz
101 1.959526 4 C s 72 -1.938492 3 C s
102 -1.818922 4 C px 191 -1.817182 7 C pz
162 1.788767 6 C pz 74 -1.613986 3 C py
Vector 60 Occ=0.000000D+00 E= 1.031056D-01
MO Center= 3.3D-01, 8.6D-01, -1.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.243685 4 C s 217 7.982242 8 N s
131 6.320601 5 C px 72 6.256343 3 C s
43 -5.408041 2 C s 74 -5.312073 3 C py
44 -5.223745 2 C px 159 -5.080484 6 C s
333 4.613229 13 H s 130 -4.467163 5 C s
Vector 61 Occ=0.000000D+00 E= 1.068974D-01
MO Center= -4.4D-01, -8.2D-03, 3.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.203535 3 C s 101 9.048645 4 C s
130 -7.451876 5 C s 132 -6.347353 5 C py
43 -5.280150 2 C s 45 -5.042434 2 C py
159 -4.813580 6 C s 74 -4.226765 3 C py
103 -4.219929 4 C py 333 3.930292 13 H s
Vector 62 Occ=0.000000D+00 E= 1.136519D-01
MO Center= -3.9D-02, 4.9D-01, -1.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.662925 3 C s 101 5.252170 4 C s
43 -4.375352 2 C s 45 -3.993297 2 C py
130 -3.867294 5 C s 133 -3.374858 5 C pz
132 -2.462638 5 C py 73 -2.263804 3 C px
103 -2.167149 4 C py 104 2.175895 4 C pz
Vector 63 Occ=0.000000D+00 E= 1.152914D-01
MO Center= -4.1D-01, 4.6D-01, 9.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.172694 2 C s 162 3.139311 6 C pz
101 -2.820281 4 C s 75 2.784371 3 C pz
73 2.461283 3 C px 46 -2.163867 2 C pz
104 -2.172187 4 C pz 102 1.984789 4 C px
45 1.701551 2 C py 130 -1.535148 5 C s
Vector 64 Occ=0.000000D+00 E= 1.206754D-01
MO Center= -8.1D-01, 1.0D+00, 9.6D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.725679 4 C s 72 17.103641 3 C s
43 -15.910363 2 C s 45 -11.247008 2 C py
103 -10.728919 4 C py 130 -9.795751 5 C s
188 -7.748933 7 C s 343 7.692540 14 H s
73 -7.626476 3 C px 159 -6.982192 6 C s
Vector 65 Occ=0.000000D+00 E= 1.232390D-01
MO Center= -1.1D+00, -7.4D-02, 1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -23.204623 4 C s 43 22.771644 2 C s
73 12.138228 3 C px 45 10.501812 2 C py
74 8.264322 3 C py 190 -8.024125 7 C py
353 -7.881416 15 H s 217 7.058214 8 N s
102 6.099317 4 C px 188 5.915003 7 C s
Vector 66 Occ=0.000000D+00 E= 1.308245D-01
MO Center= 7.3D-02, 7.8D-01, -4.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.965281 4 C s 72 17.343912 3 C s
130 -12.200687 5 C s 43 -11.813656 2 C s
132 -11.427310 5 C py 159 -8.479874 6 C s
74 -7.515868 3 C py 102 5.819599 4 C px
188 -5.818469 7 C s 45 -4.221304 2 C py
Vector 67 Occ=0.000000D+00 E= 1.431684D-01
MO Center= 1.9D-01, 2.9D-01, 1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.299605 3 C s 102 14.153681 4 C px
130 -10.945182 5 C s 132 -9.825290 5 C py
131 -8.632848 5 C px 343 -7.869968 14 H s
189 -5.397128 7 C px 353 -5.150828 15 H s
190 -4.845196 7 C py 73 4.223035 3 C px
Vector 68 Occ=0.000000D+00 E= 1.474053D-01
MO Center= 6.4D-02, 1.9D-01, 1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.519527 3 C s 132 -10.238303 5 C py
130 -9.376798 5 C s 162 -7.978426 6 C pz
101 7.457910 4 C s 275 -6.477296 10 O s
159 -6.006867 6 C s 246 5.641222 9 O s
102 5.308812 4 C px 220 5.226798 8 N pz
Vector 69 Occ=0.000000D+00 E= 1.588251D-01
MO Center= -2.0D-01, 9.7D-02, 5.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.041649 3 C s 130 -16.004601 5 C s
132 -13.240842 5 C py 102 12.444415 4 C px
159 -8.731548 6 C s 73 5.415342 3 C px
75 -5.408789 3 C pz 46 5.324586 2 C pz
188 -5.180296 7 C s 133 -5.137428 5 C pz
Vector 70 Occ=0.000000D+00 E= 1.647382D-01
MO Center= -3.2D-01, 4.8D-01, -1.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 35.810702 3 C s 130 -25.023277 5 C s
102 19.134530 4 C px 132 -17.537145 5 C py
159 -13.147665 6 C s 217 10.692028 8 N s
103 -7.856340 4 C py 188 -7.288619 7 C s
101 6.930439 4 C s 161 6.730775 6 C py
Vector 71 Occ=0.000000D+00 E= 1.688807D-01
MO Center= -4.5D-01, 3.7D-01, -9.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.746261 3 C s 130 -24.313025 5 C s
102 17.581852 4 C px 132 -16.392459 5 C py
73 13.079720 3 C px 159 -12.947611 6 C s
44 -9.979908 2 C px 160 -9.538842 6 C px
103 -8.054159 4 C py 189 7.481104 7 C px
Vector 72 Occ=0.000000D+00 E= 1.727427D-01
MO Center= -4.2D-02, -1.7D-01, -1.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.057567 2 C s 72 21.892636 3 C s
73 18.608646 3 C px 130 -17.399498 5 C s
101 -16.206017 4 C s 217 -15.060672 8 N s
102 14.704208 4 C px 103 -9.321280 4 C py
132 -7.874030 5 C py 45 7.639020 2 C py
Vector 73 Occ=0.000000D+00 E= 1.792360D-01
MO Center= -7.9D-01, 7.5D-01, 4.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.845587 3 C s 130 -22.695602 5 C s
101 18.824453 4 C s 132 -16.390798 5 C py
159 -14.036721 6 C s 188 -10.873520 7 C s
102 10.780323 4 C px 43 -10.514676 2 C s
44 -10.265489 2 C px 217 8.958979 8 N s
Vector 74 Occ=0.000000D+00 E= 1.852234D-01
MO Center= -1.6D-01, 4.7D-01, -6.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.280003 4 C s 43 -16.985994 2 C s
73 -15.179270 3 C px 217 -12.393561 8 N s
130 11.418986 5 C s 72 -9.213969 3 C s
102 -8.761068 4 C px 161 -8.645674 6 C py
132 6.884508 5 C py 160 6.826914 6 C px
Vector 75 Occ=0.000000D+00 E= 1.868116D-01
MO Center= -2.4D-02, 3.0D-01, 2.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 59.400215 4 C s 43 -49.148327 2 C s
45 -25.880960 2 C py 73 -23.436379 3 C px
72 20.741874 3 C s 74 -15.166469 3 C py
102 -13.967864 4 C px 159 -11.148608 6 C s
188 -11.124245 7 C s 131 10.739417 5 C px
Vector 76 Occ=0.000000D+00 E= 1.983811D-01
MO Center= 1.8D-01, 9.4D-02, -3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.684617 2 C s 217 -10.467062 8 N s
101 -9.862899 4 C s 102 9.728243 4 C px
73 8.520371 3 C px 72 7.383689 3 C s
161 -6.354030 6 C py 130 -5.960673 5 C s
74 4.686950 3 C py 275 4.206931 10 O s
Vector 77 Occ=0.000000D+00 E= 2.072904D-01
MO Center= -1.9D-01, -2.9D-01, 1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.011574 4 C s 43 -16.319297 2 C s
74 -9.262281 3 C py 72 9.062748 3 C s
45 -7.448757 2 C py 159 -6.146709 6 C s
130 -6.045960 5 C s 188 -5.597684 7 C s
73 -5.194269 3 C px 44 -4.824108 2 C px
Vector 78 Occ=0.000000D+00 E= 2.091954D-01
MO Center= 5.4D-01, 6.7D-02, 2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.501407 3 C s 130 -15.226303 5 C s
217 -13.502489 8 N s 132 -10.897397 5 C py
102 9.624703 4 C px 103 -8.821837 4 C py
159 -6.258279 6 C s 161 -5.611898 6 C py
188 -5.012921 7 C s 101 4.689995 4 C s
Vector 79 Occ=0.000000D+00 E= 2.181983D-01
MO Center= 1.4D-01, 6.5D-01, 2.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 44.896292 3 C s 130 -32.847992 5 C s
102 26.513543 4 C px 43 17.798928 2 C s
132 -17.265546 5 C py 103 -15.304001 4 C py
73 15.022533 3 C px 159 -14.006405 6 C s
74 12.733869 3 C py 101 -9.420425 4 C s
Vector 80 Occ=0.000000D+00 E= 2.294423D-01
MO Center= -7.4D-01, 6.0D-02, 2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.574553 4 C s 43 -15.350360 2 C s
72 12.941857 3 C s 132 -10.813024 5 C py
73 -8.676057 3 C px 189 8.031186 7 C px
45 -6.495845 2 C py 44 -6.051159 2 C px
161 5.734889 6 C py 74 -5.636997 3 C py
Vector 81 Occ=0.000000D+00 E= 2.394413D-01
MO Center= -9.2D-01, 6.0D-01, -2.7D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 20.374088 4 C px 72 19.702192 3 C s
43 18.730992 2 C s 130 -17.087671 5 C s
73 16.262570 3 C px 132 -12.918428 5 C py
101 -11.366867 4 C s 343 -6.614749 14 H s
217 -5.918380 8 N s 45 5.745976 2 C py
Vector 82 Occ=0.000000D+00 E= 2.478240D-01
MO Center= -4.4D-01, -3.4D-01, -5.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -10.318600 6 C px 72 10.104851 3 C s
218 8.497125 8 N px 44 -8.409484 2 C px
103 -8.186283 4 C py 74 7.307352 3 C py
190 -7.272757 7 C py 246 -7.152848 9 O s
189 6.853355 7 C px 161 5.955312 6 C py
Vector 83 Occ=0.000000D+00 E= 2.481453D-01
MO Center= -6.6D-01, 9.9D-02, 2.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 38.331871 3 C s 43 36.840226 2 C s
102 29.673617 4 C px 130 -28.539086 5 C s
101 -28.117113 4 C s 73 27.498963 3 C px
132 -19.444891 5 C py 103 -14.601091 4 C py
74 12.980173 3 C py 190 -11.351196 7 C py
Vector 84 Occ=0.000000D+00 E= 2.545006D-01
MO Center= -2.4D-01, 8.4D-01, -2.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.145120 2 C s 102 25.739462 4 C px
73 25.342815 3 C px 101 -24.188401 4 C s
72 23.942287 3 C s 130 -22.806318 5 C s
132 -10.118816 5 C py 45 9.968689 2 C py
103 -7.226241 4 C py 74 6.672540 3 C py
Vector 85 Occ=0.000000D+00 E= 2.605929D-01
MO Center= -4.3D-02, 4.5D-01, -1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 55.324758 3 C s 130 -36.197910 5 C s
101 30.691210 4 C s 132 -29.679919 5 C py
102 21.150147 4 C px 159 -21.182910 6 C s
45 -14.793076 2 C py 188 -14.301628 7 C s
43 -13.580531 2 C s 160 -10.433001 6 C px
Vector 86 Occ=0.000000D+00 E= 2.706157D-01
MO Center= 9.5D-01, 4.0D-01, -3.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 6.177938 5 C pz 162 -4.947997 6 C pz
46 -3.885943 2 C pz 72 3.832371 3 C s
44 3.677517 2 C px 104 -3.568930 4 C pz
217 3.553157 8 N s 191 3.455800 7 C pz
130 -3.092566 5 C s 132 -2.864980 5 C py
Vector 87 Occ=0.000000D+00 E= 2.734090D-01
MO Center= 1.1D+00, -7.1D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -26.328334 4 C s 43 26.093244 2 C s
102 19.130077 4 C px 73 18.415733 3 C px
130 -17.033983 5 C s 72 16.943617 3 C s
217 10.645315 8 N s 74 9.425032 3 C py
103 -8.686415 4 C py 45 8.638619 2 C py
Vector 88 Occ=0.000000D+00 E= 2.863516D-01
MO Center= 2.0D-01, -5.8D-01, 3.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -13.277810 4 C s 43 12.670840 2 C s
74 11.143967 3 C py 102 6.833463 4 C px
219 -6.835993 8 N py 217 -6.706176 8 N s
162 -5.894352 6 C pz 246 5.801184 9 O s
333 -5.183909 13 H s 220 5.102627 8 N pz
Vector 89 Occ=0.000000D+00 E= 2.910608D-01
MO Center= 1.6D-01, 6.5D-01, -4.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 12.573100 4 C py 343 -8.593446 14 H s
102 6.561095 4 C px 161 5.893433 6 C py
44 5.199091 2 C px 162 4.962586 6 C pz
188 4.908880 7 C s 43 4.474328 2 C s
72 -4.486219 3 C s 97 4.487085 4 C s
Vector 90 Occ=0.000000D+00 E= 2.966649D-01
MO Center= -1.0D-01, 2.5D-02, -1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 -10.098170 7 C py 103 9.682527 4 C py
45 9.526962 2 C py 72 -9.246094 3 C s
74 -8.026182 3 C py 43 6.597571 2 C s
161 6.471906 6 C py 101 -6.004818 4 C s
333 5.830118 13 H s 131 -5.656997 5 C px
Vector 91 Occ=0.000000D+00 E= 2.978788D-01
MO Center= -5.0D-01, 3.7D-01, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 30.783669 4 C s 43 -25.679675 2 C s
72 25.107651 3 C s 45 -17.242539 2 C py
130 -16.855115 5 C s 132 -13.186180 5 C py
159 -12.387471 6 C s 188 -11.663637 7 C s
189 7.717812 7 C px 44 -6.655033 2 C px
Vector 92 Occ=0.000000D+00 E= 3.079713D-01
MO Center= 4.0D-01, -6.4D-01, -3.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.479374 2 C s 101 -17.990512 4 C s
73 16.274213 3 C px 102 15.654208 4 C px
72 15.521508 3 C s 130 -11.411812 5 C s
132 -9.787000 5 C py 190 -9.781698 7 C py
45 9.158797 2 C py 103 -7.480171 4 C py
Vector 93 Occ=0.000000D+00 E= 3.149603D-01
MO Center= 1.1D-01, -1.5D-01, -9.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.602096 3 C s 130 -23.191222 5 C s
101 22.938672 4 C s 132 -16.878816 5 C py
159 -15.901551 6 C s 160 -14.528006 6 C px
74 -12.063185 3 C py 189 11.976573 7 C px
43 -11.846532 2 C s 44 -10.131684 2 C px
Vector 94 Occ=0.000000D+00 E= 3.209602D-01
MO Center= -1.8D-02, -4.3D-01, -7.6D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -18.728621 4 C s 43 18.300294 2 C s
73 10.850375 3 C px 45 10.659920 2 C py
102 6.666715 4 C px 14 -5.163033 1 O s
103 5.066950 4 C py 353 4.346815 15 H s
130 -4.152961 5 C s 343 -3.885195 14 H s
Vector 95 Occ=0.000000D+00 E= 3.271170D-01
MO Center= 1.4D+00, -4.2D-01, -1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.232867 3 C s 132 -19.543478 5 C py
130 -17.670106 5 C s 102 13.058065 4 C px
159 -10.947195 6 C s 161 10.106735 6 C py
73 9.472548 3 C px 304 -7.071599 11 O s
190 -6.999982 7 C py 131 6.750092 5 C px
Vector 96 Occ=0.000000D+00 E= 3.301700D-01
MO Center= -1.1D+00, -4.4D-01, 1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.022590 1 O s 43 -5.889533 2 C s
219 -5.279042 8 N py 101 5.116890 4 C s
72 4.558569 3 C s 155 4.233228 6 C s
132 -4.120879 5 C py 130 -4.051276 5 C s
304 3.520826 11 O s 73 -3.046300 3 C px
Vector 97 Occ=0.000000D+00 E= 3.479905D-01
MO Center= 3.3D-01, -2.5D-01, 1.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.920451 2 C s 101 -21.634375 4 C s
102 17.433732 4 C px 73 12.633973 3 C px
189 -10.967760 7 C px 131 -10.639504 5 C px
72 10.421910 3 C s 160 9.993548 6 C px
130 -9.508947 5 C s 45 8.376671 2 C py
Vector 98 Occ=0.000000D+00 E= 3.503443D-01
MO Center= -2.7D-01, -8.7D-01, 3.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 37.120852 3 C s 101 32.989125 4 C s
130 -23.406011 5 C s 43 -21.837178 2 C s
132 -16.532496 5 C py 159 -15.874130 6 C s
45 -14.764910 2 C py 188 -11.304598 7 C s
103 -9.123301 4 C py 74 -6.876336 3 C py
Vector 99 Occ=0.000000D+00 E= 3.550334D-01
MO Center= -2.7D-01, -4.9D-01, 4.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 41.425522 3 C s 130 -28.074086 5 C s
132 -22.460491 5 C py 101 20.178229 4 C s
102 16.685943 4 C px 159 -15.396519 6 C s
189 13.374455 7 C px 160 -11.784150 6 C px
188 -9.605435 7 C s 44 -8.950216 2 C px
Vector 100 Occ=0.000000D+00 E= 3.629467D-01
MO Center= 1.3D+00, -8.3D-01, -3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.876032 2 C s 101 -13.063847 4 C s
73 10.177133 3 C px 102 10.152832 4 C px
217 -8.245975 8 N s 72 7.775923 3 C s
45 6.831528 2 C py 130 -6.477701 5 C s
218 -5.908109 8 N px 306 -5.008258 11 O py
Vector 101 Occ=0.000000D+00 E= 3.855853D-01
MO Center= 7.5D-01, 1.3D-01, -4.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.653810 2 C s 72 23.252593 3 C s
130 -19.949583 5 C s 101 -19.415857 4 C s
102 19.054406 4 C px 73 18.399435 3 C px
217 -13.626803 8 N s 132 -10.562276 5 C py
304 10.189828 11 O s 103 -9.411386 4 C py
Vector 102 Occ=0.000000D+00 E= 3.873520D-01
MO Center= -7.2D-01, -2.2D-01, 8.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.611936 3 C s 217 22.512005 8 N s
130 -21.504919 5 C s 160 -16.506095 6 C px
73 16.264457 3 C px 44 -15.315802 2 C px
132 -14.480396 5 C py 102 14.257279 4 C px
189 13.890824 7 C px 43 13.330897 2 C s
Vector 103 Occ=0.000000D+00 E= 4.103519D-01
MO Center= -2.0D-01, 1.2D+00, 9.5D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.521577 3 C s 101 18.034996 4 C s
217 15.499753 8 N s 43 -12.924140 2 C s
130 -11.303781 5 C s 132 -10.336829 5 C py
159 -8.023580 6 C s 275 -7.992840 10 O s
45 -7.676090 2 C py 188 -6.705606 7 C s
Vector 104 Occ=0.000000D+00 E= 4.296697D-01
MO Center= 2.9D-03, 3.4D-01, -4.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 28.021569 8 N s 161 12.977394 6 C py
160 -10.944160 6 C px 246 -10.937424 9 O s
159 -7.527228 6 C s 130 -7.332041 5 C s
275 -6.966830 10 O s 184 -6.802988 7 C s
72 6.605776 3 C s 132 -6.470869 5 C py
Vector 105 Occ=0.000000D+00 E= 4.331711D-01
MO Center= -8.7D-01, 9.8D-01, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.257936 3 C s 101 8.808630 4 C s
43 -8.653527 2 C s 45 -7.828843 2 C py
130 -7.775898 5 C s 44 7.507400 2 C px
103 -7.161871 4 C py 68 -7.094139 3 C s
73 -7.073243 3 C px 14 6.491092 1 O s
Vector 106 Occ=0.000000D+00 E= 4.395433D-01
MO Center= -3.4D-01, 1.0D+00, 1.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 9.964714 8 N s 246 -6.768239 9 O s
160 -6.537198 6 C px 161 5.860505 6 C py
190 -4.893396 7 C py 101 4.854364 4 C s
218 4.864925 8 N px 44 -4.001487 2 C px
189 3.808309 7 C px 72 3.671637 3 C s
Vector 107 Occ=0.000000D+00 E= 4.459909D-01
MO Center= -3.6D-01, 8.6D-01, 1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.399791 4 C s 304 8.418779 11 O s
184 7.473597 7 C s 246 7.463780 9 O s
74 -7.167797 3 C py 97 -6.754309 4 C s
72 6.560572 3 C s 43 -6.441146 2 C s
130 -6.361295 5 C s 188 -6.129463 7 C s
Vector 108 Occ=0.000000D+00 E= 4.648674D-01
MO Center= 4.3D-01, 4.4D-01, -6.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.951278 4 C s 43 -14.216545 2 C s
72 13.594738 3 C s 217 8.560654 8 N s
45 -8.193098 2 C py 132 -8.132239 5 C py
130 -6.957030 5 C s 159 -6.105343 6 C s
73 -5.919260 3 C px 161 4.906514 6 C py
Vector 109 Occ=0.000000D+00 E= 4.687238D-01
MO Center= 1.8D-01, -6.8D-01, -9.5D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -18.121021 10 O s 246 17.053934 9 O s
72 13.165455 3 C s 218 -11.464645 8 N px
220 9.389581 8 N pz 132 -8.190158 5 C py
219 -6.473391 8 N py 130 -5.926491 5 C s
102 5.559830 4 C px 184 -5.131429 7 C s
Vector 110 Occ=0.000000D+00 E= 4.704271D-01
MO Center= 1.3D-02, 5.2D-01, 7.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 14.814434 9 O s 275 -12.982366 10 O s
218 -10.657359 8 N px 220 7.965577 8 N pz
162 -5.103512 6 C pz 189 -5.061418 7 C px
219 -4.618168 8 N py 160 4.145493 6 C px
44 3.722679 2 C px 72 3.368010 3 C s
Vector 111 Occ=0.000000D+00 E= 4.880198D-01
MO Center= -1.2D+00, 8.2D-01, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.327192 3 C s 130 -23.229783 5 C s
102 17.455492 4 C px 132 -16.968844 5 C py
159 -11.148946 6 C s 73 11.087373 3 C px
44 -7.001063 2 C px 14 -6.739779 1 O s
101 6.741648 4 C s 188 -6.770463 7 C s
Vector 112 Occ=0.000000D+00 E= 4.974151D-01
MO Center= -3.2D-01, 2.9D-01, -1.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.133139 3 C s 101 13.348601 4 C s
130 -10.143581 5 C s 43 -9.228618 2 C s
132 -8.886993 5 C py 155 -8.294245 6 C s
159 -6.704951 6 C s 188 -5.541309 7 C s
45 -5.288319 2 C py 189 4.777779 7 C px
Vector 113 Occ=0.000000D+00 E= 5.043165D-01
MO Center= -2.0D-01, 9.5D-01, 1.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.380390 3 C s 101 10.221213 4 C s
217 9.254253 8 N s 130 -8.780235 5 C s
132 -8.606839 5 C py 43 -7.720616 2 C s
159 -7.249915 6 C s 155 -7.153339 6 C s
161 5.865695 6 C py 188 -5.590063 7 C s
Vector 114 Occ=0.000000D+00 E= 5.123632D-01
MO Center= -2.7D-01, 9.2D-01, 1.6D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.709774 2 C s 101 -11.779278 4 C s
102 7.382853 4 C px 73 7.094649 3 C px
39 6.821656 2 C s 72 6.298747 3 C s
126 -5.951870 5 C s 74 5.890764 3 C py
45 5.409899 2 C py 130 -4.906381 5 C s
Vector 115 Occ=0.000000D+00 E= 5.171362D-01
MO Center= 6.0D-01, 9.5D-01, 5.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.398307 2 C s 101 -29.463691 4 C s
73 15.767833 3 C px 102 13.422428 4 C px
45 12.373145 2 C py 74 11.162271 3 C py
126 -7.838909 5 C s 155 6.676552 6 C s
39 6.307350 2 C s 103 -6.061795 4 C py
Vector 116 Occ=0.000000D+00 E= 5.241471D-01
MO Center= -1.5D+00, 7.0D-01, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.446419 3 C s 130 -25.910733 5 C s
102 21.080109 4 C px 132 -17.167342 5 C py
73 16.653112 3 C px 43 14.945196 2 C s
159 -11.390129 6 C s 103 -9.289207 4 C py
101 -9.130560 4 C s 126 -7.406283 5 C s
Vector 117 Occ=0.000000D+00 E= 5.403973D-01
MO Center= -5.2D-01, 7.0D-01, 8.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.016753 3 C s 130 -24.073485 5 C s
102 16.541973 4 C px 73 14.967618 3 C px
132 -14.549089 5 C py 159 -11.814788 6 C s
43 11.129898 2 C s 103 -8.511434 4 C py
126 8.532075 5 C s 68 -7.318654 3 C s
Vector 118 Occ=0.000000D+00 E= 5.475189D-01
MO Center= -8.1D-01, 1.0D+00, 1.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 10.875492 4 C px 43 8.309124 2 C s
72 8.199616 3 C s 132 -7.554660 5 C py
130 -6.528159 5 C s 161 5.939351 6 C py
39 -5.517634 2 C s 101 -5.414824 4 C s
73 4.609721 3 C px 343 -4.151151 14 H s
Vector 119 Occ=0.000000D+00 E= 5.537487D-01
MO Center= -9.9D-02, 1.1D+00, -2.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 12.777650 4 C px 43 11.031880 2 C s
72 8.101317 3 C s 101 -8.072912 4 C s
132 -7.929253 5 C py 217 7.625117 8 N s
130 -6.864579 5 C s 161 6.573354 6 C py
39 -5.670957 2 C s 73 5.534934 3 C px
Vector 120 Occ=0.000000D+00 E= 5.677404D-01
MO Center= -4.1D-01, 1.2D+00, 2.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.496546 8 N s 101 -4.372141 4 C s
155 -4.335643 6 C s 43 4.032511 2 C s
97 3.655132 4 C s 161 3.663582 6 C py
246 -3.073423 9 O s 45 2.865837 2 C py
103 2.647635 4 C py 104 -2.377525 4 C pz
Vector 121 Occ=0.000000D+00 E= 5.799806D-01
MO Center= -3.1D-01, 4.5D-01, 1.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.202673 8 N s 68 7.513785 3 C s
39 -6.536633 2 C s 246 -5.452063 9 O s
161 5.000641 6 C py 74 3.537938 3 C py
101 -3.040634 4 C s 160 -2.708408 6 C px
185 -2.355041 7 C px 332 -2.188113 13 H s
Vector 122 Occ=0.000000D+00 E= 5.910923D-01
MO Center= -1.2D-01, 1.4D+00, 7.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.593672 4 C s 43 -11.318243 2 C s
74 -10.905788 3 C py 103 9.377342 4 C py
68 -8.391582 3 C s 97 7.765119 4 C s
132 -7.738580 5 C py 126 -6.476376 5 C s
342 -6.015247 14 H s 73 -5.442723 3 C px
Vector 123 Occ=0.000000D+00 E= 5.935667D-01
MO Center= -4.8D-01, 7.8D-01, -4.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.196934 2 C s 101 -15.086318 4 C s
73 12.584964 3 C px 45 8.646761 2 C py
190 -7.270626 7 C py 184 6.256106 7 C s
68 -5.965113 3 C s 102 5.519950 4 C px
130 -4.684502 5 C s 352 -4.385556 15 H s
Vector 124 Occ=0.000000D+00 E= 6.068853D-01
MO Center= -6.1D-01, 9.0D-01, 2.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -22.297965 4 C s 43 21.901842 2 C s
73 13.111301 3 C px 45 12.263805 2 C py
97 11.346125 4 C s 102 8.895871 4 C px
184 8.665251 7 C s 189 -7.356507 7 C px
68 -6.364697 3 C s 39 -5.211691 2 C s
Vector 125 Occ=0.000000D+00 E= 6.173248D-01
MO Center= -5.3D-01, 1.3D+00, 4.6D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.196157 3 C s 102 15.494171 4 C px
43 14.461596 2 C s 130 -13.173416 5 C s
97 12.904257 4 C s 101 -11.208047 4 C s
74 9.531669 3 C py 132 -8.449816 5 C py
73 7.317081 3 C px 190 5.686404 7 C py
Vector 126 Occ=0.000000D+00 E= 6.244691D-01
MO Center= -4.2D-01, 9.5D-01, 5.9D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.099807 5 C s 39 10.952453 2 C s
217 8.571456 8 N s 155 -7.552276 6 C s
43 5.980965 2 C s 101 -5.491205 4 C s
68 -5.034130 3 C s 246 -4.951413 9 O s
304 -4.459726 11 O s 102 3.793037 4 C px
Vector 127 Occ=0.000000D+00 E= 6.264999D-01
MO Center= -5.6D-01, 8.3D-01, -1.3D-03, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.781270 5 C s 39 10.273174 2 C s
72 7.891180 3 C s 68 -7.491548 3 C s
155 -7.430113 6 C s 217 6.765041 8 N s
43 6.149906 2 C s 130 -5.204830 5 C s
102 5.056585 4 C px 101 -4.939055 4 C s
Vector 128 Occ=0.000000D+00 E= 6.436880D-01
MO Center= -2.7D-01, 6.6D-01, 8.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.389398 2 C s 101 -9.073334 4 C s
39 8.302754 2 C s 45 8.149711 2 C py
103 7.601339 4 C py 190 -6.652748 7 C py
102 6.494321 4 C px 161 6.200462 6 C py
131 -5.760311 5 C px 72 -5.628600 3 C s
Vector 129 Occ=0.000000D+00 E= 6.450441D-01
MO Center= -7.8D-01, 2.5D-01, -8.4D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.840120 6 C s 184 4.985597 7 C s
217 -4.062099 8 N s 68 -3.916801 3 C s
213 -3.749313 8 N s 97 -3.654601 4 C s
128 3.479536 5 C py 185 -3.350564 7 C px
41 3.122055 2 C py 39 -2.938728 2 C s
Vector 130 Occ=0.000000D+00 E= 6.690470D-01
MO Center= -5.5D-01, 1.4D-01, 1.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -8.074562 6 C s 217 7.963988 8 N s
72 7.395676 3 C s 39 5.982447 2 C s
130 -5.113604 5 C s 132 -4.908135 5 C py
102 4.607276 4 C px 161 4.167943 6 C py
275 -4.171385 10 O s 185 3.429969 7 C px
Vector 131 Occ=0.000000D+00 E= 6.866668D-01
MO Center= 1.3D+00, 1.8D-01, -7.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.700130 8 N s 217 -4.792250 8 N s
101 3.561532 4 C s 161 -3.261619 6 C py
126 3.211693 5 C s 97 -3.086209 4 C s
184 -2.426502 7 C s 72 2.234962 3 C s
209 -1.863437 8 N s 43 -1.796955 2 C s
Vector 132 Occ=0.000000D+00 E= 6.896079D-01
MO Center= 1.4D-01, 6.8D-01, 3.3D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.855046 5 C s 43 -12.530158 2 C s
97 -12.243100 4 C s 72 -11.862189 3 C s
68 11.618114 3 C s 101 10.717416 4 C s
102 -8.426296 4 C px 130 8.394406 5 C s
73 -7.944922 3 C px 39 -7.417264 2 C s
Vector 133 Occ=0.000000D+00 E= 7.068960D-01
MO Center= -3.1D-01, 5.3D-01, 3.5D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.095039 7 C s 39 -10.029568 2 C s
155 -9.948391 6 C s 72 8.666631 3 C s
130 -7.412353 5 C s 101 6.776702 4 C s
132 -5.153760 5 C py 43 -4.973841 2 C s
217 4.569867 8 N s 97 -4.527918 4 C s
Vector 134 Occ=0.000000D+00 E= 7.158726D-01
MO Center= -2.7D-01, -5.2D-01, -1.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.931167 6 C s 184 -9.418255 7 C s
39 7.804926 2 C s 213 7.826165 8 N s
101 6.800641 4 C s 217 -5.032543 8 N s
43 -4.576752 2 C s 73 -3.825926 3 C px
185 -3.562164 7 C px 68 -3.422144 3 C s
Vector 135 Occ=0.000000D+00 E= 7.329946D-01
MO Center= -5.9D-01, 5.9D-01, 2.5D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.197878 4 C s 43 -2.532822 2 C s
73 -1.674371 3 C px 39 1.555959 2 C s
45 -1.431177 2 C py 187 1.374872 7 C pz
275 -1.323512 10 O s 246 1.274472 9 O s
158 -1.242712 6 C pz 220 1.168734 8 N pz
Vector 136 Occ=0.000000D+00 E= 7.440542D-01
MO Center= -1.1D+00, 8.7D-01, 3.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.517914 4 C s 184 -7.213236 7 C s
43 -6.490784 2 C s 155 5.864079 6 C s
39 5.290060 2 C s 45 -3.372565 2 C py
73 -3.388952 3 C px 185 -2.859851 7 C px
74 -2.747160 3 C py 102 -2.621327 4 C px
Vector 137 Occ=0.000000D+00 E= 7.631551D-01
MO Center= -1.1D-01, 1.8D-01, 5.4D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.444526 7 C s 39 6.849641 2 C s
213 -5.359826 8 N s 155 4.796703 6 C s
101 4.227383 4 C s 43 -3.942662 2 C s
156 -3.567007 6 C px 74 -3.024989 3 C py
128 -2.965205 5 C py 14 -2.857542 1 O s
Vector 138 Occ=0.000000D+00 E= 7.769540D-01
MO Center= -6.5D-01, 1.3D+00, 1.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.194803 2 C py 128 -8.806590 5 C py
69 8.179431 3 C px 184 7.232064 7 C s
98 6.813785 4 C px 68 -6.370192 3 C s
185 -6.256371 7 C px 70 6.067790 3 C py
99 -5.893548 4 C py 156 -5.489247 6 C px
Vector 139 Occ=0.000000D+00 E= 7.896811D-01
MO Center= 5.6D-02, 6.2D-01, -3.8D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.435270 7 C s 72 -7.532538 3 C s
41 7.288476 2 C py 157 -5.374897 6 C py
155 -5.334675 6 C s 132 5.272792 5 C py
102 -4.875292 4 C px 130 4.747855 5 C s
126 4.546422 5 C s 69 4.162691 3 C px
Vector 140 Occ=0.000000D+00 E= 8.029882D-01
MO Center= 2.9D-01, 3.4D-01, 2.4D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.775379 3 C s 130 -9.796057 5 C s
102 7.087734 4 C px 68 -6.995929 3 C s
132 -6.882388 5 C py 155 5.399014 6 C s
101 5.230622 4 C s 159 -5.054242 6 C s
103 -4.168520 4 C py 14 4.118240 1 O s
Vector 141 Occ=0.000000D+00 E= 8.115077D-01
MO Center= -3.9D-03, -5.6D-01, -1.6D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -7.225222 8 N s 72 6.609917 3 C s
126 5.859232 5 C s 155 4.891663 6 C s
41 4.657990 2 C py 130 -4.467699 5 C s
184 4.431407 7 C s 102 4.354516 4 C px
68 -4.189791 3 C s 157 -4.054048 6 C py
Vector 142 Occ=0.000000D+00 E= 8.256756D-01
MO Center= 2.6D-01, -3.1D-01, 3.1D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.761799 5 C s 157 -6.774911 6 C py
72 -6.211712 3 C s 213 -6.150065 8 N s
217 6.042461 8 N s 102 -5.991079 4 C px
132 5.634533 5 C py 41 4.870590 2 C py
39 -4.723425 2 C s 189 4.453828 7 C px
Vector 143 Occ=0.000000D+00 E= 8.538797D-01
MO Center= 1.3D-01, 1.8D-01, -1.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.663368 7 C s 156 11.420001 6 C px
128 8.954756 5 C py 97 -7.967286 4 C s
213 -6.779493 8 N s 185 5.994807 7 C px
72 -5.548772 3 C s 40 -4.883707 2 C px
98 -4.323243 4 C px 101 -4.307805 4 C s
Vector 144 Occ=0.000000D+00 E= 8.692669D-01
MO Center= 1.4D-01, 2.4D-01, -3.9D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.666558 3 C s 130 -11.412343 5 C s
132 -9.203300 5 C py 101 6.970152 4 C s
159 -6.597928 6 C s 102 6.209076 4 C px
217 5.119499 8 N s 156 -4.955256 6 C px
126 4.861685 5 C s 157 -4.830328 6 C py
Vector 145 Occ=0.000000D+00 E= 8.766025D-01
MO Center= -3.0D-01, -3.1D-01, 6.0D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 6.390310 7 C px 217 -6.397522 8 N s
73 6.055072 3 C px 275 5.922319 10 O s
72 5.242344 3 C s 184 5.213281 7 C s
43 5.174837 2 C s 130 -5.070809 5 C s
44 -4.995646 2 C px 160 -4.727852 6 C px
Vector 146 Occ=0.000000D+00 E= 9.039265D-01
MO Center= -1.1D-01, 3.1D-01, 1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.511898 7 C s 97 -7.663214 4 C s
156 7.700896 6 C px 304 7.315885 11 O s
130 -6.804724 5 C s 72 6.760490 3 C s
43 6.203215 2 C s 127 -6.209882 5 C px
102 6.159973 4 C px 73 5.762189 3 C px
Vector 147 Occ=0.000000D+00 E= 9.132488D-01
MO Center= -2.1D-01, 5.8D-01, 3.5D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.305654 4 C s 72 14.540803 3 C s
43 -12.045712 2 C s 130 -10.029758 5 C s
40 8.107343 2 C px 14 7.576260 1 O s
159 -7.347835 6 C s 45 -7.157701 2 C py
132 -7.126423 5 C py 188 -5.925661 7 C s
Vector 148 Occ=0.000000D+00 E= 9.320850D-01
MO Center= 1.2D-01, 6.8D-02, 1.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.651589 3 C s 155 -7.746033 6 C s
130 -7.087195 5 C s 132 -6.195988 5 C py
102 5.384412 4 C px 128 -5.187568 5 C py
68 -4.335239 3 C s 304 4.166431 11 O s
97 4.005995 4 C s 184 3.639628 7 C s
Vector 149 Occ=0.000000D+00 E= 9.403653D-01
MO Center= -7.9D-01, 7.7D-01, 9.2D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.739457 2 C s 101 -9.422258 4 C s
73 5.618359 3 C px 45 5.586677 2 C py
213 4.957331 8 N s 184 4.781233 7 C s
14 -4.267205 1 O s 40 -3.724461 2 C px
102 3.534883 4 C px 157 2.996088 6 C py
Vector 150 Occ=0.000000D+00 E= 9.691023D-01
MO Center= -1.4D-01, 6.3D-01, 1.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 6.104461 6 C py 213 5.859679 8 N s
101 -5.338635 4 C s 43 5.067763 2 C s
68 4.973433 3 C s 97 -3.502755 4 C s
304 -3.416486 11 O s 70 -3.240533 3 C py
14 -3.016850 1 O s 45 2.963096 2 C py
Vector 151 Occ=0.000000D+00 E= 9.963753D-01
MO Center= -1.6D-01, 5.5D-02, -4.2D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.549408 3 C s 130 -6.874630 5 C s
126 6.147146 5 C s 97 -5.922018 4 C s
101 5.812223 4 C s 157 -5.304845 6 C py
68 5.269475 3 C s 132 -4.766208 5 C py
155 -3.739560 6 C s 43 -3.712135 2 C s
Vector 152 Occ=0.000000D+00 E= 1.018321D+00
MO Center= 9.1D-01, 2.2D-01, -2.9D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.085816 6 C s 101 6.508284 4 C s
157 6.223086 6 C py 304 -5.970311 11 O s
128 5.805049 5 C py 131 5.451384 5 C px
43 -5.027978 2 C s 126 -4.359680 5 C s
72 3.743098 3 C s 214 -3.576651 8 N px
Vector 153 Occ=0.000000D+00 E= 1.022295D+00
MO Center= -4.6D-01, 7.2D-02, 7.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.579138 2 C s 68 -8.522442 3 C s
97 7.673301 4 C s 155 7.494028 6 C s
72 -7.207656 3 C s 130 5.472910 5 C s
132 4.984582 5 C py 70 4.908197 3 C py
101 -3.511986 4 C s 99 -3.395612 4 C py
Vector 154 Occ=0.000000D+00 E= 1.023159D+00
MO Center= -4.1D-01, -3.5D-01, 9.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.729316 3 C s 155 -9.388252 6 C s
130 -8.024940 5 C s 126 7.323760 5 C s
97 -6.192103 4 C s 68 5.932138 3 C s
304 5.405983 11 O s 102 5.340358 4 C px
132 -4.904712 5 C py 157 -4.666860 6 C py
Vector 155 Occ=0.000000D+00 E= 1.025775D+00
MO Center= -7.6D-01, -1.4D-01, -4.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.025136 3 C s 97 -11.279362 4 C s
68 9.687402 3 C s 130 -9.244035 5 C s
132 -6.781357 5 C py 102 5.693522 4 C px
14 -5.051421 1 O s 44 -5.035712 2 C px
128 4.542438 5 C py 101 4.418225 4 C s
Vector 156 Occ=0.000000D+00 E= 1.040814D+00
MO Center= 3.5D-01, -2.8D-02, -1.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.623015 3 C s 101 15.486670 4 C s
130 -13.319110 5 C s 126 11.257372 5 C s
184 -10.852287 7 C s 132 -10.420051 5 C py
43 -9.449775 2 C s 159 -9.211048 6 C s
45 -7.571425 2 C py 39 7.234410 2 C s
Vector 157 Occ=0.000000D+00 E= 1.048505D+00
MO Center= 2.9D-01, -2.8D-02, -1.3D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 23.606779 5 C s 97 -22.313762 4 C s
68 21.157483 3 C s 39 -16.754546 2 C s
155 -15.277784 6 C s 184 11.431964 7 C s
99 8.985128 4 C py 127 -8.739336 5 C px
70 -7.911099 3 C py 43 -7.864528 2 C s
Vector 158 Occ=0.000000D+00 E= 1.052092D+00
MO Center= 2.5D-01, 1.7D-02, -2.7D-03, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.698868 3 C s 130 -8.240485 5 C s
132 -7.118888 5 C py 102 6.156673 4 C px
39 -5.972496 2 C s 213 5.288226 8 N s
217 4.602227 8 N s 184 4.273619 7 C s
159 -4.204966 6 C s 73 3.871118 3 C px
Vector 159 Occ=0.000000D+00 E= 1.056870D+00
MO Center= 8.5D-01, -6.9D-01, -2.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.225336 6 C s 39 13.927146 2 C s
72 12.519551 3 C s 68 -12.221427 3 C s
184 -10.477865 7 C s 126 -9.954054 5 C s
97 8.904563 4 C s 130 -8.676759 5 C s
159 -6.913585 6 C s 132 -6.675945 5 C py
Vector 160 Occ=0.000000D+00 E= 1.068419D+00
MO Center= -1.4D+00, 1.1D-01, 3.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.907800 6 C s 72 6.365530 3 C s
126 -5.768625 5 C s 130 -3.956827 5 C s
132 -3.818726 5 C py 157 2.880521 6 C py
101 2.810827 4 C s 156 2.755560 6 C px
128 2.689059 5 C py 159 -2.577516 6 C s
Vector 161 Occ=0.000000D+00 E= 1.072292D+00
MO Center= -2.8D-01, 1.2D-01, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.665354 2 C s 97 14.093425 4 C s
126 -13.887330 5 C s 184 -12.223082 7 C s
68 -11.852231 3 C s 155 6.434711 6 C s
186 -5.940637 7 C py 99 -5.861187 4 C py
101 5.337157 4 C s 69 -4.581458 3 C px
Vector 162 Occ=0.000000D+00 E= 1.080980D+00
MO Center= 3.9D-02, -3.7D-01, 3.3D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -18.422474 6 C s 126 18.035563 5 C s
184 14.416072 7 C s 39 -10.392376 2 C s
157 -9.305096 6 C py 68 8.394497 3 C s
186 6.338074 7 C py 72 4.997956 3 C s
127 -4.597254 5 C px 128 -4.550869 5 C py
Vector 163 Occ=0.000000D+00 E= 1.092556D+00
MO Center= -5.9D-01, 1.6D-01, -4.7D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -8.951019 3 C s 39 8.429725 2 C s
97 8.282250 4 C s 126 -7.165794 5 C s
130 6.220035 5 C s 101 -6.039920 4 C s
275 -4.662419 10 O s 157 4.405798 6 C py
214 -4.196419 8 N px 185 3.993084 7 C px
Vector 164 Occ=0.000000D+00 E= 1.096058D+00
MO Center= 7.8D-01, -6.0D-01, 1.7D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -9.111340 10 O s 72 8.502712 3 C s
217 5.760859 8 N s 132 -5.439668 5 C py
130 -5.242064 5 C s 39 -4.481760 2 C s
219 -3.785340 8 N py 246 3.765349 9 O s
159 -3.727732 6 C s 220 3.463582 8 N pz
Vector 165 Occ=0.000000D+00 E= 1.109039D+00
MO Center= -4.4D-01, 3.2D-01, 2.5D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 19.149285 7 C s 72 11.167110 3 C s
126 10.318899 5 C s 217 -9.992347 8 N s
155 -9.464268 6 C s 39 -8.896937 2 C s
186 8.877123 7 C py 101 8.628371 4 C s
157 -8.617217 6 C py 97 -8.500683 4 C s
Vector 166 Occ=0.000000D+00 E= 1.115583D+00
MO Center= -3.8D-03, 4.3D-01, 6.1D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.096111 5 C s 101 -8.907666 4 C s
43 8.526080 2 C s 73 4.957787 3 C px
39 -4.488598 2 C s 45 4.324987 2 C py
155 -3.783520 6 C s 68 3.674652 3 C s
157 -3.633381 6 C py 128 -3.496237 5 C py
Vector 167 Occ=0.000000D+00 E= 1.127534D+00
MO Center= -1.0D-01, -3.6D-02, -5.7D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 20.812327 7 C s 68 13.619865 3 C s
155 -12.276457 6 C s 39 -11.257554 2 C s
97 -8.303295 4 C s 156 7.787176 6 C px
127 -6.646302 5 C px 126 6.247108 5 C s
217 -6.171374 8 N s 186 6.041936 7 C py
Vector 168 Occ=0.000000D+00 E= 1.132788D+00
MO Center= 3.4D-01, 4.6D-01, -1.4D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -12.892278 4 C s 43 12.059390 2 C s
97 -11.858307 4 C s 68 10.553450 3 C s
217 -8.188009 8 N s 73 6.899531 3 C px
45 5.817584 2 C py 99 5.746851 4 C py
128 5.372704 5 C py 102 4.961019 4 C px
Vector 169 Occ=0.000000D+00 E= 1.150402D+00
MO Center= -2.6D-01, -2.7D-04, -1.2D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.641017 4 C s 184 -11.145684 7 C s
155 7.513182 6 C s 101 -6.212014 4 C s
43 5.932074 2 C s 39 -5.887972 2 C s
185 -5.659536 7 C px 69 -4.888314 3 C px
68 -4.406572 3 C s 10 4.125559 1 O s
Vector 170 Occ=0.000000D+00 E= 1.155881D+00
MO Center= 2.3D-01, -2.4D-01, 1.9D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.119818 7 C s 126 12.758117 5 C s
39 -11.871387 2 C s 217 11.627253 8 N s
97 -10.979929 4 C s 155 -10.500515 6 C s
72 9.961142 3 C s 246 -9.547329 9 O s
130 -7.949663 5 C s 40 -7.546042 2 C px
Vector 171 Occ=0.000000D+00 E= 1.163789D+00
MO Center= -5.3D-01, 2.2D-01, 2.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 14.022923 3 C s 184 12.613090 7 C s
97 -11.202286 4 C s 155 -7.948592 6 C s
101 7.039567 4 C s 40 -6.950894 2 C px
43 -5.648181 2 C s 70 -5.429280 3 C py
156 4.589210 6 C px 186 4.338755 7 C py
Vector 172 Occ=0.000000D+00 E= 1.181731D+00
MO Center= -6.5D-01, 5.5D-01, 4.5D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 11.003662 2 C px 68 -9.161972 3 C s
10 8.905311 1 O s 72 -8.277534 3 C s
126 -8.066206 5 C s 101 -7.483891 4 C s
97 7.011400 4 C s 70 6.401913 3 C py
300 5.442965 11 O s 130 5.347353 5 C s
Vector 173 Occ=0.000000D+00 E= 1.190289D+00
MO Center= -1.9D-01, 1.3D+00, -5.8D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 20.037514 3 C s 155 -12.669514 6 C s
97 -10.180352 4 C s 184 8.925481 7 C s
39 -6.957792 2 C s 98 6.849755 4 C px
157 -5.775514 6 C py 69 5.099975 3 C px
70 -5.042696 3 C py 127 -4.907584 5 C px
Vector 174 Occ=0.000000D+00 E= 1.207423D+00
MO Center= 4.3D-01, -4.4D-01, -1.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.433251 10 O s 217 -8.520047 8 N s
126 -7.901416 5 C s 97 7.421683 4 C s
39 6.778326 2 C s 68 -6.603224 3 C s
155 5.099202 6 C s 127 4.943017 5 C px
219 4.834310 8 N py 99 -4.541335 4 C py
Vector 175 Occ=0.000000D+00 E= 1.209968D+00
MO Center= -2.7D-01, -2.2D-01, 6.9D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.530089 5 C s 275 11.070233 10 O s
72 -10.621675 3 C s 68 7.130421 3 C s
130 6.883173 5 C s 246 -6.543733 9 O s
132 6.279470 5 C py 217 -6.160920 8 N s
156 -5.881652 6 C px 127 -5.581368 5 C px
Vector 176 Occ=0.000000D+00 E= 1.222389D+00
MO Center= 6.2D-01, 1.2D-01, -1.0D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.923121 2 C s 217 -9.766238 8 N s
101 7.924210 4 C s 43 -6.325952 2 C s
184 -5.943462 7 C s 213 5.469299 8 N s
275 4.685242 10 O s 242 -4.535437 9 O s
271 -4.521737 10 O s 73 -4.332428 3 C px
Vector 177 Occ=0.000000D+00 E= 1.234591D+00
MO Center= 5.8D-01, -6.8D-01, -1.9D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 16.824263 9 O s 217 -15.555417 8 N s
126 14.851048 5 C s 39 -11.668012 2 C s
184 9.056336 7 C s 218 -9.057967 8 N px
155 -7.131790 6 C s 242 -7.049931 9 O s
160 6.900641 6 C px 157 -6.688690 6 C py
Vector 178 Occ=0.000000D+00 E= 1.238171D+00
MO Center= -7.3D-02, -1.8D-01, 2.8D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 14.848388 7 C s 39 -10.859373 2 C s
155 -8.618752 6 C s 40 -8.155585 2 C px
68 7.206457 3 C s 10 -6.192146 1 O s
43 -5.357392 2 C s 102 -5.207143 4 C px
72 -4.955992 3 C s 185 4.754453 7 C px
Vector 179 Occ=0.000000D+00 E= 1.263620D+00
MO Center= 3.9D-01, -6.6D-01, -1.7D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 12.195006 10 O s 72 -10.744320 3 C s
271 -8.571299 10 O s 39 8.199220 2 C s
246 -8.182827 9 O s 132 7.793214 5 C py
126 -7.709633 5 C s 242 7.558510 9 O s
184 6.433943 7 C s 130 6.277220 5 C s
Vector 180 Occ=0.000000D+00 E= 1.271262D+00
MO Center= -2.6D-01, 9.0D-01, 7.2D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 18.742387 3 C s 155 -17.013172 6 C s
43 -14.280779 2 C s 98 13.065322 4 C px
101 12.783436 4 C s 97 -12.012141 4 C s
69 11.399762 3 C px 72 -9.829759 3 C s
73 -9.372534 3 C px 127 -9.193401 5 C px
Vector 181 Occ=0.000000D+00 E= 1.277382D+00
MO Center= 4.7D-01, -3.6D-01, 4.3D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 22.709368 2 C s 97 17.390228 4 C s
68 -16.970639 3 C s 184 -15.147558 7 C s
127 12.391098 5 C px 155 10.946099 6 C s
126 -10.596468 5 C s 99 -8.828582 4 C py
186 -8.737218 7 C py 157 8.387340 6 C py
Vector 182 Occ=0.000000D+00 E= 1.290313D+00
MO Center= -2.4D-01, 6.1D-02, 2.2D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.484141 4 C s 69 -7.601495 3 C px
155 -7.291026 6 C s 217 6.106054 8 N s
41 -5.743570 2 C py 101 -5.164810 4 C s
43 5.126010 2 C s 102 4.672194 4 C px
213 -4.692831 8 N s 74 4.436212 3 C py
Vector 183 Occ=0.000000D+00 E= 1.299785D+00
MO Center= -7.0D-01, 2.9D-01, 7.1D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.582202 6 C s 184 9.804513 7 C s
72 -9.442165 3 C s 217 -9.114093 8 N s
68 -8.701947 3 C s 41 8.024565 2 C py
126 -6.974797 5 C s 130 6.172452 5 C s
97 6.116531 4 C s 39 -6.047169 2 C s
Vector 184 Occ=0.000000D+00 E= 1.318560D+00
MO Center= -5.3D-01, 3.1D-01, 9.0D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.653237 3 C s 39 -12.905939 2 C s
97 -12.411312 4 C s 126 9.805533 5 C s
70 -5.252958 3 C py 99 5.209414 4 C py
40 -5.072269 2 C px 127 -5.003219 5 C px
10 -4.485094 1 O s 155 4.400551 6 C s
Vector 185 Occ=0.000000D+00 E= 1.330199D+00
MO Center= -5.8D-02, 3.9D-01, 6.3D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.789386 6 C s 184 -12.761576 7 C s
97 -11.209846 4 C s 68 10.874221 3 C s
156 -6.359082 6 C px 185 -4.827718 7 C px
217 -4.743347 8 N s 126 4.399673 5 C s
98 4.155767 4 C px 151 -3.754128 6 C s
Vector 186 Occ=0.000000D+00 E= 1.347643D+00
MO Center= -5.3D-01, 8.7D-01, 8.2D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.169614 6 C s 184 -7.237011 7 C s
126 -5.944710 5 C s 39 5.668747 2 C s
186 -4.706051 7 C py 40 3.992278 2 C px
10 3.680759 1 O s 157 3.529070 6 C py
72 -3.360125 3 C s 68 -3.180224 3 C s
Vector 187 Occ=0.000000D+00 E= 1.354473D+00
MO Center= 1.7D-01, 1.2D+00, 2.3D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 21.845101 7 C s 155 -14.338667 6 C s
127 -9.572743 5 C px 97 -9.476830 4 C s
156 8.719461 6 C px 39 -8.438319 2 C s
157 -7.449579 6 C py 300 6.436946 11 O s
40 -6.381864 2 C px 185 6.253508 7 C px
Vector 188 Occ=0.000000D+00 E= 1.368226D+00
MO Center= -4.4D-01, 1.4D+00, 7.7D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.589376 5 C s 68 -9.578247 3 C s
155 -8.204083 6 C s 98 -6.640093 4 C px
69 -6.295025 3 C px 41 -5.646689 2 C py
99 5.240162 4 C py 74 -4.764307 3 C py
128 4.294104 5 C py 70 -3.683976 3 C py
Vector 189 Occ=0.000000D+00 E= 1.380205D+00
MO Center= -9.8D-01, 9.0D-01, 1.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 14.089699 6 C px 128 12.533927 5 C py
185 9.478507 7 C px 39 -9.039247 2 C s
184 8.382398 7 C s 126 -6.807770 5 C s
98 -6.302075 4 C px 41 -6.261649 2 C py
70 -6.038565 3 C py 157 5.782824 6 C py
Vector 190 Occ=0.000000D+00 E= 1.400276D+00
MO Center= -8.8D-02, 3.7D-01, 2.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 24.177563 5 C s 39 13.451147 2 C s
97 -12.986811 4 C s 155 -11.923036 6 C s
127 -9.839711 5 C px 101 7.372521 4 C s
300 7.159493 11 O s 72 6.555840 3 C s
184 -6.106425 7 C s 157 -5.925910 6 C py
Vector 191 Occ=0.000000D+00 E= 1.404108D+00
MO Center= 3.6D-01, 7.1D-01, -1.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.912540 4 C s 127 9.195970 5 C px
126 -8.384069 5 C s 72 -8.070835 3 C s
155 7.954042 6 C s 300 -7.235923 11 O s
130 6.199222 5 C s 157 5.498099 6 C py
102 -4.639366 4 C px 304 -4.583048 11 O s
Vector 192 Occ=0.000000D+00 E= 1.410849D+00
MO Center= -1.6D-01, 6.1D-01, 6.2D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.973221 2 C s 72 -9.961939 3 C s
130 9.293738 5 C s 43 -9.139790 2 C s
102 -8.923447 4 C px 184 -8.481249 7 C s
73 -7.601628 3 C px 155 7.543234 6 C s
101 7.106869 4 C s 132 6.025447 5 C py
Vector 193 Occ=0.000000D+00 E= 1.421790D+00
MO Center= -1.2D+00, 4.6D-01, 1.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.085423 3 C s 41 -12.202287 2 C py
185 10.525412 7 C px 157 8.454520 6 C py
128 8.162132 5 C py 156 7.470007 6 C px
97 -7.409992 4 C s 70 -7.139222 3 C py
10 -6.334303 1 O s 72 5.562014 3 C s
Vector 194 Occ=0.000000D+00 E= 1.446865D+00
MO Center= -2.4D-01, 6.5D-01, 7.5D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 24.223634 2 C s 184 -21.812934 7 C s
155 21.622658 6 C s 97 20.860943 4 C s
68 -20.351725 3 C s 126 -19.935571 5 C s
72 11.298282 3 C s 43 10.180332 2 C s
102 8.731665 4 C px 186 -8.318591 7 C py
Vector 195 Occ=0.000000D+00 E= 1.460430D+00
MO Center= 1.4D-01, -3.2D-01, 2.7D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 21.607381 6 C s 39 17.126079 2 C s
184 -15.644456 7 C s 126 -12.935384 5 C s
68 -12.753449 3 C s 97 12.353549 4 C s
186 -6.226394 7 C py 40 5.956531 2 C px
127 5.706345 5 C px 98 -4.745486 4 C px
Vector 196 Occ=0.000000D+00 E= 1.467549D+00
MO Center= -2.9D-01, 4.8D-01, 6.2D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 28.833968 7 C s 155 -22.063987 6 C s
126 19.882719 5 C s 68 17.238527 3 C s
97 -16.986614 4 C s 43 15.822751 2 C s
101 -15.103995 4 C s 39 -14.525912 2 C s
102 11.731069 4 C px 156 11.721991 6 C px
Vector 197 Occ=0.000000D+00 E= 1.485233D+00
MO Center= 4.6D-01, 1.3D+00, -9.4D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 24.850865 4 C s 68 -18.937823 3 C s
39 16.484083 2 C s 126 -15.846623 5 C s
155 14.798388 6 C s 184 -13.965005 7 C s
156 -6.851760 6 C px 127 6.399624 5 C px
185 -5.256564 7 C px 40 4.982292 2 C px
Vector 198 Occ=0.000000D+00 E= 1.515369D+00
MO Center= -1.2D-01, 4.6D-01, 4.4D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.403852 5 C s 157 -7.342097 6 C py
213 -5.375691 8 N s 73 -5.164312 3 C px
130 4.646340 5 C s 72 -4.308003 3 C s
127 -4.098592 5 C px 41 3.716200 2 C py
70 3.572785 3 C py 43 -3.368961 2 C s
Vector 199 Occ=0.000000D+00 E= 1.540774D+00
MO Center= 2.2D-01, -6.9D-01, -3.7D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.608022 3 C s 97 -6.521965 4 C s
43 -6.157086 2 C s 185 4.813090 7 C px
102 -4.788214 4 C px 41 -4.660773 2 C py
73 -4.458344 3 C px 101 3.874025 4 C s
190 3.846794 7 C py 45 -3.729956 2 C py
Vector 200 Occ=0.000000D+00 E= 1.563243D+00
MO Center= 5.4D-02, -7.3D-01, -2.9D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -12.720117 8 N s 126 12.447932 5 C s
155 -11.647768 6 C s 157 -10.303454 6 C py
97 -9.810336 4 C s 127 -8.874377 5 C px
184 7.754140 7 C s 156 6.870631 6 C px
68 6.053219 3 C s 101 5.316948 4 C s
Vector 201 Occ=0.000000D+00 E= 1.611409D+00
MO Center= -3.7D-01, -1.2D-01, 8.1D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.472976 7 C s 101 -5.388592 4 C s
43 5.229680 2 C s 73 4.059061 3 C px
97 -4.024400 4 C s 213 -3.151193 8 N s
156 3.081860 6 C px 45 2.707458 2 C py
351 -2.587836 15 H s 190 -2.480234 7 C py
Vector 202 Occ=0.000000D+00 E= 1.639457D+00
MO Center= 2.8D-01, -3.2D-01, 6.8D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.365490 3 C s 102 3.580040 4 C px
132 -3.389786 5 C py 130 -3.110189 5 C s
43 3.049627 2 C s 184 2.995621 7 C s
39 -2.923724 2 C s 73 2.773947 3 C px
97 2.694322 4 C s 215 2.468610 8 N py
Vector 203 Occ=0.000000D+00 E= 1.654333D+00
MO Center= -3.9D-02, -4.0D-01, -2.4D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.014460 4 C s 126 -5.752542 5 C s
184 -5.633198 7 C s 68 -5.464383 3 C s
157 5.454894 6 C py 69 -4.017670 3 C px
127 3.858421 5 C px 39 3.771782 2 C s
98 -3.769644 4 C px 213 3.542178 8 N s
Vector 204 Occ=0.000000D+00 E= 1.705640D+00
MO Center= 1.1D+00, -3.4D-01, -1.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.522817 8 N s 157 5.372169 6 C py
215 5.376844 8 N py 155 -4.631489 6 C s
68 4.565955 3 C s 97 -3.452834 4 C s
214 -3.351877 8 N px 39 -3.134161 2 C s
40 -2.496193 2 C px 72 2.104079 3 C s
Vector 205 Occ=0.000000D+00 E= 1.739562D+00
MO Center= 5.0D-01, -1.0D+00, -1.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.274095 7 C s 156 6.087017 6 C px
155 -4.453737 6 C s 214 -4.328337 8 N px
39 -3.847439 2 C s 242 3.394172 9 O s
271 -3.301277 10 O s 185 2.918927 7 C px
216 2.616078 8 N pz 40 -2.297674 2 C px
Vector 206 Occ=0.000000D+00 E= 1.752105D+00
MO Center= -6.9D-01, 1.9D-01, 3.8D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 6.628862 6 C py 213 5.154321 8 N s
184 -4.760413 7 C s 215 4.768411 8 N py
126 -4.078408 5 C s 72 3.920473 3 C s
156 -3.928627 6 C px 127 3.318747 5 C px
132 -2.596564 5 C py 101 2.517077 4 C s
Vector 207 Occ=0.000000D+00 E= 1.757279D+00
MO Center= -1.5D-01, -2.0D-01, 1.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.802904 5 C s 97 -3.617007 4 C s
157 -2.960011 6 C py 214 2.865741 8 N px
127 -2.668387 5 C px 242 -2.427367 9 O s
155 -2.286249 6 C s 271 2.049087 10 O s
72 -1.991374 3 C s 216 -1.899517 8 N pz
Vector 208 Occ=0.000000D+00 E= 1.800338D+00
MO Center= 7.4D-01, -9.6D-01, -1.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 16.014460 8 N s 217 -8.927623 8 N s
157 4.778654 6 C py 209 -3.464506 8 N s
126 -3.307838 5 C s 215 2.968633 8 N py
102 2.829501 4 C px 232 -2.789493 8 N dzz
72 2.711206 3 C s 43 2.690045 2 C s
Vector 209 Occ=0.000000D+00 E= 1.863723D+00
MO Center= -1.4D-01, 1.4D+00, 9.3D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.698508 3 C s 98 5.289538 4 C px
97 -4.874007 4 C s 112 4.749117 4 C dxy
69 4.616553 3 C px 83 4.603169 3 C dxy
43 -3.142660 2 C s 156 -3.107420 6 C px
101 3.071344 4 C s 128 -2.786303 5 C py
Vector 210 Occ=0.000000D+00 E= 1.873238D+00
MO Center= 5.7D-03, 4.4D-01, 5.8D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.453308 8 N s 43 1.770891 2 C s
144 1.743766 5 C dyz 156 1.716710 6 C px
185 1.667497 7 C px 171 1.560404 6 C dxz
217 -1.565563 8 N s 57 -1.537949 2 C dyz
209 -1.524677 8 N s 97 1.471284 4 C s
Vector 211 Occ=0.000000D+00 E= 1.883427D+00
MO Center= 3.9D-02, 1.8D-01, 6.5D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.835708 3 C s 184 4.566995 7 C s
155 -3.534917 6 C s 56 -2.926113 2 C dyy
101 2.887822 4 C s 130 -2.773837 5 C s
132 -2.733163 5 C py 68 2.586033 3 C s
156 2.453623 6 C px 40 -2.326784 2 C px
Vector 212 Occ=0.000000D+00 E= 1.907969D+00
MO Center= -2.9D-01, 3.1D-01, -7.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.447972 4 C s 68 -4.405188 3 C s
127 4.257087 5 C px 126 -4.159985 5 C s
157 3.771047 6 C py 155 3.724212 6 C s
213 -3.341313 8 N s 39 3.236043 2 C s
143 -2.940947 5 C dyy 184 -2.783281 7 C s
Vector 213 Occ=0.000000D+00 E= 1.918033D+00
MO Center= -1.0D+00, 4.0D-01, 1.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.805565 4 C s 68 -7.841848 3 C s
184 -7.129639 7 C s 155 6.497867 6 C s
127 6.445492 5 C px 126 -5.869648 5 C s
39 5.807344 2 C s 40 4.945963 2 C px
56 4.725786 2 C dyy 157 4.584276 6 C py
Vector 214 Occ=0.000000D+00 E= 1.941267D+00
MO Center= -3.4D-01, 2.2D-03, 1.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.151171 6 C s 128 2.004568 5 C py
69 -1.895793 3 C px 68 -1.877120 3 C s
198 1.843208 7 C dxx 98 -1.829552 4 C px
199 1.752758 7 C dxy 56 -1.672187 2 C dyy
97 1.571534 4 C s 156 1.537607 6 C px
Vector 215 Occ=0.000000D+00 E= 1.968976D+00
MO Center= -4.3D-02, -5.0D-01, -6.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.985083 7 C s 97 -7.306985 4 C s
155 -6.959359 6 C s 68 6.918092 3 C s
156 6.110394 6 C px 40 -5.808838 2 C px
39 -4.748891 2 C s 185 4.565758 7 C px
127 -3.771182 5 C px 201 3.216683 7 C dyy
Vector 216 Occ=0.000000D+00 E= 2.031116D+00
MO Center= -7.4D-01, 4.7D-01, 1.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -6.989699 7 C s 39 6.445459 2 C s
213 6.126646 8 N s 101 -5.399788 4 C s
43 5.216719 2 C s 156 -5.166649 6 C px
127 4.707779 5 C px 155 4.691355 6 C s
53 -4.498953 2 C dxx 97 3.902752 4 C s
Vector 217 Occ=0.000000D+00 E= 2.066576D+00
MO Center= 8.7D-01, -1.1D+00, -1.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.783793 4 C s 157 -2.687636 6 C py
72 2.583590 3 C s 213 -2.423208 8 N s
126 2.342471 5 C s 156 -2.345136 6 C px
128 -2.274100 5 C py 43 -2.144970 2 C s
184 -1.992403 7 C s 142 -1.684879 5 C dxz
Vector 218 Occ=0.000000D+00 E= 2.120329D+00
MO Center= -1.3D-01, 4.1D-01, 6.8D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.674395 3 C s 213 6.106529 8 N s
102 5.575907 4 C px 199 5.253144 7 C dxy
170 4.941528 6 C dxy 130 -4.773400 5 C s
331 4.780261 13 H s 85 -4.709383 3 C dyy
351 -4.642181 15 H s 64 -4.554161 3 C s
Vector 219 Occ=0.000000D+00 E= 2.166791D+00
MO Center= 2.5D-01, -4.2D-01, -3.5D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 6.638989 4 C dxy 341 -6.586027 14 H s
331 6.236263 13 H s 83 6.199887 3 C dxy
10 -5.355295 1 O s 140 -5.090587 5 C dxx
114 5.057313 4 C dyy 85 -4.747496 3 C dyy
351 4.643704 15 H s 199 -4.529413 7 C dxy
Vector 220 Occ=0.000000D+00 E= 2.192736D+00
MO Center= 8.7D-01, -1.4D+00, -1.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.621994 8 N s 72 -3.086684 3 C s
232 -3.095488 8 N dzz 130 2.939147 5 C s
43 -2.873895 2 C s 73 -2.672810 3 C px
230 -2.596968 8 N dyy 101 2.497781 4 C s
209 -2.509886 8 N s 102 -2.440895 4 C px
Vector 221 Occ=0.000000D+00 E= 2.252505D+00
MO Center= -1.6D+00, 2.8D-01, 2.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.108685 3 C s 321 -5.936798 12 H s
43 5.503161 2 C s 10 5.424623 1 O s
130 -5.354471 5 C s 73 5.284191 3 C px
39 -4.621714 2 C s 102 4.538341 4 C px
101 -4.393124 4 C s 12 4.158904 1 O py
Vector 222 Occ=0.000000D+00 E= 2.271949D+00
MO Center= 1.2D+00, 4.3D-01, -1.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 11.077698 11 O s 72 -7.828435 3 C s
361 -7.152065 16 H s 68 5.918586 3 C s
302 5.263135 11 O py 130 5.163579 5 C s
132 4.939780 5 C py 213 -4.948969 8 N s
39 -4.831277 2 C s 155 -4.489268 6 C s
Vector 223 Occ=0.000000D+00 E= 2.302467D+00
MO Center= 4.2D-01, -8.4D-02, -7.7D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 -4.599057 11 O s 127 4.417239 5 C px
170 3.923018 6 C dxy 155 3.787723 6 C s
72 3.108924 3 C s 101 3.001172 4 C s
199 2.848877 7 C dxy 301 2.622674 11 O px
97 2.489162 4 C s 43 -2.180266 2 C s
Vector 224 Occ=0.000000D+00 E= 2.349555D+00
MO Center= -5.7D-01, 6.0D-01, 8.4D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.593729 1 O s 300 -8.514388 11 O s
97 5.308210 4 C s 53 -5.065272 2 C dxx
184 -5.000955 7 C s 140 4.944221 5 C dxx
127 4.882543 5 C px 155 4.849457 6 C s
40 4.715262 2 C px 68 -4.573179 3 C s
Vector 225 Occ=0.000000D+00 E= 2.397350D+00
MO Center= -6.3D-01, 5.9D-01, 1.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.903084 1 O s 101 -7.783562 4 C s
126 7.230293 5 C s 43 6.495266 2 C s
213 -5.194529 8 N s 157 -5.132247 6 C py
53 -4.763578 2 C dxx 127 -4.505218 5 C px
72 -4.071676 3 C s 140 -4.064697 5 C dxx
Vector 226 Occ=0.000000D+00 E= 2.430542D+00
MO Center= 1.4D+00, -1.8D+00, -3.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.380216 9 O s 217 6.079581 8 N s
213 -5.353081 8 N s 271 4.549443 10 O s
155 -3.651114 6 C s 243 -3.318827 9 O px
215 2.687089 8 N py 214 -2.609147 8 N px
245 2.235903 9 O pz 10 -2.197440 1 O s
Vector 227 Occ=0.000000D+00 E= 2.436860D+00
MO Center= -2.6D-01, -4.1D-01, 1.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.554894 3 C s 83 5.548093 3 C dxy
112 5.561345 4 C dxy 331 5.179708 13 H s
271 4.802179 10 O s 341 -4.587812 14 H s
97 -4.379556 4 C s 242 -4.311706 9 O s
126 4.064345 5 C s 85 -3.867084 3 C dyy
Vector 228 Occ=0.000000D+00 E= 2.459279D+00
MO Center= 5.1D-02, 1.4D-02, 4.9D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -8.934826 3 C s 39 8.205502 2 C s
130 6.575994 5 C s 83 -6.519387 3 C dxy
112 -6.247952 4 C dxy 68 -6.070662 3 C s
199 5.752639 7 C dxy 97 5.686754 4 C s
126 -5.550498 5 C s 331 -5.187350 13 H s
Vector 229 Occ=0.000000D+00 E= 2.468368D+00
MO Center= 5.8D-01, 6.7D-01, -3.5D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 -7.030164 11 O s 97 6.492060 4 C s
68 -5.290242 3 C s 341 4.370160 14 H s
127 4.344609 5 C px 331 -4.088228 13 H s
112 -4.056979 4 C dxy 141 -3.999573 5 C dxy
114 -3.894629 4 C dyy 83 -3.778188 3 C dxy
Vector 230 Occ=0.000000D+00 E= 2.506252D+00
MO Center= 4.3D-01, -6.1D-01, -3.5D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.163829 4 C s 72 6.542687 3 C s
43 -6.346958 2 C s 130 -4.293448 5 C s
45 -3.904941 2 C py 271 3.864460 10 O s
132 -3.487741 5 C py 159 -3.287471 6 C s
199 -3.276007 7 C dxy 242 -3.282624 9 O s
Vector 231 Occ=0.000000D+00 E= 2.525663D+00
MO Center= -4.5D-01, 6.9D-01, 9.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.675658 3 C s 101 4.240968 4 C s
130 -3.150087 5 C s 43 -3.063714 2 C s
199 -2.824072 7 C dxy 132 -2.509338 5 C py
170 -2.371481 6 C dxy 351 2.238452 15 H s
45 -2.211243 2 C py 159 -2.016017 6 C s
Vector 232 Occ=0.000000D+00 E= 2.599487D+00
MO Center= 1.1D+00, -1.7D+00, -2.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.167662 8 N s 300 -3.846557 11 O s
155 3.423164 6 C s 157 3.415980 6 C py
126 -3.080856 5 C s 127 2.925670 5 C px
169 -2.845685 6 C dxx 228 2.726729 8 N dxy
184 -2.588542 7 C s 275 -2.567870 10 O s
Vector 233 Occ=0.000000D+00 E= 2.658375D+00
MO Center= -2.3D+00, 9.4D-01, 3.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -3.566411 3 C s 68 3.508049 3 C s
39 3.040807 2 C s 130 3.036535 5 C s
14 -2.973132 1 O s 199 -2.387416 7 C dxy
351 2.115698 15 H s 44 -2.094999 2 C px
101 -2.026427 4 C s 11 -2.004014 1 O px
Vector 234 Occ=0.000000D+00 E= 2.684152D+00
MO Center= 1.2D+00, 9.1D-01, -1.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.609236 5 C s 185 -2.893541 7 C px
156 -2.827270 6 C px 128 -2.755766 5 C py
157 -2.558318 6 C py 97 2.326818 4 C s
304 -2.244848 11 O s 141 2.171912 5 C dxy
131 2.128693 5 C px 184 -2.130630 7 C s
Vector 235 Occ=0.000000D+00 E= 2.710351D+00
MO Center= -7.8D-01, 1.5D+00, 1.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.359122 3 C s 184 1.127660 7 C s
97 -1.120972 4 C s 67 1.108978 3 C pz
155 -0.935399 6 C s 63 -0.817216 3 C pz
39 -0.795578 2 C s 96 0.776112 4 C pz
351 0.745613 15 H s 199 -0.710304 7 C dxy
Vector 236 Occ=0.000000D+00 E= 2.738851D+00
MO Center= -6.6D-01, 1.2D+00, 1.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.488350 5 C s 213 -1.391942 8 N s
157 -1.146371 6 C py 96 1.083841 4 C pz
39 -0.900049 2 C s 185 -0.895850 7 C px
38 -0.833937 2 C pz 67 -0.827323 3 C pz
92 -0.774371 4 C pz 72 0.743087 3 C s
Vector 237 Occ=0.000000D+00 E= 2.782699D+00
MO Center= 1.2D-01, 3.4D-01, -1.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.082975 8 N s 213 1.795180 8 N s
72 1.783019 3 C s 246 -1.640279 9 O s
125 1.380716 5 C pz 130 -1.225814 5 C s
300 -1.188830 11 O s 183 -1.051539 7 C pz
160 -1.042763 6 C px 121 -0.953920 5 C pz
Vector 238 Occ=0.000000D+00 E= 2.806515D+00
MO Center= -4.1D-01, 5.9D-01, 7.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.768881 3 C s 101 3.272343 4 C s
130 -2.848519 5 C s 132 -2.497023 5 C py
331 2.432391 13 H s 341 2.177854 14 H s
300 -1.824756 11 O s 40 -1.770512 2 C px
68 1.679282 3 C s 159 -1.653608 6 C s
Vector 239 Occ=0.000000D+00 E= 2.839166D+00
MO Center= -2.5D-01, 1.5D+00, 5.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.169101 5 C s 184 -3.545913 7 C s
341 -3.553342 14 H s 40 3.420603 2 C px
331 -3.253676 13 H s 127 -3.175058 5 C px
39 3.037585 2 C s 155 -2.831051 6 C s
128 -2.551111 5 C py 68 -2.370716 3 C s
Vector 240 Occ=0.000000D+00 E= 2.916126D+00
MO Center= -4.5D-01, 9.6D-01, 6.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.549448 4 C s 72 2.528406 3 C s
184 2.230698 7 C s 126 -1.886858 5 C s
43 -1.736836 2 C s 39 -1.457202 2 C s
132 -1.428369 5 C py 156 1.433870 6 C px
130 -1.361668 5 C s 218 -1.295457 8 N px
Vector 241 Occ=0.000000D+00 E= 2.935337D+00
MO Center= -7.9D-01, 1.4D-01, 1.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.103615 7 C s 186 5.489029 7 C py
155 -5.154157 6 C s 97 4.531202 4 C s
157 -4.532544 6 C py 351 4.498179 15 H s
68 -3.658217 3 C s 213 -3.419685 8 N s
331 -2.929792 13 H s 275 -2.915118 10 O s
Vector 242 Occ=0.000000D+00 E= 3.000305D+00
MO Center= -4.7D-01, 7.4D-01, 8.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.558484 8 N s 246 -2.141231 9 O s
213 2.108479 8 N s 275 -1.669562 10 O s
72 1.573312 3 C s 155 -1.449341 6 C s
130 -1.373104 5 C s 39 1.109202 2 C s
159 -1.060880 6 C s 300 -0.877826 11 O s
Vector 243 Occ=0.000000D+00 E= 3.012851D+00
MO Center= -3.8D-01, 8.3D-01, 6.0D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.151160 8 N s 125 0.837885 5 C pz
101 -0.803667 4 C s 86 -0.752109 3 C dyz
96 -0.732685 4 C pz 213 0.718859 8 N s
275 -0.679573 10 O s 67 0.640201 3 C pz
72 -0.633537 3 C s 46 -0.629948 2 C pz
Vector 244 Occ=0.000000D+00 E= 3.037132D+00
MO Center= -3.0D-01, 8.0D-01, 4.3D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.606422 5 C s 72 1.508584 3 C s
217 -1.512143 8 N s 213 -1.438576 8 N s
157 -1.156608 6 C py 101 1.103103 4 C s
246 1.000858 9 O s 127 -0.980618 5 C px
130 -0.966490 5 C s 132 -0.956116 5 C py
Vector 245 Occ=0.000000D+00 E= 3.088207D+00
MO Center= -1.2D+00, 7.6D-01, 1.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.884274 1 O s 300 5.992141 11 O s
126 4.639277 5 C s 157 -3.866227 6 C py
14 -3.532782 1 O s 101 -3.431482 4 C s
43 3.254474 2 C s 213 -3.265795 8 N s
127 -3.110139 5 C px 155 -2.903124 6 C s
Vector 246 Occ=0.000000D+00 E= 3.147153D+00
MO Center= 8.8D-01, -1.3D+00, -2.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.869044 8 N s 246 -7.710960 9 O s
242 7.640530 9 O s 271 5.140635 10 O s
275 -4.440869 10 O s 161 3.414562 6 C py
155 3.010060 6 C s 160 -2.739393 6 C px
157 2.373439 6 C py 351 -2.342753 15 H s
Vector 247 Occ=0.000000D+00 E= 3.165490D+00
MO Center= -3.7D-01, 1.1D+00, 7.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 -2.898071 11 O s 246 2.785039 9 O s
217 -2.504612 8 N s 68 2.231201 3 C s
155 2.007765 6 C s 242 -1.978624 9 O s
10 -1.881711 1 O s 97 1.555054 4 C s
40 -1.396275 2 C px 218 -1.303202 8 N px
Vector 248 Occ=0.000000D+00 E= 3.170538D+00
MO Center= 6.6D-01, -8.9D-01, -6.3D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.938233 10 O s 246 -8.661750 9 O s
271 -7.584347 10 O s 242 6.982822 9 O s
97 6.889154 4 C s 300 -5.868310 11 O s
155 4.991232 6 C s 218 4.825668 8 N px
184 -4.774189 7 C s 68 -4.319185 3 C s
Vector 249 Occ=0.000000D+00 E= 3.178615D+00
MO Center= 1.4D-01, -4.1D-02, 8.9D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.897484 7 C s 300 9.155267 11 O s
68 8.810411 3 C s 97 -8.685759 4 C s
155 -7.564450 6 C s 275 7.342128 10 O s
271 -6.447441 10 O s 10 -5.660065 1 O s
127 -5.128660 5 C px 126 4.853717 5 C s
Vector 250 Occ=0.000000D+00 E= 3.212744D+00
MO Center= -2.0D-01, 5.5D-01, -5.1D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.768582 9 O s 242 -5.346488 9 O s
10 4.869520 1 O s 275 -3.383272 10 O s
300 3.389497 11 O s 217 -3.217666 8 N s
218 -3.028134 8 N px 126 2.932650 5 C s
43 2.616304 2 C s 40 2.397899 2 C px
Vector 251 Occ=0.000000D+00 E= 3.215810D+00
MO Center= -5.7D-01, 6.2D-01, 9.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.478529 10 O s 246 -3.896934 9 O s
126 -2.626190 5 C s 300 -2.599354 11 O s
218 2.396934 8 N px 271 -2.354034 10 O s
242 2.245788 9 O s 220 -1.734148 8 N pz
127 1.712571 5 C px 72 -1.453810 3 C s
Vector 252 Occ=0.000000D+00 E= 3.242032D+00
MO Center= -4.4D-01, 2.9D-01, 7.3D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.084948 3 C s 130 -5.690549 5 C s
102 4.781079 4 C px 73 3.866467 3 C px
132 -3.879344 5 C py 43 3.275172 2 C s
103 -2.745894 4 C py 44 -2.581995 2 C px
159 -2.281907 6 C s 14 -2.086410 1 O s
Vector 253 Occ=0.000000D+00 E= 3.243779D+00
MO Center= -4.0D-01, 9.8D-01, 6.1D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.207330 3 C s 184 2.291522 7 C s
130 -2.267163 5 C s 102 1.916903 4 C px
97 -1.891495 4 C s 43 1.826796 2 C s
73 1.751241 3 C px 155 -1.736935 6 C s
103 -1.615584 4 C py 101 -1.265860 4 C s
Vector 254 Occ=0.000000D+00 E= 3.257821D+00
MO Center= 1.3D-01, 8.3D-01, 7.3D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.867764 3 C s 300 4.146409 11 O s
101 3.906373 4 C s 97 -3.530501 4 C s
155 -3.531689 6 C s 43 -3.477034 2 C s
40 -2.863422 2 C px 184 2.861981 7 C s
103 2.779033 4 C py 74 -2.492109 3 C py
Vector 255 Occ=0.000000D+00 E= 3.269674D+00
MO Center= -2.1D-01, 6.7D-01, 3.3D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.973646 6 C s 97 -1.880742 4 C s
242 1.838859 9 O s 184 1.664233 7 C s
68 -1.248608 3 C s 128 1.103391 5 C py
72 1.097261 3 C s 213 -1.046693 8 N s
41 1.013282 2 C py 331 0.881866 13 H s
Vector 256 Occ=0.000000D+00 E= 3.292249D+00
MO Center= -4.4D-01, 5.8D-01, 8.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.535229 4 C s 155 -4.856564 6 C s
101 -4.482879 4 C s 217 4.400280 8 N s
184 -3.887761 7 C s 68 3.203053 3 C s
43 3.116431 2 C s 275 -3.093267 10 O s
72 -3.060303 3 C s 271 2.656404 10 O s
Vector 257 Occ=0.000000D+00 E= 3.296628D+00
MO Center= -4.5D-01, 1.3D+00, 6.7D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -6.228767 7 C s 10 5.719006 1 O s
40 4.228897 2 C px 39 4.074510 2 C s
97 3.240243 4 C s 300 2.860634 11 O s
331 -2.744565 13 H s 217 2.581644 8 N s
246 -2.506589 9 O s 242 2.468609 9 O s
Vector 258 Occ=0.000000D+00 E= 3.311906D+00
MO Center= -7.3D-01, 4.7D-01, 1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.674957 3 C s 97 -4.585085 4 C s
101 4.310899 4 C s 126 4.091897 5 C s
155 4.111468 6 C s 184 -3.887629 7 C s
99 3.684149 4 C py 132 -3.481036 5 C py
130 -3.394083 5 C s 300 2.671689 11 O s
Vector 259 Occ=0.000000D+00 E= 3.328854D+00
MO Center= -4.2D-01, 7.8D-01, 6.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.309352 3 C s 157 -2.246604 6 C py
10 2.161916 1 O s 39 2.117722 2 C s
271 2.121887 10 O s 40 2.099404 2 C px
214 1.848508 8 N px 127 -1.815257 5 C px
130 -1.787699 5 C s 126 1.643527 5 C s
Vector 260 Occ=0.000000D+00 E= 3.356347D+00
MO Center= -9.9D-01, 1.1D+00, 1.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.196163 2 C s 184 -5.217462 7 C s
10 4.405014 1 O s 126 -4.315099 5 C s
186 -3.609115 7 C py 155 3.387343 6 C s
351 -3.108174 15 H s 72 -2.999668 3 C s
157 2.737080 6 C py 40 2.590886 2 C px
Vector 261 Occ=0.000000D+00 E= 3.382392D+00
MO Center= -1.8D-01, 7.2D-01, 4.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.855973 3 C s 101 7.998173 4 C s
130 -6.195969 5 C s 43 -5.201650 2 C s
132 -4.995054 5 C py 159 -4.417912 6 C s
45 -3.940584 2 C py 160 -3.310314 6 C px
188 -3.306565 7 C s 189 3.318693 7 C px
Vector 262 Occ=0.000000D+00 E= 3.397582D+00
MO Center= 1.3D-01, 2.8D-01, -1.1D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.282483 5 C s 39 -4.967473 2 C s
72 -4.388220 3 C s 217 -4.020125 8 N s
68 3.940094 3 C s 97 -3.904592 4 C s
186 3.363502 7 C py 130 3.340410 5 C s
132 3.257671 5 C py 157 -3.104206 6 C py
Vector 263 Occ=0.000000D+00 E= 3.428658D+00
MO Center= -6.8D-01, 6.3D-01, 8.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.596573 2 C s 127 6.062616 5 C px
155 5.916584 6 C s 68 -5.371261 3 C s
184 -5.153017 7 C s 97 4.512029 4 C s
157 4.028879 6 C py 300 -3.786983 11 O s
126 -3.323156 5 C s 156 -3.175696 6 C px
Vector 264 Occ=0.000000D+00 E= 3.451023D+00
MO Center= -1.3D-01, 1.1D+00, 4.4D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -1.189797 4 C s 68 1.149258 3 C s
115 0.962081 4 C dyz 39 -0.942917 2 C s
84 0.843683 3 C dxz 144 0.845900 5 C dyz
100 -0.822156 4 C pz 109 -0.801877 4 C dyz
78 -0.775045 3 C dxz 138 -0.766314 5 C dyz
Vector 265 Occ=0.000000D+00 E= 3.468551D+00
MO Center= -6.0D-01, 6.0D-01, 1.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -5.023147 4 C s 68 4.803907 3 C s
126 4.269787 5 C s 39 -4.240271 2 C s
155 -4.222649 6 C s 184 4.132141 7 C s
127 -3.022839 5 C px 99 2.689213 4 C py
217 -2.636822 8 N s 271 -2.469994 10 O s
Vector 266 Occ=0.000000D+00 E= 3.476246D+00
MO Center= -3.2D-01, 7.3D-01, 5.8D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.152198 2 C s 184 -2.869243 7 C s
101 2.082513 4 C s 72 1.948215 3 C s
10 -1.657403 1 O s 300 -1.518757 11 O s
68 -1.485743 3 C s 155 1.453029 6 C s
43 -1.308335 2 C s 170 -1.300114 6 C dxy
Vector 267 Occ=0.000000D+00 E= 3.484868D+00
MO Center= -2.1D-01, 6.4D-01, 2.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.193249 3 C s 39 -11.002632 2 C s
97 -11.050117 4 C s 126 10.319252 5 C s
155 -9.042937 6 C s 184 7.726901 7 C s
40 -5.129594 2 C px 70 -5.038761 3 C py
99 4.318872 4 C py 186 4.217129 7 C py
Vector 268 Occ=0.000000D+00 E= 3.491580D+00
MO Center= -6.0D-01, 6.2D-01, 9.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.629208 2 C s 68 -4.250310 3 C s
184 -3.793202 7 C s 97 3.569719 4 C s
155 2.921821 6 C s 126 -2.705386 5 C s
40 2.252326 2 C px 70 1.990212 3 C py
186 -1.583784 7 C py 10 1.501139 1 O s
Vector 269 Occ=0.000000D+00 E= 3.503304D+00
MO Center= -4.4D-01, 6.4D-01, 6.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.159385 2 C s 68 -14.493127 3 C s
126 -12.576193 5 C s 97 11.709776 4 C s
184 -11.706454 7 C s 155 11.212578 6 C s
186 -6.179372 7 C py 40 6.064424 2 C px
70 5.915651 3 C py 99 -4.802592 4 C py
Vector 270 Occ=0.000000D+00 E= 3.565244D+00
MO Center= -1.9D-01, 7.3D-01, 3.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.469754 2 C s 68 -4.747701 3 C s
184 -2.847503 7 C s 70 2.723226 3 C py
40 2.685280 2 C px 72 2.501556 3 C s
128 2.328441 5 C py 93 -2.078153 4 C s
141 -2.029642 5 C dxy 102 1.770598 4 C px
Vector 271 Occ=0.000000D+00 E= 3.599495D+00
MO Center= -3.4D-01, 6.2D-01, 6.5D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.389811 5 C s 97 -4.780412 4 C s
155 -4.052646 6 C s 68 2.278307 3 C s
157 -2.246917 6 C py 186 2.148799 7 C py
198 -1.992611 7 C dxx 127 -1.862009 5 C px
142 -1.738568 5 C dxz 99 1.721886 4 C py
Vector 272 Occ=0.000000D+00 E= 3.615517D+00
MO Center= -4.4D-01, 1.1D+00, 8.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.462432 5 C s 155 -4.287970 6 C s
184 3.926565 7 C s 97 -3.451154 4 C s
39 -2.971073 2 C s 68 2.670322 3 C s
127 -2.113003 5 C px 331 2.036053 13 H s
99 2.000495 4 C py 341 -1.931099 14 H s
Vector 273 Occ=0.000000D+00 E= 3.629928D+00
MO Center= -4.1D-01, 6.6D-01, 8.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.432042 6 C s 126 -3.648603 5 C s
184 -3.641861 7 C s 156 -3.467821 6 C px
185 -3.419182 7 C px 331 -3.158577 13 H s
114 -3.069319 4 C dyy 85 2.996175 3 C dyy
341 2.733999 14 H s 97 2.517314 4 C s
Vector 274 Occ=0.000000D+00 E= 3.641115D+00
MO Center= -3.7D-01, 1.3D+00, 6.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.605620 6 C s 184 -6.524627 7 C s
126 -6.092792 5 C s 97 5.920630 4 C s
99 -4.727760 4 C py 39 4.507984 2 C s
40 4.303120 2 C px 68 -4.289913 3 C s
127 4.132807 5 C px 70 3.983161 3 C py
Vector 275 Occ=0.000000D+00 E= 3.684530D+00
MO Center= -6.3D-01, 5.8D-01, 1.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.660650 5 C s 157 -5.375043 6 C py
127 -4.829127 5 C px 97 -4.077234 4 C s
155 -3.842060 6 C s 300 3.119882 11 O s
54 -3.068882 2 C dxy 217 -2.666436 8 N s
141 2.329596 5 C dxy 213 -2.332519 8 N s
Vector 276 Occ=0.000000D+00 E= 3.696221D+00
MO Center= -1.2D+00, 1.4D+00, 1.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.845761 6 C s 127 1.188399 5 C px
126 -1.055784 5 C s 326 0.924657 12 H pz
54 0.902798 2 C dxy 184 -0.878294 7 C s
300 -0.868537 11 O s 57 0.836577 2 C dyz
160 -0.826973 6 C px 97 0.804401 4 C s
Vector 277 Occ=0.000000D+00 E= 3.741901D+00
MO Center= 4.1D-01, 1.2D+00, -7.4D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.599525 6 C s 39 1.380403 2 C s
144 1.343883 5 C dyz 184 -1.337941 7 C s
126 -1.265802 5 C s 57 -1.259173 2 C dyz
68 -1.184986 3 C s 97 1.074129 4 C s
275 -1.022578 10 O s 171 0.979527 6 C dxz
Vector 278 Occ=0.000000D+00 E= 3.748432D+00
MO Center= 2.0D-01, -2.9D-01, -3.2D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.355860 3 C s 102 3.038430 4 C px
54 -2.808550 2 C dxy 132 -2.443129 5 C py
130 -2.280350 5 C s 69 -2.077539 3 C px
41 -1.878686 2 C py 111 1.808747 4 C dxx
43 1.782439 2 C s 218 -1.693988 8 N px
Vector 279 Occ=0.000000D+00 E= 3.825447D+00
MO Center= -2.0D-01, 4.0D-01, 2.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.737117 6 C s 126 -16.421296 5 C s
39 16.144285 2 C s 184 -15.719535 7 C s
97 13.765009 4 C s 68 -13.572954 3 C s
40 5.921160 2 C px 70 5.464235 3 C py
99 -5.454349 4 C py 127 5.361916 5 C px
Vector 280 Occ=0.000000D+00 E= 3.839692D+00
MO Center= -3.5D-01, 2.6D+00, 7.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -1.115269 5 C s 155 1.083635 6 C s
39 1.038210 2 C s 68 -0.904506 3 C s
184 -0.880986 7 C s 275 -0.829783 10 O s
346 0.819966 14 H pz 336 0.778132 13 H pz
97 0.727039 4 C s 349 -0.682354 14 H pz
Vector 281 Occ=0.000000D+00 E= 3.851587D+00
MO Center= 8.1D-04, 4.5D-01, 1.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -12.254254 6 C s 126 12.121355 5 C s
39 -10.780328 2 C s 184 10.036498 7 C s
68 9.947145 3 C s 97 -9.508148 4 C s
127 -6.100309 5 C px 157 -5.349053 6 C py
112 -4.962530 4 C dxy 72 4.734963 3 C s
Vector 282 Occ=0.000000D+00 E= 3.886431D+00
MO Center= -7.6D-01, 2.0D+00, 1.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.932560 2 C s 101 -0.906834 4 C s
336 0.796985 13 H pz 86 0.754074 3 C dyz
339 -0.744563 13 H pz 346 -0.658140 14 H pz
349 0.626442 14 H pz 80 -0.580537 3 C dyz
73 0.560277 3 C px 202 0.542773 7 C dyz
Vector 283 Occ=0.000000D+00 E= 3.900110D+00
MO Center= -2.1D-01, 4.0D-01, 5.3D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.906259 5 C s 101 -2.950918 4 C s
83 -2.923797 3 C dxy 155 -2.868077 6 C s
39 -2.720415 2 C s 112 -2.612615 4 C dxy
43 2.306973 2 C s 72 -2.142034 3 C s
199 2.129490 7 C dxy 300 1.951242 11 O s
Vector 284 Occ=0.000000D+00 E= 3.907784D+00
MO Center= -1.4D-01, 5.9D-01, 6.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.403058 4 C s 43 -2.884948 2 C s
83 2.506475 3 C dxy 112 1.891015 4 C dxy
72 1.866089 3 C s 199 -1.822994 7 C dxy
126 -1.661799 5 C s 45 -1.634314 2 C py
97 -1.632587 4 C s 300 -1.498964 11 O s
Vector 285 Occ=0.000000D+00 E= 3.916011D+00
MO Center= -1.7D+00, 1.2D+00, 2.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.638119 3 C s 101 6.004417 4 C s
130 -5.282611 5 C s 132 -3.820392 5 C py
43 -3.687048 2 C s 159 -3.549578 6 C s
184 3.268022 7 C s 10 -2.578091 1 O s
188 -2.487367 7 C s 45 -2.399628 2 C py
Vector 286 Occ=0.000000D+00 E= 3.961198D+00
MO Center= -1.0D+00, 9.2D-01, 1.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.921967 3 C s 184 5.493676 7 C s
39 -5.033272 2 C s 97 -4.523045 4 C s
155 -4.421517 6 C s 64 -4.215461 3 C s
331 3.505123 13 H s 82 -2.867835 3 C dxx
70 -2.787320 3 C py 85 -2.721556 3 C dyy
Vector 287 Occ=0.000000D+00 E= 3.975400D+00
MO Center= -4.4D-01, 9.3D-01, 7.6D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.314200 7 C s 97 -4.454397 4 C s
341 -3.476533 14 H s 180 -3.310614 7 C s
351 3.059492 15 H s 155 -2.857249 6 C s
112 2.829450 4 C dxy 93 2.792949 4 C s
114 2.648766 4 C dyy 201 -2.629263 7 C dyy
Vector 288 Occ=0.000000D+00 E= 4.013170D+00
MO Center= -3.1D-01, 8.8D-01, 6.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.069770 5 C s 155 -6.856410 6 C s
72 3.449207 3 C s 97 -3.426070 4 C s
83 3.402107 3 C dxy 68 2.961861 3 C s
331 2.881404 13 H s 157 -2.593590 6 C py
53 2.262323 2 C dxx 127 -2.257567 5 C px
Vector 289 Occ=0.000000D+00 E= 4.036825D+00
MO Center= -2.4D-01, 6.7D-01, 4.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.217209 4 C s 68 -5.984186 3 C s
126 -4.804968 5 C s 43 4.674465 2 C s
351 4.021331 15 H s 341 3.836401 14 H s
101 -3.597620 4 C s 114 -3.519280 4 C dyy
331 -3.459444 13 H s 112 -3.413706 4 C dxy
Vector 290 Occ=0.000000D+00 E= 4.072740D+00
MO Center= -1.2D+00, 6.5D-01, 1.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.538873 2 C s 101 -4.551956 4 C s
73 3.369514 3 C px 155 3.205175 6 C s
39 -2.424990 2 C s 45 2.205464 2 C py
102 2.055166 4 C px 130 -1.727452 5 C s
170 -1.669422 6 C dxy 184 1.663765 7 C s
Vector 291 Occ=0.000000D+00 E= 4.118476D+00
MO Center= -3.3D-01, 1.2D+00, 6.6D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -8.700292 3 C s 39 8.286704 2 C s
184 -3.693902 7 C s 35 -3.088250 2 C s
72 2.988927 3 C s 40 2.821234 2 C px
97 2.362941 4 C s 83 2.263346 3 C dxy
56 -2.129002 2 C dyy 70 2.081217 3 C py
Vector 292 Occ=0.000000D+00 E= 4.144035D+00
MO Center= 7.5D-01, 8.9D-01, -6.5D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.716990 3 C s 130 -4.845244 5 C s
102 4.614917 4 C px 68 4.221622 3 C s
43 4.057161 2 C s 73 3.479057 3 C px
97 -2.964759 4 C s 132 -2.913288 5 C py
70 -2.784981 3 C py 101 -2.643745 4 C s
Vector 293 Occ=0.000000D+00 E= 4.149106D+00
MO Center= 2.4D-01, 1.0D+00, -6.4D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -7.459968 4 C s 68 7.188292 3 C s
101 -5.844619 4 C s 43 5.224541 2 C s
39 -4.730394 2 C s 184 4.523218 7 C s
64 -4.395447 3 C s 93 3.782829 4 C s
126 3.732434 5 C s 180 -3.630142 7 C s
Vector 294 Occ=0.000000D+00 E= 4.190678D+00
MO Center= -2.4D-01, 5.6D-01, 5.6D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.749995 4 C s 43 6.143204 2 C s
101 -5.949371 4 C s 112 5.053302 4 C dxy
126 -4.645154 5 C s 155 -3.949733 6 C s
341 -3.804909 14 H s 184 3.774909 7 C s
73 3.701634 3 C px 83 3.568769 3 C dxy
Vector 295 Occ=0.000000D+00 E= 4.209749D+00
MO Center= -9.3D-01, 2.0D+00, 1.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -6.326597 6 C s 98 6.107967 4 C px
69 5.474667 3 C px 97 -5.087808 4 C s
128 -4.684538 5 C py 68 4.356777 3 C s
10 -3.366805 1 O s 126 3.039447 5 C s
101 2.824299 4 C s 72 2.767680 3 C s
Vector 296 Occ=0.000000D+00 E= 4.227415D+00
MO Center= -6.9D-01, 1.3D+00, 1.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.777890 7 C s 41 5.251139 2 C py
69 4.270595 3 C px 98 3.886855 4 C px
300 3.053008 11 O s 39 -2.897360 2 C s
127 -2.799738 5 C px 186 2.515444 7 C py
155 -2.282306 6 C s 157 -2.158299 6 C py
Vector 297 Occ=0.000000D+00 E= 4.299002D+00
MO Center= -4.7D-02, -1.6D-01, 1.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.534386 2 C dyy 127 3.447796 5 C px
97 2.900644 4 C s 156 -2.827502 6 C px
199 2.564209 7 C dxy 126 -2.222155 5 C s
35 2.129708 2 C s 39 -2.118897 2 C s
155 2.111003 6 C s 198 -2.101907 7 C dxx
Vector 298 Occ=0.000000D+00 E= 4.389492D+00
MO Center= -4.8D-01, -6.5D-01, 7.7D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 7.961658 6 C px 185 7.674908 7 C px
128 6.941712 5 C py 41 -6.487596 2 C py
72 5.239595 3 C s 130 -4.280359 5 C s
155 -4.064337 6 C s 69 -4.031800 3 C px
98 -3.797040 4 C px 102 3.561013 4 C px
Vector 299 Occ=0.000000D+00 E= 4.486155D+00
MO Center= -1.8D-01, 5.6D-01, 2.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 -6.690897 5 C dyy 170 6.608512 6 C dxy
56 6.499797 2 C dyy 199 5.798417 7 C dxy
126 5.734759 5 C s 64 -5.624569 3 C s
93 5.646091 4 C s 169 5.518098 6 C dxx
39 -5.287523 2 C s 111 5.293506 4 C dxx
Vector 300 Occ=0.000000D+00 E= 4.542427D+00
MO Center= -3.8D-01, 4.0D-01, 5.8D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.246008 7 C s 331 4.459123 13 H s
199 4.414190 7 C dxy 351 -4.351926 15 H s
39 -3.677930 2 C s 126 3.591408 5 C s
97 -3.068491 4 C s 170 3.080454 6 C dxy
85 -2.798162 3 C dyy 83 2.773899 3 C dxy
Vector 301 Occ=0.000000D+00 E= 4.624628D+00
MO Center= 4.3D-01, -3.1D-01, -6.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.314672 4 C dxy 97 3.265445 4 C s
213 2.872739 8 N s 341 -2.283893 14 H s
169 -2.201271 6 C dxx 143 2.168636 5 C dyy
180 2.172066 7 C s 184 -2.150265 7 C s
198 1.948935 7 C dxx 73 -1.664914 3 C px
Vector 302 Occ=0.000000D+00 E= 4.695116D+00
MO Center= -6.7D-02, 4.1D-01, 5.5D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.217472 4 C s 184 -3.370772 7 C s
68 -3.256014 3 C s 127 3.237717 5 C px
341 -3.176757 14 H s 331 2.807406 13 H s
112 2.783577 4 C dxy 155 2.688742 6 C s
114 2.639821 4 C dyy 40 2.612016 2 C px
Vector 303 Occ=0.000000D+00 E= 4.758735D+00
MO Center= 3.2D-01, -6.7D-01, -5.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -4.043379 8 N s 126 3.985019 5 C s
184 3.859961 7 C s 157 -3.044512 6 C py
97 -2.680238 4 C s 39 -2.414626 2 C s
68 2.032957 3 C s 186 1.975157 7 C py
127 -1.959050 5 C px 199 1.725575 7 C dxy
Vector 304 Occ=0.000000D+00 E= 4.785721D+00
MO Center= 9.0D-01, -1.7D+00, -1.4D-01, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.118332 7 C s 156 3.116538 6 C px
126 -2.479658 5 C s 128 1.942621 5 C py
185 1.823940 7 C px 39 -1.811856 2 C s
225 1.611715 8 N dyz 231 -1.527834 8 N dyz
40 -1.326454 2 C px 157 1.286285 6 C py
Vector 305 Occ=0.000000D+00 E= 4.819306D+00
MO Center= 1.2D-02, 1.0D-01, -2.5D-04, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 3.101009 7 C dxy 43 2.920721 2 C s
170 2.752108 6 C dxy 102 2.531563 4 C px
72 2.226644 3 C s 351 -1.946307 15 H s
68 1.841037 3 C s 101 -1.800853 4 C s
112 -1.728353 4 C dxy 143 -1.713887 5 C dyy
Vector 306 Occ=0.000000D+00 E= 4.882233D+00
MO Center= 2.0D-01, -2.1D-01, -2.9D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.278058 3 C s 126 1.129520 5 C s
130 -0.961769 5 C s 299 0.925990 11 O pz
155 -0.914720 6 C s 102 0.883061 4 C px
9 0.867163 1 O pz 133 -0.854403 5 C pz
68 0.766296 3 C s 295 -0.742353 11 O pz
Vector 307 Occ=0.000000D+00 E= 4.912605D+00
MO Center= -1.7D+00, 2.2D-01, 2.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.311523 1 O pz 275 1.290557 10 O s
72 -1.283422 3 C s 246 -1.148334 9 O s
218 1.083712 8 N px 5 -1.040855 1 O pz
46 -0.999410 2 C pz 13 -0.952292 1 O pz
132 0.894198 5 C py 102 -0.872332 4 C px
Vector 308 Occ=0.000000D+00 E= 4.923082D+00
MO Center= 4.7D-01, -2.3D+00, 3.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.794910 3 C s 217 2.669619 8 N s
130 -2.327245 5 C s 132 -2.133613 5 C py
161 1.963168 6 C py 102 1.925471 4 C px
73 1.639875 3 C px 43 1.389677 2 C s
159 -1.363876 6 C s 157 -1.313174 6 C py
Vector 309 Occ=0.000000D+00 E= 4.927432D+00
MO Center= 1.8D+00, -1.3D+00, -5.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.758410 3 C s 246 -2.502907 9 O s
217 2.472728 8 N s 130 -2.388579 5 C s
160 -2.292706 6 C px 218 2.054780 8 N px
159 -1.599173 6 C s 189 1.530812 7 C px
184 1.479580 7 C s 156 1.267571 6 C px
Vector 310 Occ=0.000000D+00 E= 4.949161D+00
MO Center= 1.4D+00, -1.2D+00, -3.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.179888 3 C s 101 3.156983 4 C s
130 -2.548199 5 C s 275 -2.131436 10 O s
43 -2.076290 2 C s 132 -1.988787 5 C py
159 -1.946586 6 C s 45 -1.818286 2 C py
97 1.720717 4 C s 188 -1.621994 7 C s
Vector 311 Occ=0.000000D+00 E= 4.983134D+00
MO Center= -9.5D-01, -1.4D-01, 1.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.161416 2 C s 54 1.790181 2 C dxy
101 -1.760506 4 C s 64 -1.568656 3 C s
73 1.438640 3 C px 190 -1.426802 7 C py
102 1.417974 4 C px 182 1.400850 7 C py
85 -1.339443 3 C dyy 37 1.309412 2 C py
Vector 312 Occ=0.000000D+00 E= 5.011933D+00
MO Center= 7.0D-01, -7.5D-01, -1.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -3.332491 8 N s 170 3.275253 6 C dxy
83 -2.220996 3 C dxy 199 2.100880 7 C dxy
213 2.017073 8 N s 43 1.815309 2 C s
157 1.819594 6 C py 246 1.806243 9 O s
72 1.634750 3 C s 275 1.638804 10 O s
Vector 313 Occ=0.000000D+00 E= 5.021822D+00
MO Center= -1.2D-01, 9.1D-01, 3.9D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.492227 3 C s 83 2.502817 3 C dxy
112 2.444380 4 C dxy 184 -2.029963 7 C s
130 -2.014473 5 C s 102 1.935059 4 C px
341 -1.756494 14 H s 331 1.735089 13 H s
73 1.704634 3 C px 132 -1.703263 5 C py
Vector 314 Occ=0.000000D+00 E= 5.145904D+00
MO Center= -5.5D-02, 6.0D-01, 4.2D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 3.228690 6 C dxy 141 -3.162715 5 C dxy
124 3.021890 5 C py 213 -2.825561 8 N s
184 2.533168 7 C s 199 2.493341 7 C dxy
155 -2.423709 6 C s 126 2.411020 5 C s
37 -2.251155 2 C py 156 2.246464 6 C px
Vector 315 Occ=0.000000D+00 E= 5.177123D+00
MO Center= 3.2D-01, -9.1D-01, -5.6D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.371225 8 N s 126 -4.768738 5 C s
184 -4.090494 7 C s 155 3.672910 6 C s
169 -3.503681 6 C dxx 217 -3.439225 8 N s
151 -3.310178 6 C s 157 3.189895 6 C py
97 2.973963 4 C s 170 -2.868726 6 C dxy
Vector 316 Occ=0.000000D+00 E= 5.350702D+00
MO Center= 1.1D+00, -1.8D+00, -2.3D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 -3.618276 6 C py 126 3.469429 5 C s
228 3.218092 8 N dxy 213 -3.117839 8 N s
155 -2.946552 6 C s 184 2.825006 7 C s
215 -2.758156 8 N py 156 1.981317 6 C px
127 -1.754036 5 C px 151 1.733835 6 C s
Vector 317 Occ=0.000000D+00 E= 5.392535D+00
MO Center= 8.0D-01, -1.7D+00, -8.9D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 2.804642 6 C dxy 184 -2.506284 7 C s
169 -2.262422 6 C dxx 101 -2.109161 4 C s
43 1.867725 2 C s 230 1.864934 8 N dyy
180 1.830246 7 C s 127 1.739866 5 C px
227 -1.738350 8 N dxx 228 1.676926 8 N dxy
Vector 318 Occ=0.000000D+00 E= 5.589086D+00
MO Center= -2.0D+00, 8.5D-01, 2.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.545898 7 C s 40 -2.154290 2 C px
53 -1.948211 2 C dxx 199 1.603484 7 C dxy
83 -1.569557 3 C dxy 8 1.510355 1 O py
39 -1.289394 2 C s 331 -1.263825 13 H s
68 1.187140 3 C s 186 1.110159 7 C py
Vector 319 Occ=0.000000D+00 E= 5.662419D+00
MO Center= 1.2D+00, 8.3D-01, -1.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.840402 6 C s 184 -5.852761 7 C s
126 -4.335547 5 C s 157 3.872511 6 C py
127 3.723696 5 C px 97 3.512783 4 C s
39 3.175744 2 C s 186 -3.114933 7 C py
68 -2.934517 3 C s 170 -2.637017 6 C dxy
Vector 320 Occ=0.000000D+00 E= 6.014732D+00
MO Center= -9.0D-01, 7.5D-01, 1.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.247874 3 C s 101 3.609616 4 C s
130 -2.856971 5 C s 43 -2.626636 2 C s
155 -2.258105 6 C s 132 -2.073100 5 C py
45 -1.917884 2 C py 127 -1.919475 5 C px
97 -1.845362 4 C s 213 -1.783547 8 N s
Vector 321 Occ=0.000000D+00 E= 6.081243D+00
MO Center= -3.7D-02, 5.8D-01, 6.3D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.202716 3 C s 97 -3.136855 4 C s
112 -3.075470 4 C dxy 83 -3.000194 3 C dxy
199 2.628558 7 C dxy 184 2.519040 7 C s
56 2.447381 2 C dyy 143 -2.349974 5 C dyy
170 2.340371 6 C dxy 155 -2.055796 6 C s
Vector 322 Occ=0.000000D+00 E= 6.105152D+00
MO Center= 1.1D+00, -1.7D+00, -1.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.777096 4 C s 170 -2.663997 6 C dxy
184 -2.573615 7 C s 143 2.428912 5 C dyy
126 -2.346051 5 C s 155 2.335866 6 C s
68 -2.093399 3 C s 39 2.019407 2 C s
213 -1.974197 8 N s 169 -1.886806 6 C dxx
Vector 323 Occ=0.000000D+00 E= 6.269398D+00
MO Center= 1.2D+00, -2.1D+00, -2.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 1.826990 8 N px 212 -1.428015 8 N pz
239 1.339012 9 O px 246 -1.326323 9 O s
275 1.296499 10 O s 258 1.281494 9 O dxz
228 -1.019687 8 N dxy 269 1.017101 10 O py
256 -0.965070 9 O dxx 214 0.943063 8 N px
Vector 324 Occ=0.000000D+00 E= 6.625268D+00
MO Center= 9.8D-01, -2.3D+00, -5.9D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.254162 6 C py 184 -1.247226 7 C s
213 1.191007 8 N s 126 -1.184187 5 C s
39 1.084607 2 C s 217 0.856303 8 N s
254 0.852896 9 O dyz 281 0.786657 10 O dxz
186 -0.741554 7 C py 72 -0.707428 3 C s
Vector 325 Occ=0.000000D+00 E= 6.662094D+00
MO Center= 1.3D+00, -2.1D+00, -3.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.562908 3 C s 130 -1.290736 5 C s
254 -1.232256 9 O dyz 156 1.146127 6 C px
126 -0.988724 5 C s 184 0.988622 7 C s
132 -0.889558 5 C py 102 0.878487 4 C px
251 -0.840318 9 O dxy 73 0.791152 3 C px
Vector 326 Occ=0.000000D+00 E= 6.705321D+00
MO Center= 1.3D+00, -2.1D+00, -2.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.664365 8 N s 213 1.129768 8 N s
157 1.072045 6 C py 72 -1.062952 3 C s
156 -0.959535 6 C px 155 -0.888726 6 C s
161 0.755931 6 C py 253 -0.726636 9 O dyy
215 0.704895 8 N py 281 0.698665 10 O dxz
Vector 327 Occ=0.000000D+00 E= 6.718985D+00
MO Center= 1.1D+00, -2.2D+00, -1.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.392160 7 C s 39 -1.712301 2 C s
72 -1.230445 3 C s 214 -1.139968 8 N px
242 1.015389 9 O s 280 0.996498 10 O dxy
156 0.978294 6 C px 186 0.951541 7 C py
126 -0.934615 5 C s 271 -0.909060 10 O s
Vector 328 Occ=0.000000D+00 E= 6.735142D+00
MO Center= -1.2D+00, 6.7D-01, 1.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.565673 1 O dyz 312 1.147900 11 O dyz
28 -0.948605 1 O dyz 318 -0.696442 11 O dyz
72 0.417540 3 C s 217 0.372374 8 N s
57 0.346567 2 C dyz 102 0.334621 4 C px
130 -0.323168 5 C s 132 -0.300494 5 C py
Vector 329 Occ=0.000000D+00 E= 6.755630D+00
MO Center= 3.7D-01, 7.1D-01, -3.6D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
312 1.559179 11 O dyz 22 -1.174519 1 O dyz
318 -0.970479 11 O dyz 72 0.740510 3 C s
28 0.728684 1 O dyz 130 -0.546840 5 C s
144 0.494952 5 C dyz 132 -0.458376 5 C py
102 0.438201 4 C px 57 -0.397398 2 C dyz
Vector 330 Occ=0.000000D+00 E= 6.800153D+00
MO Center= -1.9D+00, 7.1D-01, 2.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.691157 1 O dxz 26 -1.118313 1 O dxz
310 -0.925324 11 O dxz 55 -0.619496 2 C dxz
316 0.610980 11 O dxz 142 0.340741 5 C dxz
184 0.294267 7 C s 13 -0.267188 1 O pz
155 -0.235019 6 C s 18 0.224458 1 O dxx
Vector 331 Occ=0.000000D+00 E= 6.817277D+00
MO Center= 1.2D+00, -1.9D+00, -1.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.927396 2 C s 283 -0.924276 10 O dyz
170 -0.901379 6 C dxy 184 -0.771205 7 C s
280 -0.772194 10 O dxy 213 0.733805 8 N s
289 0.690450 10 O dyz 199 -0.622917 7 C dxy
250 -0.593065 9 O dxx 310 0.592027 11 O dxz
Vector 332 Occ=0.000000D+00 E= 6.821760D+00
MO Center= 1.0D+00, 4.3D-01, -1.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 1.596649 11 O dxz 316 -1.088943 11 O dxz
20 0.913518 1 O dxz 142 -0.746997 5 C dxz
26 -0.624957 1 O dxz 170 0.433334 6 C dxy
55 -0.414058 2 C dxz 173 -0.354647 6 C dyz
72 0.337893 3 C s 199 0.311647 7 C dxy
Vector 333 Occ=0.000000D+00 E= 6.861805D+00
MO Center= 1.1D+00, -2.3D+00, -1.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -2.281579 6 C px 126 2.266151 5 C s
184 -1.963893 7 C s 128 -1.515027 5 C py
157 -1.490941 6 C py 185 -1.145645 7 C px
72 1.068728 3 C s 101 1.025296 4 C s
214 0.900310 8 N px 280 0.697961 10 O dxy
Vector 334 Occ=0.000000D+00 E= 6.907625D+00
MO Center= 1.2D+00, -2.2D+00, -1.9D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.698874 7 C s 156 1.257631 6 C px
251 -1.001643 9 O dxy 281 -0.863531 10 O dxz
128 0.742621 5 C py 39 -0.723258 2 C s
185 0.719137 7 C px 254 0.713160 9 O dyz
257 0.691217 9 O dxy 126 -0.647261 5 C s
Vector 335 Occ=0.000000D+00 E= 7.051306D+00
MO Center= 1.2D+00, -2.2D+00, -1.9D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.538846 8 N s 157 1.985873 6 C py
215 1.818184 8 N py 126 -1.140543 5 C s
184 -1.133788 7 C s 251 -1.131372 9 O dxy
257 1.060519 9 O dxy 186 -1.008306 7 C py
39 0.966062 2 C s 156 -0.938846 6 C px
Vector 336 Occ=0.000000D+00 E= 7.104767D+00
MO Center= -1.6D+00, 7.0D-01, 2.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.114455 1 O s 101 -2.684446 4 C s
72 -2.538758 3 C s 300 2.080809 11 O s
54 1.913353 2 C dxy 43 1.831742 2 C s
12 1.683240 1 O py 184 -1.665226 7 C s
130 1.489168 5 C s 321 -1.376339 12 H s
Vector 337 Occ=0.000000D+00 E= 7.160299D+00
MO Center= 7.6D-01, 6.8D-01, -9.6D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.372592 11 O s 155 -3.514463 6 C s
72 -3.073831 3 C s 184 2.770652 7 C s
10 -2.393017 1 O s 141 -2.192323 5 C dxy
130 2.025863 5 C s 132 2.025227 5 C py
302 1.998448 11 O py 98 1.817183 4 C px
Vector 338 Occ=0.000000D+00 E= 7.239421D+00
MO Center= -1.3D+00, 4.1D-01, 1.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.685498 1 O s 300 3.444315 11 O s
72 -3.418416 3 C s 130 2.396674 5 C s
40 2.339674 2 C px 101 -2.327512 4 C s
213 -2.149918 8 N s 35 -1.920065 2 C s
127 -1.888806 5 C px 132 1.788347 5 C py
Vector 339 Occ=0.000000D+00 E= 7.246444D+00
MO Center= 1.1D+00, -2.1D+00, -1.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -3.999877 10 O s 242 3.745134 9 O s
214 -2.692108 8 N px 216 1.936596 8 N pz
126 -1.798866 5 C s 300 -1.667353 11 O s
273 -1.500881 10 O py 215 -1.309955 8 N py
243 -1.249768 9 O px 97 1.156298 4 C s
Vector 340 Occ=0.000000D+00 E= 7.254175D+00
MO Center= 2.7D-01, 4.5D-01, -5.8D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 -4.503313 11 O s 10 4.215954 1 O s
68 -3.865110 3 C s 97 3.823062 4 C s
155 3.726738 6 C s 184 -3.613752 7 C s
39 2.392912 2 C s 35 -2.212496 2 C s
122 2.077352 5 C s 126 -2.070383 5 C s
Vector 341 Occ=0.000000D+00 E= 7.278123D+00
MO Center= 1.3D+00, -1.5D+00, -1.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.366957 11 O s 127 -3.748574 5 C px
97 -3.459256 4 C s 126 3.329159 5 C s
184 3.240347 7 C s 157 -3.129544 6 C py
217 -3.027289 8 N s 271 -2.909541 10 O s
242 -2.673443 9 O s 215 -2.437912 8 N py
Vector 342 Occ=0.000000D+00 E= 7.357842D+00
MO Center= -1.8D+00, 7.0D-01, 2.5D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.169207 1 O px 40 1.931083 2 C px
68 -1.885102 3 C s 127 -1.827717 5 C px
53 -1.684872 2 C dxx 10 1.555404 1 O s
43 -1.504777 2 C s 101 1.462774 4 C s
14 1.412104 1 O s 126 1.417112 5 C s
Vector 343 Occ=0.000000D+00 E= 7.375564D+00
MO Center= 9.9D-01, 5.8D-01, -1.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.270678 4 C s 68 -2.569953 3 C s
72 -2.545502 3 C s 127 2.278832 5 C px
130 2.146789 5 C s 43 -2.126599 2 C s
102 -2.085865 4 C px 301 2.090941 11 O px
184 -2.016731 7 C s 73 -1.790097 3 C px
Vector 344 Occ=0.000000D+00 E= 8.475281D+00
MO Center= -4.9D-01, 1.1D+00, 7.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.834234 3 C s 39 3.377816 2 C s
93 3.297551 4 C s 180 2.935486 7 C s
122 2.650083 5 C s 35 2.446032 2 C s
217 -2.457636 8 N s 97 2.392872 4 C s
126 2.388591 5 C s 155 2.361323 6 C s
Vector 345 Occ=0.000000D+00 E= 8.582479D+00
MO Center= -4.4D-01, 7.8D-01, 7.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.179925 2 C s 126 -4.049023 5 C s
93 -3.559549 4 C s 180 3.553317 7 C s
35 3.320948 2 C s 122 -3.183422 5 C s
52 -1.747084 2 C dzz 47 -1.735901 2 C dxx
140 1.734930 5 C dxx 50 -1.714938 2 C dyy
Vector 346 Occ=0.000000D+00 E= 8.588394D+00
MO Center= -2.9D-01, 5.6D-01, 4.6D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.099766 6 C s 155 3.861479 6 C s
64 -3.598738 3 C s 217 -2.913111 8 N s
180 2.773726 7 C s 68 -2.660138 3 C s
122 2.235752 5 C s 168 -2.006117 6 C dzz
163 -1.982413 6 C dxx 166 -1.984314 6 C dyy
Vector 347 Occ=0.000000D+00 E= 8.788261D+00
MO Center= -4.2D-01, 7.4D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.389893 5 C s 39 5.613574 2 C s
155 -4.519779 6 C s 68 -3.610185 3 C s
35 3.180556 2 C s 122 2.907424 5 C s
151 -2.273272 6 C s 97 -2.196573 4 C s
53 -2.179910 2 C dxx 64 -2.129800 3 C s
Vector 348 Occ=0.000000D+00 E= 8.806145D+00
MO Center= -4.1D-01, 8.6D-01, 7.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.687998 4 C s 184 5.366278 7 C s
68 -4.539497 3 C s 155 -4.064732 6 C s
180 3.137616 7 C s 93 3.090861 4 C s
43 2.645372 2 C s 64 -2.503933 3 C s
101 -2.354606 4 C s 151 -2.337145 6 C s
Vector 349 Occ=0.000000D+00 E= 8.929322D+00
MO Center= -4.6D-01, 6.9D-01, 7.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.716639 7 C s 39 7.542932 2 C s
155 7.520663 6 C s 126 -7.296576 5 C s
97 7.206259 4 C s 68 -7.054347 3 C s
180 -2.212145 7 C s 151 1.965160 6 C s
93 1.884520 4 C s 64 -1.850313 3 C s
Vector 350 Occ=0.000000D+00 E= 1.258575D+01
MO Center= 9.2D-01, -1.7D+00, -1.5D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.930776 8 N s 209 6.853939 8 N s
226 -3.236327 8 N dzz 221 -3.217766 8 N dxx
224 -3.229004 8 N dyy 227 -2.648225 8 N dxx
230 -2.621343 8 N dyy 232 -2.604555 8 N dzz
205 -1.849414 8 N s 217 -1.234771 8 N s
Vector 351 Occ=0.000000D+00 E= 1.759805D+01
MO Center= -2.0D+00, 7.6D-02, 2.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.500232 1 O s 10 5.777908 1 O s
18 -2.835247 1 O dxx 21 -2.821801 1 O dyy
23 -2.833721 1 O dzz 267 -2.620811 10 O s
14 -2.571353 1 O s 24 -2.391521 1 O dxx
29 -2.388853 1 O dzz 27 -2.367084 1 O dyy
Vector 352 Occ=0.000000D+00 E= 1.763151D+01
MO Center= 1.5D-01, -1.3D+00, -7.6D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.750371 8 N s 238 4.613290 9 O s
242 4.361096 9 O s 267 4.192291 10 O s
6 3.910715 1 O s 271 3.903115 10 O s
10 3.568289 1 O s 246 -3.527045 9 O s
72 3.470985 3 C s 275 -3.091892 10 O s
Vector 353 Occ=0.000000D+00 E= 1.765791D+01
MO Center= 2.1D+00, 3.8D-01, -2.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 7.043216 11 O s 300 6.869598 11 O s
217 3.858529 8 N s 126 3.715022 5 C s
155 -3.226707 6 C s 308 -3.117234 11 O dxx
313 -3.111101 11 O dzz 311 -3.091460 11 O dyy
97 -2.846454 4 C s 314 -2.664058 11 O dxx
Vector 354 Occ=0.000000D+00 E= 1.782831D+01
MO Center= 1.2D+00, -2.2D+00, -2.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.613829 9 O s 275 -6.585561 10 O s
242 -5.787202 9 O s 271 5.772791 10 O s
238 -5.248909 9 O s 267 5.217208 10 O s
218 -3.599706 8 N px 220 2.751767 8 N pz
250 2.355922 9 O dxx 253 2.348768 9 O dyy
Vector 355 Occ=0.000000D+00 E= 3.454836D+01
MO Center= -4.4D-01, 1.1D+00, 7.5D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.548985 4 C s 39 4.110746 2 C s
64 3.454038 3 C s 155 3.435861 6 C s
93 3.303140 4 C s 180 2.907068 7 C s
101 -2.823365 4 C s 43 2.677318 2 C s
217 -2.612032 8 N s 89 -2.516571 4 C s
Vector 356 Occ=0.000000D+00 E= 3.548520D+01
MO Center= -8.7D-01, 1.2D+00, 1.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.810571 3 C s 184 -5.596431 7 C s
97 -4.848124 4 C s 64 4.032342 3 C s
155 3.543381 6 C s 60 -3.353072 3 C s
43 -2.950036 2 C s 85 -2.807264 3 C dyy
180 -2.816059 7 C s 176 2.502212 7 C s
Vector 357 Occ=0.000000D+00 E= 3.563984D+01
MO Center= -7.2D-01, 1.2D+00, 1.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.985418 2 C s 97 -4.261893 4 C s
126 4.073031 5 C s 35 3.611134 2 C s
93 -3.302517 4 C s 31 -3.149562 2 C s
68 -2.993191 3 C s 53 -2.631545 2 C dxx
89 2.546372 4 C s 184 -2.310567 7 C s
Vector 358 Occ=0.000000D+00 E= 3.571366D+01
MO Center= 1.2D-01, 4.2D-01, -9.3D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.593035 5 C s 155 -5.361829 6 C s
180 -4.124031 7 C s 122 3.562257 5 C s
118 -3.087752 5 C s 93 2.781755 4 C s
176 2.604765 7 C s 143 -2.499274 5 C dyy
140 -2.445720 5 C dxx 145 -2.110598 5 C dzz
Vector 359 Occ=0.000000D+00 E= 3.588164D+01
MO Center= -2.6D-01, 2.1D-01, 3.5D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.241482 6 C s 39 -4.553409 2 C s
151 4.534394 6 C s 35 -3.349087 2 C s
147 -3.333287 6 C s 122 2.986282 5 C s
217 -2.862189 8 N s 172 -2.628364 6 C dyy
31 2.460144 2 C s 169 -2.169038 6 C dxx
Vector 360 Occ=0.000000D+00 E= 3.629803D+01
MO Center= -3.2D-01, 5.3D-01, 5.2D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.733643 6 C s 126 4.475046 5 C s
184 4.485972 7 C s 39 -3.721056 2 C s
97 -3.378379 4 C s 180 3.304005 7 C s
151 -3.187380 6 C s 122 2.906995 5 C s
68 2.845261 3 C s 93 -2.784554 4 C s
Vector 361 Occ=0.000000D+00 E= 5.060956D+01
MO Center= 9.2D-01, -1.7D+00, -1.5D-01, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.887088 8 N s 209 5.547930 8 N s
205 -4.501799 8 N s 230 -2.744958 8 N dyy
227 -2.715458 8 N dxx 232 -2.673609 8 N dzz
204 2.647909 8 N s 226 -2.655347 8 N dzz
221 -2.628109 8 N dxx 224 -2.631734 8 N dyy
Vector 362 Occ=0.000000D+00 E= 6.697189D+01
MO Center= 3.3D-01, -1.7D+00, -4.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.702471 8 N s 271 4.577556 10 O s
242 4.354980 9 O s 275 -3.771105 10 O s
246 -3.686575 9 O s 267 3.426043 10 O s
238 3.208208 9 O s 72 2.994048 3 C s
10 -2.960606 1 O s 263 -2.856229 10 O s
Vector 363 Occ=0.000000D+00 E= 6.712681D+01
MO Center= -1.9D+00, 1.5D-01, 2.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.976905 1 O s 6 4.551795 1 O s
217 4.510473 8 N s 2 -3.771901 1 O s
14 -2.883234 1 O s 72 2.841370 3 C s
43 2.626027 2 C s 242 2.600953 9 O s
39 2.581514 2 C s 246 -2.591306 9 O s
Vector 364 Occ=0.000000D+00 E= 6.736019D+01
MO Center= 2.0D+00, 7.5D-01, -2.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.451911 11 O s 296 5.018453 11 O s
126 4.533703 5 C s 292 -4.245473 11 O s
155 -3.977607 6 C s 97 -3.789824 4 C s
127 -3.189787 5 C px 68 3.123540 3 C s
184 2.952136 7 C s 304 -2.853403 11 O s
Vector 365 Occ=0.000000D+00 E= 6.772784D+01
MO Center= 1.1D+00, -2.2D+00, -1.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -7.526599 10 O s 246 7.407656 9 O s
271 6.058138 10 O s 242 -5.983671 9 O s
218 -4.110578 8 N px 267 3.657695 10 O s
238 -3.611273 9 O s 220 3.146043 8 N pz
263 -3.140064 10 O s 234 3.100759 9 O s
center of mass
--------------
x = 0.04148480 y = -0.10273032 z = -0.00659159
moments of inertia (a.u.)
------------------
1380.581951721160 453.646567395056 261.996385134283
453.646567395056 1616.042642991485 -54.075526413610
261.996385134283 -54.075526413610 2851.487771141129
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 -0.710261 -0.415588 -0.415588 0.120915
1 0 1 0 2.647644 1.649213 1.649213 -0.650781
1 0 0 1 0.161603 0.025221 0.025221 0.111160
2 2 0 0 -44.075317 -430.669310 -430.669310 817.263302
2 1 1 0 2.288674 115.975913 115.975913 -229.663152
2 1 0 1 0.877305 68.873523 68.873523 -136.869742
2 0 2 0 -43.930288 -371.194821 -371.194821 698.459354
2 0 1 1 0.468538 -13.776374 -13.776374 28.021287
2 0 0 2 -48.521000 -42.795527 -42.795527 37.070054
Line search:
step= 1.00 grad=-7.5D-06 hess= 2.7D-06 energy= -586.755998 mode=accept
new step= 1.00 predicted energy= -586.755998
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 9
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -3.17146836 0.72376920 0.43846235
2 C 6.0000 -1.81193502 0.78421451 0.25844300
3 C 6.0000 -1.10230451 1.98967069 0.16954309
4 C 6.0000 0.27689774 1.97861978 -0.01632886
5 C 6.0000 0.99507823 0.77997815 -0.13548639
6 C 6.0000 0.26188256 -0.42196400 -0.04166009
7 C 6.0000 -1.11793104 -0.41919059 0.16679438
8 N 7.0000 0.91612934 -1.73926664 -0.14834533
9 O 8.0000 1.95405121 -1.81432978 -0.81123485
10 O 8.0000 0.36319875 -2.69065799 0.42194933
11 O 8.0000 2.34756889 0.76531467 -0.29604829
12 H 1.0000 -3.52425494 1.62686243 0.48561792
13 H 1.0000 -1.62687845 2.94425061 0.24817896
14 H 1.0000 0.81956846 2.92492362 -0.07106828
15 H 1.0000 -1.63896496 -1.36966791 0.25924776
16 H 1.0000 2.66467831 1.68337925 -0.25759471
Atomic Mass
-----------
O 15.994910
C 12.000000
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 596.8025714263
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.1209149087 -0.6507809578 0.1111603278
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 369
number of shells: 151
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 18.0 434
C 0.70 49 15.0 434
N 0.65 49 16.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 764
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.73136E-07
Largest S eigenvalue : 8.27107E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
6.73D-07 1.77D-06 6.07D-06 8.27D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Time after variat. SCF: 3503.1
Time prior to 1st pass: 3503.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250574
Stack Space remaining (MW): 62.26 62256852
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -586.7559977312 -1.18D+03 7.06D-07 1.72D-08 3532.2
d= 0,ls=0.0,diis 2 -586.7559977203 1.10D-08 5.38D-07 9.57D-08 3560.9
Total DFT energy = -586.755997720271
One electron energy = -1984.796952926050
Coulomb energy = 876.189881219876
Exchange-Corr. energy = -74.951497440366
Nuclear repulsion energy = 596.802571426269
Numeric. integr. density = 79.999993367997
Total iterative time = 57.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.881137D+01
MO Center= 2.3D+00, 7.7D-01, -3.0D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.553295 11 O s 292 0.461800 11 O s
300 0.047630 11 O s 126 0.029593 5 C s
155 -0.026590 6 C s
Vector 2 Occ=2.000000D+00 E=-1.880713D+01
MO Center= -3.2D+00, 7.2D-01, 4.4D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.553288 1 O s 2 0.461856 1 O s
10 0.043435 1 O s
Vector 3 Occ=2.000000D+00 E=-1.878162D+01
MO Center= 2.0D+00, -1.8D+00, -8.1D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.553241 9 O s 234 0.461880 9 O s
246 -0.055808 9 O s 242 0.048484 9 O s
217 0.038299 8 N s
Vector 4 Occ=2.000000D+00 E=-1.878071D+01
MO Center= 3.6D-01, -2.7D+00, 4.2D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.553245 10 O s 263 0.461878 10 O s
275 -0.055200 10 O s 271 0.048283 10 O s
217 0.037746 8 N s 72 0.031710 3 C s
Vector 5 Occ=2.000000D+00 E=-1.420916D+01
MO Center= 9.2D-01, -1.7D+00, -1.5D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.559856 8 N s 205 0.455966 8 N s
213 0.054279 8 N s 209 0.027199 8 N s
Vector 6 Occ=2.000000D+00 E=-9.984885D+00
MO Center= 1.0D+00, 7.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565884 5 C s 118 0.450591 5 C s
126 0.056960 5 C s 122 0.040941 5 C s
Vector 7 Occ=2.000000D+00 E=-9.974037D+00
MO Center= -1.8D+00, 7.8D-01, 2.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565873 2 C s 31 0.450625 2 C s
39 0.071040 2 C s 35 0.037194 2 C s
53 -0.025404 2 C dxx
Vector 8 Occ=2.000000D+00 E=-9.959816D+00
MO Center= 2.6D-01, -4.2D-01, -4.2D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565845 6 C s 147 0.450450 6 C s
155 0.061691 6 C s 151 0.037866 6 C s
217 -0.030121 8 N s 172 -0.025757 6 C dyy
Vector 9 Occ=2.000000D+00 E=-9.926393D+00
MO Center= -1.1D+00, 2.0D+00, 1.7D-01, r^2= 6.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.560200 3 C s 60 0.446254 3 C s
88 0.079114 4 C s 89 0.063123 4 C s
68 0.043592 3 C s 64 0.043254 3 C s
155 0.028670 6 C s
Vector 10 Occ=2.000000D+00 E=-9.924962D+00
MO Center= 2.5D-01, 2.0D+00, -1.3D-02, r^2= 6.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.560211 4 C s 89 0.446247 4 C s
59 -0.079208 3 C s 60 -0.062993 3 C s
97 0.047418 4 C s 93 0.040698 4 C s
184 0.030678 7 C s
Vector 11 Occ=2.000000D+00 E=-9.917981D+00
MO Center= -1.1D+00, -4.2D-01, 1.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565769 7 C s 176 0.450543 7 C s
180 0.046343 7 C s 101 -0.038375 4 C s
43 0.035735 2 C s 97 0.035506 4 C s
184 0.031129 7 C s
Vector 12 Occ=2.000000D+00 E=-1.127694D+00
MO Center= 1.0D+00, -2.0D+00, -1.8D-01, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.397836 8 N s 238 0.266437 9 O s
267 0.258854 10 O s 242 0.147896 9 O s
271 0.144384 10 O s 213 0.142540 8 N s
205 -0.139157 8 N s 204 -0.093442 8 N s
234 -0.090822 9 O s 217 0.088722 8 N s
Vector 13 Occ=2.000000D+00 E=-1.004861D+00
MO Center= 2.1D+00, 8.8D-01, -2.5D-01, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.498892 11 O s 300 0.335874 11 O s
292 -0.168468 11 O s 126 0.159366 5 C s
122 0.145091 5 C s 155 -0.116924 6 C s
291 -0.110469 11 O s 127 -0.092640 5 C px
97 -0.087622 4 C s 360 0.085846 16 H s
Vector 14 Occ=2.000000D+00 E=-9.972453D-01
MO Center= -2.9D+00, 8.7D-01, 4.1D-01, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.504679 1 O s 10 0.331519 1 O s
2 -0.169969 1 O s 35 0.144981 2 C s
39 0.117496 2 C s 1 -0.111492 1 O s
320 0.087407 12 H s 184 -0.079974 7 C s
36 -0.072674 2 C px 68 -0.068180 3 C s
Vector 15 Occ=2.000000D+00 E=-9.646498D-01
MO Center= 1.1D+00, -2.0D+00, -1.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.354916 9 O s 267 -0.356576 10 O s
271 -0.236530 10 O s 242 0.233422 9 O s
210 0.154320 8 N px 263 0.120103 10 O s
234 -0.119386 9 O s 212 -0.118772 8 N pz
206 0.107976 8 N px 208 -0.082944 8 N pz
Vector 16 Occ=2.000000D+00 E=-8.152227D-01
MO Center= -2.2D-01, 4.5D-01, 3.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.263971 6 C s 180 0.206815 7 C s
93 0.179345 4 C s 122 0.178009 5 C s
64 0.176612 3 C s 35 0.158537 2 C s
296 -0.105258 11 O s 147 -0.095189 6 C s
6 -0.090562 1 O s 184 0.080581 7 C s
Vector 17 Occ=2.000000D+00 E=-7.430165D-01
MO Center= -4.0D-02, 3.2D-01, 9.1D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.259542 6 C s 64 0.246198 3 C s
93 0.222864 4 C s 211 -0.132400 8 N py
209 -0.128690 8 N s 267 0.123002 10 O s
35 0.119933 2 C s 238 0.115638 9 O s
217 0.113658 8 N s 271 0.097778 10 O s
Vector 18 Occ=2.000000D+00 E=-7.016114D-01
MO Center= -5.8D-01, 6.6D-01, 9.0D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.265865 2 C s 180 0.255211 7 C s
122 -0.241107 5 C s 93 -0.205077 4 C s
296 0.114003 11 O s 6 -0.110421 1 O s
184 0.101120 7 C s 176 -0.094405 7 C s
31 -0.091395 2 C s 43 -0.084461 2 C s
Vector 19 Occ=2.000000D+00 E=-6.471946D-01
MO Center= 1.2D-02, 2.1D-01, 2.9D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.262929 3 C s 122 -0.216946 5 C s
209 0.215966 8 N s 180 -0.154962 7 C s
267 -0.145566 10 O s 238 -0.141684 9 O s
153 -0.133056 6 C py 213 0.129337 8 N s
271 -0.128457 10 O s 211 0.127418 8 N py
Vector 20 Occ=2.000000D+00 E=-5.986024D-01
MO Center= 2.9D-01, 8.3D-01, -1.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.221284 4 C s 180 0.181531 7 C s
35 -0.173591 2 C s 122 -0.148484 5 C s
97 0.129078 4 C s 297 0.123963 11 O px
298 0.122779 11 O py 124 0.119604 5 C py
152 -0.106606 6 C px 361 0.100364 16 H s
Vector 21 Occ=2.000000D+00 E=-5.740190D-01
MO Center= -1.2D+00, 4.7D-01, 1.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.176991 8 N s 7 0.175146 1 O px
8 -0.137194 1 O py 151 -0.137338 6 C s
35 0.132762 2 C s 11 0.122888 1 O px
321 -0.122551 12 H s 3 0.120024 1 O px
93 0.119113 4 C s 238 -0.119169 9 O s
Vector 22 Occ=2.000000D+00 E=-5.274010D-01
MO Center= 5.6D-01, 5.4D-01, -7.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.225346 3 C s 130 -0.168479 5 C s
102 0.158964 4 C px 297 -0.159516 11 O px
123 0.150626 5 C px 184 0.137041 7 C s
298 -0.136866 11 O py 132 -0.123198 5 C py
180 0.120738 7 C s 209 -0.117003 8 N s
Vector 23 Occ=2.000000D+00 E=-5.081135D-01
MO Center= 1.4D-01, -5.8D-01, 6.6D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -0.200918 10 O s 267 -0.193592 10 O s
209 0.191599 8 N s 242 -0.166298 9 O s
238 -0.164636 9 O s 151 -0.154741 6 C s
297 -0.142893 11 O px 7 -0.140216 1 O px
101 -0.132759 4 C s 180 0.121825 7 C s
Vector 24 Occ=2.000000D+00 E=-4.873627D-01
MO Center= 3.4D-01, -3.4D-01, -8.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.196797 4 C s 210 0.166640 8 N px
72 0.165434 3 C s 212 0.165481 8 N pz
43 -0.144513 2 C s 241 0.129020 9 O pz
124 -0.120504 5 C py 65 0.116277 3 C px
94 -0.113538 4 C px 37 -0.111020 2 C py
Vector 25 Occ=2.000000D+00 E=-4.748150D-01
MO Center= 4.7D-01, -7.2D-01, -8.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.215887 8 N pz 72 0.184511 3 C s
211 0.145817 8 N py 239 0.142106 9 O px
208 0.140942 8 N pz 270 0.135161 10 O pz
216 0.131604 8 N pz 130 -0.130214 5 C s
242 0.118543 9 O s 238 0.116665 9 O s
Vector 26 Occ=2.000000D+00 E=-4.638428D-01
MO Center= -2.8D-01, -5.9D-01, 1.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 0.195512 10 O s 267 0.175296 10 O s
212 -0.142293 8 N pz 211 0.140435 8 N py
269 -0.125779 10 O py 36 0.115308 2 C px
7 -0.112301 1 O px 331 -0.111838 13 H s
268 -0.108124 10 O px 43 0.101510 2 C s
Vector 27 Occ=2.000000D+00 E=-4.524154D-01
MO Center= 5.8D-01, -8.9D-01, -1.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -0.213481 9 O s 210 0.203588 8 N px
238 -0.176726 9 O s 271 0.170331 10 O s
239 -0.145925 9 O px 269 -0.144043 10 O py
267 0.138902 10 O s 206 0.132833 8 N px
241 0.132149 9 O pz 65 -0.111367 3 C px
Vector 28 Occ=2.000000D+00 E=-4.186685D-01
MO Center= -2.2D-01, 1.1D+00, 5.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.208405 4 C py 341 0.191014 14 H s
91 0.145808 4 C py 340 0.144143 14 H s
182 0.142739 7 C py 351 -0.135617 15 H s
64 -0.114901 3 C s 122 -0.115276 5 C s
151 0.111198 6 C s 35 0.110398 2 C s
Vector 29 Occ=2.000000D+00 E=-4.036534D-01
MO Center= -5.0D-01, 5.2D-01, 5.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.179598 7 C px 152 0.165648 6 C px
177 -0.128672 7 C px 37 -0.123461 2 C py
331 0.119842 13 H s 7 -0.115597 1 O px
148 0.115920 6 C px 66 0.113704 3 C py
65 -0.097019 3 C px 122 0.093571 5 C s
Vector 30 Occ=2.000000D+00 E=-3.994369D-01
MO Center= -1.6D-01, 6.9D-01, 3.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.172993 5 C pz 299 0.172616 11 O pz
38 0.154842 2 C pz 9 0.146815 1 O pz
303 0.144852 11 O pz 13 0.124274 1 O pz
295 0.117281 11 O pz 96 0.114631 4 C pz
67 0.109930 3 C pz 121 0.109958 5 C pz
Vector 31 Occ=2.000000D+00 E=-3.872858D-01
MO Center= -7.8D-01, 3.9D-01, 1.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.189397 1 O py 10 -0.170331 1 O s
351 0.154356 15 H s 297 0.144133 11 O px
12 0.140199 1 O py 298 -0.135579 11 O py
6 -0.134365 1 O s 4 0.132187 1 O py
182 -0.128972 7 C py 186 -0.129196 7 C py
Vector 32 Occ=2.000000D+00 E=-3.712933D-01
MO Center= -5.8D-01, 7.7D-01, 8.8D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.239148 1 O pz 299 -0.228834 11 O pz
13 0.205628 1 O pz 303 -0.195006 11 O pz
38 0.172036 2 C pz 5 0.162902 1 O pz
295 -0.155800 11 O pz 125 -0.150178 5 C pz
34 0.110944 2 C pz 121 -0.097323 5 C pz
Vector 33 Occ=2.000000D+00 E=-3.464790D-01
MO Center= 5.5D-01, 9.4D-01, -5.9D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 0.231463 11 O py 101 -0.190663 4 C s
300 -0.177177 11 O s 302 0.176315 11 O py
72 -0.162449 3 C s 294 0.161029 11 O py
297 -0.158773 11 O px 94 -0.153043 4 C px
65 0.145619 3 C px 8 0.144514 1 O py
Vector 34 Occ=2.000000D+00 E=-3.379831D-01
MO Center= -1.4D+00, 8.4D-01, 2.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.185548 1 O py 72 -0.175649 3 C s
37 -0.169667 2 C py 10 -0.159389 1 O s
41 -0.154984 2 C py 66 0.155552 3 C py
12 0.144024 1 O py 182 0.136526 7 C py
4 0.129887 1 O py 130 0.128816 5 C s
Vector 35 Occ=2.000000D+00 E=-2.985276D-01
MO Center= -3.7D-01, 6.6D-01, 5.5D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.243458 1 O pz 299 0.241052 11 O pz
13 0.215940 1 O pz 303 0.212616 11 O pz
5 0.166076 1 O pz 295 0.164301 11 O pz
154 -0.136214 6 C pz 96 -0.119553 4 C pz
183 -0.119435 7 C pz 67 -0.116497 3 C pz
Vector 36 Occ=2.000000D+00 E=-2.754875D-01
MO Center= 1.1D+00, -2.1D+00, -1.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.317022 3 C s 241 0.260614 9 O pz
270 -0.259582 10 O pz 130 -0.254494 5 C s
217 0.236959 8 N s 245 0.227443 9 O pz
274 -0.227827 10 O pz 239 0.178637 9 O px
159 -0.177644 6 C s 237 0.178059 9 O pz
Vector 37 Occ=2.000000D+00 E=-2.698315D-01
MO Center= -1.9D-01, 1.3D-01, 1.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.190145 3 C pz 154 -0.187499 6 C pz
96 0.186018 4 C pz 268 0.183364 10 O px
272 0.163421 10 O px 183 -0.155878 7 C pz
71 0.147640 3 C pz 158 -0.146515 6 C pz
100 0.145329 4 C pz 264 0.127337 10 O px
Vector 38 Occ=2.000000D+00 E=-2.590543D-01
MO Center= 9.9D-01, -1.8D+00, -1.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.267342 9 O py 244 0.240480 9 O py
269 0.238634 10 O py 273 0.206022 10 O py
217 -0.196549 8 N s 236 0.186964 9 O py
265 0.168905 10 O py 268 -0.122811 10 O px
153 0.120469 6 C py 272 -0.120585 10 O px
Vector 39 Occ=2.000000D+00 E=-2.379875D-01
MO Center= 9.7D-01, -1.8D+00, -2.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.305237 9 O py 244 0.280240 9 O py
268 0.216922 10 O px 236 0.210025 9 O py
272 0.188998 10 O px 270 -0.151845 10 O pz
264 0.150949 10 O px 273 -0.133416 10 O py
274 -0.129164 10 O pz 269 -0.124341 10 O py
Vector 40 Occ=2.000000D+00 E=-2.105409D-01
MO Center= -4.6D-01, 7.0D-01, 6.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.205958 1 O pz 299 -0.195710 11 O pz
13 0.193833 1 O pz 38 -0.184178 2 C pz
303 -0.184541 11 O pz 125 0.180182 5 C pz
42 -0.166201 2 C pz 129 0.163105 5 C pz
5 0.140841 1 O pz 183 -0.138251 7 C pz
Vector 41 Occ=0.000000D+00 E=-1.211014D-01
MO Center= 6.0D-01, -1.1D+00, -1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.320524 3 C s 216 -0.253158 8 N pz
212 -0.238403 8 N pz 130 -0.213518 5 C s
245 0.203437 9 O pz 274 0.195383 10 O pz
241 0.192930 9 O pz 270 0.182827 10 O pz
214 -0.167264 8 N px 71 -0.165873 3 C pz
Vector 42 Occ=0.000000D+00 E=-6.316309D-02
MO Center= -5.9D-02, 5.5D-01, 1.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.444573 4 C pz 100 0.330091 4 C pz
162 -0.328747 6 C pz 191 0.315571 7 C pz
75 -0.297268 3 C pz 187 0.279243 7 C pz
96 0.238296 4 C pz 220 0.228564 8 N pz
246 0.206933 9 O s 71 -0.205354 3 C pz
Vector 43 Occ=0.000000D+00 E=-4.105756D-02
MO Center= -3.0D-01, 1.7D+00, 2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.761197 2 C s 343 -0.761694 14 H s
333 -0.738167 13 H s 217 0.619234 8 N s
74 0.510405 3 C py 161 0.479143 6 C py
101 -0.444311 4 C s 103 0.438773 4 C py
45 0.431010 2 C py 188 0.400275 7 C s
Vector 44 Occ=0.000000D+00 E=-3.929581D-02
MO Center= -1.2D+00, 1.7D+00, -8.8D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.085583 2 C s 333 -0.961129 13 H s
343 -0.766044 14 H s 74 0.714358 3 C py
72 0.644309 3 C s 102 0.623479 4 C px
101 -0.505782 4 C s 161 0.507270 6 C py
323 -0.470837 12 H s 45 0.406119 2 C py
Vector 45 Occ=0.000000D+00 E=-3.467452D-02
MO Center= 1.1D-01, 2.3D+00, 8.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -1.690924 4 C s 43 1.675612 2 C s
72 1.358403 3 C s 103 -1.184214 4 C py
343 1.115492 14 H s 130 -1.094915 5 C s
74 0.987224 3 C py 73 0.954721 3 C px
102 0.837742 4 C px 333 -0.702520 13 H s
Vector 46 Occ=0.000000D+00 E=-9.172711D-03
MO Center= -3.3D-01, 2.7D+00, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.495930 4 C s 72 2.435635 3 C s
333 -1.764871 13 H s 343 -1.667405 14 H s
217 -1.089750 8 N s 43 -1.000640 2 C s
73 -0.928579 3 C px 323 0.849002 12 H s
102 0.808299 4 C px 363 0.792810 16 H s
Vector 47 Occ=0.000000D+00 E= 8.559622D-03
MO Center= -1.2D+00, -1.0D+00, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 3.579216 15 H s 43 -3.250562 2 C s
102 -3.155214 4 C px 190 3.061334 7 C py
101 2.894871 4 C s 161 -2.805972 6 C py
217 -2.539560 8 N s 132 2.112294 5 C py
45 -1.786827 2 C py 189 1.783036 7 C px
Vector 48 Occ=0.000000D+00 E= 2.162844D-02
MO Center= -9.2D-01, 6.0D-01, 1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.906708 3 C s 130 -4.190545 5 C s
333 -3.606401 13 H s 217 3.527328 8 N s
102 3.122097 4 C px 74 2.771350 3 C py
353 2.568970 15 H s 132 -2.209091 5 C py
159 -2.196154 6 C s 188 -1.835297 7 C s
Vector 49 Occ=0.000000D+00 E= 3.377271D-02
MO Center= -2.9D-01, 2.1D+00, -9.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.920385 14 H s 103 -4.617419 4 C py
333 -3.897794 13 H s 72 3.376911 3 C s
101 -3.292605 4 C s 74 3.063023 3 C py
43 2.798438 2 C s 130 -1.994457 5 C s
363 -1.700291 16 H s 73 1.646620 3 C px
Vector 50 Occ=0.000000D+00 E= 3.821808D-02
MO Center= -5.2D-01, 1.6D+00, 3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 1.211747 9 O s 72 1.001207 3 C s
162 -0.986911 6 C pz 218 -0.869580 8 N px
220 0.856942 8 N pz 275 -0.798512 10 O s
133 0.762077 5 C pz 343 0.765059 14 H s
43 0.698860 2 C s 75 0.684585 3 C pz
Vector 51 Occ=0.000000D+00 E= 5.555614D-02
MO Center= -2.2D-01, 8.3D-01, 3.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.024864 3 C s 130 -3.626396 5 C s
159 -2.655228 6 C s 160 -2.157389 6 C px
217 2.132970 8 N s 132 -2.090168 5 C py
101 2.042248 4 C s 44 -1.920211 2 C px
188 -1.832689 7 C s 161 1.740737 6 C py
Vector 52 Occ=0.000000D+00 E= 5.811758D-02
MO Center= -3.0D-01, -1.9D-01, -3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.532625 3 C s 130 -6.027516 5 C s
159 -3.850560 6 C s 102 3.746326 4 C px
132 -3.583758 5 C py 44 -3.316866 2 C px
161 3.243530 6 C py 73 3.169387 3 C px
160 -2.915995 6 C px 333 2.812850 13 H s
Vector 53 Occ=0.000000D+00 E= 6.164207D-02
MO Center= -8.2D-01, 2.1D+00, 1.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.332344 2 C s 130 2.104831 5 C s
323 -2.055866 12 H s 343 -2.005437 14 H s
102 1.979010 4 C px 188 1.924385 7 C s
159 1.884759 6 C s 45 1.873334 2 C py
73 -1.880006 3 C px 333 -1.699782 13 H s
Vector 54 Occ=0.000000D+00 E= 6.902053D-02
MO Center= 6.5D-01, 1.1D+00, -6.1D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.922746 4 C s 43 -4.809774 2 C s
44 -3.969504 2 C px 74 -3.546451 3 C py
102 -3.397812 4 C px 363 3.255288 16 H s
353 -2.914874 15 H s 73 -2.883477 3 C px
190 -2.658063 7 C py 323 -2.517529 12 H s
Vector 55 Occ=0.000000D+00 E= 7.167887D-02
MO Center= -3.4D-01, 4.6D-01, 3.1D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.731792 3 C s 102 1.648527 4 C px
132 -1.578630 5 C py 130 -1.518278 5 C s
75 -1.195087 3 C pz 101 0.924737 4 C s
343 -0.862139 14 H s 161 0.834783 6 C py
133 0.786616 5 C pz 159 -0.776292 6 C s
Vector 56 Occ=0.000000D+00 E= 8.087109D-02
MO Center= -9.5D-01, 1.5D+00, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.170091 3 C s 102 9.240648 4 C px
130 -8.608500 5 C s 132 -6.329337 5 C py
73 6.255675 3 C px 43 5.793895 2 C s
343 -5.331182 14 H s 159 -3.671263 6 C s
323 2.222593 12 H s 161 2.052106 6 C py
Vector 57 Occ=0.000000D+00 E= 9.248098D-02
MO Center= -9.0D-01, 2.4D+00, 5.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 -6.138010 13 H s 101 5.825200 4 C s
73 -4.593074 3 C px 161 4.433241 6 C py
43 -4.005810 2 C s 74 3.388430 3 C py
217 3.368456 8 N s 130 3.081874 5 C s
103 2.879846 4 C py 45 -2.377430 2 C py
Vector 58 Occ=0.000000D+00 E= 9.445681D-02
MO Center= -2.5D-01, 7.2D-01, 3.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.027299 2 C s 102 9.816021 4 C px
101 -9.308580 4 C s 72 8.758775 3 C s
73 8.479689 3 C px 130 -7.741728 5 C s
132 -5.100470 5 C py 343 -4.473994 14 H s
74 3.448587 3 C py 45 3.113467 2 C py
Vector 59 Occ=0.000000D+00 E= 9.804178D-02
MO Center= -6.6D-01, 7.2D-01, -2.0D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.704291 2 C pz 217 2.444407 8 N s
43 -2.366035 2 C s 133 -2.087926 5 C pz
101 1.959604 4 C s 72 -1.938021 3 C s
102 -1.818619 4 C px 191 -1.817263 7 C pz
162 1.788865 6 C pz 74 -1.613980 3 C py
Vector 60 Occ=0.000000D+00 E= 1.031057D-01
MO Center= 3.3D-01, 8.6D-01, -1.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.243901 4 C s 217 7.982396 8 N s
131 6.320628 5 C px 72 6.256620 3 C s
43 -5.407978 2 C s 74 -5.312116 3 C py
44 -5.223793 2 C px 159 -5.080518 6 C s
333 4.613269 13 H s 130 -4.467278 5 C s
Vector 61 Occ=0.000000D+00 E= 1.068975D-01
MO Center= -4.4D-01, -8.3D-03, 3.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.203610 3 C s 101 9.048850 4 C s
130 -7.451811 5 C s 132 -6.347486 5 C py
43 -5.280227 2 C s 45 -5.042538 2 C py
159 -4.813527 6 C s 74 -4.226727 3 C py
103 -4.219763 4 C py 333 3.930197 13 H s
Vector 62 Occ=0.000000D+00 E= 1.136520D-01
MO Center= -3.9D-02, 4.9D-01, -1.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.662993 3 C s 101 5.252285 4 C s
43 -4.375550 2 C s 45 -3.993425 2 C py
130 -3.867332 5 C s 133 -3.374880 5 C pz
132 -2.462548 5 C py 73 -2.263895 3 C px
103 -2.167337 4 C py 104 2.175803 4 C pz
Vector 63 Occ=0.000000D+00 E= 1.152912D-01
MO Center= -4.1D-01, 4.6D-01, 9.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.172975 2 C s 162 3.139022 6 C pz
101 -2.820675 4 C s 75 2.784513 3 C pz
73 2.461382 3 C px 46 -2.164050 2 C pz
104 -2.172395 4 C pz 102 1.984686 4 C px
45 1.701808 2 C py 130 -1.534876 5 C s
Vector 64 Occ=0.000000D+00 E= 1.206751D-01
MO Center= -8.1D-01, 1.0D+00, 9.6D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.723426 4 C s 72 17.104129 3 C s
43 -15.908115 2 C s 45 -11.246107 2 C py
103 -10.729664 4 C py 130 -9.796187 5 C s
188 -7.748484 7 C s 343 7.693105 14 H s
73 -7.625126 3 C px 159 -6.982182 6 C s
Vector 65 Occ=0.000000D+00 E= 1.232390D-01
MO Center= -1.1D+00, -7.4D-02, 1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -23.206937 4 C s 43 22.773537 2 C s
73 12.139072 3 C px 45 10.502925 2 C py
74 8.264406 3 C py 190 -8.024440 7 C py
353 -7.881794 15 H s 217 7.057977 8 N s
102 6.099219 4 C px 188 5.915885 7 C s
Vector 66 Occ=0.000000D+00 E= 1.308247D-01
MO Center= 7.3D-02, 7.8D-01, -4.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.965203 4 C s 72 17.344417 3 C s
130 -12.200952 5 C s 43 -11.813612 2 C s
132 -11.427396 5 C py 159 -8.480021 6 C s
74 -7.515486 3 C py 102 5.819519 4 C px
188 -5.818526 7 C s 45 -4.221399 2 C py
Vector 67 Occ=0.000000D+00 E= 1.431688D-01
MO Center= 1.9D-01, 2.9D-01, 1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.300348 3 C s 102 14.153868 4 C px
130 -10.945658 5 C s 132 -9.825485 5 C py
131 -8.633008 5 C px 343 -7.869917 14 H s
189 -5.397041 7 C px 353 -5.150775 15 H s
190 -4.845139 7 C py 73 4.222750 3 C px
Vector 68 Occ=0.000000D+00 E= 1.474054D-01
MO Center= 6.4D-02, 1.9D-01, 1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.519001 3 C s 132 -10.238100 5 C py
130 -9.376444 5 C s 162 -7.978648 6 C pz
101 7.457449 4 C s 275 -6.477372 10 O s
159 -6.006596 6 C s 246 5.641235 9 O s
102 5.308785 4 C px 220 5.226845 8 N pz
Vector 69 Occ=0.000000D+00 E= 1.588252D-01
MO Center= -2.0D-01, 9.7D-02, 5.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.041526 3 C s 130 -16.004510 5 C s
132 -13.240847 5 C py 102 12.444449 4 C px
159 -8.731460 6 C s 73 5.415531 3 C px
75 -5.408696 3 C pz 46 5.324489 2 C pz
188 -5.180233 7 C s 133 -5.137340 5 C pz
Vector 70 Occ=0.000000D+00 E= 1.647385D-01
MO Center= -3.2D-01, 4.8D-01, -1.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 35.808396 3 C s 130 -25.021456 5 C s
102 19.133345 4 C px 132 -17.536080 5 C py
159 -13.146740 6 C s 217 10.691535 8 N s
103 -7.855714 4 C py 188 -7.288030 7 C s
101 6.930073 4 C s 161 6.730500 6 C py
Vector 71 Occ=0.000000D+00 E= 1.688810D-01
MO Center= -4.5D-01, 3.7D-01, -9.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.748115 3 C s 130 -24.314405 5 C s
102 17.583034 4 C px 132 -16.393315 5 C py
73 13.080124 3 C px 159 -12.948243 6 C s
44 -9.979626 2 C px 160 -9.539011 6 C px
103 -8.054644 4 C py 189 7.481047 7 C px
Vector 72 Occ=0.000000D+00 E= 1.727433D-01
MO Center= -4.2D-02, -1.7D-01, -1.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.057009 2 C s 72 21.894681 3 C s
73 18.608769 3 C px 130 -17.400959 5 C s
101 -16.204876 4 C s 217 -15.060717 8 N s
102 14.705099 4 C px 103 -9.321645 4 C py
132 -7.875051 5 C py 45 7.638493 2 C py
Vector 73 Occ=0.000000D+00 E= 1.792363D-01
MO Center= -7.9D-01, 7.5D-01, 4.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.847313 3 C s 130 -22.696819 5 C s
101 18.825466 4 C s 132 -16.391834 5 C py
159 -14.037830 6 C s 188 -10.874086 7 C s
102 10.780674 4 C px 43 -10.515683 2 C s
44 -10.265354 2 C px 217 8.961306 8 N s
Vector 74 Occ=0.000000D+00 E= 1.852239D-01
MO Center= -1.6D-01, 4.7D-01, -6.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.285970 4 C s 43 -16.990998 2 C s
73 -15.181447 3 C px 217 -12.392215 8 N s
130 11.417859 5 C s 72 -9.211497 3 C s
102 -8.761985 4 C px 161 -8.645199 6 C py
132 6.883393 5 C py 160 6.825499 6 C px
Vector 75 Occ=0.000000D+00 E= 1.868119D-01
MO Center= -2.3D-02, 3.0D-01, 2.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 59.398468 4 C s 43 -49.146910 2 C s
45 -25.880243 2 C py 73 -23.435359 3 C px
72 20.741585 3 C s 74 -15.166213 3 C py
102 -13.967663 4 C px 159 -11.148651 6 C s
188 -11.123991 7 C s 131 10.739814 5 C px
Vector 76 Occ=0.000000D+00 E= 1.983815D-01
MO Center= 1.8D-01, 9.4D-02, -3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.683558 2 C s 217 -10.467004 8 N s
101 -9.861499 4 C s 102 9.728247 4 C px
73 8.520012 3 C px 72 7.384693 3 C s
161 -6.354127 6 C py 130 -5.961279 5 C s
74 4.686556 3 C py 275 4.206955 10 O s
Vector 77 Occ=0.000000D+00 E= 2.072910D-01
MO Center= -1.9D-01, -2.9D-01, 1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.012828 4 C s 43 -16.321335 2 C s
74 -9.263340 3 C py 72 9.058633 3 C s
45 -7.448853 2 C py 159 -6.145542 6 C s
130 -6.042942 5 C s 188 -5.597229 7 C s
73 -5.196002 3 C px 44 -4.824436 2 C px
Vector 78 Occ=0.000000D+00 E= 2.091961D-01
MO Center= 5.4D-01, 6.8D-02, 2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.502529 3 C s 130 -15.226841 5 C s
217 -13.502423 8 N s 132 -10.897513 5 C py
102 9.624306 4 C px 103 -8.822229 4 C py
159 -6.258903 6 C s 161 -5.612341 6 C py
188 -5.013594 7 C s 101 4.692462 4 C s
Vector 79 Occ=0.000000D+00 E= 2.181984D-01
MO Center= 1.4D-01, 6.5D-01, 2.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 44.893894 3 C s 130 -32.846252 5 C s
102 26.511788 4 C px 43 17.797932 2 C s
132 -17.264181 5 C py 103 -15.303634 4 C py
73 15.021674 3 C px 159 -14.005853 6 C s
74 12.733633 3 C py 101 -9.420157 4 C s
Vector 80 Occ=0.000000D+00 E= 2.294431D-01
MO Center= -7.4D-01, 6.0D-02, 2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.573073 4 C s 43 -15.348191 2 C s
72 12.944896 3 C s 132 -10.814437 5 C py
73 -8.674334 3 C px 189 8.031472 7 C px
45 -6.495487 2 C py 44 -6.051064 2 C px
161 5.735015 6 C py 74 -5.636061 3 C py
Vector 81 Occ=0.000000D+00 E= 2.394412D-01
MO Center= -9.2D-01, 6.0D-01, -2.6D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 20.375450 4 C px 72 19.703812 3 C s
43 18.732100 2 C s 130 -17.089158 5 C s
73 16.263686 3 C px 132 -12.919100 5 C py
101 -11.367645 4 C s 343 -6.614952 14 H s
217 -5.918483 8 N s 45 5.746117 2 C py
Vector 82 Occ=0.000000D+00 E= 2.478244D-01
MO Center= -4.4D-01, -3.4D-01, -5.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -10.317504 6 C px 72 10.149958 3 C s
218 8.494422 8 N px 44 -8.405136 2 C px
103 -8.203870 4 C py 74 7.323148 3 C py
190 -7.286536 7 C py 246 -7.149830 9 O s
189 6.846976 7 C px 161 5.957634 6 C py
Vector 83 Occ=0.000000D+00 E= 2.481457D-01
MO Center= -6.6D-01, 9.9D-02, 2.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 38.319840 3 C s 43 36.836147 2 C s
102 29.671816 4 C px 130 -28.532863 5 C s
101 -28.115423 4 C s 73 27.495915 3 C px
132 -19.441446 5 C py 103 -14.591442 4 C py
74 12.971604 3 C py 190 -11.342250 7 C py
Vector 84 Occ=0.000000D+00 E= 2.545006D-01
MO Center= -2.4D-01, 8.4D-01, -2.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.143005 2 C s 102 25.739163 4 C px
73 25.341811 3 C px 101 -24.185882 4 C s
72 23.943850 3 C s 130 -22.807141 5 C s
132 -10.119429 5 C py 45 9.967504 2 C py
103 -7.226554 4 C py 74 6.672334 3 C py
Vector 85 Occ=0.000000D+00 E= 2.605930D-01
MO Center= -4.3D-02, 4.5D-01, -1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 55.324448 3 C s 130 -36.197365 5 C s
101 30.691618 4 C s 132 -29.679734 5 C py
102 21.149336 4 C px 159 -21.182798 6 C s
45 -14.793309 2 C py 188 -14.301474 7 C s
43 -13.581120 2 C s 160 -10.433214 6 C px
Vector 86 Occ=0.000000D+00 E= 2.706164D-01
MO Center= 9.5D-01, 4.0D-01, -3.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 6.177904 5 C pz 162 -4.947964 6 C pz
46 -3.885906 2 C pz 72 3.832512 3 C s
44 3.677556 2 C px 104 -3.568922 4 C pz
217 3.553093 8 N s 191 3.455773 7 C pz
130 -3.092649 5 C s 132 -2.865050 5 C py
Vector 87 Occ=0.000000D+00 E= 2.734098D-01
MO Center= 1.1D+00, -7.1D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -26.327882 4 C s 43 26.092891 2 C s
102 19.130108 4 C px 73 18.415391 3 C px
130 -17.034026 5 C s 72 16.943895 3 C s
217 10.645158 8 N s 74 9.425234 3 C py
103 -8.686432 4 C py 45 8.638305 2 C py
Vector 88 Occ=0.000000D+00 E= 2.863521D-01
MO Center= 2.0D-01, -5.8D-01, 3.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -13.276396 4 C s 43 12.669128 2 C s
74 11.143685 3 C py 102 6.832340 4 C px
219 -6.835903 8 N py 217 -6.706491 8 N s
162 -5.893993 6 C pz 246 5.800966 9 O s
333 -5.184112 13 H s 220 5.102343 8 N pz
Vector 89 Occ=0.000000D+00 E= 2.910609D-01
MO Center= 1.6D-01, 6.5D-01, -4.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 12.574090 4 C py 343 -8.593761 14 H s
102 6.560344 4 C px 161 5.893523 6 C py
44 5.199154 2 C px 162 4.962609 6 C pz
188 4.909126 7 C s 43 4.473863 2 C s
72 -4.487777 3 C s 97 4.487028 4 C s
Vector 90 Occ=0.000000D+00 E= 2.966649D-01
MO Center= -1.0D-01, 2.5D-02, -1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 -10.098703 7 C py 103 9.682016 4 C py
45 9.529052 2 C py 72 -9.247097 3 C s
74 -8.025212 3 C py 43 6.601374 2 C s
161 6.471888 6 C py 101 -6.008964 4 C s
333 5.830126 13 H s 131 -5.656774 5 C px
Vector 91 Occ=0.000000D+00 E= 2.978790D-01
MO Center= -5.0D-01, 3.7D-01, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 30.783946 4 C s 43 -25.680049 2 C s
72 25.105638 3 C s 45 -17.241714 2 C py
130 -16.853859 5 C s 132 -13.186163 5 C py
159 -12.386974 6 C s 188 -11.663302 7 C s
189 7.717133 7 C px 44 -6.654868 2 C px
Vector 92 Occ=0.000000D+00 E= 3.079720D-01
MO Center= 4.0D-01, -6.4D-01, -3.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.478346 2 C s 101 -17.988980 4 C s
73 16.274081 3 C px 102 15.654500 4 C px
72 15.523251 3 C s 130 -11.412984 5 C s
132 -9.787998 5 C py 190 -9.781601 7 C py
45 9.158010 2 C py 103 -7.480380 4 C py
Vector 93 Occ=0.000000D+00 E= 3.149605D-01
MO Center= 1.1D-01, -1.5D-01, -9.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.601749 3 C s 130 -23.191150 5 C s
101 22.938373 4 C s 132 -16.878861 5 C py
159 -15.901519 6 C s 160 -14.527866 6 C px
74 -12.063318 3 C py 189 11.976566 7 C px
43 -11.846367 2 C s 44 -10.131354 2 C px
Vector 94 Occ=0.000000D+00 E= 3.209606D-01
MO Center= -1.8D-02, -4.3D-01, -7.8D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -18.730396 4 C s 43 18.301133 2 C s
73 10.849889 3 C px 45 10.660461 2 C py
102 6.665875 4 C px 14 -5.162994 1 O s
103 5.067349 4 C py 353 4.346719 15 H s
130 -4.150819 5 C s 343 -3.885106 14 H s
Vector 95 Occ=0.000000D+00 E= 3.271179D-01
MO Center= 1.4D+00, -4.2D-01, -1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.232122 3 C s 132 -19.543071 5 C py
130 -17.669590 5 C s 102 13.057897 4 C px
159 -10.946848 6 C s 161 10.106669 6 C py
73 9.472348 3 C px 304 -7.071611 11 O s
190 -6.999662 7 C py 131 6.749974 5 C px
Vector 96 Occ=0.000000D+00 E= 3.301705D-01
MO Center= -1.1D+00, -4.4D-01, 1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.022378 1 O s 43 -5.889433 2 C s
219 -5.279020 8 N py 101 5.116770 4 C s
72 4.558301 3 C s 155 4.233351 6 C s
132 -4.120720 5 C py 130 -4.051148 5 C s
304 3.520956 11 O s 73 -3.046282 3 C px
Vector 97 Occ=0.000000D+00 E= 3.479914D-01
MO Center= 3.3D-01, -2.5D-01, 1.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.922104 2 C s 101 -21.637416 4 C s
102 17.432466 4 C px 73 12.633894 3 C px
189 -10.968491 7 C px 131 -10.639921 5 C px
72 10.417559 3 C s 160 9.994345 6 C px
130 -9.506062 5 C s 45 8.377906 2 C py
Vector 98 Occ=0.000000D+00 E= 3.503453D-01
MO Center= -2.7D-01, -8.7D-01, 3.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 37.121622 3 C s 101 32.987059 4 C s
130 -23.406740 5 C s 43 -21.834842 2 C s
132 -16.533220 5 C py 159 -15.874006 6 C s
45 -14.764080 2 C py 188 -11.304363 7 C s
103 -9.123271 4 C py 74 -6.875887 3 C py
Vector 99 Occ=0.000000D+00 E= 3.550342D-01
MO Center= -2.7D-01, -4.9D-01, 4.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 41.426269 3 C s 130 -28.074741 5 C s
132 -22.460891 5 C py 101 20.176979 4 C s
102 16.686824 4 C px 159 -15.396611 6 C s
189 13.374338 7 C px 160 -11.783981 6 C px
188 -9.605408 7 C s 44 -8.950265 2 C px
Vector 100 Occ=0.000000D+00 E= 3.629478D-01
MO Center= 1.3D+00, -8.3D-01, -3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.876200 2 C s 101 -13.064462 4 C s
73 10.176897 3 C px 102 10.152275 4 C px
217 -8.245749 8 N s 72 7.774663 3 C s
45 6.831676 2 C py 130 -6.476850 5 C s
218 -5.908084 8 N px 306 -5.008313 11 O py
Vector 101 Occ=0.000000D+00 E= 3.855858D-01
MO Center= 7.4D-01, 1.3D-01, -4.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.657230 2 C s 72 23.260500 3 C s
130 -19.955423 5 C s 101 -19.417446 4 C s
102 19.058383 4 C px 73 18.403589 3 C px
217 -13.620543 8 N s 132 -10.566331 5 C py
304 10.189022 11 O s 103 -9.414299 4 C py
Vector 102 Occ=0.000000D+00 E= 3.873521D-01
MO Center= -7.2D-01, -2.2D-01, 8.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.605372 3 C s 217 22.515242 8 N s
130 -21.499362 5 C s 160 -16.506433 6 C px
73 16.259560 3 C px 44 -15.315467 2 C px
132 -14.477350 5 C py 102 14.252010 4 C px
189 13.890619 7 C px 43 13.324716 2 C s
Vector 103 Occ=0.000000D+00 E= 4.103505D-01
MO Center= -2.0D-01, 1.2D+00, 9.5D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.521507 3 C s 101 18.035357 4 C s
217 15.499427 8 N s 43 -12.924396 2 C s
130 -11.303513 5 C s 132 -10.336670 5 C py
159 -8.023455 6 C s 275 -7.992894 10 O s
45 -7.676250 2 C py 188 -6.705547 7 C s
Vector 104 Occ=0.000000D+00 E= 4.296698D-01
MO Center= 2.9D-03, 3.4D-01, -4.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 28.021805 8 N s 161 12.977198 6 C py
160 -10.943958 6 C px 246 -10.937264 9 O s
159 -7.527879 6 C s 130 -7.333025 5 C s
275 -6.966956 10 O s 184 -6.803137 7 C s
72 6.607356 3 C s 132 -6.471442 5 C py
Vector 105 Occ=0.000000D+00 E= 4.331704D-01
MO Center= -8.7D-01, 9.8D-01, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.256752 3 C s 101 8.808800 4 C s
43 -8.653725 2 C s 45 -7.828811 2 C py
130 -7.774859 5 C s 44 7.507583 2 C px
103 -7.161366 4 C py 68 -7.093954 3 C s
73 -7.073667 3 C px 14 6.490877 1 O s
Vector 106 Occ=0.000000D+00 E= 4.395422D-01
MO Center= -3.4D-01, 1.0D+00, 1.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 9.965126 8 N s 246 -6.768035 9 O s
160 -6.537212 6 C px 161 5.860710 6 C py
190 -4.893414 7 C py 101 4.854220 4 C s
218 4.864725 8 N px 44 -4.001720 2 C px
189 3.808417 7 C px 72 3.671820 3 C s
Vector 107 Occ=0.000000D+00 E= 4.459903D-01
MO Center= -3.6D-01, 8.6D-01, 1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.399826 4 C s 304 8.418998 11 O s
184 7.474109 7 C s 246 7.463375 9 O s
74 -7.167834 3 C py 97 -6.754602 4 C s
72 6.560603 3 C s 43 -6.441165 2 C s
130 -6.361428 5 C s 188 -6.129500 7 C s
Vector 108 Occ=0.000000D+00 E= 4.648678D-01
MO Center= 4.3D-01, 4.4D-01, -6.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.951601 4 C s 43 -14.216826 2 C s
72 13.594877 3 C s 217 8.561159 8 N s
45 -8.193203 2 C py 132 -8.132210 5 C py
130 -6.957295 5 C s 159 -6.105547 6 C s
73 -5.919221 3 C px 161 4.906732 6 C py
Vector 109 Occ=0.000000D+00 E= 4.687236D-01
MO Center= 1.8D-01, -6.8D-01, -9.5D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -18.111807 10 O s 246 17.043731 9 O s
72 13.162684 3 C s 218 -11.457205 8 N px
220 9.383947 8 N pz 132 -8.188176 5 C py
219 -6.470067 8 N py 130 -5.926549 5 C s
102 5.558110 4 C px 184 -5.129321 7 C s
Vector 110 Occ=0.000000D+00 E= 4.704260D-01
MO Center= 1.4D-02, 5.2D-01, 7.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 14.826159 9 O s 275 -12.995466 10 O s
218 -10.665448 8 N px 220 7.972242 8 N pz
162 -5.105903 6 C pz 189 -5.062608 7 C px
219 -4.623105 8 N py 160 4.144757 6 C px
44 3.722742 2 C px 72 3.378584 3 C s
Vector 111 Occ=0.000000D+00 E= 4.880201D-01
MO Center= -1.2D+00, 8.2D-01, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.327222 3 C s 130 -23.229902 5 C s
102 17.455578 4 C px 132 -16.968797 5 C py
159 -11.148976 6 C s 73 11.087519 3 C px
44 -7.000934 2 C px 14 -6.739733 1 O s
101 6.741349 4 C s 188 -6.770447 7 C s
Vector 112 Occ=0.000000D+00 E= 4.974152D-01
MO Center= -3.2D-01, 2.9D-01, -1.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.131953 3 C s 101 13.347483 4 C s
130 -10.142823 5 C s 43 -9.227736 2 C s
132 -8.886193 5 C py 155 -8.293403 6 C s
159 -6.704288 6 C s 188 -5.540727 7 C s
45 -5.287870 2 C py 189 4.777517 7 C px
Vector 113 Occ=0.000000D+00 E= 5.043160D-01
MO Center= -2.0D-01, 9.5D-01, 1.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.382087 3 C s 101 10.222202 4 C s
217 9.254173 8 N s 130 -8.781416 5 C s
132 -8.607718 5 C py 43 -7.721121 2 C s
159 -7.250602 6 C s 155 -7.153928 6 C s
161 5.865850 6 C py 188 -5.590550 7 C s
Vector 114 Occ=0.000000D+00 E= 5.123629D-01
MO Center= -2.7D-01, 9.2D-01, 1.6D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.708539 2 C s 101 -11.777937 4 C s
102 7.382457 4 C px 73 7.094287 3 C px
39 6.821948 2 C s 72 6.299319 3 C s
126 -5.951832 5 C s 74 5.890375 3 C py
45 5.409311 2 C py 130 -4.906713 5 C s
Vector 115 Occ=0.000000D+00 E= 5.171365D-01
MO Center= 6.0D-01, 9.5D-01, 5.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.397495 2 C s 101 -29.463362 4 C s
73 15.766727 3 C px 102 13.420883 4 C px
45 12.373184 2 C py 74 11.161935 3 C py
126 -7.838286 5 C s 155 6.676582 6 C s
39 6.307629 2 C s 103 -6.061188 4 C py
Vector 116 Occ=0.000000D+00 E= 5.241473D-01
MO Center= -1.5D+00, 7.0D-01, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.446950 3 C s 130 -25.911287 5 C s
102 21.081255 4 C px 132 -17.167467 5 C py
73 16.654277 3 C px 43 14.947412 2 C s
159 -11.390071 6 C s 103 -9.289647 4 C py
101 -9.132741 4 C s 126 -7.406714 5 C s
Vector 117 Occ=0.000000D+00 E= 5.403978D-01
MO Center= -5.2D-01, 7.0D-01, 8.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.016456 3 C s 130 -24.073197 5 C s
102 16.541560 4 C px 73 14.967291 3 C px
132 -14.549044 5 C py 159 -11.814760 6 C s
43 11.129253 2 C s 103 -8.511165 4 C py
126 8.532079 5 C s 68 -7.318924 3 C s
Vector 118 Occ=0.000000D+00 E= 5.475182D-01
MO Center= -8.1D-01, 1.0D+00, 1.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 10.875330 4 C px 43 8.309313 2 C s
72 8.199251 3 C s 132 -7.554421 5 C py
130 -6.527886 5 C s 161 5.939388 6 C py
39 -5.517355 2 C s 101 -5.415214 4 C s
73 4.609657 3 C px 343 -4.151002 14 H s
Vector 119 Occ=0.000000D+00 E= 5.537485D-01
MO Center= -9.9D-02, 1.1D+00, -2.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 12.778049 4 C px 43 11.032154 2 C s
72 8.101665 3 C s 101 -8.073021 4 C s
132 -7.929576 5 C py 217 7.625206 8 N s
130 -6.864798 5 C s 161 6.573598 6 C py
39 -5.670797 2 C s 73 5.535035 3 C px
Vector 120 Occ=0.000000D+00 E= 5.677393D-01
MO Center= -4.1D-01, 1.2D+00, 2.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.495908 8 N s 101 -4.372011 4 C s
155 -4.335617 6 C s 43 4.032596 2 C s
97 3.655114 4 C s 161 3.663460 6 C py
246 -3.073162 9 O s 45 2.865882 2 C py
103 2.647636 4 C py 104 -2.377551 4 C pz
Vector 121 Occ=0.000000D+00 E= 5.799808D-01
MO Center= -3.1D-01, 4.5D-01, 1.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.202844 8 N s 68 7.514565 3 C s
39 -6.536631 2 C s 246 -5.452212 9 O s
161 5.000571 6 C py 74 3.538102 3 C py
101 -3.040040 4 C s 160 -2.708548 6 C px
185 -2.355079 7 C px 332 -2.188347 13 H s
Vector 122 Occ=0.000000D+00 E= 5.910915D-01
MO Center= -1.2D-01, 1.4D+00, 7.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.593572 4 C s 43 -11.318299 2 C s
74 -10.905579 3 C py 103 9.377833 4 C py
68 -8.390995 3 C s 97 7.765766 4 C s
132 -7.738492 5 C py 126 -6.476627 5 C s
342 -6.015509 14 H s 73 -5.443160 3 C px
Vector 123 Occ=0.000000D+00 E= 5.935664D-01
MO Center= -4.8D-01, 7.8D-01, -4.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.197062 2 C s 101 -15.086240 4 C s
73 12.585085 3 C px 45 8.647049 2 C py
190 -7.270871 7 C py 184 6.256277 7 C s
68 -5.965618 3 C s 102 5.520326 4 C px
130 -4.684771 5 C s 352 -4.385522 15 H s
Vector 124 Occ=0.000000D+00 E= 6.068843D-01
MO Center= -6.1D-01, 9.0D-01, 2.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -22.299029 4 C s 43 21.902964 2 C s
73 13.111694 3 C px 45 12.263560 2 C py
97 11.347150 4 C s 102 8.897152 4 C px
184 8.665066 7 C s 189 -7.356333 7 C px
68 -6.364190 3 C s 39 -5.212640 2 C s
Vector 125 Occ=0.000000D+00 E= 6.173233D-01
MO Center= -5.3D-01, 1.3D+00, 4.6D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.197378 3 C s 102 15.493723 4 C px
43 14.460125 2 C s 130 -13.173984 5 C s
97 12.902835 4 C s 101 -11.206531 4 C s
74 9.532155 3 C py 132 -8.449444 5 C py
73 7.316232 3 C px 190 5.687131 7 C py
Vector 126 Occ=0.000000D+00 E= 6.244683D-01
MO Center= -4.2D-01, 9.5D-01, 5.9D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.099291 5 C s 39 10.952635 2 C s
217 8.571668 8 N s 155 -7.552057 6 C s
43 5.980576 2 C s 101 -5.491137 4 C s
68 -5.033995 3 C s 246 -4.951709 9 O s
304 -4.459712 11 O s 102 3.792037 4 C px
Vector 127 Occ=0.000000D+00 E= 6.264989D-01
MO Center= -5.6D-01, 8.3D-01, -1.4D-03, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.781310 5 C s 39 10.273860 2 C s
72 7.890694 3 C s 68 -7.491903 3 C s
155 -7.430131 6 C s 217 6.765434 8 N s
43 6.149396 2 C s 130 -5.204427 5 C s
102 5.055940 4 C px 101 -4.938669 4 C s
Vector 128 Occ=0.000000D+00 E= 6.436875D-01
MO Center= -2.7D-01, 6.6D-01, 8.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.390692 2 C s 101 -9.074477 4 C s
39 8.301199 2 C s 45 8.150270 2 C py
103 7.601171 4 C py 190 -6.653152 7 C py
102 6.495314 4 C px 161 6.200206 6 C py
131 -5.760794 5 C px 72 -5.628002 3 C s
Vector 129 Occ=0.000000D+00 E= 6.450441D-01
MO Center= -7.8D-01, 2.5D-01, -8.4D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.839574 6 C s 184 4.984251 7 C s
217 -4.060794 8 N s 68 -3.918630 3 C s
213 -3.750085 8 N s 97 -3.654552 4 C s
128 3.480166 5 C py 185 -3.350442 7 C px
41 3.122216 2 C py 39 -2.942123 2 C s
Vector 130 Occ=0.000000D+00 E= 6.690475D-01
MO Center= -5.5D-01, 1.4D-01, 1.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -8.074363 6 C s 217 7.963923 8 N s
72 7.395616 3 C s 39 5.982606 2 C s
130 -5.113576 5 C s 132 -4.908076 5 C py
102 4.607332 4 C px 161 4.167925 6 C py
275 -4.171305 10 O s 185 3.429946 7 C px
Vector 131 Occ=0.000000D+00 E= 6.866681D-01
MO Center= 1.3D+00, 1.8D-01, -7.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.700055 8 N s 217 -4.792117 8 N s
101 3.561737 4 C s 161 -3.261645 6 C py
126 3.211932 5 C s 97 -3.086379 4 C s
184 -2.426464 7 C s 72 2.234890 3 C s
209 -1.863410 8 N s 43 -1.797197 2 C s
Vector 132 Occ=0.000000D+00 E= 6.896080D-01
MO Center= 1.4D-01, 6.8D-01, 3.3D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.855345 5 C s 43 -12.530180 2 C s
97 -12.243346 4 C s 72 -11.861436 3 C s
68 11.618015 3 C s 101 10.717474 4 C s
102 -8.425960 4 C px 130 8.393749 5 C s
73 -7.944713 3 C px 39 -7.417824 2 C s
Vector 133 Occ=0.000000D+00 E= 7.068959D-01
MO Center= -3.1D-01, 5.3D-01, 3.5D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.095164 7 C s 39 -10.029090 2 C s
155 -9.948489 6 C s 72 8.667212 3 C s
130 -7.412779 5 C s 101 6.776108 4 C s
132 -5.154095 5 C py 43 -4.973179 2 C s
217 4.570009 8 N s 97 -4.527218 4 C s
Vector 134 Occ=0.000000D+00 E= 7.158733D-01
MO Center= -2.7D-01, -5.2D-01, -1.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.931327 6 C s 184 -9.418398 7 C s
39 7.804890 2 C s 213 7.826102 8 N s
101 6.800704 4 C s 217 -5.032702 8 N s
43 -4.576821 2 C s 73 -3.825970 3 C px
185 -3.562228 7 C px 68 -3.421970 3 C s
Vector 135 Occ=0.000000D+00 E= 7.329952D-01
MO Center= -5.9D-01, 5.9D-01, 2.5D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.198187 4 C s 43 -2.533091 2 C s
73 -1.674509 3 C px 39 1.556131 2 C s
45 -1.431305 2 C py 187 1.374868 7 C pz
275 -1.323600 10 O s 246 1.274470 9 O s
158 -1.242690 6 C pz 220 1.168766 8 N pz
Vector 136 Occ=0.000000D+00 E= 7.440533D-01
MO Center= -1.1D+00, 8.7D-01, 3.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.517737 4 C s 184 -7.213072 7 C s
43 -6.490680 2 C s 155 5.863921 6 C s
39 5.289863 2 C s 45 -3.372478 2 C py
73 -3.388942 3 C px 185 -2.859790 7 C px
74 -2.747085 3 C py 102 -2.621367 4 C px
Vector 137 Occ=0.000000D+00 E= 7.631553D-01
MO Center= -1.1D-01, 1.8D-01, 5.4D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.444536 7 C s 39 6.849583 2 C s
213 -5.360123 8 N s 155 4.796657 6 C s
101 4.227352 4 C s 43 -3.942728 2 C s
156 -3.566955 6 C px 74 -3.025060 3 C py
128 -2.965189 5 C py 14 -2.857612 1 O s
Vector 138 Occ=0.000000D+00 E= 7.769534D-01
MO Center= -6.5D-01, 1.3D+00, 1.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.194894 2 C py 128 -8.806550 5 C py
69 8.179461 3 C px 184 7.232186 7 C s
98 6.813720 4 C px 68 -6.370283 3 C s
185 -6.256446 7 C px 70 6.067750 3 C py
99 -5.893568 4 C py 156 -5.489238 6 C px
Vector 139 Occ=0.000000D+00 E= 7.896807D-01
MO Center= 5.6D-02, 6.2D-01, -3.8D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.435192 7 C s 72 -7.532184 3 C s
41 7.288302 2 C py 157 -5.374718 6 C py
155 -5.334604 6 C s 132 5.272628 5 C py
102 -4.875032 4 C px 130 4.747616 5 C s
126 4.546449 5 C s 69 4.162525 3 C px
Vector 140 Occ=0.000000D+00 E= 8.029885D-01
MO Center= 2.9D-01, 3.4D-01, 2.4D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.775977 3 C s 130 -9.796439 5 C s
102 7.088182 4 C px 68 -6.996062 3 C s
132 -6.882781 5 C py 155 5.399622 6 C s
101 5.230611 4 C s 159 -5.054376 6 C s
103 -4.168562 4 C py 14 4.118258 1 O s
Vector 141 Occ=0.000000D+00 E= 8.115084D-01
MO Center= -3.9D-03, -5.6D-01, -1.6D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -7.225566 8 N s 72 6.608483 3 C s
126 5.859400 5 C s 155 4.891094 6 C s
41 4.657961 2 C py 130 -4.466883 5 C s
184 4.431942 7 C s 102 4.353784 4 C px
68 -4.189198 3 C s 157 -4.054427 6 C py
Vector 142 Occ=0.000000D+00 E= 8.256764D-01
MO Center= 2.6D-01, -3.1D-01, 3.1D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.761732 5 C s 157 -6.774678 6 C py
72 -6.211553 3 C s 213 -6.149551 8 N s
217 6.042471 8 N s 102 -5.991082 4 C px
132 5.634460 5 C py 41 4.870509 2 C py
39 -4.723304 2 C s 189 4.454013 7 C px
Vector 143 Occ=0.000000D+00 E= 8.538800D-01
MO Center= 1.3D-01, 1.8D-01, -1.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.663414 7 C s 156 11.419944 6 C px
128 8.954602 5 C py 97 -7.967152 4 C s
213 -6.779578 8 N s 185 5.994812 7 C px
72 -5.549401 3 C s 40 -4.883790 2 C px
98 -4.323204 4 C px 101 -4.308127 4 C s
Vector 144 Occ=0.000000D+00 E= 8.692677D-01
MO Center= 1.4D-01, 2.4D-01, -3.9D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.666930 3 C s 130 -11.412672 5 C s
132 -9.203531 5 C py 101 6.970130 4 C s
159 -6.598094 6 C s 102 6.209224 4 C px
217 5.119149 8 N s 156 -4.954974 6 C px
126 4.861412 5 C s 157 -4.830241 6 C py
Vector 145 Occ=0.000000D+00 E= 8.766032D-01
MO Center= -3.0D-01, -3.1D-01, 6.0D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 6.390081 7 C px 217 -6.397817 8 N s
73 6.054947 3 C px 275 5.922376 10 O s
72 5.241529 3 C s 184 5.213347 7 C s
43 5.175082 2 C s 130 -5.070193 5 C s
44 -4.995438 2 C px 160 -4.727599 6 C px
Vector 146 Occ=0.000000D+00 E= 9.039271D-01
MO Center= -1.1D-01, 3.1D-01, 1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.512075 7 C s 97 -7.663362 4 C s
156 7.700954 6 C px 304 7.315842 11 O s
130 -6.804278 5 C s 72 6.759841 3 C s
43 6.203468 2 C s 127 -6.209851 5 C px
102 6.159786 4 C px 73 5.762158 3 C px
Vector 147 Occ=0.000000D+00 E= 9.132489D-01
MO Center= -2.1D-01, 5.7D-01, 3.5D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.305271 4 C s 72 14.540747 3 C s
43 -12.045351 2 C s 130 -10.029793 5 C s
40 8.107206 2 C px 14 7.576107 1 O s
159 -7.347775 6 C s 45 -7.157491 2 C py
132 -7.126439 5 C py 188 -5.925585 7 C s
Vector 148 Occ=0.000000D+00 E= 9.320859D-01
MO Center= 1.2D-01, 6.8D-02, 1.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.651674 3 C s 155 -7.745901 6 C s
130 -7.087266 5 C s 132 -6.196039 5 C py
102 5.384443 4 C px 128 -5.187505 5 C py
68 -4.335344 3 C s 304 4.166489 11 O s
97 4.005953 4 C s 184 3.639519 7 C s
Vector 149 Occ=0.000000D+00 E= 9.403646D-01
MO Center= -7.9D-01, 7.7D-01, 9.2D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.739427 2 C s 101 -9.422203 4 C s
73 5.618370 3 C px 45 5.586650 2 C py
213 4.957396 8 N s 184 4.781284 7 C s
14 -4.267203 1 O s 40 -3.724503 2 C px
102 3.534916 4 C px 157 2.996133 6 C py
Vector 150 Occ=0.000000D+00 E= 9.691026D-01
MO Center= -1.4D-01, 6.3D-01, 1.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 6.104529 6 C py 213 5.859744 8 N s
101 -5.338786 4 C s 43 5.067843 2 C s
68 4.973553 3 C s 97 -3.502826 4 C s
304 -3.416531 11 O s 70 -3.240579 3 C py
14 -3.016881 1 O s 45 2.963166 2 C py
Vector 151 Occ=0.000000D+00 E= 9.963755D-01
MO Center= -1.6D-01, 5.5D-02, -4.2D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.549285 3 C s 130 -6.874542 5 C s
126 6.147117 5 C s 97 -5.922158 4 C s
101 5.812167 4 C s 157 -5.304702 6 C py
68 5.269648 3 C s 132 -4.766152 5 C py
155 -3.739602 6 C s 43 -3.712115 2 C s
Vector 152 Occ=0.000000D+00 E= 1.018321D+00
MO Center= 9.1D-01, 2.2D-01, -2.9D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.086056 6 C s 101 6.508197 4 C s
157 6.222862 6 C py 304 -5.970242 11 O s
128 5.804980 5 C py 131 5.451316 5 C px
43 -5.027809 2 C s 126 -4.359367 5 C s
72 3.743140 3 C s 214 -3.576454 8 N px
Vector 153 Occ=0.000000D+00 E= 1.022295D+00
MO Center= -4.6D-01, 7.3D-02, 7.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.578702 2 C s 68 -8.521759 3 C s
97 7.672955 4 C s 155 7.491117 6 C s
72 -7.206046 3 C s 130 5.471512 5 C s
132 4.983779 5 C py 70 4.908175 3 C py
101 -3.512417 4 C s 99 -3.395578 4 C py
Vector 154 Occ=0.000000D+00 E= 1.023160D+00
MO Center= -4.0D-01, -3.5D-01, 9.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.730780 3 C s 155 -9.390180 6 C s
130 -8.026085 5 C s 126 7.324025 5 C s
97 -6.193933 4 C s 68 5.934318 3 C s
304 5.406281 11 O s 102 5.341119 4 C px
132 -4.905786 5 C py 157 -4.666282 6 C py
Vector 155 Occ=0.000000D+00 E= 1.025776D+00
MO Center= -7.6D-01, -1.4D-01, -4.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.024602 3 C s 97 -11.279168 4 C s
68 9.687156 3 C s 130 -9.243656 5 C s
132 -6.780999 5 C py 102 5.693254 4 C px
14 -5.051430 1 O s 44 -5.035738 2 C px
128 4.542276 5 C py 101 4.418137 4 C s
Vector 156 Occ=0.000000D+00 E= 1.040815D+00
MO Center= 3.5D-01, -2.8D-02, -1.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.622456 3 C s 101 15.486546 4 C s
130 -13.318770 5 C s 126 11.257591 5 C s
184 -10.852613 7 C s 132 -10.419702 5 C py
43 -9.449896 2 C s 159 -9.210878 6 C s
45 -7.571450 2 C py 39 7.234728 2 C s
Vector 157 Occ=0.000000D+00 E= 1.048506D+00
MO Center= 2.9D-01, -2.8D-02, -1.3D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 23.607170 5 C s 97 -22.314132 4 C s
68 21.157773 3 C s 39 -16.755322 2 C s
155 -15.278313 6 C s 184 11.432567 7 C s
99 8.985418 4 C py 127 -8.739519 5 C px
70 -7.911300 3 C py 43 -7.864133 2 C s
Vector 158 Occ=0.000000D+00 E= 1.052093D+00
MO Center= 2.5D-01, 1.7D-02, -2.7D-03, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.700864 3 C s 130 -8.241837 5 C s
132 -7.120014 5 C py 102 6.157563 4 C px
39 -5.970852 2 C s 213 5.288882 8 N s
217 4.602905 8 N s 184 4.271995 7 C s
159 -4.205922 6 C s 73 3.871534 3 C px
Vector 159 Occ=0.000000D+00 E= 1.056871D+00
MO Center= 8.5D-01, -6.9D-01, -2.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.225530 6 C s 39 13.927332 2 C s
72 12.518803 3 C s 68 -12.221463 3 C s
184 -10.477978 7 C s 126 -9.954551 5 C s
97 8.904734 4 C s 130 -8.676277 5 C s
159 -6.913267 6 C s 132 -6.675533 5 C py
Vector 160 Occ=0.000000D+00 E= 1.068420D+00
MO Center= -1.4D+00, 1.1D-01, 3.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.909301 6 C s 72 6.366212 3 C s
126 -5.770205 5 C s 130 -3.957134 5 C s
132 -3.819033 5 C py 157 2.881091 6 C py
101 2.811574 4 C s 156 2.755333 6 C px
128 2.689062 5 C py 159 -2.577879 6 C s
Vector 161 Occ=0.000000D+00 E= 1.072292D+00
MO Center= -2.8D-01, 1.2D-01, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.664931 2 C s 97 14.092796 4 C s
126 -13.886021 5 C s 184 -12.222912 7 C s
68 -11.851474 3 C s 155 6.433768 6 C s
186 -5.940503 7 C py 99 -5.860784 4 C py
101 5.337062 4 C s 69 -4.581321 3 C px
Vector 162 Occ=0.000000D+00 E= 1.080981D+00
MO Center= 3.9D-02, -3.7D-01, 3.4D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -18.422204 6 C s 126 18.034658 5 C s
184 14.415994 7 C s 39 -10.391933 2 C s
157 -9.304672 6 C py 68 8.394746 3 C s
186 6.337784 7 C py 72 4.997677 3 C s
127 -4.596929 5 C px 128 -4.550625 5 C py
Vector 163 Occ=0.000000D+00 E= 1.092555D+00
MO Center= -5.9D-01, 1.6D-01, -4.7D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -8.952441 3 C s 39 8.430513 2 C s
97 8.282622 4 C s 126 -7.166930 5 C s
130 6.220908 5 C s 101 -6.040822 4 C s
275 -4.661272 10 O s 157 4.406475 6 C py
214 -4.196022 8 N px 185 3.993014 7 C px
Vector 164 Occ=0.000000D+00 E= 1.096059D+00
MO Center= 7.8D-01, -6.0D-01, 1.7D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -9.111890 10 O s 72 8.501635 3 C s
217 5.761133 8 N s 132 -5.439196 5 C py
130 -5.241333 5 C s 39 -4.480718 2 C s
219 -3.785576 8 N py 246 3.765621 9 O s
159 -3.727393 6 C s 220 3.463816 8 N pz
Vector 165 Occ=0.000000D+00 E= 1.109040D+00
MO Center= -4.4D-01, 3.2D-01, 2.5D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 19.149586 7 C s 72 11.167298 3 C s
126 10.318146 5 C s 217 -9.992247 8 N s
155 -9.464177 6 C s 39 -8.896310 2 C s
186 8.876982 7 C py 101 8.629491 4 C s
157 -8.616891 6 C py 97 -8.501018 4 C s
Vector 166 Occ=0.000000D+00 E= 1.115584D+00
MO Center= -3.7D-03, 4.3D-01, 6.1D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.097382 5 C s 101 -8.907200 4 C s
43 8.525927 2 C s 73 4.958042 3 C px
39 -4.489990 2 C s 45 4.324778 2 C py
155 -3.784441 6 C s 68 3.674664 3 C s
157 -3.634340 6 C py 128 -3.496226 5 C py
Vector 167 Occ=0.000000D+00 E= 1.127534D+00
MO Center= -1.0D-01, -3.6D-02, -5.6D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 20.812814 7 C s 68 13.620872 3 C s
155 -12.276583 6 C s 39 -11.257813 2 C s
97 -8.304668 4 C s 156 7.787568 6 C px
127 -6.646611 5 C px 126 6.247377 5 C s
217 -6.171944 8 N s 186 6.041968 7 C py
Vector 168 Occ=0.000000D+00 E= 1.132788D+00
MO Center= 3.4D-01, 4.6D-01, -1.4D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -12.891404 4 C s 43 12.058689 2 C s
97 -11.858577 4 C s 68 10.552641 3 C s
217 -8.187121 8 N s 73 6.899266 3 C px
45 5.817111 2 C py 99 5.746950 4 C py
128 5.372936 5 C py 102 4.961230 4 C px
Vector 169 Occ=0.000000D+00 E= 1.150402D+00
MO Center= -2.6D-01, -2.6D-04, -1.2D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.640838 4 C s 184 -11.145398 7 C s
155 7.513103 6 C s 101 -6.212003 4 C s
43 5.932060 2 C s 39 -5.888451 2 C s
185 -5.659537 7 C px 69 -4.888330 3 C px
68 -4.406541 3 C s 10 4.125589 1 O s
Vector 170 Occ=0.000000D+00 E= 1.155882D+00
MO Center= 2.3D-01, -2.4D-01, 1.9D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.119200 7 C s 126 12.758254 5 C s
39 -11.871177 2 C s 217 11.627553 8 N s
97 -10.979232 4 C s 155 -10.500166 6 C s
72 9.961213 3 C s 246 -9.547582 9 O s
130 -7.949686 5 C s 40 -7.545833 2 C px
Vector 171 Occ=0.000000D+00 E= 1.163789D+00
MO Center= -5.3D-01, 2.2D-01, 2.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 14.023103 3 C s 184 12.612990 7 C s
97 -11.202581 4 C s 155 -7.948540 6 C s
101 7.040101 4 C s 40 -6.951256 2 C px
43 -5.648555 2 C s 70 -5.429500 3 C py
156 4.589047 6 C px 186 4.338883 7 C py
Vector 172 Occ=0.000000D+00 E= 1.181730D+00
MO Center= -6.5D-01, 5.5D-01, 4.5D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 11.003029 2 C px 68 -9.160291 3 C s
10 8.905103 1 O s 72 -8.277499 3 C s
126 -8.066039 5 C s 101 -7.483676 4 C s
97 7.010379 4 C s 70 6.401370 3 C py
300 5.443165 11 O s 130 5.347246 5 C s
Vector 173 Occ=0.000000D+00 E= 1.190288D+00
MO Center= -1.9D-01, 1.3D+00, -5.8D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 20.038275 3 C s 155 -12.669489 6 C s
97 -10.181151 4 C s 184 8.926257 7 C s
39 -6.958413 2 C s 98 6.849757 4 C px
157 -5.775466 6 C py 69 5.100281 3 C px
70 -5.043152 3 C py 127 -4.907445 5 C px
Vector 174 Occ=0.000000D+00 E= 1.207424D+00
MO Center= 4.3D-01, -4.4D-01, -1.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.433288 10 O s 217 -8.520208 8 N s
126 -7.901596 5 C s 97 7.421420 4 C s
39 6.778742 2 C s 68 -6.603009 3 C s
155 5.099128 6 C s 127 4.942962 5 C px
219 4.834269 8 N py 99 -4.541365 4 C py
Vector 175 Occ=0.000000D+00 E= 1.209969D+00
MO Center= -2.7D-01, -2.2D-01, 6.9D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.530047 5 C s 275 11.070288 10 O s
72 -10.621667 3 C s 68 7.130423 3 C s
130 6.883136 5 C s 246 -6.543833 9 O s
132 6.279449 5 C py 217 -6.160856 8 N s
156 -5.881664 6 C px 127 -5.581418 5 C px
Vector 176 Occ=0.000000D+00 E= 1.222389D+00
MO Center= 6.2D-01, 1.2D-01, -1.0D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.923283 2 C s 217 -9.765743 8 N s
101 7.924203 4 C s 43 -6.325889 2 C s
184 -5.944246 7 C s 213 5.469194 8 N s
275 4.684683 10 O s 242 -4.535409 9 O s
271 -4.521554 10 O s 73 -4.332398 3 C px
Vector 177 Occ=0.000000D+00 E= 1.234592D+00
MO Center= 5.8D-01, -6.8D-01, -1.9D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 16.823884 9 O s 217 -15.556210 8 N s
126 14.851549 5 C s 39 -11.669609 2 C s
184 9.058810 7 C s 218 -9.057420 8 N px
155 -7.133028 6 C s 242 -7.049826 9 O s
160 6.900726 6 C px 157 -6.688884 6 C py
Vector 178 Occ=0.000000D+00 E= 1.238171D+00
MO Center= -7.3D-02, -1.8D-01, 2.8D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 14.846598 7 C s 39 -10.856626 2 C s
155 -8.617213 6 C s 40 -8.154398 2 C px
68 7.204734 3 C s 10 -6.191682 1 O s
43 -5.357682 2 C s 102 -5.206955 4 C px
72 -4.955365 3 C s 185 4.754378 7 C px
Vector 179 Occ=0.000000D+00 E= 1.263621D+00
MO Center= 3.9D-01, -6.6D-01, -1.7D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 12.195073 10 O s 72 -10.744499 3 C s
271 -8.571257 10 O s 39 8.199336 2 C s
246 -8.182842 9 O s 132 7.793331 5 C py
126 -7.709607 5 C s 242 7.558496 9 O s
184 6.434062 7 C s 130 6.277371 5 C s
Vector 180 Occ=0.000000D+00 E= 1.271261D+00
MO Center= -2.6D-01, 9.0D-01, 7.2D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 18.743774 3 C s 155 -17.013566 6 C s
43 -14.281014 2 C s 98 13.065405 4 C px
101 12.783504 4 C s 97 -12.013506 4 C s
69 11.399931 3 C px 72 -9.830217 3 C s
73 -9.372671 3 C px 127 -9.194300 5 C px
Vector 181 Occ=0.000000D+00 E= 1.277383D+00
MO Center= 4.7D-01, -3.6D-01, 4.3D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 22.709071 2 C s 97 17.388729 4 C s
68 -16.969248 3 C s 184 -15.147157 7 C s
127 12.390351 5 C px 155 10.944947 6 C s
126 -10.595643 5 C s 99 -8.828409 4 C py
186 -8.736853 7 C py 157 8.386926 6 C py
Vector 182 Occ=0.000000D+00 E= 1.290313D+00
MO Center= -2.4D-01, 6.1D-02, 2.2D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.485010 4 C s 69 -7.601610 3 C px
155 -7.290327 6 C s 217 6.106358 8 N s
41 -5.743598 2 C py 101 -5.164853 4 C s
43 5.126120 2 C s 102 4.672303 4 C px
213 -4.692773 8 N s 74 4.436283 3 C py
Vector 183 Occ=0.000000D+00 E= 1.299785D+00
MO Center= -7.0D-01, 2.9D-01, 7.1D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.582550 6 C s 184 9.803919 7 C s
72 -9.441787 3 C s 217 -9.114112 8 N s
68 -8.703042 3 C s 41 8.024602 2 C py
126 -6.975232 5 C s 130 6.172237 5 C s
97 6.117325 4 C s 39 -6.046070 2 C s
Vector 184 Occ=0.000000D+00 E= 1.318560D+00
MO Center= -5.3D-01, 3.1D-01, 9.0D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.652461 3 C s 39 -12.905839 2 C s
97 -12.410399 4 C s 126 9.805068 5 C s
70 -5.252789 3 C py 99 5.209235 4 C py
40 -5.072187 2 C px 127 -5.002821 5 C px
10 -4.485010 1 O s 155 4.400527 6 C s
Vector 185 Occ=0.000000D+00 E= 1.330199D+00
MO Center= -5.8D-02, 3.9D-01, 6.3D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.789723 6 C s 184 -12.761440 7 C s
97 -11.209996 4 C s 68 10.874287 3 C s
156 -6.358993 6 C px 185 -4.827623 7 C px
217 -4.743505 8 N s 126 4.400096 5 C s
98 4.155463 4 C px 151 -3.754203 6 C s
Vector 186 Occ=0.000000D+00 E= 1.347642D+00
MO Center= -5.3D-01, 8.7D-01, 8.2D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.167772 6 C s 184 -7.234777 7 C s
126 -5.943741 5 C s 39 5.667862 2 C s
186 -4.705537 7 C py 40 3.991719 2 C px
10 3.680385 1 O s 157 3.528392 6 C py
72 -3.360483 3 C s 68 -3.180371 3 C s
Vector 187 Occ=0.000000D+00 E= 1.354473D+00
MO Center= 1.7D-01, 1.2D+00, 2.2D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 21.845632 7 C s 155 -14.340282 6 C s
127 -9.573307 5 C px 97 -9.476912 4 C s
156 8.719481 6 C px 39 -8.438944 2 C s
157 -7.450230 6 C py 300 6.437253 11 O s
40 -6.382182 2 C px 185 6.253669 7 C px
Vector 188 Occ=0.000000D+00 E= 1.368225D+00
MO Center= -4.4D-01, 1.4D+00, 7.7D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.588460 5 C s 68 -9.578638 3 C s
155 -8.203811 6 C s 98 -6.640631 4 C px
69 -6.295509 3 C px 41 -5.647082 2 C py
99 5.240269 4 C py 74 -4.764183 3 C py
128 4.294743 5 C py 70 -3.684118 3 C py
Vector 189 Occ=0.000000D+00 E= 1.380205D+00
MO Center= -9.8D-01, 9.0D-01, 1.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 14.089709 6 C px 128 12.533666 5 C py
185 9.478338 7 C px 39 -9.039266 2 C s
184 8.382929 7 C s 126 -6.809003 5 C s
98 -6.301685 4 C px 41 -6.261107 2 C py
70 -6.038265 3 C py 157 5.782868 6 C py
Vector 190 Occ=0.000000D+00 E= 1.400277D+00
MO Center= -8.8D-02, 3.7D-01, 2.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 24.177045 5 C s 39 13.452060 2 C s
97 -12.986086 4 C s 155 -11.922047 6 C s
127 -9.839426 5 C px 101 7.372701 4 C s
300 7.159336 11 O s 72 6.555657 3 C s
184 -6.107537 7 C s 157 -5.925849 6 C py
Vector 191 Occ=0.000000D+00 E= 1.404108D+00
MO Center= 3.6D-01, 7.1D-01, -1.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.911847 4 C s 127 9.195687 5 C px
126 -8.383342 5 C s 72 -8.070909 3 C s
155 7.953022 6 C s 300 -7.235811 11 O s
130 6.199236 5 C s 157 5.497895 6 C py
102 -4.639455 4 C px 304 -4.583150 11 O s
Vector 192 Occ=0.000000D+00 E= 1.410849D+00
MO Center= -1.6D-01, 6.1D-01, 6.2D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.972291 2 C s 72 -9.962134 3 C s
130 9.293817 5 C s 43 -9.139792 2 C s
102 -8.923596 4 C px 184 -8.480712 7 C s
73 -7.601604 3 C px 155 7.543198 6 C s
101 7.106742 4 C s 132 6.025617 5 C py
Vector 193 Occ=0.000000D+00 E= 1.421791D+00
MO Center= -1.2D+00, 4.6D-01, 1.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.085820 3 C s 41 -12.202251 2 C py
185 10.525684 7 C px 157 8.454305 6 C py
128 8.162158 5 C py 156 7.470302 6 C px
97 -7.410712 4 C s 70 -7.139364 3 C py
10 -6.334553 1 O s 72 5.562330 3 C s
Vector 194 Occ=0.000000D+00 E= 1.446865D+00
MO Center= -2.4D-01, 6.5D-01, 7.5D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 24.223694 2 C s 184 -21.812823 7 C s
155 21.623298 6 C s 97 20.861467 4 C s
68 -20.351728 3 C s 126 -19.936181 5 C s
72 11.298173 3 C s 43 10.180759 2 C s
102 8.731893 4 C px 186 -8.318799 7 C py
Vector 195 Occ=0.000000D+00 E= 1.460431D+00
MO Center= 1.4D-01, -3.2D-01, 2.7D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 21.607129 6 C s 39 17.125615 2 C s
184 -15.643927 7 C s 126 -12.935020 5 C s
68 -12.753136 3 C s 97 12.353330 4 C s
186 -6.226229 7 C py 40 5.956458 2 C px
127 5.706231 5 C px 98 -4.745341 4 C px
Vector 196 Occ=0.000000D+00 E= 1.467549D+00
MO Center= -2.9D-01, 4.8D-01, 6.2D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 28.833913 7 C s 155 -22.064182 6 C s
126 19.883017 5 C s 68 17.238003 3 C s
97 -16.986140 4 C s 43 15.822545 2 C s
101 -15.103710 4 C s 39 -14.525572 2 C s
102 11.730980 4 C px 156 11.721684 6 C px
Vector 197 Occ=0.000000D+00 E= 1.485232D+00
MO Center= 4.6D-01, 1.3D+00, -9.4D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 24.851076 4 C s 68 -18.938006 3 C s
39 16.484303 2 C s 126 -15.847347 5 C s
155 14.799079 6 C s 184 -13.965930 7 C s
156 -6.852372 6 C px 127 6.400023 5 C px
185 -5.256916 7 C px 40 4.982382 2 C px
Vector 198 Occ=0.000000D+00 E= 1.515369D+00
MO Center= -1.2D-01, 4.6D-01, 4.4D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.403615 5 C s 157 -7.341931 6 C py
213 -5.375407 8 N s 73 -5.164654 3 C px
130 4.646588 5 C s 72 -4.308266 3 C s
127 -4.098401 5 C px 41 3.716156 2 C py
70 3.572794 3 C py 43 -3.369479 2 C s
Vector 199 Occ=0.000000D+00 E= 1.540775D+00
MO Center= 2.2D-01, -6.9D-01, -3.7D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.607758 3 C s 97 -6.521738 4 C s
43 -6.156902 2 C s 185 4.813135 7 C px
102 -4.788023 4 C px 41 -4.660826 2 C py
73 -4.458150 3 C px 101 3.873954 4 C s
190 3.846698 7 C py 45 -3.729855 2 C py
Vector 200 Occ=0.000000D+00 E= 1.563244D+00
MO Center= 5.4D-02, -7.3D-01, -2.9D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -12.720112 8 N s 126 12.447891 5 C s
155 -11.647583 6 C s 157 -10.303468 6 C py
97 -9.810231 4 C s 127 -8.874348 5 C px
184 7.753987 7 C s 156 6.870566 6 C px
68 6.053153 3 C s 101 5.317001 4 C s
Vector 201 Occ=0.000000D+00 E= 1.611409D+00
MO Center= -3.7D-01, -1.2D-01, 8.1D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.473370 7 C s 101 -5.388531 4 C s
43 5.229613 2 C s 73 4.059006 3 C px
97 -4.024634 4 C s 213 -3.151567 8 N s
156 3.081936 6 C px 45 2.707433 2 C py
351 -2.587858 15 H s 190 -2.480251 7 C py
Vector 202 Occ=0.000000D+00 E= 1.639458D+00
MO Center= 2.8D-01, -3.2D-01, 6.8D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.365507 3 C s 102 3.580053 4 C px
132 -3.389791 5 C py 130 -3.110213 5 C s
43 3.049570 2 C s 184 2.995520 7 C s
39 -2.923638 2 C s 73 2.773924 3 C px
97 2.694401 4 C s 215 2.468554 8 N py
Vector 203 Occ=0.000000D+00 E= 1.654334D+00
MO Center= -3.8D-02, -4.0D-01, -2.4D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.014187 4 C s 126 -5.752503 5 C s
184 -5.633110 7 C s 68 -5.464239 3 C s
157 5.454861 6 C py 69 -4.017602 3 C px
127 3.858385 5 C px 39 3.771824 2 C s
98 -3.769616 4 C px 213 3.542039 8 N s
Vector 204 Occ=0.000000D+00 E= 1.705642D+00
MO Center= 1.1D+00, -3.4D-01, -1.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.522830 8 N s 157 5.372137 6 C py
215 5.376848 8 N py 155 -4.631514 6 C s
68 4.565855 3 C s 97 -3.452780 4 C s
214 -3.351857 8 N px 39 -3.134128 2 C s
40 -2.496179 2 C px 72 2.104132 3 C s
Vector 205 Occ=0.000000D+00 E= 1.739564D+00
MO Center= 5.0D-01, -1.0D+00, -1.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.274231 7 C s 156 6.087143 6 C px
155 -4.453934 6 C s 214 -4.328147 8 N px
39 -3.847444 2 C s 242 3.394079 9 O s
271 -3.301230 10 O s 185 2.918940 7 C px
216 2.615995 8 N pz 40 -2.297608 2 C px
Vector 206 Occ=0.000000D+00 E= 1.752105D+00
MO Center= -6.9D-01, 1.9D-01, 3.8D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 6.629465 6 C py 213 5.154721 8 N s
184 -4.759918 7 C s 215 4.768264 8 N py
126 -4.079280 5 C s 72 3.920778 3 C s
156 -3.928280 6 C px 127 3.319182 5 C px
132 -2.596755 5 C py 101 2.517234 4 C s
Vector 207 Occ=0.000000D+00 E= 1.757280D+00
MO Center= -1.5D-01, -2.0D-01, 1.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.802519 5 C s 97 -3.616763 4 C s
157 -2.959280 6 C py 214 2.865680 8 N px
127 -2.667987 5 C px 242 -2.427419 9 O s
155 -2.285831 6 C s 271 2.049362 10 O s
72 -1.990849 3 C s 216 -1.899585 8 N pz
Vector 208 Occ=0.000000D+00 E= 1.800340D+00
MO Center= 7.4D-01, -9.6D-01, -1.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 16.014350 8 N s 217 -8.927628 8 N s
157 4.778572 6 C py 209 -3.464493 8 N s
126 -3.307795 5 C s 215 2.968574 8 N py
102 2.829467 4 C px 232 -2.789484 8 N dzz
72 2.711140 3 C s 43 2.690080 2 C s
Vector 209 Occ=0.000000D+00 E= 1.863722D+00
MO Center= -1.4D-01, 1.4D+00, 9.3D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.698905 3 C s 98 5.289745 4 C px
97 -4.874441 4 C s 112 4.749203 4 C dxy
69 4.616780 3 C px 83 4.603279 3 C dxy
43 -3.142751 2 C s 156 -3.107468 6 C px
101 3.071397 4 C s 128 -2.786381 5 C py
Vector 210 Occ=0.000000D+00 E= 1.873239D+00
MO Center= 5.7D-03, 4.4D-01, 5.8D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.453328 8 N s 43 1.770736 2 C s
144 1.743774 5 C dyz 156 1.716552 6 C px
185 1.667375 7 C px 171 1.560388 6 C dxz
217 -1.565615 8 N s 57 -1.537940 2 C dyz
209 -1.524679 8 N s 97 1.471149 4 C s
Vector 211 Occ=0.000000D+00 E= 1.883428D+00
MO Center= 3.9D-02, 1.8D-01, 6.5D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.835689 3 C s 184 4.567098 7 C s
155 -3.535014 6 C s 56 -2.926234 2 C dyy
101 2.887797 4 C s 130 -2.773827 5 C s
132 -2.733149 5 C py 68 2.586144 3 C s
156 2.453691 6 C px 40 -2.326833 2 C px
Vector 212 Occ=0.000000D+00 E= 1.907970D+00
MO Center= -2.9D-01, 3.1D-01, -7.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.447673 4 C s 68 -4.404920 3 C s
127 4.256909 5 C px 126 -4.159766 5 C s
157 3.770870 6 C py 155 3.724078 6 C s
213 -3.341391 8 N s 39 3.235921 2 C s
143 -2.940913 5 C dyy 184 -2.783232 7 C s
Vector 213 Occ=0.000000D+00 E= 1.918034D+00
MO Center= -1.0D+00, 4.0D-01, 1.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.805624 4 C s 68 -7.841838 3 C s
184 -7.129664 7 C s 155 6.497897 6 C s
127 6.445579 5 C px 126 -5.869680 5 C s
39 5.807401 2 C s 40 4.945956 2 C px
56 4.725774 2 C dyy 157 4.584326 6 C py
Vector 214 Occ=0.000000D+00 E= 1.941268D+00
MO Center= -3.4D-01, 2.2D-03, 1.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.151278 6 C s 128 2.004521 5 C py
69 -1.895769 3 C px 68 -1.877180 3 C s
198 1.843142 7 C dxx 98 -1.829530 4 C px
199 1.752826 7 C dxy 56 -1.672112 2 C dyy
97 1.571574 4 C s 156 1.537465 6 C px
Vector 215 Occ=0.000000D+00 E= 1.968977D+00
MO Center= -4.3D-02, -5.0D-01, -6.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.984970 7 C s 97 -7.306796 4 C s
155 -6.959237 6 C s 68 6.917926 3 C s
156 6.110406 6 C px 40 -5.808781 2 C px
39 -4.748760 2 C s 185 4.565772 7 C px
127 -3.771054 5 C px 201 3.216686 7 C dyy
Vector 216 Occ=0.000000D+00 E= 2.031116D+00
MO Center= -7.4D-01, 4.7D-01, 1.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -6.989691 7 C s 39 6.445486 2 C s
213 6.126624 8 N s 101 -5.399810 4 C s
43 5.216739 2 C s 156 -5.166628 6 C px
127 4.707765 5 C px 155 4.691367 6 C s
53 -4.498996 2 C dxx 97 3.902771 4 C s
Vector 217 Occ=0.000000D+00 E= 2.066578D+00
MO Center= 8.7D-01, -1.1D+00, -1.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.783748 4 C s 157 -2.687597 6 C py
72 2.583564 3 C s 213 -2.423121 8 N s
126 2.342476 5 C s 156 -2.345193 6 C px
128 -2.274117 5 C py 43 -2.144925 2 C s
184 -1.992469 7 C s 142 -1.684872 5 C dxz
Vector 218 Occ=0.000000D+00 E= 2.120329D+00
MO Center= -1.3D-01, 4.1D-01, 6.8D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.674302 3 C s 213 6.106550 8 N s
102 5.575866 4 C px 199 5.253092 7 C dxy
170 4.941485 6 C dxy 130 -4.773329 5 C s
331 4.780371 13 H s 85 -4.709456 3 C dyy
351 -4.642143 15 H s 64 -4.554207 3 C s
Vector 219 Occ=0.000000D+00 E= 2.166793D+00
MO Center= 2.5D-01, -4.2D-01, -3.5D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 6.639004 4 C dxy 341 -6.586022 14 H s
331 6.236209 13 H s 83 6.199869 3 C dxy
10 -5.355338 1 O s 140 -5.090633 5 C dxx
114 5.057299 4 C dyy 85 -4.747431 3 C dyy
351 4.643748 15 H s 199 -4.529486 7 C dxy
Vector 220 Occ=0.000000D+00 E= 2.192738D+00
MO Center= 8.7D-01, -1.4D+00, -1.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.622095 8 N s 72 -3.086620 3 C s
232 -3.095511 8 N dzz 130 2.939101 5 C s
43 -2.873839 2 C s 73 -2.672760 3 C px
230 -2.596996 8 N dyy 101 2.497748 4 C s
209 -2.509910 8 N s 102 -2.440834 4 C px
Vector 221 Occ=0.000000D+00 E= 2.252506D+00
MO Center= -1.6D+00, 2.8D-01, 2.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.108547 3 C s 321 -5.936838 12 H s
43 5.503161 2 C s 10 5.424652 1 O s
130 -5.354383 5 C s 73 5.284180 3 C px
39 -4.621818 2 C s 102 4.538266 4 C px
101 -4.393176 4 C s 12 4.158926 1 O py
Vector 222 Occ=0.000000D+00 E= 2.271951D+00
MO Center= 1.2D+00, 4.3D-01, -1.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 11.077627 11 O s 72 -7.828571 3 C s
361 -7.152065 16 H s 68 5.918550 3 C s
302 5.263122 11 O py 130 5.163696 5 C s
132 4.939845 5 C py 213 -4.949022 8 N s
39 -4.831190 2 C s 155 -4.489276 6 C s
Vector 223 Occ=0.000000D+00 E= 2.302469D+00
MO Center= 4.2D-01, -8.4D-02, -7.7D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 -4.598945 11 O s 127 4.417165 5 C px
170 3.922975 6 C dxy 155 3.787648 6 C s
72 3.108976 3 C s 101 3.001172 4 C s
199 2.848823 7 C dxy 301 2.622629 11 O px
97 2.489123 4 C s 43 -2.180265 2 C s
Vector 224 Occ=0.000000D+00 E= 2.349556D+00
MO Center= -5.7D-01, 6.0D-01, 8.4D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.593758 1 O s 300 -8.514434 11 O s
97 5.308210 4 C s 53 -5.065314 2 C dxx
184 -5.001002 7 C s 140 4.944205 5 C dxx
127 4.882579 5 C px 155 4.849509 6 C s
40 4.715286 2 C px 68 -4.573231 3 C s
Vector 225 Occ=0.000000D+00 E= 2.397351D+00
MO Center= -6.3D-01, 5.9D-01, 1.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.903073 1 O s 101 -7.783598 4 C s
126 7.230285 5 C s 43 6.495319 2 C s
213 -5.194537 8 N s 157 -5.132295 6 C py
53 -4.763555 2 C dxx 127 -4.505257 5 C px
72 -4.071574 3 C s 140 -4.064692 5 C dxx
Vector 226 Occ=0.000000D+00 E= 2.430544D+00
MO Center= 1.4D+00, -1.8D+00, -3.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.380269 9 O s 217 6.079557 8 N s
213 -5.353110 8 N s 271 4.549360 10 O s
155 -3.651129 6 C s 243 -3.318850 9 O px
215 2.687040 8 N py 214 -2.609186 8 N px
245 2.235917 9 O pz 10 -2.197337 1 O s
Vector 227 Occ=0.000000D+00 E= 2.436861D+00
MO Center= -2.6D-01, -4.1D-01, 1.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.555210 3 C s 83 5.548380 3 C dxy
112 5.561668 4 C dxy 331 5.179960 13 H s
271 4.802042 10 O s 341 -4.588110 14 H s
97 -4.379949 4 C s 242 -4.311620 9 O s
126 4.064638 5 C s 85 -3.867232 3 C dyy
Vector 228 Occ=0.000000D+00 E= 2.459280D+00
MO Center= 5.1D-02, 1.4D-02, 4.9D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -8.934774 3 C s 39 8.205389 2 C s
130 6.575946 5 C s 83 -6.519238 3 C dxy
112 -6.247789 4 C dxy 68 -6.070567 3 C s
199 5.752553 7 C dxy 97 5.686685 4 C s
126 -5.550344 5 C s 331 -5.187242 13 H s
Vector 229 Occ=0.000000D+00 E= 2.468370D+00
MO Center= 5.8D-01, 6.7D-01, -3.5D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 -7.030346 11 O s 97 6.491823 4 C s
68 -5.289951 3 C s 341 4.369933 14 H s
127 4.344614 5 C px 331 -4.087965 13 H s
112 -4.056701 4 C dxy 141 -3.999533 5 C dxy
114 -3.894508 4 C dyy 83 -3.777894 3 C dxy
Vector 230 Occ=0.000000D+00 E= 2.506254D+00
MO Center= 4.3D-01, -6.1D-01, -3.5D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.163631 4 C s 72 6.542345 3 C s
43 -6.346836 2 C s 130 -4.293206 5 C s
45 -3.904819 2 C py 271 3.864462 10 O s
132 -3.487575 5 C py 159 -3.287326 6 C s
199 -3.275795 7 C dxy 242 -3.282607 9 O s
Vector 231 Occ=0.000000D+00 E= 2.525661D+00
MO Center= -4.5D-01, 6.9D-01, 9.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.676006 3 C s 101 4.241391 4 C s
130 -3.150316 5 C s 43 -3.064038 2 C s
199 -2.824234 7 C dxy 132 -2.509521 5 C py
170 -2.371607 6 C dxy 351 2.238568 15 H s
45 -2.211444 2 C py 159 -2.016189 6 C s
Vector 232 Occ=0.000000D+00 E= 2.599490D+00
MO Center= 1.1D+00, -1.7D+00, -2.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.167659 8 N s 300 -3.846548 11 O s
155 3.423155 6 C s 157 3.415983 6 C py
126 -3.080871 5 C s 127 2.925664 5 C px
169 -2.845673 6 C dxx 228 2.726725 8 N dxy
184 -2.588529 7 C s 275 -2.567871 10 O s
Vector 233 Occ=0.000000D+00 E= 2.658376D+00
MO Center= -2.3D+00, 9.4D-01, 3.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -3.566427 3 C s 68 3.508121 3 C s
39 3.040814 2 C s 130 3.036551 5 C s
14 -2.973156 1 O s 199 -2.387436 7 C dxy
351 2.115721 15 H s 44 -2.095021 2 C px
101 -2.026395 4 C s 11 -2.004037 1 O px
Vector 234 Occ=0.000000D+00 E= 2.684154D+00
MO Center= 1.2D+00, 9.1D-01, -1.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.609194 5 C s 185 -2.893506 7 C px
156 -2.827252 6 C px 128 -2.755761 5 C py
157 -2.558293 6 C py 97 2.326842 4 C s
304 -2.244863 11 O s 141 2.171912 5 C dxy
131 2.128694 5 C px 184 -2.130631 7 C s
Vector 235 Occ=0.000000D+00 E= 2.710347D+00
MO Center= -7.8D-01, 1.5D+00, 1.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.359195 3 C s 184 1.127695 7 C s
97 -1.121010 4 C s 67 1.108953 3 C pz
155 -0.935447 6 C s 63 -0.817196 3 C pz
39 -0.795574 2 C s 96 0.776119 4 C pz
351 0.745672 15 H s 199 -0.710366 7 C dxy
Vector 236 Occ=0.000000D+00 E= 2.738847D+00
MO Center= -6.6D-01, 1.2D+00, 1.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.488358 5 C s 213 -1.391986 8 N s
157 -1.146377 6 C py 96 1.083835 4 C pz
39 -0.900050 2 C s 185 -0.895884 7 C px
38 -0.833915 2 C pz 67 -0.827348 3 C pz
92 -0.774364 4 C pz 72 0.743043 3 C s
Vector 237 Occ=0.000000D+00 E= 2.782702D+00
MO Center= 1.2D-01, 3.4D-01, -1.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.082921 8 N s 213 1.795152 8 N s
72 1.783031 3 C s 246 -1.640256 9 O s
125 1.380723 5 C pz 130 -1.225811 5 C s
300 -1.188865 11 O s 183 -1.051513 7 C pz
160 -1.042761 6 C px 121 -0.953928 5 C pz
Vector 238 Occ=0.000000D+00 E= 2.806515D+00
MO Center= -4.1D-01, 5.9D-01, 7.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.768840 3 C s 101 3.272341 4 C s
130 -2.848452 5 C s 132 -2.496976 5 C py
331 2.432588 13 H s 341 2.178074 14 H s
300 -1.824843 11 O s 40 -1.770737 2 C px
68 1.679447 3 C s 159 -1.653543 6 C s
Vector 239 Occ=0.000000D+00 E= 2.839165D+00
MO Center= -2.5D-01, 1.5D+00, 5.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.169144 5 C s 184 -3.545852 7 C s
341 -3.553198 14 H s 40 3.420509 2 C px
331 -3.253530 13 H s 127 -3.175025 5 C px
39 3.037530 2 C s 155 -2.831107 6 C s
128 -2.551165 5 C py 68 -2.370651 3 C s
Vector 240 Occ=0.000000D+00 E= 2.916124D+00
MO Center= -4.5D-01, 9.6D-01, 6.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.549445 4 C s 72 2.528363 3 C s
184 2.231115 7 C s 126 -1.886673 5 C s
43 -1.736837 2 C s 39 -1.457278 2 C s
132 -1.428352 5 C py 156 1.433959 6 C px
130 -1.361650 5 C s 218 -1.295499 8 N px
Vector 241 Occ=0.000000D+00 E= 2.935336D+00
MO Center= -7.9D-01, 1.4D-01, 1.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.103478 7 C s 186 5.488964 7 C py
155 -5.154125 6 C s 97 4.531242 4 C s
157 -4.532547 6 C py 351 4.498201 15 H s
68 -3.658261 3 C s 213 -3.419663 8 N s
331 -2.929774 13 H s 275 -2.915011 10 O s
Vector 242 Occ=0.000000D+00 E= 3.000303D+00
MO Center= -4.7D-01, 7.4D-01, 8.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.558403 8 N s 246 -2.141169 9 O s
213 2.108416 8 N s 275 -1.669533 10 O s
72 1.573340 3 C s 155 -1.449410 6 C s
130 -1.373117 5 C s 39 1.109160 2 C s
159 -1.060884 6 C s 300 -0.877813 11 O s
Vector 243 Occ=0.000000D+00 E= 3.012850D+00
MO Center= -3.8D-01, 8.3D-01, 6.0D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.151314 8 N s 125 0.837912 5 C pz
101 -0.803630 4 C s 86 -0.752117 3 C dyz
96 -0.732683 4 C pz 213 0.718937 8 N s
275 -0.679644 10 O s 67 0.640192 3 C pz
72 -0.633432 3 C s 46 -0.629940 2 C pz
Vector 244 Occ=0.000000D+00 E= 3.037131D+00
MO Center= -3.0D-01, 8.0D-01, 4.3D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.606401 5 C s 72 1.508605 3 C s
217 -1.512133 8 N s 213 -1.438574 8 N s
157 -1.156600 6 C py 101 1.103131 4 C s
246 1.000854 9 O s 127 -0.980597 5 C px
130 -0.966503 5 C s 132 -0.956133 5 C py
Vector 245 Occ=0.000000D+00 E= 3.088207D+00
MO Center= -1.2D+00, 7.6D-01, 1.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.884201 1 O s 300 5.992011 11 O s
126 4.639247 5 C s 157 -3.866214 6 C py
14 -3.532771 1 O s 101 -3.431502 4 C s
43 3.254475 2 C s 213 -3.265794 8 N s
127 -3.110068 5 C px 155 -2.903065 6 C s
Vector 246 Occ=0.000000D+00 E= 3.147154D+00
MO Center= 8.8D-01, -1.3D+00, -2.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.869058 8 N s 246 -7.711107 9 O s
242 7.640615 9 O s 271 5.140494 10 O s
275 -4.440714 10 O s 161 3.414564 6 C py
155 3.009877 6 C s 160 -2.739404 6 C px
157 2.373380 6 C py 351 -2.342708 15 H s
Vector 247 Occ=0.000000D+00 E= 3.165488D+00
MO Center= -3.7D-01, 1.1D+00, 7.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 -2.896867 11 O s 246 2.785151 9 O s
217 -2.504474 8 N s 68 2.232434 3 C s
155 2.006638 6 C s 242 -1.978813 9 O s
10 -1.882630 1 O s 97 1.553860 4 C s
40 -1.396890 2 C px 218 -1.303242 8 N px
Vector 248 Occ=0.000000D+00 E= 3.170540D+00
MO Center= 6.6D-01, -8.9D-01, -6.3D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.937537 10 O s 246 -8.661116 9 O s
271 -7.583804 10 O s 242 6.982416 9 O s
97 6.889773 4 C s 300 -5.868916 11 O s
155 4.991733 6 C s 218 4.825290 8 N px
184 -4.774682 7 C s 68 -4.319414 3 C s
Vector 249 Occ=0.000000D+00 E= 3.178615D+00
MO Center= 1.4D-01, -4.1D-02, 8.9D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.897094 7 C s 300 9.155214 11 O s
68 8.809873 3 C s 97 -8.685420 4 C s
155 -7.564431 6 C s 275 7.342801 10 O s
271 -6.447985 10 O s 10 -5.659479 1 O s
127 -5.128584 5 C px 126 4.853560 5 C s
Vector 250 Occ=0.000000D+00 E= 3.212744D+00
MO Center= -2.0D-01, 5.5D-01, -5.1D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.767892 9 O s 242 -5.346089 9 O s
10 4.869505 1 O s 275 -3.382608 10 O s
300 3.388956 11 O s 217 -3.217721 8 N s
218 -3.027729 8 N px 126 2.932066 5 C s
43 2.616467 2 C s 40 2.397846 2 C px
Vector 251 Occ=0.000000D+00 E= 3.215808D+00
MO Center= -5.7D-01, 6.2D-01, 9.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.479520 10 O s 246 -3.898549 9 O s
126 -2.626865 5 C s 300 -2.600176 11 O s
218 2.397677 8 N px 271 -2.354639 10 O s
242 2.247097 9 O s 220 -1.734690 8 N pz
127 1.713026 5 C px 72 -1.454268 3 C s
Vector 252 Occ=0.000000D+00 E= 3.242033D+00
MO Center= -4.4D-01, 2.9D-01, 7.3D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.084327 3 C s 130 -5.690119 5 C s
102 4.780666 4 C px 73 3.866094 3 C px
132 -3.879072 5 C py 43 3.274769 2 C s
103 -2.745609 4 C py 44 -2.581748 2 C px
159 -2.281783 6 C s 14 -2.086194 1 O s
Vector 253 Occ=0.000000D+00 E= 3.243779D+00
MO Center= -4.0D-01, 9.8D-01, 6.1D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.209506 3 C s 184 2.291914 7 C s
130 -2.268688 5 C s 102 1.918149 4 C px
97 -1.891754 4 C s 43 1.827641 2 C s
73 1.752250 3 C px 155 -1.737349 6 C s
103 -1.616361 4 C py 101 -1.266139 4 C s
Vector 254 Occ=0.000000D+00 E= 3.257820D+00
MO Center= 1.3D-01, 8.3D-01, 7.3D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.867861 3 C s 300 4.146261 11 O s
101 3.906406 4 C s 97 -3.530909 4 C s
155 -3.531704 6 C s 43 -3.476994 2 C s
40 -2.863582 2 C px 184 2.862476 7 C s
103 2.778943 4 C py 74 -2.492105 3 C py
Vector 255 Occ=0.000000D+00 E= 3.269674D+00
MO Center= -2.1D-01, 6.7D-01, 3.3D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.973848 6 C s 97 -1.880737 4 C s
242 1.838665 9 O s 184 1.664320 7 C s
68 -1.248796 3 C s 128 1.103382 5 C py
72 1.097438 3 C s 213 -1.046751 8 N s
41 1.013374 2 C py 331 0.881983 13 H s
Vector 256 Occ=0.000000D+00 E= 3.292248D+00
MO Center= -4.4D-01, 5.8D-01, 8.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.535169 4 C s 155 -4.856703 6 C s
101 -4.482733 4 C s 217 4.400336 8 N s
184 -3.887685 7 C s 68 3.203115 3 C s
43 3.116342 2 C s 275 -3.093325 10 O s
72 -3.060164 3 C s 271 2.656479 10 O s
Vector 257 Occ=0.000000D+00 E= 3.296626D+00
MO Center= -4.5D-01, 1.3D+00, 6.7D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -6.228847 7 C s 10 5.719091 1 O s
40 4.228998 2 C px 39 4.074395 2 C s
97 3.239970 4 C s 300 2.860723 11 O s
331 -2.744517 13 H s 217 2.581816 8 N s
246 -2.506730 9 O s 242 2.468654 9 O s
Vector 258 Occ=0.000000D+00 E= 3.311906D+00
MO Center= -7.3D-01, 4.7D-01, 1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.674933 3 C s 97 -4.585311 4 C s
101 4.310963 4 C s 126 4.091953 5 C s
155 4.111415 6 C s 184 -3.887406 7 C s
99 3.684230 4 C py 132 -3.481046 5 C py
130 -3.394063 5 C s 300 2.671747 11 O s
Vector 259 Occ=0.000000D+00 E= 3.328853D+00
MO Center= -4.2D-01, 7.8D-01, 6.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.309262 3 C s 157 -2.246646 6 C py
10 2.161593 1 O s 39 2.117522 2 C s
271 2.121769 10 O s 40 2.099161 2 C px
214 1.848485 8 N px 127 -1.815124 5 C px
130 -1.787644 5 C s 126 1.643423 5 C s
Vector 260 Occ=0.000000D+00 E= 3.356344D+00
MO Center= -9.9D-01, 1.1D+00, 1.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.195995 2 C s 184 -5.217332 7 C s
10 4.405068 1 O s 126 -4.314792 5 C s
186 -3.608952 7 C py 155 3.387062 6 C s
351 -3.108111 15 H s 72 -2.999659 3 C s
157 2.736853 6 C py 40 2.590842 2 C px
Vector 261 Occ=0.000000D+00 E= 3.382393D+00
MO Center= -1.8D-01, 7.2D-01, 4.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.855778 3 C s 101 7.998129 4 C s
130 -6.195819 5 C s 43 -5.201673 2 C s
132 -4.994901 5 C py 159 -4.417788 6 C s
45 -3.940593 2 C py 160 -3.310237 6 C px
188 -3.306517 7 C s 189 3.318654 7 C px
Vector 262 Occ=0.000000D+00 E= 3.397584D+00
MO Center= 1.3D-01, 2.8D-01, -1.1D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.282812 5 C s 39 -4.967919 2 C s
72 -4.388670 3 C s 217 -4.020316 8 N s
68 3.940452 3 C s 97 -3.904896 4 C s
186 3.363556 7 C py 130 3.340685 5 C s
132 3.257921 5 C py 157 -3.104221 6 C py
Vector 263 Occ=0.000000D+00 E= 3.428657D+00
MO Center= -6.8D-01, 6.3D-01, 8.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.596835 2 C s 127 6.062668 5 C px
155 5.916811 6 C s 68 -5.371499 3 C s
184 -5.153350 7 C s 97 4.512266 4 C s
157 4.028857 6 C py 300 -3.786973 11 O s
126 -3.323251 5 C s 156 -3.175799 6 C px
Vector 264 Occ=0.000000D+00 E= 3.451022D+00
MO Center= -1.3D-01, 1.1D+00, 4.4D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -1.190060 4 C s 68 1.149547 3 C s
115 0.962069 4 C dyz 39 -0.943225 2 C s
84 0.843714 3 C dxz 144 0.845820 5 C dyz
100 -0.822187 4 C pz 109 -0.801856 4 C dyz
78 -0.775070 3 C dxz 138 -0.766256 5 C dyz
Vector 265 Occ=0.000000D+00 E= 3.468551D+00
MO Center= -6.0D-01, 6.0D-01, 1.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -5.023286 4 C s 68 4.804305 3 C s
126 4.269860 5 C s 39 -4.240799 2 C s
155 -4.223064 6 C s 184 4.132645 7 C s
127 -3.022830 5 C px 99 2.689288 4 C py
217 -2.636602 8 N s 271 -2.470119 10 O s
Vector 266 Occ=0.000000D+00 E= 3.476244D+00
MO Center= -3.2D-01, 7.3D-01, 5.8D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.150837 2 C s 184 -2.868168 7 C s
101 2.082909 4 C s 72 1.948186 3 C s
10 -1.657832 1 O s 300 -1.518889 11 O s
68 -1.484259 3 C s 155 1.451879 6 C s
43 -1.308763 2 C s 170 -1.299922 6 C dxy
Vector 267 Occ=0.000000D+00 E= 3.484867D+00
MO Center= -2.1D-01, 6.4D-01, 2.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.192646 3 C s 39 -11.002216 2 C s
97 -11.049364 4 C s 126 10.318613 5 C s
155 -9.042603 6 C s 184 7.726601 7 C s
40 -5.129368 2 C px 70 -5.038528 3 C py
99 4.318547 4 C py 186 4.217006 7 C py
Vector 268 Occ=0.000000D+00 E= 3.491579D+00
MO Center= -6.0D-01, 6.2D-01, 9.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.630279 2 C s 68 -4.251318 3 C s
184 -3.793964 7 C s 97 3.570435 4 C s
155 2.922589 6 C s 126 -2.706069 5 C s
40 2.252802 2 C px 70 1.990651 3 C py
186 -1.584216 7 C py 10 1.501294 1 O s
Vector 269 Occ=0.000000D+00 E= 3.503303D+00
MO Center= -4.4D-01, 6.4D-01, 6.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.159509 2 C s 68 -14.493246 3 C s
126 -12.576327 5 C s 97 11.709888 4 C s
184 -11.706581 7 C s 155 11.212674 6 C s
186 -6.179426 7 C py 40 6.064495 2 C px
70 5.915705 3 C py 99 -4.802609 4 C py
Vector 270 Occ=0.000000D+00 E= 3.565243D+00
MO Center= -1.9D-01, 7.3D-01, 3.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.469510 2 C s 68 -4.747480 3 C s
184 -2.847268 7 C s 70 2.723117 3 C py
40 2.685157 2 C px 72 2.501411 3 C s
128 2.328461 5 C py 93 -2.078114 4 C s
141 -2.029660 5 C dxy 102 1.770522 4 C px
Vector 271 Occ=0.000000D+00 E= 3.599495D+00
MO Center= -3.4D-01, 6.2D-01, 6.5D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.390031 5 C s 97 -4.780565 4 C s
155 -4.052823 6 C s 68 2.278542 3 C s
157 -2.247002 6 C py 186 2.148864 7 C py
198 -1.992600 7 C dxx 127 -1.862105 5 C px
142 -1.738598 5 C dxz 99 1.721972 4 C py
Vector 272 Occ=0.000000D+00 E= 3.615516D+00
MO Center= -4.4D-01, 1.1D+00, 8.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.462140 5 C s 155 -4.287760 6 C s
184 3.926450 7 C s 97 -3.450930 4 C s
39 -2.971034 2 C s 68 2.670262 3 C s
127 -2.112898 5 C px 331 2.036017 13 H s
99 2.000414 4 C py 341 -1.931110 14 H s
Vector 273 Occ=0.000000D+00 E= 3.629927D+00
MO Center= -4.1D-01, 6.6D-01, 8.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.431184 6 C s 126 -3.647825 5 C s
184 -3.641144 7 C s 156 -3.467606 6 C px
185 -3.418992 7 C px 331 -3.158364 13 H s
114 -3.069313 4 C dyy 85 2.996098 3 C dyy
341 2.733843 14 H s 97 2.516571 4 C s
Vector 274 Occ=0.000000D+00 E= 3.641113D+00
MO Center= -3.7D-01, 1.3D+00, 6.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.606075 6 C s 184 -6.525021 7 C s
126 -6.093068 5 C s 97 5.920842 4 C s
99 -4.727892 4 C py 39 4.508138 2 C s
40 4.303076 2 C px 68 -4.290049 3 C s
127 4.132870 5 C px 70 3.983273 3 C py
Vector 275 Occ=0.000000D+00 E= 3.684530D+00
MO Center= -6.3D-01, 5.8D-01, 1.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.660748 5 C s 157 -5.375016 6 C py
127 -4.829187 5 C px 97 -4.077294 4 C s
155 -3.842161 6 C s 300 3.119941 11 O s
54 -3.068990 2 C dxy 217 -2.666444 8 N s
141 2.329479 5 C dxy 213 -2.332509 8 N s
Vector 276 Occ=0.000000D+00 E= 3.696221D+00
MO Center= -1.2D+00, 1.4D+00, 1.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.845660 6 C s 127 1.188291 5 C px
126 -1.055656 5 C s 326 0.924673 12 H pz
54 0.902766 2 C dxy 184 -0.878240 7 C s
300 -0.868475 11 O s 57 0.836598 2 C dyz
160 -0.826964 6 C px 97 0.804308 4 C s
Vector 277 Occ=0.000000D+00 E= 3.741902D+00
MO Center= 4.1D-01, 1.2D+00, -7.4D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.599544 6 C s 39 1.380417 2 C s
144 1.343892 5 C dyz 184 -1.337946 7 C s
126 -1.265792 5 C s 57 -1.259153 2 C dyz
68 -1.184998 3 C s 97 1.074116 4 C s
275 -1.022553 10 O s 171 0.979526 6 C dxz
Vector 278 Occ=0.000000D+00 E= 3.748433D+00
MO Center= 2.0D-01, -2.9D-01, -3.2D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.355827 3 C s 102 3.038433 4 C px
54 -2.808504 2 C dxy 132 -2.443126 5 C py
130 -2.280331 5 C s 69 -2.077486 3 C px
41 -1.878643 2 C py 111 1.808749 4 C dxx
43 1.782451 2 C s 218 -1.694018 8 N px
Vector 279 Occ=0.000000D+00 E= 3.825448D+00
MO Center= -2.0D-01, 4.0D-01, 2.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.737104 6 C s 126 -16.421292 5 C s
39 16.144359 2 C s 184 -15.719579 7 C s
97 13.765045 4 C s 68 -13.573014 3 C s
40 5.921162 2 C px 70 5.464208 3 C py
99 -5.454347 4 C py 127 5.361915 5 C px
Vector 280 Occ=0.000000D+00 E= 3.839688D+00
MO Center= -3.5D-01, 2.6D+00, 7.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -1.115769 5 C s 155 1.084141 6 C s
39 1.038699 2 C s 68 -0.904936 3 C s
184 -0.881457 7 C s 275 -0.829786 10 O s
346 0.819964 14 H pz 336 0.778135 13 H pz
97 0.727466 4 C s 349 -0.682354 14 H pz
Vector 281 Occ=0.000000D+00 E= 3.851588D+00
MO Center= 8.1D-04, 4.5D-01, 1.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -12.254233 6 C s 126 12.121437 5 C s
39 -10.780306 2 C s 184 10.036380 7 C s
68 9.947054 3 C s 97 -9.508036 4 C s
127 -6.100364 5 C px 157 -5.349129 6 C py
112 -4.962628 4 C dxy 72 4.734909 3 C s
Vector 282 Occ=0.000000D+00 E= 3.886428D+00
MO Center= -7.6D-01, 2.0D+00, 1.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.932518 2 C s 101 -0.906774 4 C s
336 0.797001 13 H pz 86 0.754074 3 C dyz
339 -0.744578 13 H pz 346 -0.658178 14 H pz
349 0.626475 14 H pz 80 -0.580531 3 C dyz
73 0.560265 3 C px 202 0.542734 7 C dyz
Vector 283 Occ=0.000000D+00 E= 3.900109D+00
MO Center= -2.1D-01, 3.9D-01, 5.3D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.905814 5 C s 101 -2.950632 4 C s
83 -2.923579 3 C dxy 155 -2.867588 6 C s
39 -2.720035 2 C s 112 -2.612463 4 C dxy
43 2.306750 2 C s 72 -2.141881 3 C s
199 2.129314 7 C dxy 300 1.951098 11 O s
Vector 284 Occ=0.000000D+00 E= 3.907784D+00
MO Center= -1.4D-01, 5.9D-01, 6.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.403100 4 C s 43 -2.885018 2 C s
83 2.506524 3 C dxy 112 1.891107 4 C dxy
72 1.866053 3 C s 199 -1.823017 7 C dxy
126 -1.661611 5 C s 45 -1.634339 2 C py
97 -1.633011 4 C s 300 -1.498969 11 O s
Vector 285 Occ=0.000000D+00 E= 3.916010D+00
MO Center= -1.7D+00, 1.2D+00, 2.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.638184 3 C s 101 6.004554 4 C s
130 -5.282643 5 C s 132 -3.820403 5 C py
43 -3.687167 2 C s 159 -3.549608 6 C s
184 3.268083 7 C s 10 -2.578110 1 O s
188 -2.487405 7 C s 45 -2.399697 2 C py
Vector 286 Occ=0.000000D+00 E= 3.961198D+00
MO Center= -1.0D+00, 9.2D-01, 1.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.922091 3 C s 184 5.493025 7 C s
39 -5.033131 2 C s 97 -4.522784 4 C s
155 -4.421287 6 C s 64 -4.215558 3 C s
331 3.505266 13 H s 82 -2.867809 3 C dxx
70 -2.787313 3 C py 85 -2.721702 3 C dyy
Vector 287 Occ=0.000000D+00 E= 3.975399D+00
MO Center= -4.4D-01, 9.3D-01, 7.6D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.314548 7 C s 97 -4.454578 4 C s
341 -3.476533 14 H s 180 -3.310780 7 C s
351 3.059597 15 H s 155 -2.857468 6 C s
112 2.829338 4 C dxy 93 2.793080 4 C s
114 2.648784 4 C dyy 201 -2.629335 7 C dyy
Vector 288 Occ=0.000000D+00 E= 4.013171D+00
MO Center= -3.1D-01, 8.8D-01, 6.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.069996 5 C s 155 -6.856625 6 C s
72 3.449235 3 C s 97 -3.426341 4 C s
83 3.402086 3 C dxy 68 2.962065 3 C s
331 2.881410 13 H s 157 -2.593654 6 C py
53 2.262317 2 C dxx 127 -2.257660 5 C px
Vector 289 Occ=0.000000D+00 E= 4.036825D+00
MO Center= -2.4D-01, 6.7D-01, 4.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.217102 4 C s 68 -5.984006 3 C s
126 -4.804839 5 C s 43 4.674455 2 C s
351 4.021338 15 H s 341 3.836328 14 H s
101 -3.597609 4 C s 114 -3.519225 4 C dyy
331 -3.459269 13 H s 112 -3.413653 4 C dxy
Vector 290 Occ=0.000000D+00 E= 4.072740D+00
MO Center= -1.2D+00, 6.5D-01, 1.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.538829 2 C s 101 -4.551884 4 C s
73 3.369491 3 C px 155 3.205155 6 C s
39 -2.424853 2 C s 45 2.205432 2 C py
102 2.055187 4 C px 130 -1.727495 5 C s
170 -1.669447 6 C dxy 184 1.663697 7 C s
Vector 291 Occ=0.000000D+00 E= 4.118475D+00
MO Center= -3.3D-01, 1.2D+00, 6.6D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -8.700357 3 C s 39 8.286773 2 C s
184 -3.693913 7 C s 35 -3.088305 2 C s
72 2.988865 3 C s 40 2.821241 2 C px
97 2.363003 4 C s 83 2.263350 3 C dxy
56 -2.129032 2 C dyy 70 2.081233 3 C py
Vector 292 Occ=0.000000D+00 E= 4.144036D+00
MO Center= 7.5D-01, 8.9D-01, -6.5D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.716805 3 C s 130 -4.845038 5 C s
102 4.614599 4 C px 68 4.220588 3 C s
43 4.056594 2 C s 73 3.478712 3 C px
97 -2.963649 4 C s 132 -2.913310 5 C py
70 -2.784815 3 C py 101 -2.643088 4 C s
Vector 293 Occ=0.000000D+00 E= 4.149106D+00
MO Center= 2.4D-01, 1.0D+00, -6.4D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -7.460451 4 C s 68 7.188617 3 C s
101 -5.844718 4 C s 43 5.224848 2 C s
39 -4.730413 2 C s 184 4.522928 7 C s
64 -4.395342 3 C s 93 3.782704 4 C s
126 3.732618 5 C s 180 -3.629894 7 C s
Vector 294 Occ=0.000000D+00 E= 4.190678D+00
MO Center= -2.4D-01, 5.6D-01, 5.6D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.749870 4 C s 43 6.143269 2 C s
101 -5.949494 4 C s 112 5.053335 4 C dxy
126 -4.645055 5 C s 155 -3.949792 6 C s
341 -3.804987 14 H s 184 3.775154 7 C s
73 3.701627 3 C px 83 3.568791 3 C dxy
Vector 295 Occ=0.000000D+00 E= 4.209747D+00
MO Center= -9.3D-01, 2.0D+00, 1.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -6.326868 6 C s 98 6.108274 4 C px
69 5.474989 3 C px 97 -5.087865 4 C s
128 -4.684722 5 C py 68 4.356926 3 C s
10 -3.366744 1 O s 126 3.039350 5 C s
101 2.824270 4 C s 72 2.767539 3 C s
Vector 296 Occ=0.000000D+00 E= 4.227414D+00
MO Center= -6.9D-01, 1.3D+00, 1.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.777687 7 C s 41 5.251010 2 C py
69 4.270217 3 C px 98 3.886436 4 C px
300 3.052901 11 O s 39 -2.897426 2 C s
127 -2.799651 5 C px 186 2.515386 7 C py
155 -2.281786 6 C s 157 -2.158188 6 C py
Vector 297 Occ=0.000000D+00 E= 4.299003D+00
MO Center= -4.7D-02, -1.6D-01, 1.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.534425 2 C dyy 127 3.447792 5 C px
97 2.900636 4 C s 156 -2.827647 6 C px
199 2.564217 7 C dxy 126 -2.222124 5 C s
35 2.129713 2 C s 39 -2.118910 2 C s
155 2.111087 6 C s 198 -2.101948 7 C dxx
Vector 298 Occ=0.000000D+00 E= 4.389493D+00
MO Center= -4.8D-01, -6.5D-01, 7.7D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 7.961601 6 C px 185 7.674873 7 C px
128 6.941659 5 C py 41 -6.487543 2 C py
72 5.239576 3 C s 130 -4.280342 5 C s
155 -4.064332 6 C s 69 -4.031738 3 C px
98 -3.796987 4 C px 102 3.560986 4 C px
Vector 299 Occ=0.000000D+00 E= 4.486155D+00
MO Center= -1.8D-01, 5.6D-01, 2.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 -6.690909 5 C dyy 170 6.608506 6 C dxy
56 6.499779 2 C dyy 199 5.798377 7 C dxy
126 5.734779 5 C s 64 -5.624567 3 C s
93 5.646092 4 C s 169 5.518105 6 C dxx
39 -5.287527 2 C s 111 5.293503 4 C dxx
Vector 300 Occ=0.000000D+00 E= 4.542426D+00
MO Center= -3.8D-01, 4.0D-01, 5.8D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.246037 7 C s 331 4.459126 13 H s
199 4.414215 7 C dxy 351 -4.351881 15 H s
39 -3.678008 2 C s 126 3.591454 5 C s
97 -3.068583 4 C s 170 3.080487 6 C dxy
85 -2.798183 3 C dyy 83 2.773856 3 C dxy
Vector 301 Occ=0.000000D+00 E= 4.624629D+00
MO Center= 4.3D-01, -3.1D-01, -6.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.314694 4 C dxy 97 3.265416 4 C s
213 2.872701 8 N s 341 -2.283941 14 H s
169 -2.201272 6 C dxx 143 2.168608 5 C dyy
180 2.172058 7 C s 184 -2.150206 7 C s
198 1.948932 7 C dxx 73 -1.664910 3 C px
Vector 302 Occ=0.000000D+00 E= 4.695116D+00
MO Center= -6.7D-02, 4.1D-01, 5.5D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.217434 4 C s 184 -3.370818 7 C s
68 -3.256000 3 C s 127 3.237722 5 C px
341 -3.176696 14 H s 331 2.807360 13 H s
112 2.783527 4 C dxy 155 2.688776 6 C s
114 2.639792 4 C dyy 40 2.612019 2 C px
Vector 303 Occ=0.000000D+00 E= 4.758736D+00
MO Center= 3.2D-01, -6.7D-01, -5.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -4.043343 8 N s 126 3.985023 5 C s
184 3.860020 7 C s 157 -3.044454 6 C py
97 -2.680267 4 C s 39 -2.414568 2 C s
68 2.033031 3 C s 186 1.975096 7 C py
127 -1.959039 5 C px 199 1.725718 7 C dxy
Vector 304 Occ=0.000000D+00 E= 4.785724D+00
MO Center= 9.0D-01, -1.7D+00, -1.4D-01, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.118307 7 C s 156 3.116530 6 C px
126 -2.479660 5 C s 128 1.942620 5 C py
185 1.823930 7 C px 39 -1.811859 2 C s
225 1.611716 8 N dyz 231 -1.527833 8 N dyz
40 -1.326437 2 C px 157 1.286289 6 C py
Vector 305 Occ=0.000000D+00 E= 4.819306D+00
MO Center= 1.2D-02, 1.0D-01, -2.6D-04, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 3.100951 7 C dxy 43 2.920649 2 C s
170 2.752074 6 C dxy 102 2.531481 4 C px
72 2.226564 3 C s 351 -1.946273 15 H s
68 1.840946 3 C s 101 -1.800810 4 C s
112 -1.728346 4 C dxy 143 -1.713859 5 C dyy
Vector 306 Occ=0.000000D+00 E= 4.882237D+00
MO Center= 2.0D-01, -2.1D-01, -2.9D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.278055 3 C s 126 1.129504 5 C s
130 -0.961764 5 C s 299 0.926011 11 O pz
155 -0.914724 6 C s 102 0.883050 4 C px
9 0.867136 1 O pz 133 -0.854420 5 C pz
68 0.766293 3 C s 295 -0.742369 11 O pz
Vector 307 Occ=0.000000D+00 E= 4.912610D+00
MO Center= -1.7D+00, 2.2D-01, 2.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.311543 1 O pz 275 1.290496 10 O s
72 -1.283327 3 C s 246 -1.148329 9 O s
218 1.083674 8 N px 5 -1.040872 1 O pz
46 -0.999416 2 C pz 13 -0.952306 1 O pz
132 0.894119 5 C py 102 -0.872256 4 C px
Vector 308 Occ=0.000000D+00 E= 4.923086D+00
MO Center= 4.7D-01, -2.3D+00, 3.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.795049 3 C s 217 2.669678 8 N s
130 -2.327351 5 C s 132 -2.133696 5 C py
161 1.963221 6 C py 102 1.925561 4 C px
73 1.639934 3 C px 43 1.389730 2 C s
159 -1.363929 6 C s 157 -1.313189 6 C py
Vector 309 Occ=0.000000D+00 E= 4.927435D+00
MO Center= 1.8D+00, -1.3D+00, -5.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.758410 3 C s 246 -2.502880 9 O s
217 2.472695 8 N s 130 -2.388564 5 C s
160 -2.292702 6 C px 218 2.054783 8 N px
159 -1.599168 6 C s 189 1.530817 7 C px
184 1.479566 7 C s 156 1.267575 6 C px
Vector 310 Occ=0.000000D+00 E= 4.949164D+00
MO Center= 1.4D+00, -1.2D+00, -3.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.179849 3 C s 101 3.157008 4 C s
130 -2.548159 5 C s 275 -2.131420 10 O s
43 -2.076333 2 C s 132 -1.988747 5 C py
159 -1.946566 6 C s 45 -1.818311 2 C py
97 1.720755 4 C s 188 -1.622002 7 C s
Vector 311 Occ=0.000000D+00 E= 4.983133D+00
MO Center= -9.5D-01, -1.4D-01, 1.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.161344 2 C s 54 1.790180 2 C dxy
101 -1.760352 4 C s 64 -1.568713 3 C s
73 1.438660 3 C px 190 -1.426787 7 C py
102 1.418060 4 C px 182 1.400818 7 C py
85 -1.339518 3 C dyy 37 1.309404 2 C py
Vector 312 Occ=0.000000D+00 E= 5.011934D+00
MO Center= 7.0D-01, -7.5D-01, -1.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -3.332045 8 N s 170 3.275105 6 C dxy
83 -2.221841 3 C dxy 199 2.100862 7 C dxy
213 2.016688 8 N s 43 1.815108 2 C s
157 1.819059 6 C py 246 1.805960 9 O s
72 1.633867 3 C s 275 1.638534 10 O s
Vector 313 Occ=0.000000D+00 E= 5.021820D+00
MO Center= -1.2D-01, 9.1D-01, 3.9D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.492767 3 C s 83 2.502087 3 C dxy
112 2.443816 4 C dxy 184 -2.029735 7 C s
130 -2.014858 5 C s 102 1.935252 4 C px
341 -1.756353 14 H s 331 1.734812 13 H s
73 1.705030 3 C px 132 -1.703414 5 C py
Vector 314 Occ=0.000000D+00 E= 5.145904D+00
MO Center= -5.5D-02, 6.0D-01, 4.2D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 3.228548 6 C dxy 141 -3.162740 5 C dxy
124 3.021875 5 C py 213 -2.825182 8 N s
184 2.532930 7 C s 199 2.493285 7 C dxy
155 -2.423509 6 C s 126 2.410789 5 C s
37 -2.251229 2 C py 156 2.246402 6 C px
Vector 315 Occ=0.000000D+00 E= 5.177125D+00
MO Center= 3.2D-01, -9.1D-01, -5.6D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.371378 8 N s 126 -4.768851 5 C s
184 -4.090619 7 C s 155 3.673020 6 C s
169 -3.503690 6 C dxx 217 -3.439282 8 N s
151 -3.310231 6 C s 157 3.189936 6 C py
97 2.974042 4 C s 170 -2.868874 6 C dxy
Vector 316 Occ=0.000000D+00 E= 5.350705D+00
MO Center= 1.1D+00, -1.8D+00, -2.3D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 -3.618262 6 C py 126 3.469430 5 C s
228 3.218107 8 N dxy 213 -3.117829 8 N s
155 -2.946538 6 C s 184 2.824981 7 C s
215 -2.758147 8 N py 156 1.981307 6 C px
127 -1.754018 5 C px 151 1.733831 6 C s
Vector 317 Occ=0.000000D+00 E= 5.392538D+00
MO Center= 8.0D-01, -1.7D+00, -8.9D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 2.804639 6 C dxy 184 -2.506315 7 C s
169 -2.262420 6 C dxx 101 -2.109145 4 C s
43 1.867712 2 C s 230 1.864939 8 N dyy
180 1.830245 7 C s 127 1.739883 5 C px
227 -1.738355 8 N dxx 228 1.676899 8 N dxy
Vector 318 Occ=0.000000D+00 E= 5.589090D+00
MO Center= -2.0D+00, 8.5D-01, 2.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.545879 7 C s 40 -2.154282 2 C px
53 -1.948208 2 C dxx 199 1.603480 7 C dxy
83 -1.569552 3 C dxy 8 1.510352 1 O py
39 -1.289380 2 C s 331 -1.263822 13 H s
68 1.187129 3 C s 186 1.110148 7 C py
Vector 319 Occ=0.000000D+00 E= 5.662422D+00
MO Center= 1.2D+00, 8.3D-01, -1.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.840394 6 C s 184 -5.852761 7 C s
126 -4.335537 5 C s 157 3.872504 6 C py
127 3.723687 5 C px 97 3.512774 4 C s
39 3.175741 2 C s 186 -3.114933 7 C py
68 -2.934515 3 C s 170 -2.637018 6 C dxy
Vector 320 Occ=0.000000D+00 E= 6.014736D+00
MO Center= -9.0D-01, 7.5D-01, 1.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.247867 3 C s 101 3.609616 4 C s
130 -2.856966 5 C s 43 -2.626639 2 C s
155 -2.258108 6 C s 132 -2.073096 5 C py
45 -1.917884 2 C py 127 -1.919475 5 C px
97 -1.845360 4 C s 213 -1.783546 8 N s
Vector 321 Occ=0.000000D+00 E= 6.081246D+00
MO Center= -3.7D-02, 5.8D-01, 6.3D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.202720 3 C s 97 -3.136862 4 C s
112 -3.075474 4 C dxy 83 -3.000196 3 C dxy
199 2.628561 7 C dxy 184 2.519046 7 C s
56 2.447382 2 C dyy 143 -2.349980 5 C dyy
170 2.340380 6 C dxy 155 -2.055804 6 C s
Vector 322 Occ=0.000000D+00 E= 6.105155D+00
MO Center= 1.1D+00, -1.7D+00, -1.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.777081 4 C s 170 -2.663990 6 C dxy
184 -2.573604 7 C s 143 2.428901 5 C dyy
126 -2.346041 5 C s 155 2.335856 6 C s
68 -2.093385 3 C s 39 2.019399 2 C s
213 -1.974199 8 N s 169 -1.886799 6 C dxx
Vector 323 Occ=0.000000D+00 E= 6.269401D+00
MO Center= 1.2D+00, -2.1D+00, -2.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 1.826988 8 N px 212 -1.428015 8 N pz
239 1.339007 9 O px 246 -1.326321 9 O s
275 1.296502 10 O s 258 1.281491 9 O dxz
228 -1.019692 8 N dxy 269 1.017107 10 O py
256 -0.965067 9 O dxx 214 0.943063 8 N px
Vector 324 Occ=0.000000D+00 E= 6.625272D+00
MO Center= 9.8D-01, -2.3D+00, -5.9D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.254154 6 C py 184 -1.247245 7 C s
213 1.191008 8 N s 126 -1.184164 5 C s
39 1.084599 2 C s 217 0.856300 8 N s
254 0.852930 9 O dyz 281 0.786637 10 O dxz
186 -0.741550 7 C py 72 -0.707479 3 C s
Vector 325 Occ=0.000000D+00 E= 6.662097D+00
MO Center= 1.3D+00, -2.1D+00, -3.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.562896 3 C s 130 -1.290729 5 C s
254 -1.232236 9 O dyz 156 1.146124 6 C px
126 -0.988750 5 C s 184 0.988582 7 C s
132 -0.889547 5 C py 102 0.878482 4 C px
251 -0.840299 9 O dxy 73 0.791152 3 C px
Vector 326 Occ=0.000000D+00 E= 6.705324D+00
MO Center= 1.3D+00, -2.1D+00, -2.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.664359 8 N s 213 1.129764 8 N s
157 1.072015 6 C py 72 -1.062849 3 C s
156 -0.959606 6 C px 155 -0.888692 6 C s
161 0.755935 6 C py 253 -0.726687 9 O dyy
215 0.704934 8 N py 281 0.698618 10 O dxz
Vector 327 Occ=0.000000D+00 E= 6.718988D+00
MO Center= 1.1D+00, -2.2D+00, -1.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.392116 7 C s 39 -1.712342 2 C s
72 -1.230523 3 C s 214 -1.139982 8 N px
242 1.015404 9 O s 280 0.996547 10 O dxy
156 0.978228 6 C px 186 0.951536 7 C py
126 -0.934628 5 C s 271 -0.909030 10 O s
Vector 328 Occ=0.000000D+00 E= 6.735146D+00
MO Center= -1.2D+00, 6.7D-01, 1.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.565634 1 O dyz 312 1.147950 11 O dyz
28 -0.948581 1 O dyz 318 -0.696474 11 O dyz
72 0.417557 3 C s 217 0.372383 8 N s
57 0.346554 2 C dyz 102 0.334632 4 C px
130 -0.323180 5 C s 132 -0.300505 5 C py
Vector 329 Occ=0.000000D+00 E= 6.755634D+00
MO Center= 3.7D-01, 7.1D-01, -3.6D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
312 1.559141 11 O dyz 22 -1.174570 1 O dyz
318 -0.970456 11 O dyz 72 0.740495 3 C s
28 0.728715 1 O dyz 130 -0.546829 5 C s
144 0.494944 5 C dyz 132 -0.458366 5 C py
102 0.438190 4 C px 57 -0.397409 2 C dyz
Vector 330 Occ=0.000000D+00 E= 6.800158D+00
MO Center= -1.9D+00, 7.1D-01, 2.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.691134 1 O dxz 26 -1.118296 1 O dxz
310 -0.925367 11 O dxz 55 -0.619484 2 C dxz
316 0.611009 11 O dxz 142 0.340761 5 C dxz
184 0.294273 7 C s 13 -0.267184 1 O pz
155 -0.235025 6 C s 18 0.224455 1 O dxx
Vector 331 Occ=0.000000D+00 E= 6.817281D+00
MO Center= 1.2D+00, -1.9D+00, -1.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.927405 2 C s 283 -0.924263 10 O dyz
170 -0.901377 6 C dxy 184 -0.771259 7 C s
280 -0.772183 10 O dxy 213 0.733801 8 N s
289 0.690439 10 O dyz 199 -0.622908 7 C dxy
250 -0.593076 9 O dxx 310 0.592029 11 O dxz
Vector 332 Occ=0.000000D+00 E= 6.821763D+00
MO Center= 1.0D+00, 4.3D-01, -1.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 1.596624 11 O dxz 316 -1.088926 11 O dxz
20 0.913557 1 O dxz 142 -0.746987 5 C dxz
26 -0.624983 1 O dxz 170 0.433335 6 C dxy
55 -0.414072 2 C dxz 173 -0.354642 6 C dyz
72 0.337875 3 C s 199 0.311645 7 C dxy
Vector 333 Occ=0.000000D+00 E= 6.861809D+00
MO Center= 1.1D+00, -2.3D+00, -1.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -2.281573 6 C px 126 2.266154 5 C s
184 -1.963868 7 C s 128 -1.515018 5 C py
157 -1.490937 6 C py 185 -1.145649 7 C px
72 1.068719 3 C s 101 1.025284 4 C s
214 0.900308 8 N px 280 0.697982 10 O dxy
Vector 334 Occ=0.000000D+00 E= 6.907629D+00
MO Center= 1.2D+00, -2.2D+00, -1.9D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.698872 7 C s 156 1.257636 6 C px
251 -1.001649 9 O dxy 281 -0.863526 10 O dxz
128 0.742625 5 C py 39 -0.723247 2 C s
185 0.719145 7 C px 254 0.713164 9 O dyz
257 0.691223 9 O dxy 126 -0.647288 5 C s
Vector 335 Occ=0.000000D+00 E= 7.051310D+00
MO Center= 1.2D+00, -2.2D+00, -1.9D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.538844 8 N s 157 1.985868 6 C py
215 1.818186 8 N py 126 -1.140536 5 C s
184 -1.133797 7 C s 251 -1.131367 9 O dxy
257 1.060515 9 O dxy 186 -1.008307 7 C py
39 0.966065 2 C s 156 -0.938854 6 C px
Vector 336 Occ=0.000000D+00 E= 7.104771D+00
MO Center= -1.6D+00, 7.0D-01, 2.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.114427 1 O s 101 -2.684453 4 C s
72 -2.538788 3 C s 300 2.080854 11 O s
54 1.913336 2 C dxy 43 1.831738 2 C s
12 1.683225 1 O py 184 -1.665196 7 C s
130 1.489189 5 C s 321 -1.376327 12 H s
Vector 337 Occ=0.000000D+00 E= 7.160302D+00
MO Center= 7.6D-01, 6.8D-01, -9.6D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.372573 11 O s 155 -3.514455 6 C s
72 -3.073807 3 C s 184 2.770667 7 C s
10 -2.393043 1 O s 141 -2.192307 5 C dxy
130 2.025849 5 C s 132 2.025214 5 C py
302 1.998437 11 O py 98 1.817182 4 C px
Vector 338 Occ=0.000000D+00 E= 7.239425D+00
MO Center= -1.3D+00, 4.1D-01, 1.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.685339 1 O s 300 3.444406 11 O s
72 -3.418436 3 C s 130 2.396678 5 C s
40 2.339596 2 C px 101 -2.327507 4 C s
213 -2.149937 8 N s 35 -1.919990 2 C s
127 -1.888833 5 C px 132 1.788367 5 C py
Vector 339 Occ=0.000000D+00 E= 7.246448D+00
MO Center= 1.1D+00, -2.1D+00, -1.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -3.999819 10 O s 242 3.745195 9 O s
214 -2.692146 8 N px 216 1.936605 8 N pz
126 -1.798923 5 C s 300 -1.667448 11 O s
273 -1.500866 10 O py 215 -1.309878 8 N py
243 -1.249794 9 O px 97 1.156263 4 C s
Vector 340 Occ=0.000000D+00 E= 7.254178D+00
MO Center= 2.7D-01, 4.5D-01, -5.7D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 -4.503260 11 O s 10 4.216150 1 O s
68 -3.865195 3 C s 97 3.823102 4 C s
155 3.726728 6 C s 184 -3.613778 7 C s
39 2.392944 2 C s 35 -2.212567 2 C s
122 2.077360 5 C s 126 -2.070419 5 C s
Vector 341 Occ=0.000000D+00 E= 7.278126D+00
MO Center= 1.3D+00, -1.5D+00, -1.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.366897 11 O s 127 -3.748535 5 C px
97 -3.459210 4 C s 126 3.329105 5 C s
184 3.240349 7 C s 157 -3.129511 6 C py
217 -3.027293 8 N s 271 -2.909641 10 O s
242 -2.673358 9 O s 215 -2.437943 8 N py
Vector 342 Occ=0.000000D+00 E= 7.357846D+00
MO Center= -1.8D+00, 7.0D-01, 2.5D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.169169 1 O px 40 1.931035 2 C px
68 -1.885030 3 C s 127 -1.827778 5 C px
53 -1.684836 2 C dxx 10 1.555370 1 O s
43 -1.504716 2 C s 101 1.462727 4 C s
14 1.412080 1 O s 126 1.417134 5 C s
Vector 343 Occ=0.000000D+00 E= 7.375567D+00
MO Center= 9.9D-01, 5.8D-01, -1.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.270642 4 C s 68 -2.570010 3 C s
72 -2.545497 3 C s 127 2.278784 5 C px
130 2.146792 5 C s 43 -2.126643 2 C s
102 -2.085866 4 C px 301 2.090904 11 O px
184 -2.016725 7 C s 73 -1.790136 3 C px
Vector 344 Occ=0.000000D+00 E= 8.475279D+00
MO Center= -4.9D-01, 1.1D+00, 7.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.834393 3 C s 39 3.377853 2 C s
93 3.297616 4 C s 180 2.935430 7 C s
122 2.649929 5 C s 35 2.446080 2 C s
217 -2.457523 8 N s 97 2.392986 4 C s
126 2.388419 5 C s 155 2.361215 6 C s
Vector 345 Occ=0.000000D+00 E= 8.582479D+00
MO Center= -4.4D-01, 7.8D-01, 7.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.179609 2 C s 126 -4.048368 5 C s
93 -3.560362 4 C s 180 3.554293 7 C s
35 3.320567 2 C s 122 -3.182540 5 C s
52 -1.746904 2 C dzz 47 -1.735722 2 C dxx
140 1.734529 5 C dxx 50 -1.714757 2 C dyy
Vector 346 Occ=0.000000D+00 E= 8.588394D+00
MO Center= -2.9D-01, 5.6D-01, 4.6D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.100026 6 C s 155 3.860995 6 C s
64 -3.598980 3 C s 217 -2.913161 8 N s
180 2.772537 7 C s 68 -2.659822 3 C s
122 2.237065 5 C s 168 -2.006171 6 C dzz
163 -1.982472 6 C dxx 166 -1.984368 6 C dyy
Vector 347 Occ=0.000000D+00 E= 8.788262D+00
MO Center= -4.2D-01, 7.4D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.389753 5 C s 39 5.613731 2 C s
155 -4.519654 6 C s 68 -3.610391 3 C s
35 3.180569 2 C s 122 2.907433 5 C s
151 -2.273250 6 C s 97 -2.196249 4 C s
53 -2.179925 2 C dxx 64 -2.129842 3 C s
Vector 348 Occ=0.000000D+00 E= 8.806141D+00
MO Center= -4.1D-01, 8.6D-01, 7.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.688180 4 C s 184 5.366105 7 C s
68 -4.539599 3 C s 155 -4.064539 6 C s
180 3.137579 7 C s 93 3.090876 4 C s
43 2.645354 2 C s 64 -2.503914 3 C s
101 -2.354573 4 C s 151 -2.337132 6 C s
Vector 349 Occ=0.000000D+00 E= 8.929321D+00
MO Center= -4.6D-01, 6.9D-01, 7.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.716721 7 C s 39 7.542839 2 C s
155 7.520883 6 C s 126 -7.296753 5 C s
97 7.206175 4 C s 68 -7.054158 3 C s
180 -2.212162 7 C s 151 1.965264 6 C s
93 1.884438 4 C s 64 -1.850197 3 C s
Vector 350 Occ=0.000000D+00 E= 1.258576D+01
MO Center= 9.2D-01, -1.7D+00, -1.5D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.930776 8 N s 209 6.853939 8 N s
226 -3.236327 8 N dzz 221 -3.217766 8 N dxx
224 -3.229004 8 N dyy 227 -2.648225 8 N dxx
230 -2.621343 8 N dyy 232 -2.604555 8 N dzz
205 -1.849414 8 N s 217 -1.234771 8 N s
Vector 351 Occ=0.000000D+00 E= 1.759806D+01
MO Center= -2.0D+00, 7.6D-02, 2.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.500176 1 O s 10 5.777856 1 O s
18 -2.835223 1 O dxx 21 -2.821776 1 O dyy
23 -2.833697 1 O dzz 267 -2.620847 10 O s
14 -2.571332 1 O s 24 -2.391501 1 O dxx
29 -2.388833 1 O dzz 27 -2.367063 1 O dyy
Vector 352 Occ=0.000000D+00 E= 1.763152D+01
MO Center= 1.5D-01, -1.3D+00, -7.6D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.750313 8 N s 238 4.613275 9 O s
242 4.361088 9 O s 267 4.192213 10 O s
6 3.910808 1 O s 271 3.903038 10 O s
10 3.568374 1 O s 246 -3.527050 9 O s
72 3.470957 3 C s 275 -3.091822 10 O s
Vector 353 Occ=0.000000D+00 E= 1.765791D+01
MO Center= 2.1D+00, 3.8D-01, -2.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 7.043196 11 O s 300 6.869576 11 O s
217 3.858580 8 N s 126 3.715006 5 C s
155 -3.226700 6 C s 308 -3.117225 11 O dxx
313 -3.111093 11 O dzz 311 -3.091451 11 O dyy
97 -2.846445 4 C s 314 -2.664050 11 O dxx
Vector 354 Occ=0.000000D+00 E= 1.782832D+01
MO Center= 1.2D+00, -2.2D+00, -2.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.613803 9 O s 275 -6.585587 10 O s
242 -5.787171 9 O s 271 5.772823 10 O s
238 -5.248876 9 O s 267 5.217242 10 O s
218 -3.599702 8 N px 220 2.751766 8 N pz
250 2.355907 9 O dxx 253 2.348753 9 O dyy
Vector 355 Occ=0.000000D+00 E= 3.454836D+01
MO Center= -4.4D-01, 1.1D+00, 7.5D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.549011 4 C s 39 4.110727 2 C s
64 3.454052 3 C s 155 3.435848 6 C s
93 3.303155 4 C s 180 2.907060 7 C s
101 -2.823367 4 C s 43 2.677320 2 C s
217 -2.612019 8 N s 89 -2.516584 4 C s
Vector 356 Occ=0.000000D+00 E= 3.548519D+01
MO Center= -8.7D-01, 1.2D+00, 1.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.810580 3 C s 184 -5.596410 7 C s
97 -4.848137 4 C s 64 4.032362 3 C s
155 3.543366 6 C s 60 -3.353083 3 C s
43 -2.950030 2 C s 85 -2.807269 3 C dyy
180 -2.816028 7 C s 176 2.502192 7 C s
Vector 357 Occ=0.000000D+00 E= 3.563984D+01
MO Center= -7.2D-01, 1.2D+00, 1.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.985443 2 C s 97 -4.261841 4 C s
126 4.072625 5 C s 35 3.611186 2 C s
93 -3.302641 4 C s 31 -3.149587 2 C s
68 -2.993152 3 C s 53 -2.631540 2 C dxx
89 2.546431 4 C s 184 -2.310474 7 C s
Vector 358 Occ=0.000000D+00 E= 3.571367D+01
MO Center= 1.2D-01, 4.2D-01, -9.3D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.593182 5 C s 155 -5.361746 6 C s
180 -4.123995 7 C s 122 3.562282 5 C s
118 -3.087796 5 C s 93 2.781614 4 C s
176 2.604775 7 C s 143 -2.499312 5 C dyy
140 -2.445785 5 C dxx 145 -2.110638 5 C dzz
Vector 359 Occ=0.000000D+00 E= 3.588164D+01
MO Center= -2.6D-01, 2.1D-01, 3.5D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.241454 6 C s 39 -4.553330 2 C s
151 4.534389 6 C s 35 -3.349058 2 C s
147 -3.333281 6 C s 122 2.986342 5 C s
217 -2.862193 8 N s 172 -2.628363 6 C dyy
31 2.460115 2 C s 169 -2.169028 6 C dxx
Vector 360 Occ=0.000000D+00 E= 3.629803D+01
MO Center= -3.2D-01, 5.3D-01, 5.2D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.733712 6 C s 126 4.475126 5 C s
184 4.485977 7 C s 39 -3.721040 2 C s
97 -3.378361 4 C s 180 3.303977 7 C s
151 -3.187398 6 C s 122 2.907034 5 C s
68 2.845222 3 C s 93 -2.784520 4 C s
Vector 361 Occ=0.000000D+00 E= 5.060956D+01
MO Center= 9.2D-01, -1.7D+00, -1.5D-01, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.887088 8 N s 209 5.547930 8 N s
205 -4.501799 8 N s 230 -2.744958 8 N dyy
227 -2.715458 8 N dxx 232 -2.673609 8 N dzz
204 2.647909 8 N s 226 -2.655347 8 N dzz
221 -2.628109 8 N dxx 224 -2.631734 8 N dyy
Vector 362 Occ=0.000000D+00 E= 6.697190D+01
MO Center= 3.3D-01, -1.7D+00, -4.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.702493 8 N s 271 4.577553 10 O s
242 4.355007 9 O s 275 -3.771099 10 O s
246 -3.686604 9 O s 267 3.426043 10 O s
238 3.208226 9 O s 72 2.994058 3 C s
10 -2.960572 1 O s 263 -2.856228 10 O s
Vector 363 Occ=0.000000D+00 E= 6.712682D+01
MO Center= -1.9D+00, 1.5D-01, 2.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.976911 1 O s 6 4.551800 1 O s
217 4.510442 8 N s 2 -3.771906 1 O s
14 -2.883238 1 O s 72 2.841346 3 C s
43 2.626023 2 C s 242 2.600937 9 O s
39 2.581508 2 C s 246 -2.591298 9 O s
Vector 364 Occ=0.000000D+00 E= 6.736019D+01
MO Center= 2.0D+00, 7.5D-01, -2.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.451904 11 O s 296 5.018447 11 O s
126 4.533700 5 C s 292 -4.245468 11 O s
155 -3.977607 6 C s 97 -3.789827 4 C s
127 -3.189786 5 C px 68 3.123548 3 C s
184 2.952141 7 C s 304 -2.853399 11 O s
Vector 365 Occ=0.000000D+00 E= 6.772785D+01
MO Center= 1.1D+00, -2.2D+00, -1.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -7.526610 10 O s 246 7.407644 9 O s
271 6.058151 10 O s 242 -5.983657 9 O s
218 -4.110576 8 N px 267 3.657704 10 O s
238 -3.611263 9 O s 220 3.146043 8 N pz
263 -3.140072 10 O s 234 3.100751 9 O s
center of mass
--------------
x = 0.04148480 y = -0.10273032 z = -0.00659159
moments of inertia (a.u.)
------------------
1380.581951721160 453.646567395056 261.996385134283
453.646567395056 1616.042642991485 -54.075526413610
261.996385134283 -54.075526413610 2851.487771141129
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 -0.710175 -0.415545 -0.415545 0.120915
1 0 1 0 2.647439 1.649110 1.649110 -0.650781
1 0 0 1 0.161607 0.025223 0.025223 0.111160
2 2 0 0 -44.075195 -430.669248 -430.669248 817.263302
2 1 1 0 2.288940 115.976046 115.976046 -229.663152
2 1 0 1 0.877293 68.873518 68.873518 -136.869742
2 0 2 0 -43.930835 -371.195095 -371.195095 698.459354
2 0 1 1 0.468448 -13.776419 -13.776419 28.021287
2 0 0 2 -48.521046 -42.795550 -42.795550 37.070054
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 369
number of shells: 151
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 18.0 434
C 0.70 49 15.0 434
N 0.65 49 16.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 764
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.993206 1.367725 0.828574 -0.000075 -0.000107 -0.000021
2 C -3.424061 1.481951 0.488386 0.000057 0.000058 -0.000042
3 C -2.083053 3.759932 0.320390 0.000039 -0.000070 0.000056
4 C 0.523261 3.739049 -0.030857 -0.000028 -0.000088 0.000022
5 C 1.880425 1.473945 -0.256032 -0.000057 0.000131 0.000082
6 C 0.494886 -0.797396 -0.078726 -0.000347 0.000125 -0.000108
7 C -2.112583 -0.792155 0.315196 0.000386 -0.000140 -0.000216
8 N 1.731233 -3.286737 -0.280332 0.000470 0.000088 -0.000178
9 O 3.692621 -3.428586 -1.533012 -0.000299 0.000064 0.000112
10 O 0.686346 -5.084606 0.797369 -0.000143 -0.000208 0.000153
11 O 4.436262 1.446235 -0.559450 0.000092 -0.000026 -0.000004
12 H -6.659876 3.074324 0.917685 0.000001 0.000096 -0.000013
13 H -3.074354 5.563827 0.468990 0.000020 -0.000020 0.000001
14 H 1.548760 5.527304 -0.134300 -0.000003 -0.000043 0.000051
15 H -3.097195 -2.588297 0.489907 -0.000077 0.000078 0.000162
16 H 5.035512 3.181126 -0.486783 -0.000035 0.000060 -0.000058
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 66.79 |
----------------------------------------
| WALL | 0.04 | 67.03 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 9 -586.75599772 -4.8D-06 0.00032 0.00007 0.00654 0.02559 3653.0
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.37273 0.00007
2 Stretch 1 12 0.97070 0.00009
3 Stretch 2 3 1.40164 -0.00010
4 Stretch 2 7 1.39220 0.00001
5 Stretch 3 4 1.39171 -0.00011
6 Stretch 3 13 1.09206 -0.00003
7 Stretch 4 5 1.40240 -0.00015
8 Stretch 4 14 1.09224 -0.00004
9 Stretch 5 6 1.41104 0.00005
10 Stretch 5 11 1.36207 0.00007
11 Stretch 6 7 1.39547 -0.00025
12 Stretch 6 8 1.47469 0.00006
13 Stretch 7 15 1.08786 -0.00002
14 Stretch 8 9 1.23383 -0.00032
15 Stretch 8 10 1.23940 0.00030
16 Stretch 11 16 0.97205 0.00004
17 Bend 1 2 3 123.20281 -0.00002
18 Bend 1 2 7 117.66315 0.00002
19 Bend 2 1 12 108.98650 -0.00004
20 Bend 2 3 4 120.22352 0.00001
21 Bend 2 3 13 120.26506 0.00000
22 Bend 2 7 6 120.29494 -0.00001
23 Bend 2 7 15 120.72251 -0.00006
24 Bend 3 2 7 119.13355 -0.00001
25 Bend 3 4 5 121.71127 0.00001
26 Bend 3 4 14 119.48468 0.00000
27 Bend 4 3 13 119.51123 -0.00001
28 Bend 4 5 6 117.14872 -0.00002
29 Bend 4 5 11 121.85190 -0.00003
30 Bend 5 4 14 118.80404 -0.00002
31 Bend 5 6 7 121.46793 0.00001
32 Bend 5 6 8 121.70625 0.00000
33 Bend 5 11 16 108.00519 -0.00004
34 Bend 6 5 11 120.97254 0.00005
35 Bend 6 7 15 118.98226 0.00007
36 Bend 6 8 9 117.80214 -0.00003
37 Bend 6 8 10 117.03178 -0.00000
38 Bend 7 6 8 116.82418 -0.00002
39 Bend 9 8 10 125.15600 0.00003
40 Torsion 1 2 3 4 -179.86133 0.00001
41 Torsion 1 2 3 13 0.29851 0.00000
42 Torsion 1 2 7 6 178.78545 -0.00001
43 Torsion 1 2 7 15 -1.41392 -0.00004
44 Torsion 2 3 4 5 0.74898 0.00000
45 Torsion 2 3 4 14 -179.21713 0.00000
46 Torsion 2 7 6 5 1.41947 0.00001
47 Torsion 2 7 6 8 -179.04026 -0.00001
48 Torsion 3 2 1 12 0.21790 0.00001
49 Torsion 3 2 7 6 -1.46036 -0.00002
50 Torsion 3 2 7 15 178.34027 -0.00005
51 Torsion 3 4 5 6 -0.79879 -0.00002
52 Torsion 3 4 5 11 -178.93106 -0.00002
53 Torsion 4 3 2 7 0.39886 0.00002
54 Torsion 4 5 6 7 -0.28119 0.00001
55 Torsion 4 5 6 8 -179.79896 0.00003
56 Torsion 4 5 11 16 3.06957 -0.00003
57 Torsion 5 4 3 13 -179.40965 0.00001
58 Torsion 5 6 7 15 -178.38461 0.00003
59 Torsion 5 6 8 9 -27.72540 -0.00004
60 Torsion 5 6 8 10 153.36897 -0.00001
61 Torsion 6 5 4 14 179.16753 -0.00002
62 Torsion 6 5 11 16 -174.99207 -0.00003
63 Torsion 7 2 1 12 179.96129 0.00000
64 Torsion 7 2 3 13 -179.44131 0.00001
65 Torsion 7 6 5 11 177.86851 0.00001
66 Torsion 7 6 8 9 152.73551 -0.00002
67 Torsion 7 6 8 10 -26.17012 0.00000
68 Torsion 8 6 5 11 -1.64925 0.00003
69 Torsion 8 6 7 15 1.15566 0.00002
70 Torsion 11 5 4 14 1.03526 -0.00002
71 Torsion 13 3 4 14 0.62425 0.00001
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 369
number of shells: 151
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 18.0 434
C 0.70 49 15.0 434
N 0.65 49 16.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 764
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.72785E-07
Largest S eigenvalue : 8.24710E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
6.73D-07 1.76D-06 6.05D-06 8.25D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Time after variat. SCF: 3656.9
Time prior to 1st pass: 3656.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250574
Stack Space remaining (MW): 62.26 62256852
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -586.7558918800 -1.18D+03 1.39D-04 7.50D-04 3687.4
d= 0,ls=0.0,diis 2 -586.7559981112 -1.06D-04 3.11D-05 1.72D-05 3716.7
d= 0,ls=0.0,diis 3 -586.7559949239 3.19D-06 2.07D-05 4.86D-05 3745.9
d= 0,ls=0.0,diis 4 -586.7559953828 -4.59D-07 1.17D-05 4.26D-05 3775.0
d= 0,ls=0.0,diis 5 -586.7559995523 -4.17D-06 1.29D-06 7.88D-07 3803.8
d= 0,ls=0.0,diis 6 -586.7559996267 -7.44D-08 2.31D-07 9.83D-09 3833.0
Total DFT energy = -586.755999626710
One electron energy = -1984.811157245398
Coulomb energy = 876.197951889339
Exchange-Corr. energy = -74.951600640080
Nuclear repulsion energy = 596.808806369430
Numeric. integr. density = 79.999993359404
Total iterative time = 176.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.881138D+01
MO Center= 2.3D+00, 7.7D-01, -3.0D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.553295 11 O s 292 0.461799 11 O s
300 0.047620 11 O s 126 0.029621 5 C s
155 -0.026628 6 C s
Vector 2 Occ=2.000000D+00 E=-1.880714D+01
MO Center= -3.2D+00, 7.2D-01, 4.4D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.553288 1 O s 2 0.461856 1 O s
10 0.043437 1 O s
Vector 3 Occ=2.000000D+00 E=-1.878146D+01
MO Center= 2.0D+00, -1.8D+00, -8.0D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.553241 9 O s 234 0.461878 9 O s
246 -0.056026 9 O s 242 0.048544 9 O s
217 0.038527 8 N s
Vector 4 Occ=2.000000D+00 E=-1.878062D+01
MO Center= 3.6D-01, -2.7D+00, 4.1D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.553245 10 O s 263 0.461876 10 O s
275 -0.055371 10 O s 271 0.048335 10 O s
217 0.037975 8 N s 72 0.032004 3 C s
Vector 5 Occ=2.000000D+00 E=-1.420910D+01
MO Center= 9.2D-01, -1.7D+00, -1.5D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.559856 8 N s 205 0.455966 8 N s
213 0.054330 8 N s 209 0.027187 8 N s
Vector 6 Occ=2.000000D+00 E=-9.984938D+00
MO Center= 1.0D+00, 7.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565884 5 C s 118 0.450591 5 C s
126 0.056855 5 C s 122 0.040973 5 C s
Vector 7 Occ=2.000000D+00 E=-9.974059D+00
MO Center= -1.8D+00, 7.8D-01, 2.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565873 2 C s 31 0.450625 2 C s
39 0.071015 2 C s 35 0.037201 2 C s
53 -0.025409 2 C dxx
Vector 8 Occ=2.000000D+00 E=-9.959828D+00
MO Center= 2.6D-01, -4.2D-01, -4.1D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565845 6 C s 147 0.450450 6 C s
155 0.061751 6 C s 151 0.037852 6 C s
217 -0.030271 8 N s 172 -0.025756 6 C dyy
Vector 9 Occ=2.000000D+00 E=-9.926456D+00
MO Center= -1.1D+00, 2.0D+00, 1.7D-01, r^2= 6.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.560490 3 C s 60 0.446484 3 C s
88 0.077040 4 C s 89 0.061470 4 C s
68 0.043581 3 C s 64 0.043280 3 C s
155 0.028808 6 C s
Vector 10 Occ=2.000000D+00 E=-9.924987D+00
MO Center= 2.5D-01, 2.0D+00, -1.4D-02, r^2= 6.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.560500 4 C s 89 0.446477 4 C s
59 -0.077134 3 C s 60 -0.061340 3 C s
97 0.047491 4 C s 93 0.040712 4 C s
184 0.030621 7 C s
Vector 11 Occ=2.000000D+00 E=-9.917961D+00
MO Center= -1.1D+00, -4.2D-01, 1.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565769 7 C s 176 0.450543 7 C s
180 0.046373 7 C s 101 -0.038334 4 C s
43 0.035668 2 C s 97 0.035509 4 C s
184 0.031035 7 C s
Vector 12 Occ=2.000000D+00 E=-1.127599D+00
MO Center= 1.0D+00, -2.0D+00, -1.8D-01, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.397825 8 N s 238 0.266160 9 O s
267 0.259094 10 O s 242 0.147764 9 O s
271 0.144554 10 O s 213 0.142473 8 N s
205 -0.139155 8 N s 204 -0.093440 8 N s
234 -0.090733 9 O s 217 0.088556 8 N s
Vector 13 Occ=2.000000D+00 E=-1.004897D+00
MO Center= 2.1D+00, 8.8D-01, -2.5D-01, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.498880 11 O s 300 0.335806 11 O s
292 -0.168462 11 O s 126 0.159424 5 C s
122 0.145116 5 C s 155 -0.117032 6 C s
291 -0.110465 11 O s 127 -0.092616 5 C px
97 -0.087563 4 C s 360 0.085857 16 H s
Vector 14 Occ=2.000000D+00 E=-9.972151D-01
MO Center= -2.9D+00, 8.7D-01, 4.1D-01, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.504698 1 O s 10 0.331547 1 O s
2 -0.169975 1 O s 35 0.144977 2 C s
39 0.117520 2 C s 1 -0.111496 1 O s
320 0.087409 12 H s 184 -0.080007 7 C s
36 -0.072652 2 C px 68 -0.068187 3 C s
Vector 15 Occ=2.000000D+00 E=-9.645319D-01
MO Center= 1.1D+00, -2.0D+00, -1.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.355066 9 O s 267 -0.356312 10 O s
271 -0.236670 10 O s 242 0.233802 9 O s
210 0.155334 8 N px 234 -0.119452 9 O s
263 0.120031 10 O s 212 -0.117220 8 N pz
206 0.108674 8 N px 211 0.082794 8 N py
Vector 16 Occ=2.000000D+00 E=-8.152397D-01
MO Center= -2.2D-01, 4.5D-01, 3.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.263842 6 C s 180 0.206796 7 C s
93 0.179448 4 C s 122 0.178011 5 C s
64 0.176697 3 C s 35 0.158592 2 C s
296 -0.105255 11 O s 147 -0.095150 6 C s
6 -0.090593 1 O s 184 0.080611 7 C s
Vector 17 Occ=2.000000D+00 E=-7.430221D-01
MO Center= -4.0D-02, 3.2D-01, 8.9D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.259666 6 C s 64 0.246217 3 C s
93 0.222818 4 C s 211 -0.132383 8 N py
209 -0.128620 8 N s 267 0.122961 10 O s
35 0.119845 2 C s 238 0.115594 9 O s
217 0.113626 8 N s 271 0.097754 10 O s
Vector 18 Occ=2.000000D+00 E=-7.016117D-01
MO Center= -5.8D-01, 6.6D-01, 9.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.265953 2 C s 180 0.255099 7 C s
122 -0.241099 5 C s 93 -0.205120 4 C s
296 0.114027 11 O s 6 -0.110452 1 O s
184 0.101139 7 C s 176 -0.094380 7 C s
31 -0.091421 2 C s 43 -0.084506 2 C s
Vector 19 Occ=2.000000D+00 E=-6.472057D-01
MO Center= 1.2D-02, 2.1D-01, 2.8D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.262867 3 C s 122 -0.216888 5 C s
209 0.216019 8 N s 180 -0.154975 7 C s
267 -0.145584 10 O s 238 -0.141691 9 O s
153 -0.133079 6 C py 213 0.129182 8 N s
271 -0.128546 10 O s 211 0.127489 8 N py
Vector 20 Occ=2.000000D+00 E=-5.985760D-01
MO Center= 2.9D-01, 8.4D-01, -1.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.221350 4 C s 180 0.181525 7 C s
35 -0.173379 2 C s 122 -0.148616 5 C s
97 0.128991 4 C s 297 0.123910 11 O px
298 0.122880 11 O py 124 0.119614 5 C py
152 -0.106516 6 C px 361 0.100388 16 H s
Vector 21 Occ=2.000000D+00 E=-5.740142D-01
MO Center= -1.2D+00, 4.7D-01, 1.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.177019 8 N s 7 0.175172 1 O px
8 -0.137168 1 O py 151 -0.137310 6 C s
35 0.133027 2 C s 11 0.122922 1 O px
321 -0.122560 12 H s 3 0.120043 1 O px
93 0.118860 4 C s 238 -0.119197 9 O s
Vector 22 Occ=2.000000D+00 E=-5.274224D-01
MO Center= 5.6D-01, 5.4D-01, -7.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.226439 3 C s 130 -0.168984 5 C s
102 0.159221 4 C px 297 -0.159167 11 O px
123 0.150477 5 C px 184 0.137110 7 C s
298 -0.136978 11 O py 132 -0.123769 5 C py
180 0.120638 7 C s 209 -0.117150 8 N s
Vector 23 Occ=2.000000D+00 E=-5.080497D-01
MO Center= 1.4D-01, -5.7D-01, 7.5D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -0.200852 10 O s 267 -0.193424 10 O s
209 0.191384 8 N s 242 -0.165850 9 O s
238 -0.164167 9 O s 151 -0.154981 6 C s
297 -0.143175 11 O px 7 -0.140414 1 O px
101 -0.132832 4 C s 180 0.122019 7 C s
Vector 24 Occ=2.000000D+00 E=-4.872366D-01
MO Center= 3.4D-01, -3.4D-01, -8.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.195285 4 C s 210 0.165370 8 N px
212 0.166183 8 N pz 72 0.163113 3 C s
43 -0.143653 2 C s 241 0.129092 9 O pz
124 -0.120653 5 C py 65 0.116384 3 C px
94 -0.113788 4 C px 37 -0.110995 2 C py
Vector 25 Occ=2.000000D+00 E=-4.748579D-01
MO Center= 4.7D-01, -7.3D-01, -8.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.217839 8 N pz 72 0.182595 3 C s
211 0.144515 8 N py 208 0.142195 8 N pz
239 0.141844 9 O px 270 0.135659 10 O pz
216 0.132885 8 N pz 130 -0.128643 5 C s
242 0.118308 9 O s 238 0.116422 9 O s
Vector 26 Occ=2.000000D+00 E=-4.638718D-01
MO Center= -3.0D-01, -5.7D-01, 1.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 0.194684 10 O s 267 0.174649 10 O s
211 0.141427 8 N py 212 -0.140105 8 N pz
269 -0.124780 10 O py 36 0.115966 2 C px
7 -0.112834 1 O px 331 -0.112679 13 H s
268 -0.108423 10 O px 43 0.102564 2 C s
Vector 27 Occ=2.000000D+00 E=-4.523989D-01
MO Center= 5.9D-01, -9.1D-01, -1.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -0.214533 9 O s 210 0.203936 8 N px
238 -0.177512 9 O s 271 0.171260 10 O s
239 -0.147993 9 O px 269 -0.145162 10 O py
267 0.139761 10 O s 206 0.133050 8 N px
241 0.130653 9 O pz 65 -0.110644 3 C px
Vector 28 Occ=2.000000D+00 E=-4.186689D-01
MO Center= -2.2D-01, 1.1D+00, 5.6D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.208608 4 C py 341 0.191265 14 H s
91 0.145957 4 C py 340 0.144317 14 H s
182 0.142794 7 C py 351 -0.135300 15 H s
64 -0.114980 3 C s 122 -0.115063 5 C s
35 0.110608 2 C s 151 0.111058 6 C s
Vector 29 Occ=2.000000D+00 E=-4.036774D-01
MO Center= -5.0D-01, 5.2D-01, 5.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.179870 7 C px 152 0.165696 6 C px
177 -0.128865 7 C px 37 -0.123311 2 C py
331 0.119832 13 H s 7 -0.115606 1 O px
148 0.115959 6 C px 66 0.113641 3 C py
65 -0.097050 3 C px 122 0.093719 5 C s
Vector 30 Occ=2.000000D+00 E=-3.994346D-01
MO Center= -1.6D-01, 6.9D-01, 3.1D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.172990 5 C pz 299 0.172604 11 O pz
38 0.154750 2 C pz 9 0.146852 1 O pz
303 0.144817 11 O pz 13 0.124285 1 O pz
295 0.117273 11 O pz 96 0.114589 4 C pz
67 0.110000 3 C pz 121 0.109955 5 C pz
Vector 31 Occ=2.000000D+00 E=-3.872569D-01
MO Center= -7.8D-01, 3.9D-01, 1.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.189447 1 O py 10 -0.170300 1 O s
351 0.154369 15 H s 297 0.144215 11 O px
12 0.140241 1 O py 298 -0.135521 11 O py
6 -0.134383 1 O s 4 0.132221 1 O py
182 -0.129179 7 C py 186 -0.129334 7 C py
Vector 32 Occ=2.000000D+00 E=-3.712986D-01
MO Center= -5.8D-01, 7.7D-01, 8.8D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.239016 1 O pz 299 -0.228938 11 O pz
13 0.205509 1 O pz 303 -0.195090 11 O pz
38 0.172036 2 C pz 5 0.162813 1 O pz
295 -0.155869 11 O pz 125 -0.150246 5 C pz
34 0.110941 2 C pz 121 -0.097366 5 C pz
Vector 33 Occ=2.000000D+00 E=-3.464870D-01
MO Center= 5.5D-01, 9.3D-01, -5.9D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 0.231446 11 O py 101 -0.191311 4 C s
300 -0.177345 11 O s 302 0.176167 11 O py
72 -0.161683 3 C s 294 0.161014 11 O py
297 -0.158907 11 O px 94 -0.152974 4 C px
65 0.145511 3 C px 8 0.144301 1 O py
Vector 34 Occ=2.000000D+00 E=-3.379887D-01
MO Center= -1.4D+00, 8.4D-01, 2.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.185639 1 O py 72 -0.175952 3 C s
37 -0.169685 2 C py 10 -0.159468 1 O s
41 -0.155010 2 C py 66 0.155517 3 C py
12 0.144088 1 O py 182 0.136616 7 C py
4 0.129950 1 O py 130 0.128757 5 C s
Vector 35 Occ=2.000000D+00 E=-2.985345D-01
MO Center= -3.7D-01, 6.6D-01, 5.6D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.243542 1 O pz 299 0.240972 11 O pz
13 0.216014 1 O pz 303 0.212534 11 O pz
5 0.166134 1 O pz 295 0.164245 11 O pz
154 -0.135968 6 C pz 96 -0.119785 4 C pz
183 -0.119260 7 C pz 67 -0.116709 3 C pz
Vector 36 Occ=2.000000D+00 E=-2.754003D-01
MO Center= 1.1D+00, -2.1D+00, -1.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.311596 3 C s 241 0.262254 9 O pz
270 -0.260674 10 O pz 130 -0.250261 5 C s
217 0.237028 8 N s 245 0.228832 9 O pz
274 -0.228766 10 O pz 237 0.179171 9 O pz
266 -0.178475 10 O pz 239 0.176783 9 O px
Vector 37 Occ=2.000000D+00 E=-2.697295D-01
MO Center= -1.9D-01, 1.2D-01, 1.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.189970 3 C pz 154 -0.188079 6 C pz
96 0.185794 4 C pz 268 0.183173 10 O px
272 0.163287 10 O px 183 -0.156480 7 C pz
71 0.147552 3 C pz 158 -0.146907 6 C pz
100 0.145211 4 C pz 264 0.127195 10 O px
Vector 38 Occ=2.000000D+00 E=-2.590141D-01
MO Center= 9.8D-01, -1.8D+00, -1.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.265749 9 O py 244 0.239078 9 O py
269 0.239034 10 O py 273 0.206527 10 O py
217 -0.196487 8 N s 236 0.185866 9 O py
265 0.169167 10 O py 268 -0.124459 10 O px
272 -0.122067 10 O px 153 0.120451 6 C py
Vector 39 Occ=2.000000D+00 E=-2.379460D-01
MO Center= 9.9D-01, -1.8D+00, -2.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.307229 9 O py 244 0.282009 9 O py
268 0.218013 10 O px 236 0.211432 9 O py
272 0.189911 10 O px 264 0.151735 10 O px
270 -0.150448 10 O pz 273 -0.132205 10 O py
274 -0.128029 10 O pz 269 -0.122983 10 O py
Vector 40 Occ=2.000000D+00 E=-2.105880D-01
MO Center= -4.6D-01, 7.0D-01, 6.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.206005 1 O pz 299 -0.195728 11 O pz
13 0.193864 1 O pz 38 -0.184180 2 C pz
303 -0.184547 11 O pz 125 0.180082 5 C pz
42 -0.166185 2 C pz 129 0.162984 5 C pz
5 0.140872 1 O pz 183 -0.138535 7 C pz
Vector 41 Occ=0.000000D+00 E=-1.211485D-01
MO Center= 6.0D-01, -1.1D+00, -1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.317889 3 C s 216 -0.254127 8 N pz
212 -0.239373 8 N pz 130 -0.211654 5 C s
245 0.204346 9 O pz 274 0.196195 10 O pz
241 0.193890 9 O pz 270 0.183631 10 O pz
71 -0.166332 3 C pz 214 -0.164884 8 N px
Vector 42 Occ=0.000000D+00 E=-6.306984D-02
MO Center= -5.7D-02, 5.5D-01, 1.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.445097 4 C pz 100 0.330392 4 C pz
162 -0.327535 6 C pz 191 0.315602 7 C pz
75 -0.296541 3 C pz 187 0.279302 7 C pz
96 0.238428 4 C pz 220 0.228346 8 N pz
246 0.206993 9 O s 71 -0.204382 3 C pz
Vector 43 Occ=0.000000D+00 E=-4.103457D-02
MO Center= -3.1D-01, 1.7D+00, 2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.775054 2 C s 343 -0.773066 14 H s
333 -0.753400 13 H s 217 0.621434 8 N s
74 0.521708 3 C py 161 0.487232 6 C py
101 -0.450930 4 C s 103 0.443497 4 C py
45 0.437104 2 C py 188 0.405415 7 C s
Vector 44 Occ=0.000000D+00 E=-3.929812D-02
MO Center= -1.2D+00, 1.6D+00, -1.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.076879 2 C s 333 -0.951119 13 H s
343 -0.752821 14 H s 74 0.708471 3 C py
72 0.652492 3 C s 102 0.624425 4 C px
101 -0.503085 4 C s 161 0.496367 6 C py
323 -0.465790 12 H s 45 0.401472 2 C py
Vector 45 Occ=0.000000D+00 E=-3.466889D-02
MO Center= 1.2D-01, 2.3D+00, 8.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -1.691546 4 C s 43 1.668751 2 C s
72 1.355499 3 C s 103 -1.185788 4 C py
343 1.119570 14 H s 130 -1.093568 5 C s
74 0.985309 3 C py 73 0.954484 3 C px
102 0.835318 4 C px 333 -0.699464 13 H s
Vector 46 Occ=0.000000D+00 E=-9.168356D-03
MO Center= -3.3D-01, 2.7D+00, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.497335 4 C s 72 2.435749 3 C s
333 -1.767563 13 H s 343 -1.664342 14 H s
217 -1.093152 8 N s 43 -1.000695 2 C s
73 -0.932318 3 C px 323 0.848823 12 H s
102 0.805228 4 C px 363 0.793668 16 H s
Vector 47 Occ=0.000000D+00 E= 8.548395D-03
MO Center= -1.2D+00, -1.0D+00, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 3.573183 15 H s 43 -3.238567 2 C s
102 -3.165528 4 C px 190 3.054580 7 C py
101 2.894851 4 C s 161 -2.806347 6 C py
217 -2.548878 8 N s 132 2.120736 5 C py
45 -1.790118 2 C py 189 1.793343 7 C px
Vector 48 Occ=0.000000D+00 E= 2.163197D-02
MO Center= -9.2D-01, 5.9D-01, 1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.911486 3 C s 130 -4.185540 5 C s
333 -3.609719 13 H s 217 3.507557 8 N s
102 3.107454 4 C px 74 2.766394 3 C py
353 2.579575 15 H s 132 -2.204688 5 C py
159 -2.187421 6 C s 188 -1.845785 7 C s
Vector 49 Occ=0.000000D+00 E= 3.378576D-02
MO Center= -2.9D-01, 2.1D+00, -9.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.920025 14 H s 103 -4.616723 4 C py
333 -3.889262 13 H s 72 3.361803 3 C s
101 -3.313661 4 C s 74 3.062125 3 C py
43 2.809466 2 C s 130 -1.987596 5 C s
363 -1.702932 16 H s 73 1.658019 3 C px
Vector 50 Occ=0.000000D+00 E= 3.819891D-02
MO Center= -5.2D-01, 1.6D+00, 3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 1.203625 9 O s 72 1.008978 3 C s
162 -0.978660 6 C pz 218 -0.864455 8 N px
220 0.845781 8 N pz 275 -0.784918 10 O s
343 0.780782 14 H s 133 0.758637 5 C pz
43 0.708452 2 C s 75 0.680876 3 C pz
Vector 51 Occ=0.000000D+00 E= 5.564261D-02
MO Center= -2.2D-01, 8.4D-01, 3.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.982571 3 C s 130 -3.590795 5 C s
159 -2.628463 6 C s 160 -2.133677 6 C px
217 2.119047 8 N s 132 -2.065942 5 C py
101 2.021691 4 C s 44 -1.895067 2 C px
188 -1.818714 7 C s 161 1.713089 6 C py
Vector 52 Occ=0.000000D+00 E= 5.806289D-02
MO Center= -3.0D-01, -2.0D-01, -3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.567865 3 C s 130 -6.062329 5 C s
159 -3.864112 6 C s 102 3.748906 4 C px
132 -3.597588 5 C py 44 -3.328972 2 C px
161 3.242046 6 C py 73 3.193275 3 C px
160 -2.930999 6 C px 333 2.826331 13 H s
Vector 53 Occ=0.000000D+00 E= 6.162931D-02
MO Center= -8.2D-01, 2.1D+00, 1.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.336616 2 C s 130 2.071088 5 C s
323 -2.063047 12 H s 343 -2.012378 14 H s
102 1.998626 4 C px 188 1.914379 7 C s
45 1.872109 2 C py 73 -1.862257 3 C px
159 1.866960 6 C s 333 -1.688796 13 H s
Vector 54 Occ=0.000000D+00 E= 6.900596D-02
MO Center= 6.5D-01, 1.1D+00, -6.3D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.932047 4 C s 43 -4.810747 2 C s
44 -3.970584 2 C px 74 -3.550717 3 C py
102 -3.412257 4 C px 363 3.255745 16 H s
353 -2.915560 15 H s 73 -2.893547 3 C px
190 -2.667029 7 C py 323 -2.517337 12 H s
Vector 55 Occ=0.000000D+00 E= 7.166278D-02
MO Center= -3.4D-01, 4.6D-01, 6.0D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.686923 3 C s 102 1.641143 4 C px
132 -1.547193 5 C py 130 -1.490825 5 C s
75 -1.198047 3 C pz 101 0.864458 4 C s
343 -0.849186 14 H s 161 0.815228 6 C py
133 0.789574 5 C pz 159 -0.750931 6 C s
Vector 56 Occ=0.000000D+00 E= 8.085433D-02
MO Center= -9.5D-01, 1.5D+00, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.201558 3 C s 102 9.255527 4 C px
130 -8.614537 5 C s 132 -6.348385 5 C py
73 6.253703 3 C px 43 5.766067 2 C s
343 -5.338858 14 H s 159 -3.656580 6 C s
323 2.225346 12 H s 161 2.058526 6 C py
Vector 57 Occ=0.000000D+00 E= 9.246820D-02
MO Center= -9.0D-01, 2.4D+00, 6.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 -6.164066 13 H s 101 5.870415 4 C s
73 -4.669783 3 C px 161 4.408648 6 C py
43 -4.080074 2 C s 74 3.382440 3 C py
217 3.316781 8 N s 130 3.173048 5 C s
103 2.885333 4 C py 45 -2.402943 2 C py
Vector 58 Occ=0.000000D+00 E= 9.445056D-02
MO Center= -2.5D-01, 7.3D-01, 3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.020371 2 C s 102 9.834812 4 C px
101 -9.319274 4 C s 72 8.786704 3 C s
73 8.476736 3 C px 130 -7.727155 5 C s
132 -5.127153 5 C py 343 -4.495210 14 H s
74 3.490195 3 C py 45 3.123577 2 C py
Vector 59 Occ=0.000000D+00 E= 9.813063D-02
MO Center= -6.6D-01, 7.2D-01, -1.9D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.723256 2 C pz 217 2.450721 8 N s
43 -2.222104 2 C s 133 -2.083126 5 C pz
72 -1.885162 3 C s 101 1.844885 4 C s
191 -1.831692 7 C pz 162 1.800289 6 C pz
102 -1.745345 4 C px 74 -1.565452 3 C py
Vector 60 Occ=0.000000D+00 E= 1.030774D-01
MO Center= 3.4D-01, 8.5D-01, -1.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.211830 4 C s 217 8.054947 8 N s
131 6.342069 5 C px 72 6.269363 3 C s
43 -5.366784 2 C s 74 -5.304540 3 C py
44 -5.234272 2 C px 159 -5.082419 6 C s
333 4.607193 13 H s 130 -4.478340 5 C s
Vector 61 Occ=0.000000D+00 E= 1.069097D-01
MO Center= -4.4D-01, -2.0D-02, 3.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.280514 3 C s 101 9.018332 4 C s
130 -7.502197 5 C s 132 -6.371154 5 C py
43 -5.233719 2 C s 45 -5.055176 2 C py
159 -4.837971 6 C s 103 -4.261147 4 C py
74 -4.196086 3 C py 333 3.910939 13 H s
Vector 62 Occ=0.000000D+00 E= 1.136680D-01
MO Center= -3.3D-02, 4.9D-01, -1.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.639974 3 C s 101 5.143785 4 C s
43 -4.277558 2 C s 45 -3.928965 2 C py
130 -3.846089 5 C s 133 -3.395616 5 C pz
132 -2.433173 5 C py 73 -2.217636 3 C px
104 2.198570 4 C pz 103 -2.180247 4 C py
Vector 63 Occ=0.000000D+00 E= 1.152918D-01
MO Center= -4.1D-01, 4.6D-01, 9.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.151365 2 C s 162 3.144548 6 C pz
101 -2.809674 4 C s 75 2.778844 3 C pz
73 2.458153 3 C px 104 -2.172559 4 C pz
46 -2.158449 2 C pz 102 1.976372 4 C px
45 1.705126 2 C py 130 -1.527973 5 C s
Vector 64 Occ=0.000000D+00 E= 1.206474D-01
MO Center= -7.8D-01, 1.0D+00, 9.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.407071 4 C s 72 17.161309 3 C s
43 -15.561971 2 C s 45 -11.107888 2 C py
103 -10.792392 4 C py 130 -9.841169 5 C s
343 7.753924 14 H s 188 -7.673550 7 C s
73 -7.454187 3 C px 159 -6.992769 6 C s
Vector 65 Occ=0.000000D+00 E= 1.232645D-01
MO Center= -1.1D+00, -1.1D-01, 1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -23.504846 4 C s 43 22.984021 2 C s
73 12.277329 3 C px 45 10.740371 2 C py
74 8.207316 3 C py 190 -8.112962 7 C py
353 -7.942214 15 H s 217 7.100751 8 N s
102 6.124840 4 C px 188 6.048329 7 C s
Vector 66 Occ=0.000000D+00 E= 1.308312D-01
MO Center= 7.1D-02, 7.9D-01, -4.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.038311 4 C s 72 17.244601 3 C s
130 -12.111291 5 C s 43 -11.907449 2 C s
132 -11.386778 5 C py 159 -8.462315 6 C s
74 -7.566444 3 C py 188 -5.835796 7 C s
102 5.724160 4 C px 45 -4.270443 2 C py
Vector 67 Occ=0.000000D+00 E= 1.431758D-01
MO Center= 1.9D-01, 3.0D-01, 1.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.405663 3 C s 102 14.171328 4 C px
130 -10.991248 5 C s 132 -9.887416 5 C py
131 -8.625909 5 C px 343 -7.891962 14 H s
189 -5.411343 7 C px 353 -5.146540 15 H s
190 -4.851019 7 C py 73 4.189908 3 C px
Vector 68 Occ=0.000000D+00 E= 1.476301D-01
MO Center= 5.5D-02, 2.0D-01, 1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.240045 3 C s 132 -10.094946 5 C py
130 -9.174057 5 C s 162 -8.029637 6 C pz
101 7.283518 4 C s 275 -6.444259 10 O s
159 -5.869091 6 C s 246 5.618434 9 O s
102 5.210767 4 C px 220 5.177174 8 N pz
Vector 69 Occ=0.000000D+00 E= 1.588838D-01
MO Center= -1.9D-01, 8.4D-02, 5.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.348332 3 C s 130 -16.174485 5 C s
132 -13.437497 5 C py 102 12.596683 4 C px
159 -8.797390 6 C s 73 5.466724 3 C px
75 -5.375422 3 C pz 46 5.281054 2 C pz
188 -5.264531 7 C s 133 -5.068509 5 C pz
Vector 70 Occ=0.000000D+00 E= 1.647097D-01
MO Center= -3.2D-01, 4.8D-01, -9.4D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 35.763430 3 C s 130 -24.958740 5 C s
102 19.076250 4 C px 132 -17.503225 5 C py
159 -13.093392 6 C s 217 10.743975 8 N s
103 -7.850770 4 C py 188 -7.317075 7 C s
101 6.924354 4 C s 161 6.741171 6 C py
Vector 71 Occ=0.000000D+00 E= 1.689301D-01
MO Center= -4.3D-01, 3.6D-01, -1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.350016 3 C s 130 -23.988638 5 C s
102 17.331389 4 C px 132 -16.208632 5 C py
73 12.811786 3 C px 159 -12.783737 6 C s
44 -9.920713 2 C px 160 -9.574684 6 C px
103 -7.917260 4 C py 189 7.423699 7 C px
Vector 72 Occ=0.000000D+00 E= 1.727143D-01
MO Center= -5.7D-02, -1.7D-01, -1.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.418435 3 C s 43 22.122453 2 C s
73 18.805712 3 C px 130 -17.767516 5 C s
101 -16.166539 4 C s 102 15.015556 4 C px
217 -14.946408 8 N s 103 -9.428274 4 C py
132 -8.145260 5 C py 45 7.665324 2 C py
Vector 73 Occ=0.000000D+00 E= 1.791832D-01
MO Center= -7.9D-01, 7.4D-01, 4.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.862497 3 C s 130 -22.744171 5 C s
101 18.556725 4 C s 132 -16.413494 5 C py
159 -14.041983 6 C s 102 10.860071 4 C px
188 -10.880082 7 C s 43 -10.311053 2 C s
44 -10.285590 2 C px 217 9.132409 8 N s
Vector 74 Occ=0.000000D+00 E= 1.851419D-01
MO Center= -1.5D-01, 4.8D-01, -7.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.595503 4 C s 43 -16.316647 2 C s
73 -14.818611 3 C px 217 -12.158650 8 N s
130 11.236532 5 C s 72 -9.179571 3 C s
102 -8.402872 4 C px 161 -8.377269 6 C py
160 6.848458 6 C px 132 6.737007 5 C py
Vector 75 Occ=0.000000D+00 E= 1.867935D-01
MO Center= -3.5D-02, 3.0D-01, 2.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 59.750741 4 C s 43 -49.332215 2 C s
45 -26.056933 2 C py 73 -23.672404 3 C px
72 20.705796 3 C s 74 -15.252213 3 C py
102 -14.082705 4 C px 159 -11.181120 6 C s
188 -11.159821 7 C s 131 10.640665 5 C px
Vector 76 Occ=0.000000D+00 E= 1.982782D-01
MO Center= 1.8D-01, 1.1D-01, -3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.420154 2 C s 217 -10.368099 8 N s
101 -9.656331 4 C s 102 9.525953 4 C px
73 8.369613 3 C px 72 7.079713 3 C s
161 -6.348956 6 C py 130 -5.745684 5 C s
74 4.533163 3 C py 275 4.292519 10 O s
Vector 77 Occ=0.000000D+00 E= 2.073924D-01
MO Center= -2.1D-01, -1.7D-01, 1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.384766 4 C s 43 -16.561183 2 C s
72 9.824294 3 C s 74 -9.380158 3 C py
45 -7.663076 2 C py 130 -6.544486 5 C s
159 -6.417810 6 C s 188 -5.846656 7 C s
73 -5.243979 3 C px 44 -4.717486 2 C px
Vector 78 Occ=0.000000D+00 E= 2.092019D-01
MO Center= 5.5D-01, -2.5D-02, 2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.558960 3 C s 130 -15.298830 5 C s
217 -13.596246 8 N s 132 -10.812466 5 C py
102 10.230388 4 C px 103 -8.924285 4 C py
159 -5.999106 6 C s 161 -5.689899 6 C py
188 -4.717819 7 C s 160 4.213213 6 C px
Vector 79 Occ=0.000000D+00 E= 2.182995D-01
MO Center= 1.6D-01, 6.1D-01, 2.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 44.874702 3 C s 130 -32.799379 5 C s
102 26.435387 4 C px 43 17.535189 2 C s
132 -17.272046 5 C py 103 -15.224988 4 C py
73 14.957398 3 C px 159 -13.984229 6 C s
74 12.585955 3 C py 101 -9.228639 4 C s
Vector 80 Occ=0.000000D+00 E= 2.294854D-01
MO Center= -7.3D-01, 5.1D-02, 2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.570044 4 C s 43 -15.340183 2 C s
72 12.858615 3 C s 132 -10.792509 5 C py
73 -8.709363 3 C px 189 7.949471 7 C px
45 -6.518843 2 C py 44 -5.931386 2 C px
74 -5.713610 3 C py 161 5.643097 6 C py
Vector 81 Occ=0.000000D+00 E= 2.394658D-01
MO Center= -9.1D-01, 6.2D-01, 1.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 20.398782 4 C px 72 19.602760 3 C s
43 18.735421 2 C s 130 -17.027967 5 C s
73 16.294739 3 C px 132 -12.859936 5 C py
101 -11.475014 4 C s 343 -6.658490 14 H s
217 -6.055432 8 N s 45 5.744048 2 C py
Vector 82 Occ=0.000000D+00 E= 2.478245D-01
MO Center= -5.2D-01, -3.0D-01, -5.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.633394 3 C s 160 -10.237530 6 C px
103 -9.699252 4 C py 130 -8.965504 5 C s
43 8.876000 2 C s 74 8.631299 3 C py
190 -8.452563 7 C py 218 8.191377 8 N px
44 -7.994161 2 C px 246 -6.824266 9 O s
Vector 83 Occ=0.000000D+00 E= 2.481112D-01
MO Center= -6.0D-01, 4.6D-02, 2.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 37.172761 3 C s 43 36.008894 2 C s
102 29.303490 4 C px 130 -27.839348 5 C s
101 -27.631390 4 C s 73 27.003568 3 C px
132 -19.105761 5 C py 103 -13.671058 4 C py
74 12.130198 3 C py 45 10.532670 2 C py
Vector 84 Occ=0.000000D+00 E= 2.545593D-01
MO Center= -2.4D-01, 8.4D-01, -2.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.839497 2 C s 102 25.831147 4 C px
73 25.278595 3 C px 72 24.295097 3 C s
101 -23.846578 4 C s 130 -22.987179 5 C s
132 -10.324995 5 C py 45 9.865889 2 C py
103 -7.229415 4 C py 74 6.623536 3 C py
Vector 85 Occ=0.000000D+00 E= 2.605707D-01
MO Center= -1.8D-02, 4.5D-01, -1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 55.254610 3 C s 130 -36.106551 5 C s
101 30.856594 4 C s 132 -29.668455 5 C py
159 -21.171187 6 C s 102 21.054751 4 C px
45 -14.855355 2 C py 188 -14.373082 7 C s
43 -13.783477 2 C s 160 -10.427509 6 C px
Vector 86 Occ=0.000000D+00 E= 2.705246D-01
MO Center= 9.2D-01, 3.6D-01, -3.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 6.120880 5 C pz 162 -4.902953 6 C pz
72 4.661678 3 C s 217 4.040604 8 N s
130 -3.955031 5 C s 44 3.898550 2 C px
46 -3.830869 2 C pz 104 -3.682015 4 C pz
191 3.403682 7 C pz 102 3.286991 4 C px
Vector 87 Occ=0.000000D+00 E= 2.731152D-01
MO Center= 1.1D+00, -6.6D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -26.489449 4 C s 43 26.139477 2 C s
102 19.107585 4 C px 73 18.569851 3 C px
130 -16.950117 5 C s 72 16.809935 3 C s
217 10.356581 8 N s 74 9.382460 3 C py
45 8.766351 2 C py 103 -8.771989 4 C py
Vector 88 Occ=0.000000D+00 E= 2.864375D-01
MO Center= 1.9D-01, -5.7D-01, 3.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -13.276123 4 C s 43 12.682500 2 C s
74 11.268972 3 C py 102 7.032491 4 C px
219 -6.838394 8 N py 217 -6.617894 8 N s
162 -5.972442 6 C pz 246 5.867726 9 O s
333 -5.228917 13 H s 220 5.157939 8 N pz
Vector 89 Occ=0.000000D+00 E= 2.909388D-01
MO Center= 1.5D-01, 6.6D-01, -4.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 12.591344 4 C py 343 -8.548868 14 H s
102 6.357360 4 C px 161 5.822576 6 C py
44 5.205211 2 C px 188 5.016804 7 C s
72 -4.879443 3 C s 162 4.865291 6 C pz
97 4.491183 4 C s 43 4.438299 2 C s
Vector 90 Occ=0.000000D+00 E= 2.966179D-01
MO Center= -5.4D-02, 7.4D-02, -1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 9.978495 7 C py 103 -9.554648 4 C py
45 -8.964341 2 C py 72 8.369390 3 C s
74 8.168709 3 C py 161 -6.498912 6 C py
333 -5.812972 13 H s 43 -5.746051 2 C s
131 5.615858 5 C px 343 5.030612 14 H s
Vector 91 Occ=0.000000D+00 E= 2.979027D-01
MO Center= -5.3D-01, 3.4D-01, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.251748 4 C s 43 -26.093804 2 C s
72 25.399269 3 C s 45 -17.690828 2 C py
130 -16.963103 5 C s 132 -13.040975 5 C py
159 -12.509557 6 C s 188 -11.803854 7 C s
189 7.963031 7 C px 73 -6.823607 3 C px
Vector 92 Occ=0.000000D+00 E= 3.081774D-01
MO Center= 3.8D-01, -6.5D-01, -2.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.379353 2 C s 101 -17.803624 4 C s
73 16.325296 3 C px 72 15.797450 3 C s
102 15.768872 4 C px 130 -11.525159 5 C s
132 -10.006064 5 C py 190 -9.921773 7 C py
45 9.133883 2 C py 103 -7.505328 4 C py
Vector 93 Occ=0.000000D+00 E= 3.149591D-01
MO Center= 8.5D-02, -1.4D-01, -8.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.378335 3 C s 130 -23.051331 5 C s
101 22.787061 4 C s 132 -16.702743 5 C py
159 -15.791629 6 C s 160 -14.512331 6 C px
74 -12.040965 3 C py 189 12.062654 7 C px
43 -11.761070 2 C s 44 -10.117620 2 C px
Vector 94 Occ=0.000000D+00 E= 3.211287D-01
MO Center= -1.1D-02, -4.5D-01, -5.8D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -19.578519 4 C s 43 18.888747 2 C s
45 11.057215 2 C py 73 11.002464 3 C px
102 6.730195 4 C px 103 5.169633 4 C py
14 -5.120636 1 O s 353 4.301396 15 H s
343 -3.915305 14 H s 97 3.872627 4 C s
Vector 95 Occ=0.000000D+00 E= 3.271397D-01
MO Center= 1.4D+00, -3.9D-01, -1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.983365 3 C s 132 -19.338331 5 C py
130 -17.416342 5 C s 102 12.863984 4 C px
159 -10.777914 6 C s 161 10.000732 6 C py
73 9.502402 3 C px 304 -7.224246 11 O s
190 -6.922640 7 C py 131 6.783912 5 C px
Vector 96 Occ=0.000000D+00 E= 3.303517D-01
MO Center= -1.1D+00, -4.7D-01, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.026023 1 O s 72 6.441257 3 C s
43 -5.871324 2 C s 101 5.708655 4 C s
219 -5.463335 8 N py 132 -5.360487 5 C py
130 -5.301474 5 C s 155 4.355475 6 C s
159 -3.769161 6 C s 304 3.258353 11 O s
Vector 97 Occ=0.000000D+00 E= 3.480465D-01
MO Center= 3.1D-01, -2.5D-01, 2.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.736153 2 C s 101 -21.540762 4 C s
102 17.316378 4 C px 73 12.554557 3 C px
189 -10.968907 7 C px 131 -10.579899 5 C px
72 10.279741 3 C s 160 9.905003 6 C px
130 -9.387073 5 C s 45 8.372551 2 C py
Vector 98 Occ=0.000000D+00 E= 3.506607D-01
MO Center= -2.6D-01, -8.9D-01, 3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 37.248722 3 C s 101 32.455478 4 C s
130 -23.526519 5 C s 43 -21.229919 2 C s
132 -16.612175 5 C py 159 -15.831171 6 C s
45 -14.514513 2 C py 188 -11.270512 7 C s
103 -9.057071 4 C py 74 -6.823641 3 C py
Vector 99 Occ=0.000000D+00 E= 3.552122D-01
MO Center= -3.1D-01, -4.8D-01, 3.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 41.502959 3 C s 130 -28.126103 5 C s
132 -22.503218 5 C py 101 19.601758 4 C s
102 16.981417 4 C px 159 -15.303793 6 C s
189 13.380602 7 C px 160 -11.723531 6 C px
188 -9.559230 7 C s 44 -8.903354 2 C px
Vector 100 Occ=0.000000D+00 E= 3.632996D-01
MO Center= 1.4D+00, -8.2D-01, -3.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.971434 2 C s 101 -14.989251 4 C s
73 10.227484 3 C px 102 9.542460 4 C px
217 -8.074091 8 N s 45 7.548371 2 C py
218 -6.125130 8 N px 72 5.325159 3 C s
306 -5.105377 11 O py 74 4.900321 3 C py
Vector 101 Occ=0.000000D+00 E= 3.858432D-01
MO Center= 6.9D-01, 2.0D-01, -2.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 24.982105 3 C s 43 23.964575 2 C s
130 -21.177883 5 C s 102 19.785767 4 C px
101 -19.386812 4 C s 73 19.116097 3 C px
217 -12.391879 8 N s 132 -11.479283 5 C py
103 -10.010135 4 C py 304 10.018203 11 O s
Vector 102 Occ=0.000000D+00 E= 3.874514D-01
MO Center= -6.6D-01, -2.9D-01, 7.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 27.751485 3 C s 217 23.082981 8 N s
130 -20.694859 5 C s 160 -16.631137 6 C px
73 15.362611 3 C px 44 -15.272428 2 C px
132 -14.076290 5 C py 189 13.859484 7 C px
102 13.400633 4 C px 161 12.909397 6 C py
Vector 103 Occ=0.000000D+00 E= 4.103178D-01
MO Center= -2.0D-01, 1.2D+00, 9.3D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.610861 3 C s 101 18.137702 4 C s
217 15.543741 8 N s 43 -13.001395 2 C s
130 -11.339788 5 C s 132 -10.384681 5 C py
159 -8.056578 6 C s 275 -8.015524 10 O s
45 -7.730006 2 C py 188 -6.750943 7 C s
Vector 104 Occ=0.000000D+00 E= 4.298661D-01
MO Center= 1.0D-02, 3.6D-01, -3.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 28.013155 8 N s 161 12.793528 6 C py
160 -10.880454 6 C px 246 -10.853838 9 O s
159 -7.703170 6 C s 130 -7.636881 5 C s
72 7.126719 3 C s 184 -6.981447 7 C s
275 -6.946502 10 O s 132 -6.592889 5 C py
Vector 105 Occ=0.000000D+00 E= 4.332037D-01
MO Center= -8.8D-01, 9.6D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.995553 3 C s 101 8.739615 4 C s
43 -8.504268 2 C s 45 -7.767098 2 C py
44 7.589433 2 C px 130 -7.488346 5 C s
73 -7.111309 3 C px 68 -7.056648 3 C s
103 -7.010568 4 C py 14 6.358336 1 O s
Vector 106 Occ=0.000000D+00 E= 4.394921D-01
MO Center= -3.4D-01, 1.0D+00, 1.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.046137 8 N s 246 -6.763701 9 O s
160 -6.533380 6 C px 161 5.887983 6 C py
190 -4.873755 7 C py 218 4.861166 8 N px
101 4.747683 4 C s 44 -4.011288 2 C px
189 3.818003 7 C px 72 3.542076 3 C s
Vector 107 Occ=0.000000D+00 E= 4.460213D-01
MO Center= -3.7D-01, 8.6D-01, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 8.416824 11 O s 101 8.213182 4 C s
184 7.547503 7 C s 246 7.519645 9 O s
74 -7.127937 3 C py 97 -6.743952 4 C s
72 6.416302 3 C s 43 -6.308062 2 C s
130 -6.261567 5 C s 188 -6.095940 7 C s
Vector 108 Occ=0.000000D+00 E= 4.651917D-01
MO Center= 4.4D-01, 4.4D-01, -6.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.898589 4 C s 43 -14.189857 2 C s
72 13.419252 3 C s 217 8.412675 8 N s
45 -8.157361 2 C py 132 -8.027902 5 C py
130 -6.867506 5 C s 159 -6.038032 6 C s
73 -5.936528 3 C px 161 4.873833 6 C py
Vector 109 Occ=0.000000D+00 E= 4.688690D-01
MO Center= 5.0D-03, -2.8D-01, 3.2D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -16.322526 10 O s 246 14.931508 9 O s
72 12.682868 3 C s 218 -10.084922 8 N px
220 8.155399 8 N pz 132 -7.866908 5 C py
130 -5.910511 5 C s 219 -5.913021 8 N py
102 5.255258 4 C px 184 -4.775644 7 C s
Vector 110 Occ=0.000000D+00 E= 4.706122D-01
MO Center= 1.8D-01, 1.2D-01, 7.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 17.031087 9 O s 275 -15.294501 10 O s
218 -12.248325 8 N px 220 9.065961 8 N pz
162 -5.485554 6 C pz 219 -5.480928 8 N py
189 -5.405980 7 C px 72 5.099777 3 C s
160 4.170054 6 C px 44 3.837498 2 C px
Vector 111 Occ=0.000000D+00 E= 4.880768D-01
MO Center= -1.2D+00, 8.2D-01, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.482768 3 C s 130 -23.312621 5 C s
102 17.505458 4 C px 132 -17.040861 5 C py
159 -11.166835 6 C s 73 11.107933 3 C px
44 -7.016804 2 C px 188 -6.837066 7 C s
101 6.784360 4 C s 14 -6.736447 1 O s
Vector 112 Occ=0.000000D+00 E= 4.974193D-01
MO Center= -3.3D-01, 2.8D-01, -1.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.837638 3 C s 101 13.172043 4 C s
130 -9.941399 5 C s 43 -9.133638 2 C s
132 -8.702713 5 C py 155 -8.179816 6 C s
159 -6.591993 6 C s 188 -5.455606 7 C s
45 -5.220408 2 C py 189 4.746772 7 C px
Vector 113 Occ=0.000000D+00 E= 5.043760D-01
MO Center= -1.9D-01, 9.5D-01, 1.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.589919 3 C s 101 10.466338 4 C s
217 9.392948 8 N s 130 -8.899695 5 C s
132 -8.741597 5 C py 43 -7.933359 2 C s
159 -7.345653 6 C s 155 -7.272904 6 C s
161 5.937307 6 C py 188 -5.704920 7 C s
Vector 114 Occ=0.000000D+00 E= 5.122050D-01
MO Center= -2.8D-01, 9.0D-01, 2.0D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.021347 2 C s 101 -11.070662 4 C s
102 7.218996 4 C px 73 6.827209 3 C px
39 6.593882 2 C s 72 6.451669 3 C s
126 -5.855945 5 C s 74 5.630838 3 C py
45 5.110552 2 C py 130 -4.960623 5 C s
Vector 115 Occ=0.000000D+00 E= 5.171835D-01
MO Center= 6.2D-01, 9.8D-01, 4.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.578899 2 C s 101 -29.694117 4 C s
73 15.910659 3 C px 102 13.528988 4 C px
45 12.530925 2 C py 74 11.275902 3 C py
126 -7.926880 5 C s 155 6.623309 6 C s
39 6.524786 2 C s 103 -6.171986 4 C py
Vector 116 Occ=0.000000D+00 E= 5.241694D-01
MO Center= -1.5D+00, 7.0D-01, 1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.526962 3 C s 130 -25.925050 5 C s
102 21.113735 4 C px 132 -17.190852 5 C py
73 16.657470 3 C px 43 14.886078 2 C s
159 -11.334626 6 C s 103 -9.296575 4 C py
101 -9.121632 4 C s 126 -7.386457 5 C s
Vector 117 Occ=0.000000D+00 E= 5.405329D-01
MO Center= -5.3D-01, 7.0D-01, 8.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.060223 3 C s 130 -24.069749 5 C s
102 16.590593 4 C px 73 14.991229 3 C px
132 -14.590268 5 C py 159 -11.756079 6 C s
43 11.121291 2 C s 103 -8.513668 4 C py
126 8.530273 5 C s 68 -7.293801 3 C s
Vector 118 Occ=0.000000D+00 E= 5.473939D-01
MO Center= -8.1D-01, 1.0D+00, 1.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 10.781058 4 C px 43 8.145233 2 C s
72 8.092431 3 C s 132 -7.508947 5 C py
130 -6.415534 5 C s 161 5.929674 6 C py
39 -5.559071 2 C s 101 -5.331713 4 C s
73 4.502771 3 C px 343 -4.140489 14 H s
Vector 119 Occ=0.000000D+00 E= 5.537099D-01
MO Center= -9.3D-02, 1.1D+00, -2.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 12.949319 4 C px 43 11.044148 2 C s
72 8.462685 3 C s 132 -8.115119 5 C py
101 -8.027467 4 C s 217 7.592021 8 N s
130 -7.104033 5 C s 161 6.578245 6 C py
39 -5.667771 2 C s 73 5.639520 3 C px
Vector 120 Occ=0.000000D+00 E= 5.675904D-01
MO Center= -4.0D-01, 1.2D+00, 2.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.647343 8 N s 101 -4.412493 4 C s
155 -4.389518 6 C s 43 4.011418 2 C s
161 3.697817 6 C py 97 3.671184 4 C s
246 -3.159315 9 O s 45 2.880498 2 C py
103 2.711072 4 C py 104 -2.363867 4 C pz
Vector 121 Occ=0.000000D+00 E= 5.798025D-01
MO Center= -3.1D-01, 4.5D-01, 1.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.142328 8 N s 68 7.383074 3 C s
39 -6.419497 2 C s 246 -5.450734 9 O s
161 4.986785 6 C py 74 3.477468 3 C py
101 -3.014563 4 C s 160 -2.717468 6 C px
185 -2.313610 7 C px 332 -2.154797 13 H s
Vector 122 Occ=0.000000D+00 E= 5.910386D-01
MO Center= -1.3D-01, 1.5D+00, 8.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.830172 4 C s 74 -10.919365 3 C py
43 -10.501167 2 C s 103 9.211903 4 C py
68 -8.729613 3 C s 132 -7.856319 5 C py
97 7.664240 4 C s 126 -6.318084 5 C s
342 -5.919285 14 H s 39 5.182284 2 C s
Vector 123 Occ=0.000000D+00 E= 5.936469D-01
MO Center= -4.7D-01, 7.8D-01, -5.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -15.888874 4 C s 43 15.771378 2 C s
73 12.951468 3 C px 45 8.823476 2 C py
190 -7.246390 7 C py 184 6.393583 7 C s
102 5.698562 4 C px 68 -5.608285 3 C s
130 -4.763719 5 C s 352 -4.510787 15 H s
Vector 124 Occ=0.000000D+00 E= 6.067911D-01
MO Center= -6.1D-01, 8.9D-01, 2.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -22.189443 4 C s 43 21.699597 2 C s
73 13.047296 3 C px 45 12.291097 2 C py
97 11.169695 4 C s 102 8.717647 4 C px
184 8.634448 7 C s 189 -7.403747 7 C px
68 -6.394967 3 C s 190 -5.244188 7 C py
Vector 125 Occ=0.000000D+00 E= 6.173318D-01
MO Center= -5.4D-01, 1.3D+00, 4.4D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.348013 3 C s 102 15.685870 4 C px
43 14.673987 2 C s 130 -13.296009 5 C s
97 13.022912 4 C s 101 -11.440816 4 C s
74 9.585972 3 C py 132 -8.545364 5 C py
73 7.468644 3 C px 190 5.674457 7 C py
Vector 126 Occ=0.000000D+00 E= 6.245417D-01
MO Center= -4.5D-01, 9.1D-01, 7.1D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.265012 2 C s 126 10.236061 5 C s
217 8.087431 8 N s 155 -7.041318 6 C s
43 5.541125 2 C s 101 -5.256119 4 C s
246 -5.106013 9 O s 68 -4.473519 3 C s
304 -4.169396 11 O s 14 -3.226803 1 O s
Vector 127 Occ=0.000000D+00 E= 6.265221D-01
MO Center= -5.3D-01, 8.7D-01, -8.0D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.581300 5 C s 39 11.163324 2 C s
72 8.021834 3 C s 68 -7.929269 3 C s
155 -7.864724 6 C s 217 7.263320 8 N s
43 6.585986 2 C s 101 -5.331657 4 C s
102 5.355273 4 C px 130 -5.319492 5 C s
Vector 128 Occ=0.000000D+00 E= 6.438616D-01
MO Center= -2.7D-01, 6.5D-01, 7.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.287532 2 C s 101 -8.956848 4 C s
39 8.168726 2 C s 45 8.083326 2 C py
103 7.629151 4 C py 190 -6.580144 7 C py
102 6.541569 4 C px 161 6.210376 6 C py
131 -5.765828 5 C px 68 5.573811 3 C s
Vector 129 Occ=0.000000D+00 E= 6.453420D-01
MO Center= -8.0D-01, 2.6D-01, -8.0D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.890144 6 C s 184 5.072188 7 C s
217 -4.157265 8 N s 97 -3.636247 4 C s
213 -3.652794 8 N s 68 -3.611157 3 C s
185 -3.372880 7 C px 128 3.352738 5 C py
41 3.099869 2 C py 39 -2.833375 2 C s
Vector 130 Occ=0.000000D+00 E= 6.690510D-01
MO Center= -5.4D-01, 1.4D-01, 1.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.211190 6 C s 217 -7.951477 8 N s
72 -7.442029 3 C s 39 -6.085316 2 C s
130 5.143915 5 C s 132 4.913041 5 C py
102 -4.631530 4 C px 161 -4.163907 6 C py
275 4.161590 10 O s 185 -3.484437 7 C px
Vector 131 Occ=0.000000D+00 E= 6.867331D-01
MO Center= 1.3D+00, 1.9D-01, -7.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.688112 8 N s 217 -4.897846 8 N s
101 3.481442 4 C s 161 -3.336796 6 C py
126 3.089651 5 C s 97 -3.006901 4 C s
184 -2.422853 7 C s 72 2.133107 3 C s
209 -1.860684 8 N s 43 -1.760341 2 C s
Vector 132 Occ=0.000000D+00 E= 6.896990D-01
MO Center= 1.4D-01, 6.8D-01, 3.0D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.914531 5 C s 43 -12.490862 2 C s
97 -12.259988 4 C s 72 -11.753685 3 C s
68 11.592593 3 C s 101 10.748484 4 C s
102 -8.376902 4 C px 130 8.306273 5 C s
73 -7.930475 3 C px 39 -7.391017 2 C s
Vector 133 Occ=0.000000D+00 E= 7.071506D-01
MO Center= -3.1D-01, 5.2D-01, 3.2D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.252055 7 C s 155 -10.206479 6 C s
39 -10.089839 2 C s 72 8.622574 3 C s
130 -7.421134 5 C s 101 6.661984 4 C s
132 -5.093869 5 C py 43 -4.925155 2 C s
217 4.718844 8 N s 97 -4.517447 4 C s
Vector 134 Occ=0.000000D+00 E= 7.157001D-01
MO Center= -2.6D-01, -5.2D-01, -1.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.734143 6 C s 184 -9.232328 7 C s
213 7.929473 8 N s 39 7.669937 2 C s
101 6.848917 4 C s 217 -5.031924 8 N s
43 -4.577028 2 C s 73 -3.802961 3 C px
185 -3.515047 7 C px 68 -3.378325 3 C s
Vector 135 Occ=0.000000D+00 E= 7.330253D-01
MO Center= -5.8D-01, 5.8D-01, 6.2D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.182289 4 C s 43 -2.503068 2 C s
73 -1.643138 3 C px 39 1.455221 2 C s
45 -1.424150 2 C py 187 1.370408 7 C pz
275 -1.322237 10 O s 158 -1.245310 6 C pz
246 1.234982 9 O s 220 1.147783 8 N pz
Vector 136 Occ=0.000000D+00 E= 7.441855D-01
MO Center= -1.1D+00, 8.7D-01, 3.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.564725 4 C s 184 -7.139095 7 C s
43 -6.506587 2 C s 155 5.802541 6 C s
39 5.224369 2 C s 45 -3.396036 2 C py
73 -3.409258 3 C px 185 -2.863374 7 C px
74 -2.763140 3 C py 102 -2.611192 4 C px
Vector 137 Occ=0.000000D+00 E= 7.628814D-01
MO Center= -1.2D-01, 1.8D-01, 5.5D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.540294 7 C s 39 6.971621 2 C s
213 -5.378631 8 N s 155 4.922661 6 C s
101 4.373378 4 C s 43 -4.032389 2 C s
156 -3.655896 6 C px 74 -3.057943 3 C py
128 -3.025704 5 C py 14 -2.883642 1 O s
Vector 138 Occ=0.000000D+00 E= 7.770374D-01
MO Center= -6.5D-01, 1.3D+00, 1.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.231884 2 C py 128 -8.769198 5 C py
69 8.180410 3 C px 184 7.350615 7 C s
98 6.780663 4 C px 68 -6.386886 3 C s
185 -6.253668 7 C px 70 6.065273 3 C py
99 -5.891914 4 C py 101 5.466733 4 C s
Vector 139 Occ=0.000000D+00 E= 7.897571D-01
MO Center= 5.9D-02, 6.3D-01, -3.8D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.288020 7 C s 72 -7.646010 3 C s
41 7.194104 2 C py 132 5.356486 5 C py
155 -5.358942 6 C s 157 -5.261867 6 C py
102 -4.972366 4 C px 130 4.821754 5 C s
126 4.406953 5 C s 69 4.110200 3 C px
Vector 140 Occ=0.000000D+00 E= 8.029536D-01
MO Center= 2.9D-01, 3.5D-01, 2.4D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.905942 3 C s 130 -9.882284 5 C s
102 7.132452 4 C px 68 -6.963612 3 C s
132 -6.930378 5 C py 155 5.430058 6 C s
101 5.272802 4 C s 159 -5.104280 6 C s
103 -4.207775 4 C py 14 4.134844 1 O s
Vector 141 Occ=0.000000D+00 E= 8.118438D-01
MO Center= 3.0D-02, -6.1D-01, -1.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -7.066103 8 N s 72 6.596554 3 C s
126 5.686496 5 C s 155 5.011751 6 C s
41 4.628486 2 C py 102 4.406858 4 C px
130 -4.413612 5 C s 184 4.358472 7 C s
68 -4.202157 3 C s 132 -3.977987 5 C py
Vector 142 Occ=0.000000D+00 E= 8.260127D-01
MO Center= 2.2D-01, -2.6D-01, 3.9D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.900817 5 C s 157 -6.888154 6 C py
213 -6.309802 8 N s 72 -5.945630 3 C s
217 5.955076 8 N s 102 -5.837674 4 C px
132 5.446840 5 C py 41 5.023857 2 C py
39 -4.785943 2 C s 189 4.450350 7 C px
Vector 143 Occ=0.000000D+00 E= 8.541561D-01
MO Center= 1.5D-01, 1.7D-01, -1.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.663794 7 C s 156 11.401281 6 C px
128 8.997168 5 C py 97 -8.035444 4 C s
213 -6.904737 8 N s 185 5.930632 7 C px
72 -5.379838 3 C s 40 -4.915849 2 C px
98 -4.333050 4 C px 101 -4.304676 4 C s
Vector 144 Occ=0.000000D+00 E= 8.688789D-01
MO Center= 1.7D-01, 2.1D-01, -4.1D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.662685 3 C s 130 -11.331086 5 C s
132 -9.180395 5 C py 101 7.282947 4 C s
159 -6.594213 6 C s 102 6.107360 4 C px
217 5.236245 8 N s 156 -5.159520 6 C px
126 4.906934 5 C s 157 -4.833583 6 C py
Vector 145 Occ=0.000000D+00 E= 8.765692D-01
MO Center= -3.3D-01, -2.9D-01, 6.4D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 6.459181 7 C px 217 -6.308580 8 N s
73 6.172622 3 C px 275 5.918573 10 O s
72 5.670087 3 C s 130 -5.389823 5 C s
43 5.189581 2 C s 184 5.129038 7 C s
44 -5.066432 2 C px 160 -4.820866 6 C px
Vector 146 Occ=0.000000D+00 E= 9.039225D-01
MO Center= -1.1D-01, 3.1D-01, 1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -8.370676 7 C s 97 7.704321 4 C s
156 -7.686741 6 C px 304 -7.333662 11 O s
72 -6.966561 3 C s 130 6.924319 5 C s
127 6.247552 5 C px 102 -6.151787 4 C px
43 -5.941395 2 C s 128 -5.832333 5 C py
Vector 147 Occ=0.000000D+00 E= 9.131409D-01
MO Center= -2.2D-01, 5.7D-01, 3.6D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.226695 4 C s 72 14.306063 3 C s
43 -12.012021 2 C s 130 -9.836501 5 C s
40 8.114543 2 C px 14 7.570889 1 O s
159 -7.268465 6 C s 45 -7.150356 2 C py
132 -6.974373 5 C py 188 -5.873321 7 C s
Vector 148 Occ=0.000000D+00 E= 9.324778D-01
MO Center= 1.2D-01, 8.8D-02, 1.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.656093 3 C s 155 -7.855172 6 C s
130 -7.126316 5 C s 132 -6.233880 5 C py
102 5.518410 4 C px 128 -5.147971 5 C py
304 4.268101 11 O s 68 -4.228365 3 C s
97 3.907898 4 C s 184 3.765393 7 C s
Vector 149 Occ=0.000000D+00 E= 9.405448D-01
MO Center= -7.9D-01, 7.7D-01, 9.4D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.797898 2 C s 101 -9.547060 4 C s
45 5.643369 2 C py 73 5.615319 3 C px
213 4.967230 8 N s 184 4.660699 7 C s
14 -4.307100 1 O s 40 -3.743439 2 C px
102 3.477550 4 C px 157 2.977418 6 C py
Vector 150 Occ=0.000000D+00 E= 9.691445D-01
MO Center= -1.4D-01, 6.2D-01, 1.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 6.167614 6 C py 213 5.925052 8 N s
101 -5.503985 4 C s 43 5.180399 2 C s
68 4.858762 3 C s 304 -3.479751 11 O s
97 -3.298056 4 C s 70 -3.189838 3 C py
14 -3.061906 1 O s 45 3.054353 2 C py
Vector 151 Occ=0.000000D+00 E= 9.963287D-01
MO Center= -1.5D-01, 4.1D-02, -3.6D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.672700 3 C s 130 -6.921878 5 C s
101 5.950103 4 C s 97 -5.703872 4 C s
126 5.708164 5 C s 157 -5.077126 6 C py
68 4.934411 3 C s 132 -4.837675 5 C py
43 -3.802010 2 C s 159 -3.427492 6 C s
Vector 152 Occ=0.000000D+00 E= 1.018469D+00
MO Center= 8.7D-01, 2.6D-01, -2.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.308685 6 C s 101 6.471732 4 C s
157 6.028185 6 C py 304 -5.977642 11 O s
128 5.591219 5 C py 131 5.434988 5 C px
43 -4.971420 2 C s 126 -4.287046 5 C s
72 3.646916 3 C s 214 -3.421524 8 N px
Vector 153 Occ=0.000000D+00 E= 1.022274D+00
MO Center= -4.1D-01, 2.1D-02, 5.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.366915 2 C s 68 -8.560327 3 C s
97 8.068185 4 C s 72 -7.906558 3 C s
155 7.315373 6 C s 130 5.846725 5 C s
132 5.294876 5 C py 70 4.939180 3 C py
101 -4.321880 4 C s 99 -3.596587 4 C py
Vector 154 Occ=0.000000D+00 E= 1.023494D+00
MO Center= -5.5D-01, -2.3D-01, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.545417 3 C s 155 -9.331922 6 C s
130 -8.562890 5 C s 126 7.390341 5 C s
97 -7.031714 4 C s 68 6.790135 3 C s
102 5.729940 4 C px 304 5.610535 11 O s
132 -5.289995 5 C py 14 -4.968142 1 O s
Vector 155 Occ=0.000000D+00 E= 1.025930D+00
MO Center= -6.0D-01, -2.5D-01, -5.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.697923 3 C s 97 -10.897274 4 C s
68 9.140802 3 C s 130 -8.926702 5 C s
132 -6.649120 5 C py 102 5.347175 4 C px
44 -4.799183 2 C px 101 4.799023 4 C s
128 4.747185 5 C py 14 -4.640363 1 O s
Vector 156 Occ=0.000000D+00 E= 1.041137D+00
MO Center= 2.9D-01, -3.4D-02, -1.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.161713 3 C s 101 15.259516 4 C s
130 -13.001028 5 C s 126 11.666445 5 C s
184 -10.691663 7 C s 132 -10.130183 5 C py
43 -9.358763 2 C s 159 -8.972565 6 C s
45 -7.506492 2 C py 39 7.117713 2 C s
Vector 157 Occ=0.000000D+00 E= 1.048435D+00
MO Center= 2.6D-01, -5.0D-02, -4.5D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 23.501720 5 C s 97 -22.228150 4 C s
68 21.330875 3 C s 39 -16.800191 2 C s
155 -15.223971 6 C s 184 11.596517 7 C s
99 8.878835 4 C py 127 -8.703098 5 C px
70 -7.910244 3 C py 43 -7.661345 2 C s
Vector 158 Occ=0.000000D+00 E= 1.051732D+00
MO Center= 2.0D-01, 3.6D-02, 6.7D-03, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.771999 3 C s 130 -7.617523 5 C s
39 -7.214695 2 C s 132 -6.580644 5 C py
102 5.721586 4 C px 184 5.186196 7 C s
213 5.086453 8 N s 97 -4.217402 4 C s
217 4.228944 8 N s 159 -3.707399 6 C s
Vector 159 Occ=0.000000D+00 E= 1.056427D+00
MO Center= 9.2D-01, -6.9D-01, -2.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 13.940175 6 C s 39 13.332175 2 C s
72 13.021543 3 C s 68 -11.908736 3 C s
184 -10.167866 7 C s 126 -9.493539 5 C s
130 -9.009635 5 C s 97 8.351425 4 C s
159 -7.066362 6 C s 132 -6.931165 5 C py
Vector 160 Occ=0.000000D+00 E= 1.068337D+00
MO Center= -1.3D+00, 9.8D-02, 3.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.730046 6 C s 72 6.062335 3 C s
126 -5.599504 5 C s 130 -3.767244 5 C s
132 -3.665662 5 C py 156 2.860941 6 C px
157 2.827739 6 C py 128 2.747374 5 C py
101 2.579049 4 C s 159 -2.414100 6 C s
Vector 161 Occ=0.000000D+00 E= 1.072261D+00
MO Center= -2.7D-01, 1.2D-01, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.942895 2 C s 126 -14.470556 5 C s
97 14.236465 4 C s 184 -12.548550 7 C s
68 -12.064834 3 C s 155 6.955778 6 C s
186 -6.124029 7 C py 99 -5.949049 4 C py
101 5.272442 4 C s 69 -4.624065 3 C px
Vector 162 Occ=0.000000D+00 E= 1.081013D+00
MO Center= 6.3D-02, -3.7D-01, 3.2D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -18.138122 6 C s 126 17.610680 5 C s
184 13.903801 7 C s 39 -9.771352 2 C s
157 -9.140051 6 C py 68 8.070060 3 C s
186 6.068753 7 C py 72 5.100620 3 C s
128 -4.579697 5 C py 127 -4.422501 5 C px
Vector 163 Occ=0.000000D+00 E= 1.092492D+00
MO Center= -5.4D-01, 1.1D-01, -5.4D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -8.597808 3 C s 39 8.505352 2 C s
97 8.259377 4 C s 126 -7.577847 5 C s
101 -6.086559 4 C s 130 5.995939 5 C s
275 -5.301454 10 O s 157 4.703446 6 C py
214 -4.405968 8 N px 186 -4.110758 7 C py
Vector 164 Occ=0.000000D+00 E= 1.095948D+00
MO Center= 7.2D-01, -5.3D-01, 2.8D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.908763 3 C s 275 -8.887378 10 O s
217 5.654574 8 N s 132 -5.611751 5 C py
130 -5.499083 5 C s 39 -4.768847 2 C s
159 -3.838549 6 C s 219 -3.704848 8 N py
246 3.603915 9 O s 101 3.532325 4 C s
Vector 165 Occ=0.000000D+00 E= 1.109026D+00
MO Center= -4.2D-01, 3.1D-01, 2.5D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 18.933286 7 C s 72 11.072591 3 C s
126 10.493890 5 C s 217 -9.834234 8 N s
155 -9.494090 6 C s 39 -8.973738 2 C s
186 8.858167 7 C py 157 -8.641355 6 C py
97 -8.434597 4 C s 101 8.388813 4 C s
Vector 166 Occ=0.000000D+00 E= 1.115804D+00
MO Center= -3.1D-02, 4.5D-01, 5.6D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.165164 5 C s 101 -9.028140 4 C s
43 8.637620 2 C s 73 5.047942 3 C px
39 -4.592299 2 C s 45 4.393702 2 C py
68 3.783646 3 C s 155 -3.668412 6 C s
157 -3.636342 6 C py 156 -3.560465 6 C px
Vector 167 Occ=0.000000D+00 E= 1.127550D+00
MO Center= -9.9D-02, -4.2D-02, -5.9D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 21.300704 7 C s 68 13.488048 3 C s
155 -12.611599 6 C s 39 -11.419789 2 C s
97 -8.253079 4 C s 156 7.906604 6 C px
127 -6.654356 5 C px 126 6.428812 5 C s
186 6.270628 7 C py 217 -6.179211 8 N s
Vector 168 Occ=0.000000D+00 E= 1.132880D+00
MO Center= 3.3D-01, 4.8D-01, -1.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -12.988712 4 C s 43 12.092705 2 C s
97 -12.149160 4 C s 68 10.810411 3 C s
217 -8.178827 8 N s 73 6.927590 3 C px
45 5.893954 2 C py 99 5.848680 4 C py
128 5.426432 5 C py 156 5.064241 6 C px
Vector 169 Occ=0.000000D+00 E= 1.150448D+00
MO Center= -2.5D-01, -1.7D-02, -1.3D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.787656 4 C s 184 -11.346503 7 C s
155 7.721602 6 C s 101 -6.366319 4 C s
43 6.036746 2 C s 39 -5.721424 2 C s
185 -5.711465 7 C px 69 -4.802035 3 C px
68 -4.421027 3 C s 10 4.138334 1 O s
Vector 170 Occ=0.000000D+00 E= 1.155813D+00
MO Center= 2.2D-01, -2.4D-01, 2.5D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -12.452140 5 C s 184 -12.405866 7 C s
39 11.622686 2 C s 217 -11.606410 8 N s
97 10.312644 4 C s 72 -9.986649 3 C s
155 10.015866 6 C s 246 9.507558 9 O s
130 7.939491 5 C s 40 7.278571 2 C px
Vector 171 Occ=0.000000D+00 E= 1.163834D+00
MO Center= -5.3D-01, 2.2D-01, 2.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.985907 3 C s 184 12.690479 7 C s
97 -11.102331 4 C s 155 -7.990287 6 C s
40 -6.990635 2 C px 101 7.012596 4 C s
43 -5.597428 2 C s 70 -5.455498 3 C py
156 4.633976 6 C px 186 4.389318 7 C py
Vector 172 Occ=0.000000D+00 E= 1.181640D+00
MO Center= -6.6D-01, 5.5D-01, 4.6D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 11.134176 2 C px 68 -9.497573 3 C s
10 8.960936 1 O s 72 -8.213614 3 C s
126 -8.202793 5 C s 101 -7.498985 4 C s
97 7.365169 4 C s 70 6.505083 3 C py
300 5.388319 11 O s 130 5.331015 5 C s
Vector 173 Occ=0.000000D+00 E= 1.190277D+00
MO Center= -1.9D-01, 1.3D+00, -8.3D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 19.978985 3 C s 155 -12.757570 6 C s
97 -10.215577 4 C s 184 8.856549 7 C s
39 -6.994905 2 C s 98 6.866166 4 C px
157 -5.878737 6 C py 69 5.071729 3 C px
127 -5.037630 5 C px 70 -4.998424 3 C py
Vector 174 Occ=0.000000D+00 E= 1.207845D+00
MO Center= 4.0D-01, -4.2D-01, -1.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.656928 10 O s 217 -8.660033 8 N s
126 -7.684543 5 C s 97 7.313074 4 C s
39 6.992310 2 C s 68 -6.477297 3 C s
155 5.180167 6 C s 127 4.849571 5 C px
219 4.868551 8 N py 99 -4.496109 4 C py
Vector 175 Occ=0.000000D+00 E= 1.210178D+00
MO Center= -2.9D-01, -2.2D-01, 6.3D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.810286 5 C s 275 10.964236 10 O s
72 -10.511030 3 C s 68 7.309269 3 C s
130 6.785824 5 C s 246 -6.601830 9 O s
132 6.217755 5 C py 156 -5.976749 6 C px
217 -5.945875 8 N s 127 -5.679861 5 C px
Vector 176 Occ=0.000000D+00 E= 1.222784D+00
MO Center= 6.2D-01, 1.1D-01, -9.9D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.924585 2 C s 217 -9.721081 8 N s
101 7.903927 4 C s 43 -6.285090 2 C s
184 -5.992216 7 C s 213 5.483845 8 N s
271 -4.545205 10 O s 275 4.544860 10 O s
242 -4.507348 9 O s 73 -4.332809 3 C px
Vector 177 Occ=0.000000D+00 E= 1.235131D+00
MO Center= 4.7D-01, -5.4D-01, -1.7D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 16.514462 9 O s 217 -15.938018 8 N s
126 15.075238 5 C s 39 -12.495253 2 C s
184 10.255174 7 C s 218 -8.777085 8 N px
155 -7.640325 6 C s 160 7.000900 6 C px
161 -6.953879 6 C py 242 -6.912115 9 O s
Vector 178 Occ=0.000000D+00 E= 1.237920D+00
MO Center= 4.8D-02, -3.2D-01, -1.7D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 14.068756 7 C s 39 -9.941895 2 C s
155 -8.119841 6 C s 40 -7.722864 2 C px
68 6.947547 3 C s 10 -5.989717 1 O s
43 -5.663074 2 C s 102 -5.179862 4 C px
72 -4.681750 3 C s 185 4.613072 7 C px
Vector 179 Occ=0.000000D+00 E= 1.264075D+00
MO Center= 4.1D-01, -6.5D-01, -1.7D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 12.088196 10 O s 72 -10.910522 3 C s
271 -8.413629 10 O s 246 -8.294225 9 O s
39 8.196789 2 C s 126 -8.186089 5 C s
132 7.876576 5 C py 242 7.649807 9 O s
184 6.735769 7 C s 130 6.369041 5 C s
Vector 180 Occ=0.000000D+00 E= 1.271165D+00
MO Center= -2.3D-01, 8.3D-01, 6.9D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.735022 3 C s 155 -16.251243 6 C s
43 -14.034222 2 C s 98 12.920842 4 C px
101 12.841082 4 C s 69 11.177946 3 C px
97 -10.938738 4 C s 73 -9.163874 3 C px
72 -9.000570 3 C s 128 -8.974055 5 C py
Vector 181 Occ=0.000000D+00 E= 1.276894D+00
MO Center= 4.5D-01, -3.1D-01, 4.1D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 23.242677 2 C s 68 -18.251963 3 C s
97 18.118287 4 C s 184 -15.741813 7 C s
127 13.041822 5 C px 155 12.125587 6 C s
126 -11.049601 5 C s 186 -9.057883 7 C py
157 8.870081 6 C py 99 -8.779983 4 C py
Vector 182 Occ=0.000000D+00 E= 1.289722D+00
MO Center= -2.3D-01, 3.9D-02, 2.1D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.466271 4 C s 69 -7.536422 3 C px
155 -6.967440 6 C s 217 6.307446 8 N s
41 -5.690494 2 C py 43 5.117153 2 C s
101 -5.135078 4 C s 102 4.719761 4 C px
213 -4.736355 8 N s 72 4.484505 3 C s
Vector 183 Occ=0.000000D+00 E= 1.299780D+00
MO Center= -7.1D-01, 2.9D-01, 7.2D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.284619 6 C s 184 9.929354 7 C s
72 -9.497052 3 C s 217 -9.154121 8 N s
68 -8.566250 3 C s 41 8.081327 2 C py
126 -6.631848 5 C s 39 -6.194653 2 C s
130 6.220356 5 C s 97 5.861316 4 C s
Vector 184 Occ=0.000000D+00 E= 1.318723D+00
MO Center= -5.3D-01, 3.1D-01, 8.7D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.564784 3 C s 39 -12.778665 2 C s
97 -12.504929 4 C s 126 9.827872 5 C s
70 -5.210811 3 C py 99 5.195112 4 C py
40 -5.034861 2 C px 127 -4.975165 5 C px
155 4.486326 6 C s 10 -4.453095 1 O s
Vector 185 Occ=0.000000D+00 E= 1.330249D+00
MO Center= -5.5D-02, 3.9D-01, 6.3D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.764702 6 C s 184 -12.681358 7 C s
97 -11.327448 4 C s 68 10.756548 3 C s
156 -6.324142 6 C px 185 -4.820899 7 C px
217 -4.785716 8 N s 126 4.576904 5 C s
98 4.168733 4 C px 151 -3.763133 6 C s
Vector 186 Occ=0.000000D+00 E= 1.347520D+00
MO Center= -5.3D-01, 8.5D-01, 7.8D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.575272 6 C s 184 -7.829122 7 C s
126 -6.083697 5 C s 39 5.931089 2 C s
186 -4.825619 7 C py 40 4.190585 2 C px
10 3.816965 1 O s 157 3.641229 6 C py
72 -3.353873 3 C s 68 -3.266894 3 C s
Vector 187 Occ=0.000000D+00 E= 1.354439D+00
MO Center= 1.7D-01, 1.2D+00, 4.8D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 21.681339 7 C s 155 -14.272638 6 C s
97 -9.591539 4 C s 127 -9.554838 5 C px
156 8.611517 6 C px 39 -8.233989 2 C s
157 -7.428931 6 C py 300 6.399524 11 O s
40 -6.290487 2 C px 213 -6.238386 8 N s
Vector 188 Occ=0.000000D+00 E= 1.368470D+00
MO Center= -4.3D-01, 1.4D+00, 7.5D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.392286 5 C s 68 -9.683280 3 C s
155 -8.218727 6 C s 98 -6.689796 4 C px
69 -6.350375 3 C px 41 -5.670822 2 C py
99 5.173965 4 C py 74 -4.719549 3 C py
128 4.291617 5 C py 70 -3.641154 3 C py
Vector 189 Occ=0.000000D+00 E= 1.380157D+00
MO Center= -1.0D+00, 9.1D-01, 1.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 14.060560 6 C px 128 12.495614 5 C py
185 9.496121 7 C px 39 -9.119107 2 C s
184 8.401269 7 C s 126 -6.870852 5 C s
98 -6.354081 4 C px 41 -6.312855 2 C py
70 -6.056979 3 C py 157 5.790939 6 C py
Vector 190 Occ=0.000000D+00 E= 1.400205D+00
MO Center= -1.1D-01, 3.8D-01, 2.4D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 24.100123 5 C s 39 13.748959 2 C s
97 -12.827596 4 C s 155 -11.745215 6 C s
127 -9.689156 5 C px 101 7.444648 4 C s
300 7.042869 11 O s 72 6.374415 3 C s
184 -6.313389 7 C s 157 -5.825098 6 C py
Vector 191 Occ=0.000000D+00 E= 1.404129D+00
MO Center= 3.6D-01, 6.8D-01, -1.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.076525 4 C s 127 9.356684 5 C px
126 -8.810952 5 C s 155 8.143937 6 C s
72 -7.846993 3 C s 300 -7.324165 11 O s
130 5.941992 5 C s 157 5.642319 6 C py
304 -4.480723 11 O s 102 -4.384124 4 C px
Vector 192 Occ=0.000000D+00 E= 1.410870D+00
MO Center= -1.3D-01, 6.2D-01, 7.4D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.398633 2 C s 72 -10.427822 3 C s
130 9.599971 5 C s 43 -9.287052 2 C s
102 -9.153726 4 C px 184 -8.143240 7 C s
73 -7.767663 3 C px 155 7.717771 6 C s
101 7.168748 4 C s 132 6.179388 5 C py
Vector 193 Occ=0.000000D+00 E= 1.421983D+00
MO Center= -1.2D+00, 4.6D-01, 1.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.938837 3 C s 41 -12.265620 2 C py
185 10.554732 7 C px 157 8.470624 6 C py
128 8.217278 5 C py 156 7.495107 6 C px
97 -7.388243 4 C s 70 -7.120251 3 C py
10 -6.329817 1 O s 72 5.724883 3 C s
Vector 194 Occ=0.000000D+00 E= 1.447043D+00
MO Center= -2.3D-01, 6.5D-01, 7.1D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 24.316156 2 C s 155 21.833468 6 C s
184 -21.835699 7 C s 97 20.833762 4 C s
68 -20.424211 3 C s 126 -19.948925 5 C s
72 11.143558 3 C s 43 10.154272 2 C s
102 8.656967 4 C px 186 -8.319281 7 C py
Vector 195 Occ=0.000000D+00 E= 1.460503D+00
MO Center= 1.4D-01, -3.1D-01, 2.8D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 21.882884 6 C s 39 17.228729 2 C s
184 -16.017940 7 C s 126 -13.169581 5 C s
68 -12.938423 3 C s 97 12.462388 4 C s
186 -6.164773 7 C py 40 5.991805 2 C px
127 5.773384 5 C px 98 -4.699437 4 C px
Vector 196 Occ=0.000000D+00 E= 1.467581D+00
MO Center= -2.9D-01, 4.6D-01, 6.1D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 28.695684 7 C s 155 -21.824963 6 C s
126 19.779202 5 C s 68 17.148138 3 C s
97 -16.928722 4 C s 43 15.782576 2 C s
101 -15.126643 4 C s 39 -14.383403 2 C s
102 11.719864 4 C px 156 11.735906 6 C px
Vector 197 Occ=0.000000D+00 E= 1.485151D+00
MO Center= 4.5D-01, 1.3D+00, -9.3D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 24.890956 4 C s 68 -18.952982 3 C s
39 16.515405 2 C s 126 -15.922356 5 C s
155 14.858068 6 C s 184 -13.989958 7 C s
156 -6.785377 6 C px 127 6.426051 5 C px
185 -5.205006 7 C px 132 -5.108577 5 C py
Vector 198 Occ=0.000000D+00 E= 1.515398D+00
MO Center= -1.1D-01, 4.4D-01, 4.4D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.315134 5 C s 157 -7.352260 6 C py
213 -5.372105 8 N s 73 -5.168719 3 C px
130 4.650733 5 C s 72 -4.297464 3 C s
127 -4.044016 5 C px 41 3.760626 2 C py
70 3.611379 3 C py 43 -3.360109 2 C s
Vector 199 Occ=0.000000D+00 E= 1.540345D+00
MO Center= 2.3D-01, -6.6D-01, -4.0D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.495595 3 C s 97 -6.421640 4 C s
43 -6.160728 2 C s 102 -4.895525 4 C px
185 4.694097 7 C px 41 -4.596897 2 C py
73 -4.526315 3 C px 101 3.841779 4 C s
190 3.844508 7 C py 132 3.812916 5 C py
Vector 200 Occ=0.000000D+00 E= 1.563187D+00
MO Center= 3.7D-02, -7.5D-01, 2.0D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -12.687723 8 N s 126 12.397631 5 C s
155 -11.600223 6 C s 157 -10.205697 6 C py
97 -9.883307 4 C s 127 -8.844183 5 C px
184 7.661518 7 C s 156 6.919282 6 C px
68 6.137760 3 C s 101 5.330259 4 C s
Vector 201 Occ=0.000000D+00 E= 1.611709D+00
MO Center= -3.9D-01, -1.1D-01, 8.5D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.501433 7 C s 101 -5.385643 4 C s
43 5.216171 2 C s 73 4.056679 3 C px
97 -4.044038 4 C s 213 -3.076201 8 N s
156 3.044801 6 C px 45 2.717721 2 C py
351 -2.599499 15 H s 190 -2.496798 7 C py
Vector 202 Occ=0.000000D+00 E= 1.639251D+00
MO Center= 3.0D-01, -3.5D-01, 6.4D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.334766 3 C s 102 3.533038 4 C px
132 -3.368408 5 C py 130 -3.075597 5 C s
43 2.997679 2 C s 184 3.000601 7 C s
39 -2.953763 2 C s 73 2.746591 3 C px
97 2.563345 4 C s 215 2.448956 8 N py
Vector 203 Occ=0.000000D+00 E= 1.654542D+00
MO Center= -3.2D-02, -3.9D-01, -2.4D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.062356 4 C s 126 -5.741316 5 C s
68 -5.511447 3 C s 184 -5.519384 7 C s
157 5.467978 6 C py 69 -4.051735 3 C px
127 3.858705 5 C px 98 -3.807568 4 C px
39 3.701020 2 C s 213 3.521922 8 N s
Vector 204 Occ=0.000000D+00 E= 1.706131D+00
MO Center= 1.1D+00, -3.4D-01, -1.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.603226 8 N s 157 5.470374 6 C py
215 5.380519 8 N py 68 4.566709 3 C s
155 -4.548840 6 C s 97 -3.426659 4 C s
214 -3.370935 8 N px 39 -3.103341 2 C s
40 -2.509494 2 C px 72 2.131946 3 C s
Vector 205 Occ=0.000000D+00 E= 1.740461D+00
MO Center= 4.5D-01, -9.3D-01, -9.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.243962 7 C s 156 6.113784 6 C px
155 -4.464011 6 C s 214 -4.293693 8 N px
39 -3.816525 2 C s 242 3.345361 9 O s
271 -3.262545 10 O s 185 2.940505 7 C px
216 2.542064 8 N pz 40 -2.285866 2 C px
Vector 206 Occ=0.000000D+00 E= 1.751926D+00
MO Center= -6.7D-01, 1.9D-01, 3.8D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 6.707043 6 C py 213 5.215863 8 N s
184 -4.779479 7 C s 215 4.764072 8 N py
126 -4.200248 5 C s 72 3.961412 3 C s
156 -3.930904 6 C px 127 3.377965 5 C px
132 -2.625756 5 C py 101 2.539899 4 C s
Vector 207 Occ=0.000000D+00 E= 1.757625D+00
MO Center= -1.0D-01, -2.9D-01, 1.0D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.792353 5 C s 97 -3.496634 4 C s
214 2.984574 8 N px 157 -2.835917 6 C py
127 -2.560902 5 C px 242 -2.548623 9 O s
271 2.186764 10 O s 155 -2.113204 6 C s
216 -1.964199 8 N pz 72 -1.819418 3 C s
Vector 208 Occ=0.000000D+00 E= 1.801119D+00
MO Center= 7.3D-01, -9.5D-01, -1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 16.067778 8 N s 217 -8.853946 8 N s
157 4.828626 6 C py 209 -3.476733 8 N s
126 -3.350293 5 C s 215 2.972639 8 N py
102 2.830898 4 C px 232 -2.807112 8 N dzz
72 2.706821 3 C s 43 2.669048 2 C s
Vector 209 Occ=0.000000D+00 E= 1.863489D+00
MO Center= -1.5D-01, 1.4D+00, 5.1D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.614523 3 C s 98 5.228782 4 C px
97 -4.826332 4 C s 112 4.734372 4 C dxy
69 4.579281 3 C px 83 4.580416 3 C dxy
156 -3.127001 6 C px 43 -3.060183 2 C s
101 2.970632 4 C s 128 -2.743986 5 C py
Vector 210 Occ=0.000000D+00 E= 1.873233D+00
MO Center= 9.0D-03, 4.3D-01, 6.2D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.557206 8 N s 43 1.841364 2 C s
156 1.798387 6 C px 144 1.736586 5 C dyz
185 1.727067 7 C px 217 -1.609757 8 N s
97 1.592318 4 C s 171 1.560238 6 C dxz
209 -1.546553 8 N s 57 -1.534866 2 C dyz
Vector 211 Occ=0.000000D+00 E= 1.883329D+00
MO Center= 7.3D-02, 1.7D-01, 5.8D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.888202 3 C s 184 4.529426 7 C s
155 -3.516792 6 C s 101 2.989590 4 C s
56 -2.874618 2 C dyy 130 -2.791880 5 C s
132 -2.769079 5 C py 68 2.623720 3 C s
156 2.395938 6 C px 40 -2.341328 2 C px
Vector 212 Occ=0.000000D+00 E= 1.907513D+00
MO Center= -3.3D-01, 3.2D-01, -6.6D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.201715 4 C s 68 -4.195048 3 C s
127 4.110972 5 C px 126 -4.046164 5 C s
157 3.701668 6 C py 155 3.574666 6 C s
213 -3.352212 8 N s 39 3.089639 2 C s
143 -2.842692 5 C dyy 184 -2.643397 7 C s
Vector 213 Occ=0.000000D+00 E= 1.917991D+00
MO Center= -1.0D+00, 4.0D-01, 1.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.923907 4 C s 68 -7.974230 3 C s
184 -7.242021 7 C s 155 6.620131 6 C s
127 6.536950 5 C px 126 -5.959904 5 C s
39 5.889091 2 C s 40 5.013892 2 C px
56 4.748396 2 C dyy 157 4.658894 6 C py
Vector 214 Occ=0.000000D+00 E= 1.941345D+00
MO Center= -3.5D-01, -1.2D-03, 1.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.148499 6 C s 128 2.029062 5 C py
69 -1.914917 3 C px 68 -1.894687 3 C s
198 1.877383 7 C dxx 98 -1.844931 4 C px
199 1.755734 7 C dxy 56 -1.709851 2 C dyy
97 1.582362 4 C s 156 1.567520 6 C px
Vector 215 Occ=0.000000D+00 E= 1.968324D+00
MO Center= -4.6D-02, -4.9D-01, -6.5D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.994006 7 C s 97 -7.337825 4 C s
155 -6.985137 6 C s 68 6.945478 3 C s
156 6.084108 6 C px 40 -5.794063 2 C px
39 -4.790627 2 C s 185 4.550101 7 C px
127 -3.811897 5 C px 201 3.171710 7 C dyy
Vector 216 Occ=0.000000D+00 E= 2.031206D+00
MO Center= -7.5D-01, 4.8D-01, 1.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -6.948374 7 C s 39 6.447447 2 C s
213 6.136283 8 N s 101 -5.427881 4 C s
43 5.235257 2 C s 156 -5.128689 6 C px
127 4.710827 5 C px 155 4.694268 6 C s
53 -4.510351 2 C dxx 97 3.901671 4 C s
Vector 217 Occ=0.000000D+00 E= 2.066456D+00
MO Center= 8.7D-01, -1.2D+00, -1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.801135 4 C s 157 -2.685223 6 C py
72 2.518669 3 C s 156 -2.414071 6 C px
213 -2.403544 8 N s 126 2.317041 5 C s
128 -2.305368 5 C py 43 -2.174215 2 C s
184 -2.083924 7 C s 142 -1.684459 5 C dxz
Vector 218 Occ=0.000000D+00 E= 2.120222D+00
MO Center= -1.3D-01, 4.1D-01, 8.2D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.718146 3 C s 213 6.081201 8 N s
102 5.597046 4 C px 199 5.252078 7 C dxy
170 4.943738 6 C dxy 130 -4.796465 5 C s
331 4.790395 13 H s 85 -4.716933 3 C dyy
351 -4.645554 15 H s 64 -4.556502 3 C s
Vector 219 Occ=0.000000D+00 E= 2.166955D+00
MO Center= 2.5D-01, -4.2D-01, -3.5D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 6.641198 4 C dxy 341 -6.587448 14 H s
331 6.234162 13 H s 83 6.199283 3 C dxy
10 -5.349238 1 O s 140 -5.101334 5 C dxx
114 5.058825 4 C dyy 85 -4.747026 3 C dyy
351 4.650647 15 H s 199 -4.527596 7 C dxy
Vector 220 Occ=0.000000D+00 E= 2.192984D+00
MO Center= 8.7D-01, -1.4D+00, -1.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.588879 8 N s 72 -3.112165 3 C s
232 -3.070382 8 N dzz 130 2.957539 5 C s
43 -2.885295 2 C s 73 -2.691457 3 C px
230 -2.585433 8 N dyy 101 2.511221 4 C s
209 -2.495399 8 N s 102 -2.462584 4 C px
Vector 221 Occ=0.000000D+00 E= 2.252462D+00
MO Center= -1.6D+00, 2.8D-01, 2.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.107653 3 C s 321 -5.929996 12 H s
43 5.472690 2 C s 10 5.430066 1 O s
130 -5.344437 5 C s 73 5.272374 3 C px
39 -4.613769 2 C s 102 4.533617 4 C px
101 -4.379353 4 C s 12 4.159457 1 O py
Vector 222 Occ=0.000000D+00 E= 2.272331D+00
MO Center= 1.2D+00, 4.3D-01, -1.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 11.126223 11 O s 72 -7.808058 3 C s
361 -7.146604 16 H s 68 5.930812 3 C s
302 5.267562 11 O py 130 5.131067 5 C s
213 -5.025990 8 N s 132 4.931363 5 C py
39 -4.857895 2 C s 155 -4.479764 6 C s
Vector 223 Occ=0.000000D+00 E= 2.303628D+00
MO Center= 4.3D-01, -6.6D-02, -7.8D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 -4.651715 11 O s 127 4.434226 5 C px
170 3.928847 6 C dxy 155 3.823024 6 C s
72 3.140416 3 C s 101 3.091443 4 C s
199 2.835459 7 C dxy 301 2.674867 11 O px
97 2.527519 4 C s 43 -2.257279 2 C s
Vector 224 Occ=0.000000D+00 E= 2.349590D+00
MO Center= -6.0D-01, 6.0D-01, 8.9D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.607214 1 O s 300 -8.429797 11 O s
97 5.258398 4 C s 53 -5.076411 2 C dxx
184 -4.984044 7 C s 140 4.889028 5 C dxx
127 4.834950 5 C px 155 4.800252 6 C s
40 4.718609 2 C px 68 -4.536739 3 C s
Vector 225 Occ=0.000000D+00 E= 2.397455D+00
MO Center= -6.5D-01, 6.0D-01, 1.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.913115 1 O s 101 -7.717128 4 C s
126 7.224988 5 C s 43 6.449517 2 C s
157 -5.172600 6 C py 213 -5.140470 8 N s
53 -4.767172 2 C dxx 127 -4.522850 5 C px
140 -4.033448 5 C dxx 72 -3.968392 3 C s
Vector 226 Occ=0.000000D+00 E= 2.430668D+00
MO Center= 1.4D+00, -1.8D+00, -3.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.369945 9 O s 217 6.104812 8 N s
213 -5.417365 8 N s 271 4.645594 10 O s
155 -3.499795 6 C s 243 -3.331304 9 O px
215 2.705500 8 N py 214 -2.575298 8 N px
72 -2.462909 3 C s 245 2.209985 9 O pz
Vector 227 Occ=0.000000D+00 E= 2.437444D+00
MO Center= -2.6D-01, -4.0D-01, 1.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.706761 3 C s 83 5.683601 3 C dxy
112 5.694697 4 C dxy 331 5.287065 13 H s
271 4.822162 10 O s 341 -4.691330 14 H s
97 -4.560920 4 C s 242 -4.315158 9 O s
126 4.252528 5 C s 72 4.004358 3 C s
Vector 228 Occ=0.000000D+00 E= 2.459750D+00
MO Center= 7.9D-02, -3.5D-02, 3.7D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -8.731815 3 C s 39 8.104476 2 C s
130 6.444977 5 C s 83 -6.361564 3 C dxy
112 -6.098908 4 C dxy 68 -5.874297 3 C s
199 5.698572 7 C dxy 97 5.479452 4 C s
126 -5.419484 5 C s 331 -5.045840 13 H s
Vector 229 Occ=0.000000D+00 E= 2.468536D+00
MO Center= 5.8D-01, 6.6D-01, -3.2D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 -6.982188 11 O s 97 6.567331 4 C s
68 -5.369516 3 C s 341 4.437742 14 H s
127 4.367752 5 C px 112 -4.145495 4 C dxy
331 -4.156806 13 H s 141 -4.019027 5 C dxy
114 -3.928758 4 C dyy 83 -3.864633 3 C dxy
Vector 230 Occ=0.000000D+00 E= 2.507874D+00
MO Center= 3.9D-01, -5.3D-01, -3.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.046795 4 C s 72 6.481545 3 C s
43 -6.243608 2 C s 130 -4.252267 5 C s
45 -3.855219 2 C py 271 3.702120 10 O s
132 -3.442299 5 C py 159 -3.261103 6 C s
199 -3.212727 7 C dxy 242 -3.142752 9 O s
Vector 231 Occ=0.000000D+00 E= 2.525804D+00
MO Center= -4.1D-01, 6.3D-01, 8.9D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.015681 3 C s 101 4.697291 4 C s
43 -3.419318 2 C s 130 -3.365077 5 C s
199 -2.995145 7 C dxy 132 -2.700180 5 C py
170 -2.526539 6 C dxy 45 -2.425366 2 C py
351 2.335121 15 H s 159 -2.184245 6 C s
Vector 232 Occ=0.000000D+00 E= 2.600565D+00
MO Center= 1.1D+00, -1.7D+00, -2.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.156323 8 N s 300 -3.838698 11 O s
157 3.457142 6 C py 155 3.430650 6 C s
126 -3.110072 5 C s 127 2.929258 5 C px
169 -2.875056 6 C dxx 228 2.751477 8 N dxy
184 -2.594953 7 C s 275 -2.585232 10 O s
Vector 233 Occ=0.000000D+00 E= 2.658526D+00
MO Center= -2.3D+00, 9.3D-01, 3.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.537478 3 C s 72 -3.514790 3 C s
39 3.044040 2 C s 14 -2.982237 1 O s
130 2.996561 5 C s 199 -2.415297 7 C dxy
351 2.136614 15 H s 44 -2.112977 2 C px
11 -2.014566 1 O px 56 -2.008951 2 C dyy
Vector 234 Occ=0.000000D+00 E= 2.684366D+00
MO Center= 1.2D+00, 9.1D-01, -1.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.622059 5 C s 185 -2.892391 7 C px
156 -2.852905 6 C px 128 -2.768254 5 C py
157 -2.560465 6 C py 97 2.318916 4 C s
304 -2.238276 11 O s 141 2.175249 5 C dxy
184 -2.144612 7 C s 131 2.132375 5 C px
Vector 235 Occ=0.000000D+00 E= 2.710200D+00
MO Center= -7.8D-01, 1.5D+00, 1.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.306137 3 C s 67 1.108228 3 C pz
184 1.098584 7 C s 97 -1.087004 4 C s
155 -0.908730 6 C s 63 -0.816552 3 C pz
96 0.778936 4 C pz 39 -0.757992 2 C s
351 0.716353 15 H s 38 -0.698007 2 C pz
Vector 236 Occ=0.000000D+00 E= 2.738706D+00
MO Center= -6.5D-01, 1.2D+00, 1.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.452962 5 C s 213 -1.394948 8 N s
157 -1.134536 6 C py 96 1.083475 4 C pz
185 -0.895282 7 C px 39 -0.880902 2 C s
38 -0.830691 2 C pz 67 -0.827787 3 C pz
72 0.776799 3 C s 92 -0.774182 4 C pz
Vector 237 Occ=0.000000D+00 E= 2.782532D+00
MO Center= 1.2D-01, 3.4D-01, -1.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.074665 8 N s 72 1.798669 3 C s
213 1.804447 8 N s 246 -1.643418 9 O s
125 1.382502 5 C pz 130 -1.237728 5 C s
300 -1.201403 11 O s 160 -1.048972 6 C px
183 -1.050632 7 C pz 121 -0.955174 5 C pz
Vector 238 Occ=0.000000D+00 E= 2.805696D+00
MO Center= -4.1D-01, 5.6D-01, 6.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.774216 3 C s 101 3.267046 4 C s
130 -2.858984 5 C s 132 -2.507452 5 C py
331 2.386502 13 H s 341 2.115816 14 H s
300 -1.790286 11 O s 40 -1.727112 2 C px
68 1.665949 3 C s 159 -1.665396 6 C s
Vector 239 Occ=0.000000D+00 E= 2.838985D+00
MO Center= -2.5D-01, 1.5D+00, 4.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.173710 5 C s 184 -3.579698 7 C s
341 -3.591754 14 H s 40 3.451974 2 C px
331 -3.283935 13 H s 127 -3.186387 5 C px
39 3.070436 2 C s 155 -2.831545 6 C s
128 -2.547310 5 C py 68 -2.397133 3 C s
Vector 240 Occ=0.000000D+00 E= 2.916093D+00
MO Center= -4.5D-01, 9.6D-01, 6.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.553422 3 C s 101 2.540043 4 C s
184 2.235133 7 C s 126 -1.894616 5 C s
43 -1.720614 2 C s 39 -1.461147 2 C s
132 -1.452800 5 C py 156 1.429646 6 C px
130 -1.373220 5 C s 218 -1.331092 8 N px
Vector 241 Occ=0.000000D+00 E= 2.935392D+00
MO Center= -7.9D-01, 1.4D-01, 1.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.102756 7 C s 186 5.485874 7 C py
155 -5.166434 6 C s 97 4.530800 4 C s
157 -4.535795 6 C py 351 4.502276 15 H s
68 -3.659406 3 C s 213 -3.422319 8 N s
275 -2.923949 10 O s 331 -2.931601 13 H s
Vector 242 Occ=0.000000D+00 E= 2.999882D+00
MO Center= -4.7D-01, 7.4D-01, 8.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.540965 8 N s 246 -2.121661 9 O s
213 2.102639 8 N s 275 -1.660740 10 O s
72 1.561432 3 C s 155 -1.511373 6 C s
130 -1.365517 5 C s 39 1.104075 2 C s
159 -1.052197 6 C s 300 -0.866048 11 O s
Vector 243 Occ=0.000000D+00 E= 3.012577D+00
MO Center= -3.7D-01, 8.3D-01, 6.0D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.160659 8 N s 125 0.834726 5 C pz
101 -0.828911 4 C s 86 -0.749791 3 C dyz
213 0.752096 8 N s 96 -0.725823 4 C pz
275 -0.664021 10 O s 72 -0.649164 3 C s
67 0.632011 3 C pz 46 -0.627507 2 C pz
Vector 244 Occ=0.000000D+00 E= 3.036679D+00
MO Center= -3.1D-01, 8.1D-01, 4.4D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.580429 5 C s 72 1.495910 3 C s
217 -1.500752 8 N s 213 -1.424580 8 N s
157 -1.135219 6 C py 101 1.090568 4 C s
246 0.992246 9 O s 127 -0.967883 5 C px
130 -0.953149 5 C s 132 -0.949435 5 C py
Vector 245 Occ=0.000000D+00 E= 3.088164D+00
MO Center= -1.2D+00, 7.6D-01, 1.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.878433 1 O s 300 5.998832 11 O s
126 4.671420 5 C s 157 -3.901417 6 C py
14 -3.531541 1 O s 101 -3.412162 4 C s
213 -3.310159 8 N s 43 3.217322 2 C s
127 -3.127692 5 C px 155 -2.937447 6 C s
Vector 246 Occ=0.000000D+00 E= 3.147668D+00
MO Center= 9.0D-01, -1.3D+00, -2.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.909032 8 N s 246 -7.809584 9 O s
242 7.699018 9 O s 271 5.058434 10 O s
275 -4.369071 10 O s 161 3.407082 6 C py
155 3.055300 6 C s 160 -2.757431 6 C px
157 2.359770 6 C py 351 -2.356195 15 H s
Vector 247 Occ=0.000000D+00 E= 3.165498D+00
MO Center= -3.7D-01, 1.1D+00, 7.4D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 2.898256 11 O s 246 -2.782783 9 O s
217 2.556950 8 N s 68 -2.243776 3 C s
155 -1.990560 6 C s 242 1.982416 9 O s
10 1.888847 1 O s 97 -1.552818 4 C s
40 1.399687 2 C px 218 1.302043 8 N px
Vector 248 Occ=0.000000D+00 E= 3.171060D+00
MO Center= 6.4D-01, -7.8D-01, -6.4D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.618924 10 O s 246 -8.397135 9 O s
97 7.322987 4 C s 271 -7.324241 10 O s
242 6.815254 9 O s 300 -6.308119 11 O s
155 5.345810 6 C s 184 -5.232345 7 C s
68 -4.789992 3 C s 218 4.699287 8 N px
Vector 249 Occ=0.000000D+00 E= 3.178989D+00
MO Center= 1.4D-01, -1.5D-01, 9.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.651486 7 C s 300 8.843712 11 O s
68 8.581804 3 C s 97 -8.325112 4 C s
275 7.851856 10 O s 155 -7.322588 6 C s
271 -6.829392 10 O s 10 -5.506883 1 O s
127 -4.934654 5 C px 72 -4.714824 3 C s
Vector 250 Occ=0.000000D+00 E= 3.213205D+00
MO Center= -1.9D-01, 5.5D-01, -5.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.883781 9 O s 242 -5.411693 9 O s
10 4.844000 1 O s 275 -3.448205 10 O s
300 3.457609 11 O s 217 -3.274766 8 N s
218 -3.109870 8 N px 126 3.000206 5 C s
43 2.635788 2 C s 40 2.366984 2 C px
Vector 251 Occ=0.000000D+00 E= 3.215596D+00
MO Center= -5.8D-01, 6.2D-01, 9.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.479872 10 O s 246 -3.866052 9 O s
126 -2.567498 5 C s 300 -2.534971 11 O s
218 2.405229 8 N px 271 -2.359144 10 O s
242 2.215037 9 O s 220 -1.706782 8 N pz
127 1.680684 5 C px 72 -1.491340 3 C s
Vector 252 Occ=0.000000D+00 E= 3.242341D+00
MO Center= -4.5D-01, 2.9D-01, 7.4D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.265563 3 C s 130 -5.818746 5 C s
102 4.874550 4 C px 73 3.953440 3 C px
132 -3.939853 5 C py 43 3.343843 2 C s
103 -2.845558 4 C py 44 -2.606964 2 C px
159 -2.321315 6 C s 14 -2.102375 1 O s
Vector 253 Occ=0.000000D+00 E= 3.243627D+00
MO Center= -3.9D-01, 1.0D+00, 6.2D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.965254 3 C s 184 2.219163 7 C s
130 -2.092229 5 C s 97 -1.848161 4 C s
102 1.764309 4 C px 43 1.712183 2 C s
155 -1.670369 6 C s 73 1.628304 3 C px
103 -1.535894 4 C py 101 -1.227529 4 C s
Vector 254 Occ=0.000000D+00 E= 3.258093D+00
MO Center= 1.4D-01, 8.1D-01, 5.0D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.893530 3 C s 300 4.118188 11 O s
101 3.899293 4 C s 97 -3.580326 4 C s
155 -3.572166 6 C s 43 -3.425316 2 C s
184 2.908888 7 C s 40 -2.874169 2 C px
103 2.731740 4 C py 74 -2.475279 3 C py
Vector 255 Occ=0.000000D+00 E= 3.269318D+00
MO Center= -2.1D-01, 6.7D-01, 3.3D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.911752 6 C s 97 -1.929730 4 C s
242 1.809982 9 O s 184 1.718450 7 C s
68 -1.213019 3 C s 128 1.113104 5 C py
72 1.088874 3 C s 213 -1.056425 8 N s
41 1.006747 2 C py 331 0.881836 13 H s
Vector 256 Occ=0.000000D+00 E= 3.292335D+00
MO Center= -4.5D-01, 5.7D-01, 8.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.372876 4 C s 155 -4.778515 6 C s
101 -4.441721 4 C s 217 4.321340 8 N s
184 -3.592389 7 C s 68 3.182798 3 C s
275 -3.097615 10 O s 43 3.071050 2 C s
72 -3.038962 3 C s 271 2.682394 10 O s
Vector 257 Occ=0.000000D+00 E= 3.296565D+00
MO Center= -4.4D-01, 1.3D+00, 6.5D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.374793 7 C s 10 -5.647436 1 O s
40 -4.149064 2 C px 39 -4.011071 2 C s
97 -3.510049 4 C s 300 -2.926699 11 O s
217 -2.826441 8 N s 331 2.787545 13 H s
246 2.514572 9 O s 242 -2.490051 9 O s
Vector 258 Occ=0.000000D+00 E= 3.311930D+00
MO Center= -7.3D-01, 4.7D-01, 1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.712887 3 C s 97 -4.561979 4 C s
101 4.305595 4 C s 126 4.101704 5 C s
155 4.110108 6 C s 184 -3.944899 7 C s
99 3.689483 4 C py 132 -3.511482 5 C py
130 -3.412342 5 C s 300 2.680238 11 O s
Vector 259 Occ=0.000000D+00 E= 3.328512D+00
MO Center= -4.2D-01, 7.8D-01, 6.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.295212 3 C s 10 2.254258 1 O s
157 -2.253228 6 C py 39 2.234409 2 C s
40 2.177829 2 C px 271 2.129454 10 O s
214 1.857003 8 N px 127 -1.798079 5 C px
130 -1.777525 5 C s 126 1.583653 5 C s
Vector 260 Occ=0.000000D+00 E= 3.356304D+00
MO Center= -9.9D-01, 1.1D+00, 1.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.195074 2 C s 184 -5.190788 7 C s
10 4.389975 1 O s 126 -4.299480 5 C s
186 -3.579509 7 C py 155 3.353298 6 C s
351 -3.090420 15 H s 72 -2.947997 3 C s
157 2.717246 6 C py 40 2.576492 2 C px
Vector 261 Occ=0.000000D+00 E= 3.382760D+00
MO Center= -1.8D-01, 7.1D-01, 4.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.894152 3 C s 101 7.981930 4 C s
130 -6.226315 5 C s 43 -5.191448 2 C s
132 -5.010879 5 C py 159 -4.432728 6 C s
45 -3.943104 2 C py 160 -3.330919 6 C px
188 -3.320204 7 C s 189 3.334140 7 C px
Vector 262 Occ=0.000000D+00 E= 3.397966D+00
MO Center= 1.3D-01, 2.9D-01, -1.1D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.330224 5 C s 39 -4.982141 2 C s
72 -4.330150 3 C s 217 -4.056937 8 N s
68 3.939993 3 C s 97 -3.930579 4 C s
186 3.387121 7 C py 130 3.298556 5 C s
132 3.238958 5 C py 157 -3.179535 6 C py
Vector 263 Occ=0.000000D+00 E= 3.428757D+00
MO Center= -6.8D-01, 6.3D-01, 8.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.599086 2 C s 127 6.045003 5 C px
155 5.935004 6 C s 68 -5.386047 3 C s
184 -5.175614 7 C s 97 4.516699 4 C s
157 3.995642 6 C py 300 -3.771011 11 O s
126 -3.299172 5 C s 156 -3.178969 6 C px
Vector 264 Occ=0.000000D+00 E= 3.450969D+00
MO Center= -1.3D-01, 1.1D+00, 4.3D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -1.067344 4 C s 68 0.987586 3 C s
115 0.954201 4 C dyz 144 0.849042 5 C dyz
84 0.842143 3 C dxz 100 -0.818867 4 C pz
39 -0.803263 2 C s 109 -0.801712 4 C dyz
78 -0.777049 3 C dxz 138 -0.768960 5 C dyz
Vector 265 Occ=0.000000D+00 E= 3.468421D+00
MO Center= -5.9D-01, 6.0D-01, 9.7D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -4.911721 4 C s 68 4.630960 3 C s
126 4.119260 5 C s 155 -4.132218 6 C s
39 -4.050035 2 C s 184 4.037759 7 C s
127 -3.015935 5 C px 99 2.650373 4 C py
217 -2.656733 8 N s 271 -2.441044 10 O s
Vector 266 Occ=0.000000D+00 E= 3.476313D+00
MO Center= -3.2D-01, 7.3D-01, 5.8D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.197675 2 C s 184 -2.930498 7 C s
101 2.055933 4 C s 72 1.951506 3 C s
10 -1.595600 1 O s 68 -1.565277 3 C s
155 1.511587 6 C s 300 -1.504143 11 O s
271 1.356478 10 O s 43 -1.276948 2 C s
Vector 267 Occ=0.000000D+00 E= 3.484859D+00
MO Center= -2.2D-01, 6.4D-01, 2.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.134441 3 C s 97 -11.041633 4 C s
39 -10.917071 2 C s 126 10.316276 5 C s
155 -8.996040 6 C s 184 7.652356 7 C s
40 -5.080383 2 C px 70 -5.003225 3 C py
99 4.317383 4 C py 186 4.187906 7 C py
Vector 268 Occ=0.000000D+00 E= 3.491372D+00
MO Center= -6.0D-01, 6.2D-01, 9.6D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.728454 2 C s 68 -4.391497 3 C s
184 -3.841110 7 C s 97 3.710803 4 C s
155 3.009866 6 C s 126 -2.820360 5 C s
40 2.320722 2 C px 70 2.051041 3 C py
186 -1.622361 7 C py 10 1.585322 1 O s
Vector 269 Occ=0.000000D+00 E= 3.503582D+00
MO Center= -4.3D-01, 6.3D-01, 6.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.283345 2 C s 68 -14.578192 3 C s
126 -12.626049 5 C s 97 11.730231 4 C s
184 -11.785785 7 C s 155 11.264654 6 C s
186 -6.225274 7 C py 40 6.123402 2 C px
70 5.964120 3 C py 157 4.832891 6 C py
Vector 270 Occ=0.000000D+00 E= 3.565384D+00
MO Center= -1.9D-01, 7.2D-01, 3.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.419922 2 C s 68 -4.716419 3 C s
184 -2.823821 7 C s 70 2.701504 3 C py
40 2.656775 2 C px 72 2.492865 3 C s
128 2.322878 5 C py 93 -2.068927 4 C s
141 -2.019099 5 C dxy 102 1.760664 4 C px
Vector 271 Occ=0.000000D+00 E= 3.599476D+00
MO Center= -3.4D-01, 6.2D-01, 6.5D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.413051 5 C s 97 -4.804788 4 C s
155 -4.036434 6 C s 68 2.246494 3 C s
157 -2.226266 6 C py 186 2.138743 7 C py
198 -2.007130 7 C dxx 127 -1.841494 5 C px
99 1.728278 4 C py 142 -1.733740 5 C dxz
Vector 272 Occ=0.000000D+00 E= 3.615469D+00
MO Center= -4.4D-01, 1.0D+00, 8.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.446400 5 C s 155 -4.276736 6 C s
184 3.884003 7 C s 97 -3.426769 4 C s
39 -2.914868 2 C s 68 2.637644 3 C s
127 -2.089900 5 C px 331 2.011516 13 H s
99 1.974031 4 C py 341 -1.903920 14 H s
Vector 273 Occ=0.000000D+00 E= 3.629984D+00
MO Center= -4.1D-01, 6.6D-01, 8.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.352074 6 C s 126 -3.577053 5 C s
184 -3.563521 7 C s 156 -3.451398 6 C px
185 -3.400376 7 C px 331 -3.137841 13 H s
114 -3.061578 4 C dyy 85 2.989525 3 C dyy
341 2.713191 14 H s 97 2.451647 4 C s
Vector 274 Occ=0.000000D+00 E= 3.641222D+00
MO Center= -3.8D-01, 1.4D+00, 6.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.630983 6 C s 184 -6.565752 7 C s
126 -6.085404 5 C s 97 5.917975 4 C s
99 -4.735601 4 C py 39 4.525465 2 C s
40 4.301778 2 C px 68 -4.292027 3 C s
127 4.133293 5 C px 70 3.991035 3 C py
Vector 275 Occ=0.000000D+00 E= 3.684570D+00
MO Center= -6.3D-01, 5.8D-01, 1.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.698939 5 C s 157 -5.392863 6 C py
127 -4.858223 5 C px 97 -4.110116 4 C s
155 -3.895944 6 C s 300 3.145449 11 O s
54 -3.075001 2 C dxy 217 -2.636278 8 N s
213 -2.350546 8 N s 141 2.325757 5 C dxy
Vector 276 Occ=0.000000D+00 E= 3.696055D+00
MO Center= -1.2D+00, 1.4D+00, 1.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.827114 6 C s 127 1.173044 5 C px
126 -1.015654 5 C s 326 0.923730 12 H pz
54 0.898805 2 C dxy 184 -0.880937 7 C s
300 -0.862872 11 O s 57 0.833421 2 C dyz
160 -0.828787 6 C px 97 0.785058 4 C s
Vector 277 Occ=0.000000D+00 E= 3.741753D+00
MO Center= 4.0D-01, 1.2D+00, -5.1D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.596231 6 C s 39 1.370968 2 C s
144 1.339411 5 C dyz 184 -1.325408 7 C s
57 -1.263631 2 C dyz 126 -1.253877 5 C s
68 -1.173267 3 C s 97 1.052552 4 C s
275 -1.013503 10 O s 171 0.976133 6 C dxz
Vector 278 Occ=0.000000D+00 E= 3.748114D+00
MO Center= 2.1D-01, -3.1D-01, -3.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.361725 3 C s 102 3.034169 4 C px
54 -2.779465 2 C dxy 132 -2.453073 5 C py
130 -2.273420 5 C s 69 -2.056305 3 C px
41 -1.856342 2 C py 111 1.794348 4 C dxx
43 1.763954 2 C s 218 -1.708349 8 N px
Vector 279 Occ=0.000000D+00 E= 3.825205D+00
MO Center= -2.0D-01, 3.9D-01, 2.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.576138 6 C s 126 -16.266435 5 C s
39 16.003490 2 C s 184 -15.565374 7 C s
97 13.623049 4 C s 68 -13.434706 3 C s
40 5.857244 2 C px 70 5.433092 3 C py
99 -5.423192 4 C py 127 5.287246 5 C px
Vector 280 Occ=0.000000D+00 E= 3.839609D+00
MO Center= -3.5D-01, 2.6D+00, 7.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -0.985573 5 C s 155 0.952111 6 C s
39 0.918984 2 C s 275 -0.824051 10 O s
346 0.820011 14 H pz 68 -0.798566 3 C s
336 0.778145 13 H pz 184 -0.764214 7 C s
349 -0.682290 14 H pz 339 -0.641667 13 H pz
Vector 281 Occ=0.000000D+00 E= 3.851008D+00
MO Center= -9.3D-03, 4.7D-01, 1.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -12.505351 6 C s 126 12.368123 5 C s
39 -11.032690 2 C s 184 10.305203 7 C s
68 10.176964 3 C s 97 -9.751796 4 C s
127 -6.181537 5 C px 157 -5.424668 6 C py
112 -4.991298 4 C dxy 40 -4.699708 2 C px
Vector 282 Occ=0.000000D+00 E= 3.886383D+00
MO Center= -7.6D-01, 2.0D+00, 1.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.906350 2 C s 101 -0.887793 4 C s
336 0.796128 13 H pz 86 0.759238 3 C dyz
339 -0.743365 13 H pz 346 -0.657985 14 H pz
349 0.626624 14 H pz 80 -0.580318 3 C dyz
155 -0.562765 6 C s 73 0.556500 3 C px
Vector 283 Occ=0.000000D+00 E= 3.900117D+00
MO Center= -2.0D-01, 4.1D-01, 5.1D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.836700 5 C s 83 -2.945514 3 C dxy
101 -2.922515 4 C s 155 -2.781616 6 C s
39 -2.636599 2 C s 112 -2.620680 4 C dxy
43 2.306871 2 C s 199 2.107893 7 C dxy
72 -2.043783 3 C s 300 1.940136 11 O s
Vector 284 Occ=0.000000D+00 E= 3.907679D+00
MO Center= -1.5D-01, 5.8D-01, 6.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.433579 4 C s 43 -2.890620 2 C s
83 2.501355 3 C dxy 72 1.910780 3 C s
112 1.888376 4 C dxy 199 -1.851519 7 C dxy
126 -1.771450 5 C s 45 -1.647009 2 C py
300 -1.531313 11 O s 97 -1.516196 4 C s
Vector 285 Occ=0.000000D+00 E= 3.915964D+00
MO Center= -1.7D+00, 1.2D+00, 2.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.654413 3 C s 101 5.984049 4 C s
130 -5.292556 5 C s 132 -3.828610 5 C py
43 -3.663929 2 C s 159 -3.553576 6 C s
184 3.242205 7 C s 10 -2.577147 1 O s
188 -2.491914 7 C s 68 -2.418745 3 C s
Vector 286 Occ=0.000000D+00 E= 3.961117D+00
MO Center= -1.0D+00, 9.2D-01, 1.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.910444 3 C s 184 5.522029 7 C s
39 -5.040376 2 C s 97 -4.527232 4 C s
155 -4.417777 6 C s 64 -4.214797 3 C s
331 3.499651 13 H s 82 -2.870438 3 C dxx
70 -2.784889 3 C py 85 -2.717710 3 C dyy
Vector 287 Occ=0.000000D+00 E= 3.975333D+00
MO Center= -4.4D-01, 9.3D-01, 7.5D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.326803 7 C s 97 -4.459922 4 C s
341 -3.481920 14 H s 180 -3.316505 7 C s
351 3.067658 15 H s 155 -2.867453 6 C s
112 2.839070 4 C dxy 93 2.794888 4 C s
114 2.654571 4 C dyy 201 -2.635772 7 C dyy
Vector 288 Occ=0.000000D+00 E= 4.013289D+00
MO Center= -3.1D-01, 8.8D-01, 6.5D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.090500 5 C s 155 -6.877194 6 C s
72 3.470379 3 C s 97 -3.446121 4 C s
83 3.409394 3 C dxy 68 2.983924 3 C s
331 2.896790 13 H s 157 -2.591380 6 C py
53 2.268299 2 C dxx 127 -2.258723 5 C px
Vector 289 Occ=0.000000D+00 E= 4.036959D+00
MO Center= -2.4D-01, 6.7D-01, 4.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.208871 4 C s 68 -5.987198 3 C s
126 -4.786064 5 C s 43 4.670293 2 C s
351 4.030346 15 H s 341 3.828829 14 H s
101 -3.594240 4 C s 114 -3.512439 4 C dyy
331 -3.454130 13 H s 199 -3.433443 7 C dxy
Vector 290 Occ=0.000000D+00 E= 4.072902D+00
MO Center= -1.2D+00, 6.6D-01, 1.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -4.553632 4 C s 43 4.526830 2 C s
73 3.369965 3 C px 155 3.219089 6 C s
39 -2.413831 2 C s 45 2.210620 2 C py
102 2.047309 4 C px 130 -1.721030 5 C s
170 -1.669555 6 C dxy 184 1.676049 7 C s
Vector 291 Occ=0.000000D+00 E= 4.118449D+00
MO Center= -3.4D-01, 1.2D+00, 6.7D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -8.716067 3 C s 39 8.299922 2 C s
184 -3.704950 7 C s 35 -3.098400 2 C s
72 2.996473 3 C s 40 2.824534 2 C px
97 2.376429 4 C s 83 2.262792 3 C dxy
56 -2.136669 2 C dyy 70 2.084126 3 C py
Vector 292 Occ=0.000000D+00 E= 4.144067D+00
MO Center= 7.8D-01, 8.9D-01, -6.8D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.783918 3 C s 130 -4.901745 5 C s
102 4.696081 4 C px 68 4.358858 3 C s
43 4.166324 2 C s 73 3.559764 3 C px
97 -3.107486 4 C s 132 -2.935198 5 C py
70 -2.813147 3 C py 101 -2.773082 4 C s
Vector 293 Occ=0.000000D+00 E= 4.149291D+00
MO Center= 2.2D-01, 1.0D+00, -4.2D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -7.394063 4 C s 68 7.079513 3 C s
101 -5.799671 4 C s 43 5.138567 2 C s
39 -4.650869 2 C s 184 4.514280 7 C s
64 -4.397021 3 C s 93 3.791093 4 C s
126 3.720536 5 C s 180 -3.648698 7 C s
Vector 294 Occ=0.000000D+00 E= 4.190824D+00
MO Center= -2.4D-01, 5.6D-01, 5.5D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.763240 4 C s 43 6.136158 2 C s
101 -5.963392 4 C s 112 5.056881 4 C dxy
126 -4.652548 5 C s 155 -3.950623 6 C s
341 -3.803668 14 H s 184 3.776727 7 C s
73 3.705533 3 C px 83 3.569256 3 C dxy
Vector 295 Occ=0.000000D+00 E= 4.209765D+00
MO Center= -9.3D-01, 2.0D+00, 1.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -6.349594 6 C s 98 6.101305 4 C px
69 5.461437 3 C px 97 -5.071859 4 C s
128 -4.685125 5 C py 68 4.356420 3 C s
10 -3.368599 1 O s 126 3.045815 5 C s
72 2.807871 3 C s 101 2.806778 4 C s
Vector 296 Occ=0.000000D+00 E= 4.227448D+00
MO Center= -6.9D-01, 1.3D+00, 1.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.783036 7 C s 41 5.261776 2 C py
69 4.282423 3 C px 98 3.900043 4 C px
300 3.054096 11 O s 39 -2.908379 2 C s
127 -2.800140 5 C px 186 2.521945 7 C py
155 -2.263726 6 C s 157 -2.163321 6 C py
Vector 297 Occ=0.000000D+00 E= 4.299207D+00
MO Center= -5.3D-02, -1.6D-01, 1.5D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.545553 2 C dyy 127 3.458705 5 C px
97 2.903371 4 C s 156 -2.854052 6 C px
199 2.559631 7 C dxy 126 -2.223560 5 C s
35 2.133853 2 C s 39 -2.120774 2 C s
155 2.128659 6 C s 198 -2.109895 7 C dxx
Vector 298 Occ=0.000000D+00 E= 4.390242D+00
MO Center= -4.7D-01, -6.5D-01, 7.6D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 7.964065 6 C px 185 7.678945 7 C px
128 6.951620 5 C py 41 -6.481996 2 C py
72 5.238217 3 C s 130 -4.277168 5 C s
155 -4.067303 6 C s 69 -4.026758 3 C px
98 -3.802372 4 C px 102 3.552959 4 C px
Vector 299 Occ=0.000000D+00 E= 4.486154D+00
MO Center= -1.8D-01, 5.6D-01, 2.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 -6.684221 5 C dyy 170 6.600175 6 C dxy
56 6.493766 2 C dyy 199 5.789395 7 C dxy
126 5.735316 5 C s 64 -5.620680 3 C s
93 5.642565 4 C s 169 5.511552 6 C dxx
39 -5.290319 2 C s 111 5.289465 4 C dxx
Vector 300 Occ=0.000000D+00 E= 4.542465D+00
MO Center= -3.8D-01, 3.9D-01, 5.8D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.241173 7 C s 331 4.459939 13 H s
199 4.406881 7 C dxy 351 -4.352549 15 H s
39 -3.690524 2 C s 126 3.598286 5 C s
97 -3.069324 4 C s 170 3.068242 6 C dxy
85 -2.798130 3 C dyy 83 2.779015 3 C dxy
Vector 301 Occ=0.000000D+00 E= 4.624996D+00
MO Center= 4.3D-01, -3.0D-01, -6.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.327838 4 C dxy 97 3.284812 4 C s
213 2.880973 8 N s 341 -2.282646 14 H s
169 -2.216970 6 C dxx 143 2.189006 5 C dyy
180 2.184183 7 C s 184 -2.170126 7 C s
198 1.963485 7 C dxx 73 -1.668802 3 C px
Vector 302 Occ=0.000000D+00 E= 4.695199D+00
MO Center= -6.8D-02, 4.1D-01, 5.7D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.210998 4 C s 184 -3.369562 7 C s
68 -3.255782 3 C s 127 3.236581 5 C px
341 -3.173512 14 H s 331 2.808146 13 H s
112 2.770825 4 C dxy 155 2.690362 6 C s
114 2.639809 4 C dyy 40 2.615250 2 C px
Vector 303 Occ=0.000000D+00 E= 4.758810D+00
MO Center= 3.3D-01, -6.9D-01, -5.2D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -4.043896 8 N s 126 3.955293 5 C s
184 3.801380 7 C s 157 -3.035378 6 C py
97 -2.651744 4 C s 39 -2.400903 2 C s
68 1.990424 3 C s 186 1.964942 7 C py
127 -1.938695 5 C px 199 1.703571 7 C dxy
Vector 304 Occ=0.000000D+00 E= 4.784671D+00
MO Center= 9.0D-01, -1.7D+00, -1.4D-01, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.101023 7 C s 156 3.093831 6 C px
126 -2.438614 5 C s 128 1.924555 5 C py
39 -1.799828 2 C s 185 1.803664 7 C px
225 1.616641 8 N dyz 231 -1.527419 8 N dyz
40 -1.320293 2 C px 157 1.260742 6 C py
Vector 305 Occ=0.000000D+00 E= 4.818781D+00
MO Center= -9.1D-04, 1.3D-01, 1.7D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 3.123286 7 C dxy 43 2.918494 2 C s
170 2.760247 6 C dxy 102 2.536646 4 C px
72 2.227099 3 C s 351 -1.948457 15 H s
68 1.881199 3 C s 101 -1.808014 4 C s
112 -1.739635 4 C dxy 143 -1.729417 5 C dyy
Vector 306 Occ=0.000000D+00 E= 4.882597D+00
MO Center= 1.7D-01, -1.7D-01, -2.3D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.259923 3 C s 126 1.140944 5 C s
130 -0.946785 5 C s 155 -0.925332 6 C s
299 0.928735 11 O pz 9 0.879781 1 O pz
102 0.869909 4 C px 133 -0.857477 5 C pz
68 0.773772 3 C s 295 -0.744480 11 O pz
Vector 307 Occ=0.000000D+00 E= 4.912748D+00
MO Center= -1.6D+00, 2.1D-01, 2.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.302417 1 O pz 72 -1.293581 3 C s
275 1.289041 10 O s 246 -1.142844 9 O s
218 1.090966 8 N px 5 -1.033557 1 O pz
46 -0.995995 2 C pz 13 -0.945462 1 O pz
132 0.901264 5 C py 102 -0.882542 4 C px
Vector 308 Occ=0.000000D+00 E= 4.922553D+00
MO Center= 4.6D-01, -2.3D+00, 3.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.934144 3 C s 217 2.782690 8 N s
130 -2.436654 5 C s 132 -2.176277 5 C py
161 1.995272 6 C py 102 1.944482 4 C px
73 1.655554 3 C px 159 -1.436411 6 C s
43 1.325726 2 C s 213 -1.300935 8 N s
Vector 309 Occ=0.000000D+00 E= 4.927319D+00
MO Center= 1.8D+00, -1.3D+00, -5.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.633265 3 C s 246 -2.453186 9 O s
217 2.335716 8 N s 130 -2.275674 5 C s
160 -2.243480 6 C px 218 2.074020 8 N px
159 -1.533205 6 C s 189 1.526377 7 C px
184 1.435152 7 C s 156 1.264106 6 C px
Vector 310 Occ=0.000000D+00 E= 4.949259D+00
MO Center= 1.4D+00, -1.2D+00, -3.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.086923 3 C s 101 3.144621 4 C s
130 -2.462441 5 C s 275 -2.152739 10 O s
43 -2.086704 2 C s 132 -1.939331 5 C py
159 -1.890544 6 C s 45 -1.830388 2 C py
97 1.757536 4 C s 188 -1.615716 7 C s
Vector 311 Occ=0.000000D+00 E= 4.983417D+00
MO Center= -9.4D-01, -1.3D-01, 1.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.161681 2 C s 54 1.790053 2 C dxy
101 -1.754483 4 C s 64 -1.577076 3 C s
73 1.450399 3 C px 102 1.442411 4 C px
190 -1.419495 7 C py 182 1.398741 7 C py
85 -1.342863 3 C dyy 37 1.311099 2 C py
Vector 312 Occ=0.000000D+00 E= 5.012001D+00
MO Center= 6.9D-01, -7.1D-01, -9.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -3.317850 8 N s 170 3.253352 6 C dxy
83 -2.247031 3 C dxy 199 2.097416 7 C dxy
213 1.967459 8 N s 43 1.811042 2 C s
157 1.777514 6 C py 246 1.786382 9 O s
112 -1.633917 4 C dxy 275 1.638412 10 O s
Vector 313 Occ=0.000000D+00 E= 5.021965D+00
MO Center= -1.1D-01, 8.6D-01, 3.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.488271 3 C s 83 2.479249 3 C dxy
112 2.417712 4 C dxy 184 -2.021881 7 C s
130 -2.010788 5 C s 102 1.931108 4 C px
341 -1.744122 14 H s 331 1.726285 13 H s
73 1.713241 3 C px 132 -1.688958 5 C py
Vector 314 Occ=0.000000D+00 E= 5.146095D+00
MO Center= -7.4D-02, 6.1D-01, 7.6D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 3.187206 6 C dxy 141 -3.163451 5 C dxy
124 3.011335 5 C py 213 -2.747501 8 N s
184 2.488591 7 C s 199 2.482560 7 C dxy
155 -2.379009 6 C s 126 2.365557 5 C s
37 -2.278198 2 C py 54 -2.261545 2 C dxy
Vector 315 Occ=0.000000D+00 E= 5.178084D+00
MO Center= 3.3D-01, -9.3D-01, -5.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.480790 8 N s 126 -4.861138 5 C s
184 -4.182381 7 C s 155 3.738073 6 C s
169 -3.521835 6 C dxx 217 -3.426615 8 N s
151 -3.354570 6 C s 157 3.251269 6 C py
97 3.035396 4 C s 170 -2.916111 6 C dxy
Vector 316 Occ=0.000000D+00 E= 5.351865D+00
MO Center= 1.1D+00, -1.8D+00, -2.2D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 -3.635515 6 C py 126 3.441990 5 C s
228 3.227025 8 N dxy 213 -3.064073 8 N s
155 -2.956430 6 C s 184 2.822772 7 C s
215 -2.760840 8 N py 156 1.973092 6 C px
127 -1.764992 5 C px 151 1.698330 6 C s
Vector 317 Occ=0.000000D+00 E= 5.395642D+00
MO Center= 8.1D-01, -1.7D+00, -9.1D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 2.839780 6 C dxy 184 -2.493961 7 C s
169 -2.265599 6 C dxx 101 -2.150759 4 C s
43 1.890565 2 C s 230 1.870854 8 N dyy
180 1.832906 7 C s 227 -1.745080 8 N dxx
127 1.733635 5 C px 228 1.711330 8 N dxy
Vector 318 Occ=0.000000D+00 E= 5.589177D+00
MO Center= -2.0D+00, 8.5D-01, 2.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.564830 7 C s 40 -2.164016 2 C px
53 -1.953841 2 C dxx 199 1.620320 7 C dxy
83 -1.576364 3 C dxy 8 1.512254 1 O py
39 -1.300960 2 C s 331 -1.267376 13 H s
68 1.198619 3 C s 186 1.119892 7 C py
Vector 319 Occ=0.000000D+00 E= 5.662672D+00
MO Center= 1.2D+00, 8.3D-01, -1.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.836321 6 C s 184 -5.852620 7 C s
126 -4.345275 5 C s 157 3.884155 6 C py
127 3.729443 5 C px 97 3.521505 4 C s
39 3.186036 2 C s 186 -3.121172 7 C py
68 -2.935475 3 C s 170 -2.630821 6 C dxy
Vector 320 Occ=0.000000D+00 E= 6.014618D+00
MO Center= -9.1D-01, 7.5D-01, 1.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.248778 3 C s 101 3.608476 4 C s
130 -2.852950 5 C s 43 -2.625691 2 C s
155 -2.254339 6 C s 132 -2.072888 5 C py
45 -1.921758 2 C py 127 -1.919408 5 C px
97 -1.842321 4 C s 213 -1.779999 8 N s
Vector 321 Occ=0.000000D+00 E= 6.081287D+00
MO Center= -2.3D-02, 6.0D-01, 5.6D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.225030 3 C s 97 -3.169485 4 C s
112 -3.090303 4 C dxy 83 -3.008523 3 C dxy
199 2.639953 7 C dxy 184 2.542568 7 C s
56 2.456854 2 C dyy 143 -2.370392 5 C dyy
170 2.362817 6 C dxy 155 -2.085570 6 C s
Vector 322 Occ=0.000000D+00 E= 6.106654D+00
MO Center= 1.1D+00, -1.7D+00, -1.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.741894 4 C s 170 -2.673754 6 C dxy
184 -2.538307 7 C s 143 2.424366 5 C dyy
126 -2.329869 5 C s 155 2.297439 6 C s
68 -2.063036 3 C s 39 1.996551 2 C s
213 -1.976616 8 N s 169 -1.904460 6 C dxx
Vector 323 Occ=0.000000D+00 E= 6.269591D+00
MO Center= 1.2D+00, -2.1D+00, -2.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 1.838485 8 N px 212 -1.409219 8 N pz
239 1.344256 9 O px 246 -1.325953 9 O s
275 1.296830 10 O s 258 1.270534 9 O dxz
228 -1.027282 8 N dxy 269 1.021582 10 O py
256 -0.974380 9 O dxx 214 0.952928 8 N px
Vector 324 Occ=0.000000D+00 E= 6.625149D+00
MO Center= 9.8D-01, -2.3D+00, -5.7D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 -1.252767 6 C py 184 1.232520 7 C s
213 -1.195047 8 N s 126 1.177180 5 C s
39 -1.065390 2 C s 217 -0.873011 8 N s
254 -0.859370 9 O dyz 281 -0.807696 10 O dxz
186 0.732388 7 C py 72 0.712438 3 C s
Vector 325 Occ=0.000000D+00 E= 6.661724D+00
MO Center= 1.3D+00, -2.1D+00, -3.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.561046 3 C s 130 -1.285464 5 C s
254 -1.242120 9 O dyz 156 1.143424 6 C px
126 -0.995474 5 C s 184 0.992754 7 C s
132 -0.891909 5 C py 102 0.877089 4 C px
251 -0.835579 9 O dxy 73 0.788407 3 C px
Vector 326 Occ=0.000000D+00 E= 6.705631D+00
MO Center= 1.2D+00, -2.1D+00, -2.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.646720 8 N s 213 1.112278 8 N s
72 -1.059254 3 C s 157 1.057019 6 C py
156 -0.945747 6 C px 155 -0.910894 6 C s
161 0.756512 6 C py 253 -0.723750 9 O dyy
215 0.698960 8 N py 281 0.693497 10 O dxz
Vector 327 Occ=0.000000D+00 E= 6.720034D+00
MO Center= 1.1D+00, -2.2D+00, -1.3D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.414753 7 C s 39 -1.714496 2 C s
72 -1.239943 3 C s 214 -1.151328 8 N px
242 1.018138 9 O s 156 1.002733 6 C px
280 0.988482 10 O dxy 126 -0.945413 5 C s
186 0.949299 7 C py 271 -0.911451 10 O s
Vector 328 Occ=0.000000D+00 E= 6.735137D+00
MO Center= -1.2D+00, 6.7D-01, 1.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.566386 1 O dyz 312 1.146597 11 O dyz
28 -0.949010 1 O dyz 318 -0.695595 11 O dyz
72 0.427769 3 C s 217 0.380177 8 N s
57 0.346956 2 C dyz 102 0.338841 4 C px
130 -0.329438 5 C s 132 -0.305553 5 C py
Vector 329 Occ=0.000000D+00 E= 6.755623D+00
MO Center= 3.7D-01, 7.1D-01, -3.6D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
312 1.560741 11 O dyz 22 -1.172804 1 O dyz
318 -0.971430 11 O dyz 72 0.751031 3 C s
28 0.727628 1 O dyz 130 -0.553801 5 C s
144 0.495706 5 C dyz 132 -0.463563 5 C py
102 0.444648 4 C px 57 -0.396880 2 C dyz
Vector 330 Occ=0.000000D+00 E= 6.800087D+00
MO Center= -1.9D+00, 7.1D-01, 2.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.689518 1 O dxz 26 -1.117130 1 O dxz
310 -0.925093 11 O dxz 55 -0.618986 2 C dxz
316 0.610774 11 O dxz 142 0.340868 5 C dxz
184 0.289794 7 C s 13 -0.266980 1 O pz
155 -0.228249 6 C s 18 0.226535 1 O dxx
Vector 331 Occ=0.000000D+00 E= 6.817112D+00
MO Center= 1.2D+00, -2.0D+00, -1.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -0.936081 10 O dyz 39 0.927808 2 C s
170 -0.901189 6 C dxy 184 -0.775057 7 C s
280 -0.767342 10 O dxy 213 0.736635 8 N s
289 0.698757 10 O dyz 199 -0.623843 7 C dxy
250 -0.591502 9 O dxx 97 0.578608 4 C s
Vector 332 Occ=0.000000D+00 E= 6.821684D+00
MO Center= 1.0D+00, 4.5D-01, -1.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 1.601511 11 O dxz 316 -1.092208 11 O dxz
20 0.917914 1 O dxz 142 -0.748652 5 C dxz
26 -0.627910 1 O dxz 170 0.426696 6 C dxy
55 -0.415660 2 C dxz 173 -0.353938 6 C dyz
72 0.340868 3 C s 199 0.311367 7 C dxy
Vector 333 Occ=0.000000D+00 E= 6.861692D+00
MO Center= 1.1D+00, -2.3D+00, -1.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -2.294218 6 C px 126 2.255022 5 C s
184 -1.980659 7 C s 128 -1.522067 5 C py
157 -1.490526 6 C py 185 -1.153488 7 C px
72 1.064562 3 C s 101 1.037341 4 C s
214 0.900789 8 N px 43 -0.690176 2 C s
Vector 334 Occ=0.000000D+00 E= 6.907692D+00
MO Center= 1.2D+00, -2.2D+00, -1.9D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.662870 7 C s 156 1.209472 6 C px
251 -1.012586 9 O dxy 281 -0.860225 10 O dxz
39 -0.733356 2 C s 128 0.715625 5 C py
254 0.711362 9 O dyz 185 0.696830 7 C px
257 0.699224 9 O dxy 126 -0.599078 5 C s
Vector 335 Occ=0.000000D+00 E= 7.052107D+00
MO Center= 1.2D+00, -2.2D+00, -1.9D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.572861 8 N s 157 2.009282 6 C py
215 1.826374 8 N py 126 -1.150789 5 C s
184 -1.139522 7 C s 251 -1.137435 9 O dxy
257 1.066684 9 O dxy 186 -1.021068 7 C py
39 0.984990 2 C s 156 -0.942076 6 C px
Vector 336 Occ=0.000000D+00 E= 7.104854D+00
MO Center= -1.6D+00, 7.0D-01, 2.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.119145 1 O s 101 -2.694980 4 C s
72 -2.549562 3 C s 300 2.074980 11 O s
54 1.916393 2 C dxy 43 1.837239 2 C s
12 1.685807 1 O py 184 -1.670666 7 C s
130 1.493584 5 C s 321 -1.378491 12 H s
Vector 337 Occ=0.000000D+00 E= 7.160451D+00
MO Center= 7.7D-01, 6.8D-01, -9.7D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.386027 11 O s 155 -3.521234 6 C s
72 -3.096293 3 C s 184 2.767100 7 C s
10 -2.387691 1 O s 141 -2.192699 5 C dxy
130 2.037511 5 C s 132 2.037209 5 C py
302 2.002763 11 O py 98 1.818702 4 C px
Vector 338 Occ=0.000000D+00 E= 7.239411D+00
MO Center= -1.2D+00, 4.1D-01, 1.7D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.679700 1 O s 300 3.480023 11 O s
72 -3.421127 3 C s 130 2.397796 5 C s
40 2.338266 2 C px 101 -2.332680 4 C s
213 -2.165148 8 N s 35 -1.916138 2 C s
127 -1.910615 5 C px 132 1.788554 5 C py
Vector 339 Occ=0.000000D+00 E= 7.247476D+00
MO Center= 1.1D+00, -2.1D+00, -1.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -3.998236 10 O s 242 3.794491 9 O s
214 -2.738559 8 N px 216 1.926107 8 N pz
126 -1.806336 5 C s 300 -1.545690 11 O s
273 -1.500376 10 O py 215 -1.330062 8 N py
243 -1.275429 9 O px 97 1.109952 4 C s
Vector 340 Occ=0.000000D+00 E= 7.254103D+00
MO Center= 2.6D-01, 4.5D-01, -5.0D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 -4.497409 11 O s 10 4.224881 1 O s
68 -3.866547 3 C s 97 3.827089 4 C s
155 3.707071 6 C s 184 -3.595888 7 C s
39 2.389188 2 C s 35 -2.214839 2 C s
122 2.076472 5 C s 126 -2.071327 5 C s
Vector 341 Occ=0.000000D+00 E= 7.277819D+00
MO Center= 1.3D+00, -1.5D+00, -1.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.384348 11 O s 127 -3.764522 5 C px
97 -3.478137 4 C s 126 3.356056 5 C s
184 3.278375 7 C s 157 -3.135866 6 C py
217 -3.026047 8 N s 271 -2.904643 10 O s
242 -2.668690 9 O s 215 -2.433107 8 N py
Vector 342 Occ=0.000000D+00 E= 7.357937D+00
MO Center= -1.8D+00, 7.0D-01, 2.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.176527 1 O px 40 1.939576 2 C px
68 -1.899840 3 C s 127 -1.813196 5 C px
53 -1.691563 2 C dxx 10 1.564472 1 O s
43 -1.516757 2 C s 101 1.472659 4 C s
14 1.416897 1 O s 126 1.408195 5 C s
Vector 343 Occ=0.000000D+00 E= 7.375762D+00
MO Center= 1.0D+00, 5.8D-01, -1.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.272529 4 C s 68 -2.553231 3 C s
72 -2.540561 3 C s 127 2.278508 5 C px
130 2.140582 5 C s 43 -2.110584 2 C s
301 2.093512 11 O px 102 -2.081666 4 C px
184 -2.017113 7 C s 73 -1.782637 3 C px
Vector 344 Occ=0.000000D+00 E= 8.475277D+00
MO Center= -4.9D-01, 1.1D+00, 7.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.835949 3 C s 39 3.376987 2 C s
93 3.298149 4 C s 180 2.935714 7 C s
122 2.650139 5 C s 35 2.446729 2 C s
217 -2.457162 8 N s 97 2.394727 4 C s
126 2.386664 5 C s 155 2.365886 6 C s
Vector 345 Occ=0.000000D+00 E= 8.582488D+00
MO Center= -4.4D-01, 7.8D-01, 7.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.180420 2 C s 126 -4.049389 5 C s
93 -3.557732 4 C s 180 3.551980 7 C s
35 3.321119 2 C s 122 -3.184378 5 C s
52 -1.747286 2 C dzz 47 -1.736133 2 C dxx
140 1.735562 5 C dxx 50 -1.715155 2 C dyy
Vector 346 Occ=0.000000D+00 E= 8.588396D+00
MO Center= -2.9D-01, 5.6D-01, 4.6D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.098143 6 C s 155 3.869370 6 C s
64 -3.597044 3 C s 217 -2.915869 8 N s
180 2.778250 7 C s 68 -2.658847 3 C s
122 2.237927 5 C s 168 -2.005986 6 C dzz
163 -1.982273 6 C dxx 166 -1.984111 6 C dyy
Vector 347 Occ=0.000000D+00 E= 8.788309D+00
MO Center= -4.2D-01, 7.4D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.394098 5 C s 39 5.617669 2 C s
155 -4.525374 6 C s 68 -3.605077 3 C s
35 3.181316 2 C s 122 2.907064 5 C s
151 -2.268780 6 C s 97 -2.205358 4 C s
53 -2.180671 2 C dxx 64 -2.124338 3 C s
Vector 348 Occ=0.000000D+00 E= 8.806174D+00
MO Center= -4.1D-01, 8.6D-01, 7.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.686699 4 C s 184 5.360938 7 C s
68 -4.548693 3 C s 155 -4.076608 6 C s
180 3.135117 7 C s 93 3.089766 4 C s
43 2.637472 2 C s 64 -2.507319 3 C s
101 -2.354597 4 C s 151 -2.339566 6 C s
Vector 349 Occ=0.000000D+00 E= 8.929321D+00
MO Center= -4.6D-01, 6.9D-01, 7.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.718898 7 C s 39 7.543130 2 C s
155 7.526858 6 C s 126 -7.296345 5 C s
97 7.206050 4 C s 68 -7.054184 3 C s
180 -2.213025 7 C s 151 1.965826 6 C s
93 1.884166 4 C s 64 -1.850097 3 C s
Vector 350 Occ=0.000000D+00 E= 1.258595D+01
MO Center= 9.2D-01, -1.7D+00, -1.5D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.938676 8 N s 209 6.852245 8 N s
226 -3.236493 8 N dzz 221 -3.217610 8 N dxx
224 -3.229026 8 N dyy 227 -2.649054 8 N dxx
230 -2.622066 8 N dyy 232 -2.606200 8 N dzz
205 -1.849413 8 N s 217 -1.240351 8 N s
Vector 351 Occ=0.000000D+00 E= 1.759809D+01
MO Center= -2.0D+00, 9.8D-02, 2.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.527147 1 O s 10 5.799046 1 O s
18 -2.846724 1 O dxx 21 -2.833274 1 O dyy
23 -2.845246 1 O dzz 14 -2.583469 1 O s
267 -2.579466 10 O s 24 -2.401097 1 O dxx
29 -2.398252 1 O dzz 27 -2.376465 1 O dyy
Vector 352 Occ=0.000000D+00 E= 1.763231D+01
MO Center= 1.9D-01, -1.2D+00, -8.0D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.692166 8 N s 238 4.585136 9 O s
242 4.347700 9 O s 267 4.151603 10 O s
6 3.876945 1 O s 271 3.862853 10 O s
10 3.549035 1 O s 246 -3.515996 9 O s
72 3.478742 3 C s 275 -3.052702 10 O s
Vector 353 Occ=0.000000D+00 E= 1.765868D+01
MO Center= 2.1D+00, 3.3D-01, -2.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 6.979211 11 O s 300 6.798689 11 O s
217 4.051053 8 N s 126 3.672905 5 C s
155 -3.203828 6 C s 308 -3.088696 11 O dxx
313 -3.082782 11 O dzz 311 -3.062973 11 O dyy
97 -2.801302 4 C s 314 -2.640137 11 O dxx
Vector 354 Occ=0.000000D+00 E= 1.782923D+01
MO Center= 1.2D+00, -2.2D+00, -2.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.635523 9 O s 275 -6.602241 10 O s
242 -5.796294 9 O s 271 5.774585 10 O s
238 -5.251265 9 O s 267 5.212866 10 O s
218 -3.643166 8 N px 220 2.725656 8 N pz
250 2.357469 9 O dxx 253 2.350198 9 O dyy
Vector 355 Occ=0.000000D+00 E= 3.454916D+01
MO Center= -4.4D-01, 1.1D+00, 7.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.554831 4 C s 39 4.111119 2 C s
64 3.455080 3 C s 155 3.436148 6 C s
93 3.305249 4 C s 180 2.907019 7 C s
101 -2.818821 4 C s 43 2.675947 2 C s
217 -2.607950 8 N s 89 -2.518748 4 C s
Vector 356 Occ=0.000000D+00 E= 3.548526D+01
MO Center= -8.7D-01, 1.2D+00, 1.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.811825 3 C s 184 -5.594568 7 C s
97 -4.846306 4 C s 64 4.030601 3 C s
155 3.552988 6 C s 60 -3.352427 3 C s
43 -2.947340 2 C s 85 -2.807689 3 C dyy
180 -2.817761 7 C s 176 2.502947 7 C s
Vector 357 Occ=0.000000D+00 E= 3.564016D+01
MO Center= -7.2D-01, 1.2D+00, 1.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.994588 2 C s 97 -4.260884 4 C s
126 4.084521 5 C s 35 3.615561 2 C s
93 -3.295862 4 C s 31 -3.153584 2 C s
68 -2.995545 3 C s 53 -2.635710 2 C dxx
89 2.542294 4 C s 184 -2.313078 7 C s
Vector 358 Occ=0.000000D+00 E= 3.571419D+01
MO Center= 1.2D-01, 4.2D-01, -9.4D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.583933 5 C s 155 -5.371247 6 C s
180 -4.129087 7 C s 122 3.562688 5 C s
118 -3.086623 5 C s 93 2.784367 4 C s
176 2.605794 7 C s 143 -2.499128 5 C dyy
140 -2.442219 5 C dxx 145 -2.109214 5 C dzz
Vector 359 Occ=0.000000D+00 E= 3.588280D+01
MO Center= -2.5D-01, 2.1D-01, 3.5D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.265894 6 C s 39 -4.536688 2 C s
151 4.540157 6 C s 35 -3.339437 2 C s
147 -3.339926 6 C s 122 2.985869 5 C s
217 -2.877718 8 N s 172 -2.633874 6 C dyy
31 2.452127 2 C s 169 -2.176767 6 C dxx
Vector 360 Occ=0.000000D+00 E= 3.629791D+01
MO Center= -3.2D-01, 5.3D-01, 5.2D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.724165 6 C s 126 4.468194 5 C s
184 4.478661 7 C s 39 -3.719958 2 C s
97 -3.378643 4 C s 180 3.306044 7 C s
151 -3.181804 6 C s 122 2.911744 5 C s
68 2.846800 3 C s 93 -2.787045 4 C s
Vector 361 Occ=0.000000D+00 E= 5.060990D+01
MO Center= 9.2D-01, -1.7D+00, -1.5D-01, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.895354 8 N s 209 5.546037 8 N s
205 -4.501827 8 N s 230 -2.745481 8 N dyy
227 -2.715558 8 N dxx 232 -2.676783 8 N dzz
204 2.647914 8 N s 226 -2.655653 8 N dzz
221 -2.627870 8 N dxx 224 -2.631759 8 N dyy
Vector 362 Occ=0.000000D+00 E= 6.697593D+01
MO Center= 2.5D-01, -1.7D+00, -3.6D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.619895 8 N s 271 4.531904 10 O s
242 4.297050 9 O s 275 -3.729716 10 O s
246 -3.641380 9 O s 267 3.392323 10 O s
238 3.159558 9 O s 10 -3.088109 1 O s
72 2.962641 3 C s 263 -2.827815 10 O s
Vector 363 Occ=0.000000D+00 E= 6.712972D+01
MO Center= -1.9D+00, 9.6D-02, 2.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.920076 1 O s 217 4.690480 8 N s
6 4.505366 1 O s 2 -3.733233 1 O s
72 2.944826 3 C s 14 -2.852095 1 O s
242 2.712383 9 O s 246 -2.688123 9 O s
43 2.597688 2 C s 39 2.580616 2 C s
Vector 364 Occ=0.000000D+00 E= 6.736124D+01
MO Center= 2.0D+00, 7.5D-01, -2.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.455499 11 O s 296 5.024414 11 O s
126 4.538208 5 C s 292 -4.250146 11 O s
155 -3.988194 6 C s 97 -3.785320 4 C s
127 -3.188944 5 C px 68 3.120008 3 C s
184 2.938661 7 C s 304 -2.858297 11 O s
Vector 365 Occ=0.000000D+00 E= 6.773233D+01
MO Center= 1.1D+00, -2.2D+00, -1.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -7.547266 10 O s 246 7.432757 9 O s
271 6.062301 10 O s 242 -5.992163 9 O s
218 -4.160875 8 N px 267 3.655593 10 O s
238 -3.612141 9 O s 263 -3.138798 10 O s
220 3.116716 8 N pz 234 3.102059 9 O s
center of mass
--------------
x = 0.04163875 y = -0.10289768 z = -0.00605010
moments of inertia (a.u.)
------------------
1380.067415087909 453.334077357143 262.088819514583
453.334077357143 1615.860108727218 -54.180886377575
262.088819514583 -54.180886377575 2852.807799343062
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 -0.711314 -0.421659 -0.421659 0.132005
1 0 1 0 2.649986 1.656388 1.656388 -0.662790
1 0 0 1 0.160807 0.005133 0.005133 0.150540
2 2 0 0 -44.103026 -430.884000 -430.884000 817.664974
2 1 1 0 2.282212 115.895609 115.895609 -229.509005
2 1 0 1 0.865774 68.899231 68.899231 -136.932687
2 0 2 0 -43.941834 -371.327551 -371.327551 698.713267
2 0 1 1 0.461178 -13.800178 -13.800178 28.061535
2 0 0 2 -48.492170 -42.530804 -42.530804 36.569437
Line search:
step= 1.00 grad=-2.5D-06 hess= 6.3D-07 energy= -586.756000 mode=accept
new step= 1.00 predicted energy= -586.756000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 10
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -3.17118098 0.72383086 0.44086883
2 C 6.0000 -1.81173871 0.78426752 0.25932725
3 C 6.0000 -1.10234236 1.98973613 0.16892614
4 C 6.0000 0.27670422 1.97850805 -0.01792244
5 C 6.0000 0.99506143 0.77986288 -0.13580788
6 C 6.0000 0.26202890 -0.42218677 -0.04124186
7 C 6.0000 -1.11777023 -0.41909914 0.16718858
8 N 7.0000 0.91606653 -1.73963254 -0.14804796
9 O 8.0000 1.95944178 -1.81309619 -0.80280626
10 O 8.0000 0.35819545 -2.69277249 0.41419035
11 O 8.0000 2.34760409 0.76571106 -0.29580560
12 H 1.0000 -3.52392343 1.62696755 0.48829205
13 H 1.0000 -1.62678294 2.94440145 0.24767561
14 H 1.0000 0.81931244 2.92478670 -0.07380535
15 H 1.0000 -1.63916785 -1.36948208 0.25785657
16 H 1.0000 2.66380785 1.68410302 -0.25841804
Atomic Mass
-----------
O 15.994910
C 12.000000
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 596.8088063694
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.1320048877 -0.6627896632 0.1505402706
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 369
number of shells: 151
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 18.0 434
C 0.70 49 15.0 434
N 0.65 49 16.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 764
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.72785E-07
Largest S eigenvalue : 8.24710E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
6.73D-07 1.76D-06 6.05D-06 8.25D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Time after variat. SCF: 3841.4
Time prior to 1st pass: 3841.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250574
Stack Space remaining (MW): 62.26 62256852
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -586.7559996268 -1.18D+03 3.89D-07 8.76D-09 3869.4
d= 0,ls=0.0,diis 2 -586.7559996236 3.24D-09 2.94D-07 3.12D-08 3897.4
Total DFT energy = -586.755999623587
One electron energy = -1984.811047114564
Coulomb energy = 876.197836889858
Exchange-Corr. energy = -74.951595768311
Nuclear repulsion energy = 596.808806369430
Numeric. integr. density = 79.999993359555
Total iterative time = 56.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.881137D+01
MO Center= 2.3D+00, 7.7D-01, -3.0D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.553295 11 O s 292 0.461799 11 O s
300 0.047620 11 O s 126 0.029621 5 C s
155 -0.026628 6 C s
Vector 2 Occ=2.000000D+00 E=-1.880714D+01
MO Center= -3.2D+00, 7.2D-01, 4.4D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.553288 1 O s 2 0.461856 1 O s
10 0.043437 1 O s
Vector 3 Occ=2.000000D+00 E=-1.878146D+01
MO Center= 2.0D+00, -1.8D+00, -8.0D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.553241 9 O s 234 0.461878 9 O s
246 -0.056026 9 O s 242 0.048544 9 O s
217 0.038528 8 N s
Vector 4 Occ=2.000000D+00 E=-1.878062D+01
MO Center= 3.6D-01, -2.7D+00, 4.1D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.553245 10 O s 263 0.461876 10 O s
275 -0.055371 10 O s 271 0.048335 10 O s
217 0.037975 8 N s 72 0.032004 3 C s
Vector 5 Occ=2.000000D+00 E=-1.420910D+01
MO Center= 9.2D-01, -1.7D+00, -1.5D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.559856 8 N s 205 0.455966 8 N s
213 0.054330 8 N s 209 0.027187 8 N s
Vector 6 Occ=2.000000D+00 E=-9.984933D+00
MO Center= 1.0D+00, 7.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565884 5 C s 118 0.450591 5 C s
126 0.056855 5 C s 122 0.040973 5 C s
Vector 7 Occ=2.000000D+00 E=-9.974064D+00
MO Center= -1.8D+00, 7.8D-01, 2.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565873 2 C s 31 0.450625 2 C s
39 0.071015 2 C s 35 0.037200 2 C s
53 -0.025409 2 C dxx
Vector 8 Occ=2.000000D+00 E=-9.959821D+00
MO Center= 2.6D-01, -4.2D-01, -4.1D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565845 6 C s 147 0.450450 6 C s
155 0.061751 6 C s 151 0.037852 6 C s
217 -0.030271 8 N s 172 -0.025756 6 C dyy
Vector 9 Occ=2.000000D+00 E=-9.926455D+00
MO Center= -1.1D+00, 2.0D+00, 1.7D-01, r^2= 6.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.560482 3 C s 60 0.446478 3 C s
88 0.077097 4 C s 89 0.061516 4 C s
68 0.043581 3 C s 64 0.043279 3 C s
155 0.028806 6 C s
Vector 10 Occ=2.000000D+00 E=-9.924987D+00
MO Center= 2.5D-01, 2.0D+00, -1.4D-02, r^2= 6.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.560492 4 C s 89 0.446471 4 C s
59 -0.077191 3 C s 60 -0.061386 3 C s
97 0.047490 4 C s 93 0.040712 4 C s
184 0.030623 7 C s
Vector 11 Occ=2.000000D+00 E=-9.917954D+00
MO Center= -1.1D+00, -4.2D-01, 1.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565769 7 C s 176 0.450543 7 C s
180 0.046373 7 C s 101 -0.038334 4 C s
43 0.035668 2 C s 97 0.035509 4 C s
184 0.031035 7 C s
Vector 12 Occ=2.000000D+00 E=-1.127599D+00
MO Center= 1.0D+00, -2.0D+00, -1.8D-01, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.397826 8 N s 238 0.266160 9 O s
267 0.259094 10 O s 242 0.147764 9 O s
271 0.144553 10 O s 213 0.142474 8 N s
205 -0.139155 8 N s 204 -0.093441 8 N s
234 -0.090732 9 O s 217 0.088555 8 N s
Vector 13 Occ=2.000000D+00 E=-1.004895D+00
MO Center= 2.1D+00, 8.8D-01, -2.5D-01, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.498879 11 O s 300 0.335806 11 O s
292 -0.168461 11 O s 126 0.159423 5 C s
122 0.145115 5 C s 155 -0.117031 6 C s
291 -0.110465 11 O s 127 -0.092615 5 C px
97 -0.087562 4 C s 360 0.085857 16 H s
Vector 14 Occ=2.000000D+00 E=-9.972149D-01
MO Center= -2.9D+00, 8.7D-01, 4.1D-01, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.504697 1 O s 10 0.331546 1 O s
2 -0.169975 1 O s 35 0.144978 2 C s
39 0.117520 2 C s 1 -0.111496 1 O s
320 0.087409 12 H s 184 -0.080008 7 C s
36 -0.072653 2 C px 68 -0.068188 3 C s
Vector 15 Occ=2.000000D+00 E=-9.645310D-01
MO Center= 1.1D+00, -2.0D+00, -1.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.355066 9 O s 267 -0.356312 10 O s
271 -0.236670 10 O s 242 0.233801 9 O s
210 0.155334 8 N px 234 -0.119452 9 O s
263 0.120031 10 O s 212 -0.117221 8 N pz
206 0.108675 8 N px 211 0.082795 8 N py
Vector 16 Occ=2.000000D+00 E=-8.152372D-01
MO Center= -2.2D-01, 4.5D-01, 3.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.263836 6 C s 180 0.206793 7 C s
93 0.179452 4 C s 122 0.178009 5 C s
64 0.176702 3 C s 35 0.158596 2 C s
296 -0.105254 11 O s 147 -0.095148 6 C s
6 -0.090595 1 O s 184 0.080611 7 C s
Vector 17 Occ=2.000000D+00 E=-7.430209D-01
MO Center= -4.0D-02, 3.2D-01, 8.9D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.259669 6 C s 64 0.246215 3 C s
93 0.222814 4 C s 211 -0.132385 8 N py
209 -0.128622 8 N s 267 0.122962 10 O s
35 0.119843 2 C s 238 0.115595 9 O s
217 0.113627 8 N s 271 0.097755 10 O s
Vector 18 Occ=2.000000D+00 E=-7.016101D-01
MO Center= -5.8D-01, 6.6D-01, 9.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.265957 2 C s 180 0.255095 7 C s
122 -0.241096 5 C s 93 -0.205124 4 C s
296 0.114026 11 O s 6 -0.110453 1 O s
184 0.101139 7 C s 176 -0.094378 7 C s
31 -0.091422 2 C s 43 -0.084507 2 C s
Vector 19 Occ=2.000000D+00 E=-6.472045D-01
MO Center= 1.2D-02, 2.1D-01, 2.8D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.262867 3 C s 122 -0.216888 5 C s
209 0.216017 8 N s 180 -0.154976 7 C s
267 -0.145583 10 O s 238 -0.141690 9 O s
153 -0.133077 6 C py 213 0.129182 8 N s
271 -0.128545 10 O s 211 0.127488 8 N py
Vector 20 Occ=2.000000D+00 E=-5.985745D-01
MO Center= 2.9D-01, 8.4D-01, -1.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.221350 4 C s 180 0.181526 7 C s
35 -0.173374 2 C s 122 -0.148620 5 C s
97 0.128992 4 C s 297 0.123911 11 O px
298 0.122880 11 O py 124 0.119612 5 C py
152 -0.106513 6 C px 361 0.100389 16 H s
Vector 21 Occ=2.000000D+00 E=-5.740131D-01
MO Center= -1.2D+00, 4.7D-01, 1.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.177019 8 N s 7 0.175175 1 O px
8 -0.137168 1 O py 151 -0.137309 6 C s
35 0.133029 2 C s 11 0.122924 1 O px
321 -0.122562 12 H s 3 0.120045 1 O px
93 0.118857 4 C s 238 -0.119197 9 O s
Vector 22 Occ=2.000000D+00 E=-5.274209D-01
MO Center= 5.6D-01, 5.4D-01, -7.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.226438 3 C s 130 -0.168983 5 C s
102 0.159218 4 C px 297 -0.159162 11 O px
123 0.150473 5 C px 184 0.137109 7 C s
298 -0.136977 11 O py 132 -0.123769 5 C py
180 0.120635 7 C s 209 -0.117155 8 N s
Vector 23 Occ=2.000000D+00 E=-5.080483D-01
MO Center= 1.4D-01, -5.7D-01, 7.5D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -0.200851 10 O s 267 -0.193423 10 O s
209 0.191383 8 N s 242 -0.165849 9 O s
238 -0.164166 9 O s 151 -0.154983 6 C s
297 -0.143179 11 O px 7 -0.140414 1 O px
101 -0.132832 4 C s 180 0.122022 7 C s
Vector 24 Occ=2.000000D+00 E=-4.872359D-01
MO Center= 3.4D-01, -3.4D-01, -8.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.195286 4 C s 210 0.165372 8 N px
212 0.166188 8 N pz 72 0.163115 3 C s
43 -0.143653 2 C s 241 0.129093 9 O pz
124 -0.120650 5 C py 65 0.116382 3 C px
94 -0.113787 4 C px 37 -0.110994 2 C py
Vector 25 Occ=2.000000D+00 E=-4.748571D-01
MO Center= 4.7D-01, -7.3D-01, -8.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.217836 8 N pz 72 0.182594 3 C s
211 0.144516 8 N py 208 0.142193 8 N pz
239 0.141842 9 O px 270 0.135658 10 O pz
216 0.132883 8 N pz 130 -0.128643 5 C s
242 0.118308 9 O s 238 0.116422 9 O s
Vector 26 Occ=2.000000D+00 E=-4.638707D-01
MO Center= -3.0D-01, -5.7D-01, 1.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 0.194682 10 O s 267 0.174647 10 O s
211 0.141426 8 N py 212 -0.140105 8 N pz
269 -0.124777 10 O py 36 0.115965 2 C px
7 -0.112831 1 O px 331 -0.112682 13 H s
268 -0.108422 10 O px 43 0.102564 2 C s
Vector 27 Occ=2.000000D+00 E=-4.523981D-01
MO Center= 5.9D-01, -9.1D-01, -1.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -0.214536 9 O s 210 0.203936 8 N px
238 -0.177514 9 O s 271 0.171264 10 O s
239 -0.147995 9 O px 269 -0.145165 10 O py
267 0.139765 10 O s 206 0.133050 8 N px
241 0.130652 9 O pz 65 -0.110643 3 C px
Vector 28 Occ=2.000000D+00 E=-4.186679D-01
MO Center= -2.2D-01, 1.1D+00, 5.6D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.208610 4 C py 341 0.191268 14 H s
91 0.145959 4 C py 340 0.144319 14 H s
182 0.142791 7 C py 351 -0.135296 15 H s
64 -0.114981 3 C s 122 -0.115060 5 C s
35 0.110610 2 C s 151 0.111058 6 C s
Vector 29 Occ=2.000000D+00 E=-4.036756D-01
MO Center= -5.0D-01, 5.2D-01, 5.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.179869 7 C px 152 0.165694 6 C px
177 -0.128864 7 C px 37 -0.123317 2 C py
331 0.119835 13 H s 7 -0.115612 1 O px
148 0.115957 6 C px 66 0.113645 3 C py
65 -0.097048 3 C px 122 0.093723 5 C s
Vector 30 Occ=2.000000D+00 E=-3.994332D-01
MO Center= -1.6D-01, 6.9D-01, 3.1D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.172983 5 C pz 299 0.172597 11 O pz
38 0.154758 2 C pz 9 0.146860 1 O pz
303 0.144812 11 O pz 13 0.124292 1 O pz
295 0.117268 11 O pz 96 0.114589 4 C pz
67 0.110004 3 C pz 121 0.109951 5 C pz
Vector 31 Occ=2.000000D+00 E=-3.872553D-01
MO Center= -7.8D-01, 3.9D-01, 1.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.189447 1 O py 10 -0.170301 1 O s
351 0.154374 15 H s 297 0.144218 11 O px
12 0.140241 1 O py 298 -0.135515 11 O py
6 -0.134384 1 O s 4 0.132221 1 O py
182 -0.129178 7 C py 186 -0.129333 7 C py
Vector 32 Occ=2.000000D+00 E=-3.712976D-01
MO Center= -5.8D-01, 7.7D-01, 8.8D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.239010 1 O pz 299 -0.228943 11 O pz
13 0.205505 1 O pz 303 -0.195094 11 O pz
38 0.172031 2 C pz 5 0.162809 1 O pz
295 -0.155873 11 O pz 125 -0.150251 5 C pz
34 0.110938 2 C pz 121 -0.097369 5 C pz
Vector 33 Occ=2.000000D+00 E=-3.464858D-01
MO Center= 5.5D-01, 9.3D-01, -5.9D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 0.231444 11 O py 101 -0.191310 4 C s
300 -0.177343 11 O s 302 0.176165 11 O py
72 -0.161692 3 C s 294 0.161012 11 O py
297 -0.158907 11 O px 94 -0.152974 4 C px
65 0.145512 3 C px 8 0.144311 1 O py
Vector 34 Occ=2.000000D+00 E=-3.379880D-01
MO Center= -1.4D+00, 8.4D-01, 2.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.185632 1 O py 72 -0.175942 3 C s
37 -0.169683 2 C py 10 -0.159464 1 O s
41 -0.155010 2 C py 66 0.155516 3 C py
12 0.144082 1 O py 182 0.136618 7 C py
4 0.129945 1 O py 130 0.128750 5 C s
Vector 35 Occ=2.000000D+00 E=-2.985329D-01
MO Center= -3.7D-01, 6.6D-01, 5.6D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.243543 1 O pz 299 0.240972 11 O pz
13 0.216015 1 O pz 303 0.212534 11 O pz
5 0.166134 1 O pz 295 0.164245 11 O pz
154 -0.135960 6 C pz 96 -0.119793 4 C pz
183 -0.119253 7 C pz 67 -0.116717 3 C pz
Vector 36 Occ=2.000000D+00 E=-2.753990D-01
MO Center= 1.1D+00, -2.1D+00, -1.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.311599 3 C s 241 0.262255 9 O pz
270 -0.260673 10 O pz 130 -0.250263 5 C s
217 0.237024 8 N s 245 0.228832 9 O pz
274 -0.228766 10 O pz 237 0.179171 9 O pz
266 -0.178474 10 O pz 239 0.176783 9 O px
Vector 37 Occ=2.000000D+00 E=-2.697279D-01
MO Center= -1.9D-01, 1.2D-01, 1.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.189965 3 C pz 154 -0.188083 6 C pz
96 0.185789 4 C pz 268 0.183176 10 O px
272 0.163290 10 O px 183 -0.156484 7 C pz
71 0.147549 3 C pz 158 -0.146910 6 C pz
100 0.145207 4 C pz 264 0.127197 10 O px
Vector 38 Occ=2.000000D+00 E=-2.590124D-01
MO Center= 9.8D-01, -1.8D+00, -1.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.265750 9 O py 244 0.239080 9 O py
269 0.239033 10 O py 273 0.206526 10 O py
217 -0.196491 8 N s 236 0.185867 9 O py
265 0.169166 10 O py 268 -0.124452 10 O px
272 -0.122061 10 O px 153 0.120451 6 C py
Vector 39 Occ=2.000000D+00 E=-2.379444D-01
MO Center= 9.9D-01, -1.8D+00, -2.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.307227 9 O py 244 0.282007 9 O py
268 0.218013 10 O px 236 0.211430 9 O py
272 0.189911 10 O px 264 0.151735 10 O px
270 -0.150448 10 O pz 273 -0.132207 10 O py
274 -0.128030 10 O pz 269 -0.122984 10 O py
Vector 40 Occ=2.000000D+00 E=-2.105866D-01
MO Center= -4.6D-01, 7.0D-01, 6.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.206005 1 O pz 299 -0.195728 11 O pz
13 0.193865 1 O pz 38 -0.184182 2 C pz
303 -0.184547 11 O pz 125 0.180081 5 C pz
42 -0.166187 2 C pz 129 0.162983 5 C pz
5 0.140872 1 O pz 183 -0.138531 7 C pz
Vector 41 Occ=0.000000D+00 E=-1.211475D-01
MO Center= 6.0D-01, -1.1D+00, -1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.317893 3 C s 216 -0.254128 8 N pz
212 -0.239374 8 N pz 130 -0.211657 5 C s
245 0.204347 9 O pz 274 0.196196 10 O pz
241 0.193891 9 O pz 270 0.183632 10 O pz
71 -0.166331 3 C pz 214 -0.164884 8 N px
Vector 42 Occ=0.000000D+00 E=-6.306855D-02
MO Center= -5.7D-02, 5.5D-01, 1.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.445105 4 C pz 100 0.330392 4 C pz
162 -0.327538 6 C pz 191 0.315605 7 C pz
75 -0.296549 3 C pz 187 0.279302 7 C pz
96 0.238427 4 C pz 220 0.228347 8 N pz
246 0.206992 9 O s 71 -0.204384 3 C pz
Vector 43 Occ=0.000000D+00 E=-4.103414D-02
MO Center= -3.1D-01, 1.7D+00, 2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.775410 2 C s 343 -0.773297 14 H s
333 -0.753715 13 H s 217 0.621505 8 N s
74 0.521944 3 C py 161 0.487381 6 C py
101 -0.451098 4 C s 103 0.443571 4 C py
45 0.437232 2 C py 188 0.405526 7 C s
Vector 44 Occ=0.000000D+00 E=-3.929778D-02
MO Center= -1.2D+00, 1.6D+00, -1.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.076713 2 C s 333 -0.950918 13 H s
343 -0.752524 14 H s 74 0.708355 3 C py
72 0.652607 3 C s 102 0.624418 4 C px
101 -0.503020 4 C s 161 0.496196 6 C py
323 -0.465696 12 H s 45 0.401352 2 C py
Vector 45 Occ=0.000000D+00 E=-3.466885D-02
MO Center= 1.2D-01, 2.3D+00, 8.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -1.691546 4 C s 43 1.668709 2 C s
72 1.355481 3 C s 103 -1.185823 4 C py
343 1.119640 14 H s 130 -1.093593 5 C s
74 0.985276 3 C py 73 0.954484 3 C px
102 0.835295 4 C px 333 -0.699403 13 H s
Vector 46 Occ=0.000000D+00 E=-9.168288D-03
MO Center= -3.3D-01, 2.7D+00, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.497332 4 C s 72 2.435828 3 C s
333 -1.767600 13 H s 343 -1.664313 14 H s
217 -1.093131 8 N s 43 -1.000693 2 C s
73 -0.932317 3 C px 323 0.848832 12 H s
102 0.805265 4 C px 363 0.793687 16 H s
Vector 47 Occ=0.000000D+00 E= 8.548930D-03
MO Center= -1.2D+00, -1.0D+00, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 3.573199 15 H s 43 -3.238579 2 C s
102 -3.165551 4 C px 190 3.054597 7 C py
101 2.894864 4 C s 161 -2.806367 6 C py
217 -2.548899 8 N s 132 2.120744 5 C py
45 -1.790131 2 C py 189 1.793363 7 C px
Vector 48 Occ=0.000000D+00 E= 2.163257D-02
MO Center= -9.2D-01, 5.9D-01, 1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.911485 3 C s 130 -4.185550 5 C s
333 -3.609785 13 H s 217 3.507566 8 N s
102 3.107429 4 C px 74 2.766459 3 C py
353 2.579623 15 H s 132 -2.204670 5 C py
159 -2.187429 6 C s 188 -1.845797 7 C s
Vector 49 Occ=0.000000D+00 E= 3.378577D-02
MO Center= -2.9D-01, 2.1D+00, -9.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.920024 14 H s 103 -4.616696 4 C py
333 -3.889203 13 H s 72 3.361707 3 C s
101 -3.313711 4 C s 74 3.062080 3 C py
43 2.809521 2 C s 130 -1.987520 5 C s
363 -1.702941 16 H s 73 1.658054 3 C px
Vector 50 Occ=0.000000D+00 E= 3.819913D-02
MO Center= -5.2D-01, 1.6D+00, 3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 1.203626 9 O s 72 1.008920 3 C s
162 -0.978671 6 C pz 218 -0.864456 8 N px
220 0.845787 8 N pz 275 -0.784923 10 O s
343 0.780768 14 H s 133 0.758630 5 C pz
43 0.708445 2 C s 75 0.680888 3 C pz
Vector 51 Occ=0.000000D+00 E= 5.564320D-02
MO Center= -2.2D-01, 8.4D-01, 3.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.982814 3 C s 130 -3.591017 5 C s
159 -2.628604 6 C s 160 -2.133768 6 C px
217 2.119121 8 N s 132 -2.066082 5 C py
101 2.021731 4 C s 44 -1.895171 2 C px
188 -1.818805 7 C s 161 1.713180 6 C py
Vector 52 Occ=0.000000D+00 E= 5.806330D-02
MO Center= -3.0D-01, -2.0D-01, -3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.567945 3 C s 130 -6.062351 5 C s
159 -3.864097 6 C s 102 3.748948 4 C px
132 -3.597639 5 C py 44 -3.328999 2 C px
161 3.242032 6 C py 73 3.193299 3 C px
160 -2.930971 6 C px 333 2.826319 13 H s
Vector 53 Occ=0.000000D+00 E= 6.162930D-02
MO Center= -8.2D-01, 2.1D+00, 1.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.336413 2 C s 130 2.071065 5 C s
323 -2.063102 12 H s 343 -2.012336 14 H s
102 1.998536 4 C px 188 1.914322 7 C s
45 1.872027 2 C py 73 -1.862364 3 C px
159 1.866908 6 C s 333 -1.688811 13 H s
Vector 54 Occ=0.000000D+00 E= 6.900639D-02
MO Center= 6.5D-01, 1.1D+00, -6.3D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.932036 4 C s 43 -4.810963 2 C s
44 -3.970574 2 C px 74 -3.550678 3 C py
102 -3.412636 4 C px 363 3.255764 16 H s
353 -2.915530 15 H s 73 -2.893821 3 C px
190 -2.666958 7 C py 323 -2.517346 12 H s
Vector 55 Occ=0.000000D+00 E= 7.166322D-02
MO Center= -3.4D-01, 4.6D-01, 6.0D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.686949 3 C s 102 1.641125 4 C px
132 -1.547238 5 C py 130 -1.490828 5 C s
75 -1.198060 3 C pz 101 0.864530 4 C s
343 -0.849210 14 H s 161 0.815249 6 C py
133 0.789601 5 C pz 159 -0.750934 6 C s
Vector 56 Occ=0.000000D+00 E= 8.085468D-02
MO Center= -9.5D-01, 1.5D+00, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.201664 3 C s 102 9.255562 4 C px
130 -8.614515 5 C s 132 -6.348507 5 C py
73 6.253617 3 C px 43 5.766082 2 C s
343 -5.339033 14 H s 159 -3.656520 6 C s
323 2.225274 12 H s 161 2.058606 6 C py
Vector 57 Occ=0.000000D+00 E= 9.246827D-02
MO Center= -9.0D-01, 2.4D+00, 6.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 -6.164088 13 H s 101 5.869649 4 C s
73 -4.669365 3 C px 161 4.408573 6 C py
43 -4.079298 2 C s 74 3.382745 3 C py
217 3.316738 8 N s 130 3.172906 5 C s
103 2.885336 4 C py 45 -2.402716 2 C py
Vector 58 Occ=0.000000D+00 E= 9.445091D-02
MO Center= -2.5D-01, 7.3D-01, 3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.020885 2 C s 102 9.834949 4 C px
101 -9.319959 4 C s 72 8.786506 3 C s
73 8.477099 3 C px 130 -7.727241 5 C s
132 -5.127057 5 C py 343 -4.495029 14 H s
74 3.490111 3 C py 45 3.123842 2 C py
Vector 59 Occ=0.000000D+00 E= 9.813160D-02
MO Center= -6.6D-01, 7.2D-01, -1.9D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.723323 2 C pz 217 2.450768 8 N s
43 -2.221758 2 C s 133 -2.083116 5 C pz
72 -1.885000 3 C s 101 1.844656 4 C s
191 -1.831781 7 C pz 162 1.800347 6 C pz
102 -1.745093 4 C px 74 -1.565367 3 C py
Vector 60 Occ=0.000000D+00 E= 1.030777D-01
MO Center= 3.4D-01, 8.5D-01, -1.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.212011 4 C s 217 8.054998 8 N s
131 6.342111 5 C px 72 6.269638 3 C s
43 -5.366835 2 C s 74 -5.304659 3 C py
44 -5.234305 2 C px 159 -5.082534 6 C s
333 4.607309 13 H s 130 -4.478528 5 C s
Vector 61 Occ=0.000000D+00 E= 1.069100D-01
MO Center= -4.4D-01, -2.0D-02, 3.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.280497 3 C s 101 9.018576 4 C s
130 -7.502133 5 C s 132 -6.371153 5 C py
43 -5.233950 2 C s 45 -5.055294 2 C py
159 -4.837950 6 C s 103 -4.261092 4 C py
74 -4.196102 3 C py 333 3.910874 13 H s
Vector 62 Occ=0.000000D+00 E= 1.136684D-01
MO Center= -3.3D-02, 4.9D-01, -1.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.640203 3 C s 101 5.143797 4 C s
43 -4.277562 2 C s 45 -3.929014 2 C py
130 -3.846246 5 C s 133 -3.395707 5 C pz
132 -2.433202 5 C py 73 -2.217624 3 C px
104 2.198465 4 C pz 103 -2.180387 4 C py
Vector 63 Occ=0.000000D+00 E= 1.152920D-01
MO Center= -4.1D-01, 4.6D-01, 9.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.151776 2 C s 162 3.144361 6 C pz
101 -2.810157 4 C s 75 2.778891 3 C pz
73 2.458354 3 C px 104 -2.172750 4 C pz
46 -2.158442 2 C pz 102 1.976305 4 C px
45 1.705445 2 C py 130 -1.527697 5 C s
Vector 64 Occ=0.000000D+00 E= 1.206476D-01
MO Center= -7.8D-01, 1.0D+00, 9.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.405948 4 C s 72 17.161550 3 C s
43 -15.560834 2 C s 45 -11.107383 2 C py
103 -10.792707 4 C py 130 -9.841372 5 C s
343 7.754150 14 H s 188 -7.673313 7 C s
73 -7.453515 3 C px 159 -6.992763 6 C s
Vector 65 Occ=0.000000D+00 E= 1.232651D-01
MO Center= -1.1D+00, -1.1D-01, 1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -23.506168 4 C s 43 22.985067 2 C s
73 12.277814 3 C px 45 10.741011 2 C py
74 8.207368 3 C py 190 -8.113190 7 C py
353 -7.942442 15 H s 217 7.100661 8 N s
102 6.124746 4 C px 188 6.048822 7 C s
Vector 66 Occ=0.000000D+00 E= 1.308315D-01
MO Center= 7.1D-02, 7.9D-01, -4.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.037985 4 C s 72 17.244646 3 C s
130 -12.111304 5 C s 43 -11.907198 2 C s
132 -11.386748 5 C py 159 -8.462299 6 C s
74 -7.566196 3 C py 188 -5.835730 7 C s
102 5.724117 4 C px 45 -4.270349 2 C py
Vector 67 Occ=0.000000D+00 E= 1.431763D-01
MO Center= 1.9D-01, 3.0D-01, 1.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.405815 3 C s 102 14.171388 4 C px
130 -10.991353 5 C s 132 -9.887458 5 C py
131 -8.626010 5 C px 343 -7.892010 14 H s
189 -5.411333 7 C px 353 -5.146546 15 H s
190 -4.851067 7 C py 73 4.189763 3 C px
Vector 68 Occ=0.000000D+00 E= 1.476304D-01
MO Center= 5.5D-02, 2.0D-01, 1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.240308 3 C s 132 -10.095144 5 C py
130 -9.174225 5 C s 162 -8.029686 6 C pz
101 7.283484 4 C s 275 -6.444391 10 O s
159 -5.869136 6 C s 246 5.618459 9 O s
102 5.211051 4 C px 220 5.177223 8 N pz
Vector 69 Occ=0.000000D+00 E= 1.588841D-01
MO Center= -1.9D-01, 8.4D-02, 5.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.348206 3 C s 130 -16.174404 5 C s
132 -13.437444 5 C py 102 12.596680 4 C px
159 -8.797325 6 C s 73 5.466775 3 C px
75 -5.375407 3 C pz 46 5.281037 2 C pz
188 -5.264479 7 C s 133 -5.068506 5 C pz
Vector 70 Occ=0.000000D+00 E= 1.647098D-01
MO Center= -3.2D-01, 4.8D-01, -9.4D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 35.763112 3 C s 130 -24.958465 5 C s
102 19.076097 4 C px 132 -17.503008 5 C py
159 -13.093200 6 C s 217 10.743540 8 N s
103 -7.850751 4 C py 188 -7.316916 7 C s
101 6.924084 4 C s 161 6.740940 6 C py
Vector 71 Occ=0.000000D+00 E= 1.689304D-01
MO Center= -4.3D-01, 3.6D-01, -1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.350221 3 C s 130 -23.988811 5 C s
102 17.331586 4 C px 132 -16.208719 5 C py
73 12.811936 3 C px 159 -12.783773 6 C s
44 -9.920709 2 C px 160 -9.574663 6 C px
103 -7.917300 4 C py 189 7.423706 7 C px
Vector 72 Occ=0.000000D+00 E= 1.727149D-01
MO Center= -5.7D-02, -1.7D-01, -1.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.419257 3 C s 43 22.122252 2 C s
73 18.805917 3 C px 130 -17.768176 5 C s
101 -16.166045 4 C s 102 15.015972 4 C px
217 -14.946533 8 N s 103 -9.428352 4 C py
132 -8.145718 5 C py 45 7.665133 2 C py
Vector 73 Occ=0.000000D+00 E= 1.791836D-01
MO Center= -7.9D-01, 7.4D-01, 4.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.862786 3 C s 130 -22.744273 5 C s
101 18.557940 4 C s 132 -16.413707 5 C py
159 -14.042403 6 C s 102 10.859700 4 C px
188 -10.880367 7 C s 43 -10.312370 2 C s
44 -10.285498 2 C px 217 9.133658 8 N s
Vector 74 Occ=0.000000D+00 E= 1.851426D-01
MO Center= -1.5D-01, 4.8D-01, -7.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.602151 4 C s 43 -16.322384 2 C s
73 -14.821406 3 C px 217 -12.157919 8 N s
130 11.236162 5 C s 72 -9.177801 3 C s
102 -8.404623 4 C px 161 -8.377328 6 C py
160 6.847371 6 C px 132 6.736411 5 C py
Vector 75 Occ=0.000000D+00 E= 1.867939D-01
MO Center= -3.5D-02, 3.0D-01, 2.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 59.748628 4 C s 43 -49.330385 2 C s
45 -26.056209 2 C py 73 -23.670927 3 C px
72 20.706362 3 C s 74 -15.251737 3 C py
102 -14.082017 4 C px 159 -11.181518 6 C s
188 -11.159728 7 C s 131 10.641243 5 C px
Vector 76 Occ=0.000000D+00 E= 1.982786D-01
MO Center= 1.8D-01, 1.1D-01, -3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.419476 2 C s 217 -10.368253 8 N s
101 -9.655584 4 C s 102 9.525628 4 C px
73 8.369166 3 C px 72 7.079576 3 C s
161 -6.349119 6 C py 130 -5.745464 5 C s
74 4.532941 3 C py 275 4.292549 10 O s
Vector 77 Occ=0.000000D+00 E= 2.073932D-01
MO Center= -2.1D-01, -1.7D-01, 1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.385004 4 C s 43 -16.561735 2 C s
72 9.822370 3 C s 74 -9.380379 3 C py
45 -7.662906 2 C py 130 -6.543119 5 C s
159 -6.417333 6 C s 188 -5.846339 7 C s
73 -5.244597 3 C px 44 -4.717918 2 C px
Vector 78 Occ=0.000000D+00 E= 2.092025D-01
MO Center= 5.5D-01, -2.5D-02, 2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.559900 3 C s 130 -15.299394 5 C s
217 -13.596461 8 N s 132 -10.812878 5 C py
102 10.230161 4 C px 103 -8.924431 4 C py
159 -5.999703 6 C s 161 -5.690113 6 C py
188 -4.718420 7 C s 160 4.212973 6 C px
Vector 79 Occ=0.000000D+00 E= 2.183000D-01
MO Center= 1.6D-01, 6.1D-01, 2.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 44.874563 3 C s 130 -32.799366 5 C s
102 26.435715 4 C px 43 17.536357 2 C s
132 -17.271928 5 C py 103 -15.225101 4 C py
73 14.957988 3 C px 159 -13.984055 6 C s
74 12.586494 3 C py 101 -9.229953 4 C s
Vector 80 Occ=0.000000D+00 E= 2.294861D-01
MO Center= -7.3D-01, 5.1D-02, 2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.569221 4 C s 43 -15.339269 2 C s
72 12.859315 3 C s 132 -10.792794 5 C py
73 -8.708803 3 C px 189 7.949560 7 C px
45 -6.518576 2 C py 44 -5.931379 2 C px
74 -5.713067 3 C py 161 5.643304 6 C py
Vector 81 Occ=0.000000D+00 E= 2.394661D-01
MO Center= -9.1D-01, 6.2D-01, 1.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 20.398039 4 C px 72 19.601971 3 C s
43 18.734016 2 C s 130 -17.027381 5 C s
73 16.293918 3 C px 132 -12.859590 5 C py
101 -11.473668 4 C s 343 -6.658642 14 H s
217 -6.055264 8 N s 45 5.743603 2 C py
Vector 82 Occ=0.000000D+00 E= 2.478250D-01
MO Center= -5.2D-01, -3.0D-01, -5.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.651350 3 C s 160 -10.236566 6 C px
103 -9.706186 4 C py 130 -8.978849 5 C s
43 8.893942 2 C s 74 8.637544 3 C py
190 -8.457904 7 C py 218 8.189755 8 N px
44 -7.991799 2 C px 246 -6.822632 9 O s
Vector 83 Occ=0.000000D+00 E= 2.481121D-01
MO Center= -6.0D-01, 4.6D-02, 2.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 37.167112 3 C s 43 36.006101 2 C s
102 29.302436 4 C px 130 -27.836476 5 C s
101 -27.629509 4 C s 73 27.001899 3 C px
132 -19.104134 5 C py 103 -13.666271 4 C py
74 12.125772 3 C py 45 10.531627 2 C py
Vector 84 Occ=0.000000D+00 E= 2.545598D-01
MO Center= -2.4D-01, 8.4D-01, -2.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.837354 2 C s 102 25.830296 4 C px
73 25.277319 3 C px 72 24.295224 3 C s
101 -23.844379 4 C s 130 -22.987037 5 C s
132 -10.324944 5 C py 45 9.864936 2 C py
103 -7.229301 4 C py 74 6.623210 3 C py
Vector 85 Occ=0.000000D+00 E= 2.605712D-01
MO Center= -1.8D-02, 4.5D-01, -1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 55.253633 3 C s 130 -36.105617 5 C s
101 30.857819 4 C s 132 -29.667999 5 C py
159 -21.170995 6 C s 102 21.053534 4 C px
45 -14.855843 2 C py 188 -14.373069 7 C s
43 -13.784940 2 C s 160 -10.427647 6 C px
Vector 86 Occ=0.000000D+00 E= 2.705252D-01
MO Center= 9.2D-01, 3.6D-01, -3.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 6.120887 5 C pz 162 -4.902986 6 C pz
72 4.661547 3 C s 217 4.040378 8 N s
130 -3.954812 5 C s 44 3.898562 2 C px
46 -3.830852 2 C pz 104 -3.681974 4 C pz
191 3.403699 7 C pz 102 3.286745 4 C px
Vector 87 Occ=0.000000D+00 E= 2.731156D-01
MO Center= 1.1D+00, -6.6D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -26.489110 4 C s 43 26.139214 2 C s
102 19.107579 4 C px 73 18.569700 3 C px
130 -16.950179 5 C s 72 16.810103 3 C s
217 10.356603 8 N s 74 9.382381 3 C py
45 8.766209 2 C py 103 -8.771924 4 C py
Vector 88 Occ=0.000000D+00 E= 2.864378D-01
MO Center= 1.9D-01, -5.7D-01, 3.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -13.275812 4 C s 43 12.682152 2 C s
74 11.268891 3 C py 102 7.032278 4 C px
219 -6.838379 8 N py 217 -6.618027 8 N s
162 -5.972418 6 C pz 246 5.867724 9 O s
333 -5.228925 13 H s 220 5.157910 8 N pz
Vector 89 Occ=0.000000D+00 E= 2.909390D-01
MO Center= 1.5D-01, 6.6D-01, -4.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 12.591428 4 C py 343 -8.548877 14 H s
102 6.357269 4 C px 161 5.822479 6 C py
44 5.205348 2 C px 188 5.016958 7 C s
72 -4.879891 3 C s 162 4.865264 6 C pz
97 4.491166 4 C s 43 4.438564 2 C s
Vector 90 Occ=0.000000D+00 E= 2.966185D-01
MO Center= -5.4D-02, 7.4D-02, -1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 9.978553 7 C py 103 -9.554849 4 C py
45 -8.965117 2 C py 72 8.370388 3 C s
74 8.168395 3 C py 161 -6.498922 6 C py
333 -5.812923 13 H s 43 -5.747282 2 C s
131 5.615936 5 C px 343 5.030677 14 H s
Vector 91 Occ=0.000000D+00 E= 2.979030D-01
MO Center= -5.3D-01, 3.4D-01, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.251602 4 C s 43 -26.093700 2 C s
72 25.398510 3 C s 45 -17.690470 2 C py
130 -16.962593 5 C s 132 -13.040964 5 C py
159 -12.509267 6 C s 188 -11.803642 7 C s
189 7.962712 7 C px 73 -6.823654 3 C px
Vector 92 Occ=0.000000D+00 E= 3.081779D-01
MO Center= 3.8D-01, -6.5D-01, -2.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.379337 2 C s 101 -17.803415 4 C s
73 16.325486 3 C px 72 15.798027 3 C s
102 15.769024 4 C px 130 -11.525610 5 C s
132 -10.006396 5 C py 190 -9.921786 7 C py
45 9.133840 2 C py 103 -7.505362 4 C py
Vector 93 Occ=0.000000D+00 E= 3.149595D-01
MO Center= 8.5D-02, -1.4D-01, -8.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.378273 3 C s 130 -23.051362 5 C s
101 22.786939 4 C s 132 -16.702764 5 C py
159 -15.791621 6 C s 160 -14.512296 6 C px
74 -12.040963 3 C py 189 12.062718 7 C px
43 -11.760991 2 C s 44 -10.117611 2 C px
Vector 94 Occ=0.000000D+00 E= 3.211292D-01
MO Center= -1.1D-02, -4.5D-01, -5.8D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -19.578752 4 C s 43 18.888900 2 C s
45 11.057243 2 C py 73 11.002483 3 C px
102 6.730251 4 C px 103 5.169634 4 C py
14 -5.120580 1 O s 353 4.301400 15 H s
343 -3.915299 14 H s 97 3.872658 4 C s
Vector 95 Occ=0.000000D+00 E= 3.271404D-01
MO Center= 1.4D+00, -3.9D-01, -1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.983284 3 C s 132 -19.338306 5 C py
130 -17.416205 5 C s 102 12.863882 4 C px
159 -10.777883 6 C s 161 10.000789 6 C py
73 9.502097 3 C px 304 -7.224240 11 O s
190 -6.922720 7 C py 131 6.783809 5 C px
Vector 96 Occ=0.000000D+00 E= 3.303521D-01
MO Center= -1.1D+00, -4.7D-01, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.026097 1 O s 72 6.440771 3 C s
43 -5.871765 2 C s 101 5.708949 4 C s
219 -5.463230 8 N py 132 -5.360080 5 C py
130 -5.301111 5 C s 155 4.355504 6 C s
159 -3.769039 6 C s 304 3.258410 11 O s
Vector 97 Occ=0.000000D+00 E= 3.480471D-01
MO Center= 3.1D-01, -2.5D-01, 2.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.737258 2 C s 101 -21.542588 4 C s
102 17.315941 4 C px 73 12.554632 3 C px
189 -10.969175 7 C px 131 -10.580179 5 C px
72 10.277502 3 C s 160 9.905325 6 C px
130 -9.385644 5 C s 45 8.373372 2 C py
Vector 98 Occ=0.000000D+00 E= 3.506613D-01
MO Center= -2.6D-01, -8.9D-01, 3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 37.250245 3 C s 101 32.454396 4 C s
130 -23.527730 5 C s 43 -21.228370 2 C s
132 -16.613195 5 C py 159 -15.831445 6 C s
45 -14.514036 2 C py 188 -11.270585 7 C s
103 -9.057204 4 C py 74 -6.823395 3 C py
Vector 99 Occ=0.000000D+00 E= 3.552128D-01
MO Center= -3.1D-01, -4.8D-01, 3.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 41.502014 3 C s 130 -28.125508 5 C s
132 -22.502752 5 C py 101 19.601023 4 C s
102 16.981181 4 C px 159 -15.303388 6 C s
189 13.380487 7 C px 160 -11.723359 6 C px
188 -9.558950 7 C s 44 -8.903267 2 C px
Vector 100 Occ=0.000000D+00 E= 3.633002D-01
MO Center= 1.4D+00, -8.2D-01, -3.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.971532 2 C s 101 -14.989446 4 C s
73 10.227424 3 C px 102 9.542352 4 C px
217 -8.074271 8 N s 45 7.548437 2 C py
218 -6.125143 8 N px 72 5.324820 3 C s
306 -5.105375 11 O py 74 4.900412 3 C py
Vector 101 Occ=0.000000D+00 E= 3.858439D-01
MO Center= 6.9D-01, 2.0D-01, -2.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 24.984165 3 C s 43 23.965628 2 C s
130 -21.179376 5 C s 102 19.786820 4 C px
101 -19.387406 4 C s 73 19.117258 3 C px
217 -12.390053 8 N s 132 -11.480327 5 C py
103 -10.010981 4 C py 304 10.017855 11 O s
Vector 102 Occ=0.000000D+00 E= 3.874518D-01
MO Center= -6.5D-01, -2.9D-01, 7.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 27.749538 3 C s 217 23.084043 8 N s
130 -20.693198 5 C s 160 -16.631235 6 C px
73 15.361038 3 C px 44 -15.272233 2 C px
132 -14.075389 5 C py 189 13.859400 7 C px
102 13.399041 4 C px 161 12.909633 6 C py
Vector 103 Occ=0.000000D+00 E= 4.103180D-01
MO Center= -2.0D-01, 1.2D+00, 9.3D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.610959 3 C s 101 18.137779 4 C s
217 15.543554 8 N s 43 -13.001443 2 C s
130 -11.339787 5 C s 132 -10.384662 5 C py
159 -8.056572 6 C s 275 -8.015443 10 O s
45 -7.730070 2 C py 188 -6.750934 7 C s
Vector 104 Occ=0.000000D+00 E= 4.298670D-01
MO Center= 1.0D-02, 3.6D-01, -3.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 28.012969 8 N s 161 12.793329 6 C py
160 -10.880258 6 C px 246 -10.853713 9 O s
159 -7.703241 6 C s 130 -7.637018 5 C s
72 7.126955 3 C s 184 -6.981511 7 C s
275 -6.946410 10 O s 132 -6.592904 5 C py
Vector 105 Occ=0.000000D+00 E= 4.332041D-01
MO Center= -8.8D-01, 9.6D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.994713 3 C s 101 8.739288 4 C s
43 -8.504117 2 C s 45 -7.766982 2 C py
44 7.589659 2 C px 130 -7.487717 5 C s
73 -7.111462 3 C px 68 -7.056601 3 C s
103 -7.010388 4 C py 14 6.358236 1 O s
Vector 106 Occ=0.000000D+00 E= 4.394928D-01
MO Center= -3.4D-01, 1.0D+00, 1.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.046145 8 N s 246 -6.763590 9 O s
160 -6.533274 6 C px 161 5.887880 6 C py
190 -4.873613 7 C py 218 4.861033 8 N px
101 4.747839 4 C s 44 -4.010916 2 C px
189 3.817779 7 C px 72 3.542560 3 C s
Vector 107 Occ=0.000000D+00 E= 4.460218D-01
MO Center= -3.7D-01, 8.6D-01, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 8.416900 11 O s 101 8.213285 4 C s
184 7.547564 7 C s 246 7.519567 9 O s
74 -7.127941 3 C py 97 -6.744093 4 C s
72 6.416522 3 C s 43 -6.308064 2 C s
130 -6.261693 5 C s 188 -6.095966 7 C s
Vector 108 Occ=0.000000D+00 E= 4.651925D-01
MO Center= 4.4D-01, 4.4D-01, -6.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.898780 4 C s 43 -14.190077 2 C s
72 13.419193 3 C s 217 8.412869 8 N s
45 -8.157463 2 C py 132 -8.027836 5 C py
130 -6.867447 5 C s 159 -6.038065 6 C s
73 -5.936664 3 C px 161 4.873923 6 C py
Vector 109 Occ=0.000000D+00 E= 4.688695D-01
MO Center= 4.9D-03, -2.8D-01, 3.2D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -16.321520 10 O s 246 14.930554 9 O s
72 12.682207 3 C s 218 -10.084184 8 N px
220 8.154811 8 N pz 132 -7.866487 5 C py
130 -5.910304 5 C s 219 -5.912596 8 N py
102 5.254976 4 C px 184 -4.775402 7 C s
Vector 110 Occ=0.000000D+00 E= 4.706127D-01
MO Center= 1.8D-01, 1.2D-01, 7.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 17.031945 9 O s 275 -15.295666 10 O s
218 -12.248964 8 N px 220 9.066512 8 N pz
162 -5.485745 6 C pz 219 -5.481428 8 N py
189 -5.406041 7 C px 72 5.100702 3 C s
160 4.169871 6 C px 44 3.837465 2 C px
Vector 111 Occ=0.000000D+00 E= 4.880776D-01
MO Center= -1.2D+00, 8.2D-01, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.483886 3 C s 130 -23.313448 5 C s
102 17.505990 4 C px 132 -17.041428 5 C py
159 -11.167267 6 C s 73 11.108279 3 C px
44 -7.016892 2 C px 188 -6.837333 7 C s
101 6.784422 4 C s 14 -6.736475 1 O s
Vector 112 Occ=0.000000D+00 E= 4.974203D-01
MO Center= -3.3D-01, 2.8D-01, -1.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.837072 3 C s 101 13.172044 4 C s
130 -9.940963 5 C s 43 -9.133851 2 C s
132 -8.702435 5 C py 155 -8.179693 6 C s
159 -6.591812 6 C s 188 -5.455540 7 C s
45 -5.220450 2 C py 189 4.746626 7 C px
Vector 113 Occ=0.000000D+00 E= 5.043766D-01
MO Center= -1.9D-01, 9.5D-01, 1.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.589857 3 C s 101 10.466791 4 C s
217 9.392870 8 N s 130 -8.899641 5 C s
132 -8.741526 5 C py 43 -7.933813 2 C s
159 -7.345700 6 C s 155 -7.272901 6 C s
161 5.937209 6 C py 188 -5.704999 7 C s
Vector 114 Occ=0.000000D+00 E= 5.122059D-01
MO Center= -2.8D-01, 9.0D-01, 2.0D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.021767 2 C s 101 -11.071194 4 C s
102 7.218977 4 C px 73 6.827384 3 C px
39 6.594365 2 C s 72 6.451518 3 C s
126 -5.856234 5 C s 74 5.631114 3 C py
45 5.110794 2 C py 130 -4.960541 5 C s
Vector 115 Occ=0.000000D+00 E= 5.171845D-01
MO Center= 6.2D-01, 9.8D-01, 4.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.578040 2 C s 101 -29.693381 4 C s
73 15.909992 3 C px 102 13.528256 4 C px
45 12.530654 2 C py 74 11.275600 3 C py
126 -7.926428 5 C s 155 6.623197 6 C s
39 6.524696 2 C s 103 -6.171714 4 C py
Vector 116 Occ=0.000000D+00 E= 5.241699D-01
MO Center= -1.5D+00, 7.0D-01, 1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.527274 3 C s 130 -25.925369 5 C s
102 21.114317 4 C px 132 -17.190914 5 C py
73 16.658084 3 C px 43 14.887234 2 C s
159 -11.334612 6 C s 103 -9.296862 4 C py
101 -9.122789 4 C s 126 -7.386601 5 C s
Vector 117 Occ=0.000000D+00 E= 5.405337D-01
MO Center= -5.3D-01, 7.0D-01, 8.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.059509 3 C s 130 -24.069172 5 C s
102 16.590005 4 C px 73 14.990856 3 C px
132 -14.589921 5 C py 159 -11.755867 6 C s
43 11.120804 2 C s 103 -8.513473 4 C py
126 8.530427 5 C s 68 -7.294102 3 C s
Vector 118 Occ=0.000000D+00 E= 5.473943D-01
MO Center= -8.1D-01, 1.0D+00, 1.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 10.781244 4 C px 43 8.145426 2 C s
72 8.092399 3 C s 132 -7.509027 5 C py
130 -6.415530 5 C s 161 5.929889 6 C py
39 -5.559193 2 C s 101 -5.331938 4 C s
73 4.502773 3 C px 343 -4.140578 14 H s
Vector 119 Occ=0.000000D+00 E= 5.537108D-01
MO Center= -9.3D-02, 1.1D+00, -2.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 12.949312 4 C px 43 11.044058 2 C s
72 8.462931 3 C s 132 -8.115200 5 C py
101 -8.027266 4 C s 217 7.591914 8 N s
130 -7.104189 5 C s 161 6.578132 6 C py
39 -5.667481 2 C s 73 5.639567 3 C px
Vector 120 Occ=0.000000D+00 E= 5.675907D-01
MO Center= -4.0D-01, 1.2D+00, 2.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.646783 8 N s 101 -4.412323 4 C s
155 -4.389495 6 C s 43 4.011404 2 C s
161 3.697647 6 C py 97 3.671131 4 C s
246 -3.159090 9 O s 45 2.880461 2 C py
103 2.711000 4 C py 104 -2.363902 4 C pz
Vector 121 Occ=0.000000D+00 E= 5.798038D-01
MO Center= -3.1D-01, 4.5D-01, 1.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.142612 8 N s 68 7.383335 3 C s
39 -6.419548 2 C s 246 -5.450797 9 O s
161 4.986847 6 C py 74 3.477620 3 C py
101 -3.014614 4 C s 160 -2.717547 6 C px
185 -2.313565 7 C px 332 -2.154885 13 H s
Vector 122 Occ=0.000000D+00 E= 5.910389D-01
MO Center= -1.3D-01, 1.5D+00, 8.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.829850 4 C s 74 -10.919238 3 C py
43 -10.500918 2 C s 103 9.212051 4 C py
68 -8.729477 3 C s 132 -7.856300 5 C py
97 7.664537 4 C s 126 -6.318261 5 C s
342 -5.919365 14 H s 39 5.182248 2 C s
Vector 123 Occ=0.000000D+00 E= 5.936476D-01
MO Center= -4.7D-01, 7.8D-01, -5.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -15.888548 4 C s 43 15.771096 2 C s
73 12.951326 3 C px 45 8.823416 2 C py
190 -7.246399 7 C py 184 6.393585 7 C s
102 5.698504 4 C px 68 -5.608376 3 C s
130 -4.763709 5 C s 352 -4.510743 15 H s
Vector 124 Occ=0.000000D+00 E= 6.067917D-01
MO Center= -6.1D-01, 8.9D-01, 2.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -22.189877 4 C s 43 21.699996 2 C s
73 13.047453 3 C px 45 12.291021 2 C py
97 11.170026 4 C s 102 8.718039 4 C px
184 8.634424 7 C s 189 -7.403708 7 C px
68 -6.394691 3 C s 190 -5.243849 7 C py
Vector 125 Occ=0.000000D+00 E= 6.173322D-01
MO Center= -5.4D-01, 1.3D+00, 4.4D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.348332 3 C s 102 15.685614 4 C px
43 14.673328 2 C s 130 -13.296098 5 C s
97 13.022425 4 C s 101 -11.440118 4 C s
74 9.586012 3 C py 132 -8.545255 5 C py
73 7.468275 3 C px 190 5.674662 7 C py
Vector 126 Occ=0.000000D+00 E= 6.245424D-01
MO Center= -4.5D-01, 9.1D-01, 7.1D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.265785 2 C s 126 10.236983 5 C s
217 8.087903 8 N s 155 -7.041720 6 C s
43 5.541715 2 C s 101 -5.256656 4 C s
246 -5.105847 9 O s 68 -4.474239 3 C s
304 -4.169740 11 O s 14 -3.227038 1 O s
Vector 127 Occ=0.000000D+00 E= 6.265225D-01
MO Center= -5.3D-01, 8.7D-01, -8.0D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.580525 5 C s 39 11.162714 2 C s
72 8.021319 3 C s 68 -7.929059 3 C s
155 -7.864186 6 C s 217 7.262798 8 N s
43 6.585540 2 C s 101 -5.331313 4 C s
102 5.354803 4 C px 130 -5.319093 5 C s
Vector 128 Occ=0.000000D+00 E= 6.438623D-01
MO Center= -2.7D-01, 6.5D-01, 7.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.287836 2 C s 101 -8.957135 4 C s
39 8.168384 2 C s 45 8.083456 2 C py
103 7.629102 4 C py 190 -6.580231 7 C py
102 6.541771 4 C px 161 6.210309 6 C py
131 -5.765947 5 C px 68 5.573574 3 C s
Vector 129 Occ=0.000000D+00 E= 6.453428D-01
MO Center= -8.0D-01, 2.6D-01, -8.0D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.890080 6 C s 184 5.072033 7 C s
217 -4.157057 8 N s 97 -3.636244 4 C s
213 -3.652935 8 N s 68 -3.611397 3 C s
185 -3.372888 7 C px 128 3.352801 5 C py
41 3.099925 2 C py 39 -2.834197 2 C s
Vector 130 Occ=0.000000D+00 E= 6.690522D-01
MO Center= -5.4D-01, 1.4D-01, 1.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.211145 6 C s 217 -7.951439 8 N s
72 -7.441983 3 C s 39 -6.085492 2 C s
130 5.143885 5 C s 132 4.913017 5 C py
102 -4.631587 4 C px 161 -4.163909 6 C py
275 4.161588 10 O s 185 -3.484447 7 C px
Vector 131 Occ=0.000000D+00 E= 6.867340D-01
MO Center= 1.3D+00, 1.9D-01, -7.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.688249 8 N s 217 -4.897872 8 N s
101 3.480926 4 C s 161 -3.336684 6 C py
126 3.088907 5 C s 97 -3.006303 4 C s
184 -2.422547 7 C s 72 2.133759 3 C s
209 -1.860737 8 N s 43 -1.759725 2 C s
Vector 132 Occ=0.000000D+00 E= 6.897000D-01
MO Center= 1.4D-01, 6.8D-01, 3.0D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.914748 5 C s 43 -12.490919 2 C s
97 -12.260185 4 C s 72 -11.753358 3 C s
68 11.592508 3 C s 101 10.748632 4 C s
102 -8.376830 4 C px 130 8.306046 5 C s
73 -7.930416 3 C px 39 -7.391070 2 C s
Vector 133 Occ=0.000000D+00 E= 7.071520D-01
MO Center= -3.1D-01, 5.2D-01, 3.2D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.251832 7 C s 155 -10.206367 6 C s
39 -10.089458 2 C s 72 8.622706 3 C s
130 -7.421147 5 C s 101 6.662091 4 C s
132 -5.093943 5 C py 43 -4.925176 2 C s
217 4.718757 8 N s 97 -4.517272 4 C s
Vector 134 Occ=0.000000D+00 E= 7.157008D-01
MO Center= -2.6D-01, -5.2D-01, -1.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.734289 6 C s 184 -9.232488 7 C s
213 7.929389 8 N s 39 7.669965 2 C s
101 6.848649 4 C s 217 -5.032040 8 N s
43 -4.576840 2 C s 73 -3.802933 3 C px
185 -3.515040 7 C px 68 -3.378245 3 C s
Vector 135 Occ=0.000000D+00 E= 7.330266D-01
MO Center= -5.8D-01, 5.8D-01, 6.2D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.182576 4 C s 43 -2.503303 2 C s
73 -1.643261 3 C px 39 1.455377 2 C s
45 -1.424272 2 C py 187 1.370410 7 C pz
275 -1.322305 10 O s 158 -1.245289 6 C pz
246 1.234976 9 O s 220 1.147807 8 N pz
Vector 136 Occ=0.000000D+00 E= 7.441859D-01
MO Center= -1.1D+00, 8.7D-01, 3.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.564726 4 C s 184 -7.139047 7 C s
43 -6.506567 2 C s 155 5.802524 6 C s
39 5.224250 2 C s 45 -3.396030 2 C py
73 -3.409258 3 C px 185 -2.863377 7 C px
74 -2.763089 3 C py 102 -2.611162 4 C px
Vector 137 Occ=0.000000D+00 E= 7.628821D-01
MO Center= -1.2D-01, 1.8D-01, 5.5D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.540409 7 C s 39 6.971681 2 C s
213 -5.378615 8 N s 155 4.922788 6 C s
101 4.373585 4 C s 43 -4.032560 2 C s
156 -3.655992 6 C px 74 -3.058005 3 C py
128 -3.025730 5 C py 14 -2.883645 1 O s
Vector 138 Occ=0.000000D+00 E= 7.770377D-01
MO Center= -6.5D-01, 1.3D+00, 1.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.232004 2 C py 128 -8.769219 5 C py
69 8.180468 3 C px 184 7.350796 7 C s
98 6.780675 4 C px 68 -6.386906 3 C s
185 -6.253732 7 C px 70 6.065269 3 C py
99 -5.891942 4 C py 101 5.466623 4 C s
Vector 139 Occ=0.000000D+00 E= 7.897578D-01
MO Center= 5.9D-02, 6.3D-01, -3.8D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.287916 7 C s 72 -7.645878 3 C s
41 7.193871 2 C py 132 5.356453 5 C py
155 -5.358896 6 C s 157 -5.261786 6 C py
102 -4.972255 4 C px 130 4.821648 5 C s
126 4.407068 5 C s 69 4.110024 3 C px
Vector 140 Occ=0.000000D+00 E= 8.029544D-01
MO Center= 2.9D-01, 3.5D-01, 2.4D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.905943 3 C s 130 -9.882299 5 C s
102 7.132499 4 C px 68 -6.963576 3 C s
132 -6.930385 5 C py 155 5.430061 6 C s
101 5.272686 4 C s 159 -5.104265 6 C s
103 -4.207802 4 C py 14 4.134868 1 O s
Vector 141 Occ=0.000000D+00 E= 8.118444D-01
MO Center= 3.0D-02, -6.1D-01, -1.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -7.065996 8 N s 72 6.596548 3 C s
126 5.686399 5 C s 155 5.011791 6 C s
41 4.628398 2 C py 102 4.406905 4 C px
130 -4.413596 5 C s 184 4.358367 7 C s
68 -4.202085 3 C s 132 -3.978035 5 C py
Vector 142 Occ=0.000000D+00 E= 8.260134D-01
MO Center= 2.2D-01, -2.6D-01, 3.9D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.900887 5 C s 157 -6.888176 6 C py
213 -6.309832 8 N s 72 -5.945408 3 C s
217 5.955108 8 N s 102 -5.837552 4 C px
132 5.446684 5 C py 41 5.023884 2 C py
39 -4.785967 2 C s 189 4.450349 7 C px
Vector 143 Occ=0.000000D+00 E= 8.541566D-01
MO Center= 1.5D-01, 1.7D-01, -1.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.663751 7 C s 156 11.401203 6 C px
128 8.997091 5 C py 97 -8.035364 4 C s
213 -6.904796 8 N s 185 5.930595 7 C px
72 -5.379998 3 C s 40 -4.915874 2 C px
98 -4.333032 4 C px 101 -4.304783 4 C s
Vector 144 Occ=0.000000D+00 E= 8.688796D-01
MO Center= 1.7D-01, 2.1D-01, -4.1D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.662962 3 C s 130 -11.331318 5 C s
132 -9.180584 5 C py 101 7.282881 4 C s
159 -6.594317 6 C s 102 6.107525 4 C px
217 5.236021 8 N s 156 -5.159437 6 C px
126 4.906789 5 C s 157 -4.833485 6 C py
Vector 145 Occ=0.000000D+00 E= 8.765697D-01
MO Center= -3.3D-01, -2.9D-01, 6.4D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 6.459084 7 C px 217 -6.308705 8 N s
73 6.172573 3 C px 275 5.918592 10 O s
72 5.669577 3 C s 130 -5.389468 5 C s
43 5.189714 2 C s 184 5.129277 7 C s
44 -5.066351 2 C px 160 -4.820738 6 C px
Vector 146 Occ=0.000000D+00 E= 9.039233D-01
MO Center= -1.1D-01, 3.1D-01, 1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -8.370824 7 C s 97 7.704354 4 C s
156 -7.686745 6 C px 304 -7.333560 11 O s
72 -6.965983 3 C s 130 6.923920 5 C s
127 6.247436 5 C px 102 -6.151676 4 C px
43 -5.941756 2 C s 128 -5.832301 5 C py
Vector 147 Occ=0.000000D+00 E= 9.131414D-01
MO Center= -2.2D-01, 5.7D-01, 3.6D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.226533 4 C s 72 14.306134 3 C s
43 -12.011847 2 C s 130 -9.836602 5 C s
40 8.114452 2 C px 14 7.570814 1 O s
159 -7.268471 6 C s 45 -7.150261 2 C py
132 -6.974433 5 C py 188 -5.873310 7 C s
Vector 148 Occ=0.000000D+00 E= 9.324788D-01
MO Center= 1.2D-01, 8.8D-02, 1.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.656210 3 C s 155 -7.855124 6 C s
130 -7.126401 5 C s 132 -6.233936 5 C py
102 5.518420 4 C px 128 -5.147900 5 C py
304 4.268187 11 O s 68 -4.228432 3 C s
97 3.907847 4 C s 184 3.765363 7 C s
Vector 149 Occ=0.000000D+00 E= 9.405452D-01
MO Center= -7.9D-01, 7.7D-01, 9.4D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.797871 2 C s 101 -9.547037 4 C s
45 5.643352 2 C py 73 5.615301 3 C px
213 4.967235 8 N s 184 4.660735 7 C s
14 -4.307077 1 O s 40 -3.743429 2 C px
102 3.477542 4 C px 157 2.977411 6 C py
Vector 150 Occ=0.000000D+00 E= 9.691453D-01
MO Center= -1.4D-01, 6.2D-01, 1.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 6.167624 6 C py 213 5.925059 8 N s
101 -5.504063 4 C s 43 5.180449 2 C s
68 4.858779 3 C s 304 -3.479774 11 O s
97 -3.298057 4 C s 70 -3.189837 3 C py
14 -3.061944 1 O s 45 3.054393 2 C py
Vector 151 Occ=0.000000D+00 E= 9.963295D-01
MO Center= -1.5D-01, 4.1D-02, -3.6D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.672665 3 C s 130 -6.921855 5 C s
101 5.950071 4 C s 97 -5.703960 4 C s
126 5.708158 5 C s 157 -5.077039 6 C py
68 4.934522 3 C s 132 -4.837679 5 C py
43 -3.801983 2 C s 159 -3.427483 6 C s
Vector 152 Occ=0.000000D+00 E= 1.018469D+00
MO Center= 8.7D-01, 2.6D-01, -2.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.308349 6 C s 101 6.471930 4 C s
157 6.028042 6 C py 304 -5.977438 11 O s
128 5.591175 5 C py 131 5.434899 5 C px
43 -4.971432 2 C s 126 -4.286692 5 C s
72 3.647570 3 C s 214 -3.421504 8 N px
Vector 153 Occ=0.000000D+00 E= 1.022274D+00
MO Center= -4.1D-01, 2.1D-02, 5.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.366961 2 C s 68 -8.560182 3 C s
97 8.067990 4 C s 72 -7.905589 3 C s
155 7.314742 6 C s 130 5.846019 5 C s
132 5.294406 5 C py 70 4.939198 3 C py
101 -4.321623 4 C s 99 -3.596559 4 C py
Vector 154 Occ=0.000000D+00 E= 1.023494D+00
MO Center= -5.5D-01, -2.3D-01, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.546747 3 C s 155 -9.332610 6 C s
130 -8.563842 5 C s 126 7.390638 5 C s
97 -7.032808 4 C s 68 6.791309 3 C s
102 5.730577 4 C px 304 5.610833 11 O s
132 -5.290766 5 C py 14 -4.968124 1 O s
Vector 155 Occ=0.000000D+00 E= 1.025931D+00
MO Center= -6.0D-01, -2.5D-01, -5.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.697032 3 C s 97 -10.896752 4 C s
68 9.140366 3 C s 130 -8.926066 5 C s
132 -6.648695 5 C py 102 5.346791 4 C px
44 -4.798893 2 C px 101 4.798824 4 C s
128 4.747276 5 C py 14 -4.640044 1 O s
Vector 156 Occ=0.000000D+00 E= 1.041138D+00
MO Center= 2.9D-01, -3.4D-02, -1.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.161798 3 C s 101 15.259562 4 C s
130 -13.001101 5 C s 126 11.666398 5 C s
184 -10.691745 7 C s 132 -10.130234 5 C py
43 -9.358805 2 C s 159 -8.972622 6 C s
45 -7.506518 2 C py 39 7.117768 2 C s
Vector 157 Occ=0.000000D+00 E= 1.048436D+00
MO Center= 2.6D-01, -5.0D-02, -4.5D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 23.501910 5 C s 97 -22.228397 4 C s
68 21.331086 3 C s 39 -16.800478 2 C s
155 -15.224161 6 C s 184 11.596703 7 C s
99 8.878947 4 C py 127 -8.703204 5 C px
70 -7.910325 3 C py 43 -7.661252 2 C s
Vector 158 Occ=0.000000D+00 E= 1.051733D+00
MO Center= 2.0D-01, 3.6D-02, 6.7D-03, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.772144 3 C s 130 -7.617632 5 C s
39 -7.214718 2 C s 132 -6.580743 5 C py
102 5.721694 4 C px 184 5.186221 7 C s
213 5.086568 8 N s 97 -4.217295 4 C s
217 4.229030 8 N s 159 -3.707457 6 C s
Vector 159 Occ=0.000000D+00 E= 1.056428D+00
MO Center= 9.2D-01, -6.9D-01, -2.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 13.940050 6 C s 39 13.331904 2 C s
72 13.021319 3 C s 68 -11.908439 3 C s
184 -10.167623 7 C s 126 -9.493414 5 C s
130 -9.009493 5 C s 97 8.351152 4 C s
159 -7.066245 6 C s 132 -6.931042 5 C py
Vector 160 Occ=0.000000D+00 E= 1.068337D+00
MO Center= -1.3D+00, 9.8D-02, 3.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.730754 6 C s 72 6.062463 3 C s
126 -5.600384 5 C s 130 -3.767257 5 C s
132 -3.665720 5 C py 156 2.860848 6 C px
157 2.828055 6 C py 128 2.747367 5 C py
101 2.579278 4 C s 159 -2.414197 6 C s
Vector 161 Occ=0.000000D+00 E= 1.072262D+00
MO Center= -2.7D-01, 1.2D-01, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.942672 2 C s 126 -14.470115 5 C s
97 14.236164 4 C s 184 -12.548449 7 C s
68 -12.064619 3 C s 155 6.955479 6 C s
186 -6.123947 7 C py 99 -5.948874 4 C py
101 5.272497 4 C s 69 -4.624006 3 C px
Vector 162 Occ=0.000000D+00 E= 1.081013D+00
MO Center= 6.3D-02, -3.7D-01, 3.2D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -18.138106 6 C s 126 17.610511 5 C s
184 13.903795 7 C s 39 -9.771251 2 C s
157 -9.140014 6 C py 68 8.070107 3 C s
186 6.068695 7 C py 72 5.100546 3 C s
128 -4.579658 5 C py 127 -4.422453 5 C px
Vector 163 Occ=0.000000D+00 E= 1.092493D+00
MO Center= -5.4D-01, 1.1D-01, -5.4D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -8.598100 3 C s 39 8.505440 2 C s
97 8.259359 4 C s 126 -7.577949 5 C s
101 -6.086697 4 C s 130 5.996116 5 C s
275 -5.301123 10 O s 157 4.703476 6 C py
214 -4.405880 8 N px 186 -4.110790 7 C py
Vector 164 Occ=0.000000D+00 E= 1.095949D+00
MO Center= 7.2D-01, -5.3D-01, 2.8D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.908395 3 C s 275 -8.887550 10 O s
217 5.654751 8 N s 132 -5.611599 5 C py
130 -5.498837 5 C s 39 -4.768510 2 C s
159 -3.838442 6 C s 219 -3.704913 8 N py
246 3.603942 9 O s 101 3.532018 4 C s
Vector 165 Occ=0.000000D+00 E= 1.109026D+00
MO Center= -4.2D-01, 3.1D-01, 2.5D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 18.933247 7 C s 72 11.072857 3 C s
126 10.493601 5 C s 217 -9.834140 8 N s
155 -9.493874 6 C s 39 -8.973562 2 C s
186 8.858140 7 C py 157 -8.641229 6 C py
97 -8.434735 4 C s 101 8.389404 4 C s
Vector 166 Occ=0.000000D+00 E= 1.115805D+00
MO Center= -3.1D-02, 4.5D-01, 5.6D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.165750 5 C s 101 -9.027988 4 C s
43 8.637581 2 C s 73 5.048051 3 C px
39 -4.592882 2 C s 45 4.393625 2 C py
68 3.783767 3 C s 155 -3.668950 6 C s
157 -3.636788 6 C py 156 -3.560213 6 C px
Vector 167 Occ=0.000000D+00 E= 1.127550D+00
MO Center= -9.9D-02, -4.2D-02, -5.9D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 21.300882 7 C s 68 13.488191 3 C s
155 -12.611609 6 C s 39 -11.419912 2 C s
97 -8.253427 4 C s 156 7.906741 6 C px
127 -6.654437 5 C px 126 6.428937 5 C s
186 6.270716 7 C py 217 -6.179445 8 N s
Vector 168 Occ=0.000000D+00 E= 1.132881D+00
MO Center= 3.3D-01, 4.8D-01, -1.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -12.988387 4 C s 43 12.092459 2 C s
97 -12.149311 4 C s 68 10.810261 3 C s
217 -8.178648 8 N s 73 6.927518 3 C px
45 5.893785 2 C py 99 5.848741 4 C py
128 5.426500 5 C py 156 5.064160 6 C px
Vector 169 Occ=0.000000D+00 E= 1.150449D+00
MO Center= -2.5D-01, -1.7D-02, -1.3D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.788349 4 C s 184 -11.347277 7 C s
155 7.722190 6 C s 101 -6.366565 4 C s
43 6.036844 2 C s 39 -5.720937 2 C s
185 -5.711665 7 C px 69 -4.802032 3 C px
68 -4.421534 3 C s 10 4.138536 1 O s
Vector 170 Occ=0.000000D+00 E= 1.155814D+00
MO Center= 2.2D-01, -2.4D-01, 2.5D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -12.452255 5 C s 184 -12.405437 7 C s
39 11.623003 2 C s 217 -11.606432 8 N s
97 10.311990 4 C s 72 -9.986742 3 C s
155 10.015527 6 C s 246 9.507569 9 O s
130 7.939564 5 C s 40 7.278512 2 C px
Vector 171 Occ=0.000000D+00 E= 1.163835D+00
MO Center= -5.3D-01, 2.2D-01, 2.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.985937 3 C s 184 12.690200 7 C s
97 -11.102268 4 C s 155 -7.990080 6 C s
40 -6.990727 2 C px 101 7.012784 4 C s
43 -5.597550 2 C s 70 -5.455553 3 C py
156 4.633810 6 C px 186 4.389336 7 C py
Vector 172 Occ=0.000000D+00 E= 1.181640D+00
MO Center= -6.6D-01, 5.5D-01, 4.6D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 11.133976 2 C px 68 -9.497105 3 C s
10 8.960838 1 O s 72 -8.213466 3 C s
126 -8.202716 5 C s 101 -7.498856 4 C s
97 7.364733 4 C s 70 6.504912 3 C py
300 5.388349 11 O s 130 5.330900 5 C s
Vector 173 Occ=0.000000D+00 E= 1.190277D+00
MO Center= -1.9D-01, 1.3D+00, -8.3D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 19.979147 3 C s 155 -12.757554 6 C s
97 -10.215748 4 C s 184 8.856650 7 C s
39 -6.995012 2 C s 98 6.866183 4 C px
157 -5.878755 6 C py 69 5.071782 3 C px
127 -5.037643 5 C px 70 -4.998519 3 C py
Vector 174 Occ=0.000000D+00 E= 1.207846D+00
MO Center= 4.0D-01, -4.2D-01, -1.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.656498 10 O s 217 -8.659866 8 N s
126 -7.685094 5 C s 97 7.313223 4 C s
39 6.992522 2 C s 68 -6.477607 3 C s
155 5.180262 6 C s 127 4.849779 5 C px
219 4.868425 8 N py 99 -4.496261 4 C py
Vector 175 Occ=0.000000D+00 E= 1.210179D+00
MO Center= -2.9D-01, -2.2D-01, 6.3D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.810013 5 C s 275 10.964724 10 O s
72 -10.511145 3 C s 68 7.308876 3 C s
130 6.785920 5 C s 246 -6.601951 9 O s
132 6.217900 5 C py 156 -5.976694 6 C px
217 -5.946329 8 N s 127 -5.679684 5 C px
Vector 176 Occ=0.000000D+00 E= 1.222785D+00
MO Center= 6.2D-01, 1.1D-01, -9.9D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.924588 2 C s 217 -9.720822 8 N s
101 7.904032 4 C s 43 -6.285164 2 C s
184 -5.992313 7 C s 213 5.483845 8 N s
271 -4.545137 10 O s 275 4.544621 10 O s
242 -4.507312 9 O s 73 -4.332813 3 C px
Vector 177 Occ=0.000000D+00 E= 1.235131D+00
MO Center= 4.7D-01, -5.4D-01, -1.7D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 16.514350 9 O s 217 -15.938105 8 N s
126 15.075442 5 C s 39 -12.495784 2 C s
184 10.255938 7 C s 218 -8.776935 8 N px
155 -7.640865 6 C s 160 7.000862 6 C px
161 -6.953981 6 C py 242 -6.912125 9 O s
Vector 178 Occ=0.000000D+00 E= 1.237921D+00
MO Center= 4.8D-02, -3.2D-01, -1.7D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 14.068178 7 C s 39 -9.941004 2 C s
155 -8.119281 6 C s 40 -7.722444 2 C px
68 6.946998 3 C s 10 -5.989529 1 O s
43 -5.663132 2 C s 102 -5.179832 4 C px
72 -4.681661 3 C s 185 4.613056 7 C px
Vector 179 Occ=0.000000D+00 E= 1.264076D+00
MO Center= 4.1D-01, -6.5D-01, -1.7D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 12.088048 10 O s 72 -10.910854 3 C s
271 -8.413544 10 O s 246 -8.294080 9 O s
39 8.196402 2 C s 126 -8.185705 5 C s
132 7.876715 5 C py 242 7.649766 9 O s
184 6.736194 7 C s 130 6.369323 5 C s
Vector 180 Occ=0.000000D+00 E= 1.271166D+00
MO Center= -2.3D-01, 8.3D-01, 6.9D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.735334 3 C s 155 -16.251286 6 C s
43 -14.034315 2 C s 98 12.920842 4 C px
101 12.841217 4 C s 69 11.177983 3 C px
97 -10.939108 4 C s 73 -9.163871 3 C px
72 -9.000413 3 C s 128 -8.974011 5 C py
Vector 181 Occ=0.000000D+00 E= 1.276896D+00
MO Center= 4.5D-01, -3.1D-01, 4.1D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 23.242911 2 C s 68 -18.251870 3 C s
97 18.118051 4 C s 184 -15.741933 7 C s
127 13.041796 5 C px 155 12.125650 6 C s
126 -11.049596 5 C s 186 -9.057921 7 C py
157 8.870148 6 C py 99 -8.779985 4 C py
Vector 182 Occ=0.000000D+00 E= 1.289723D+00
MO Center= -2.3D-01, 3.9D-02, 2.1D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.466403 4 C s 69 -7.536464 3 C px
155 -6.967411 6 C s 217 6.307711 8 N s
41 -5.690714 2 C py 43 5.117141 2 C s
101 -5.134988 4 C s 102 4.719844 4 C px
213 -4.736334 8 N s 72 4.484704 3 C s
Vector 183 Occ=0.000000D+00 E= 1.299781D+00
MO Center= -7.1D-01, 2.9D-01, 7.2D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.284568 6 C s 184 9.929211 7 C s
72 -9.496884 3 C s 217 -9.154024 8 N s
68 -8.566715 3 C s 41 8.081217 2 C py
126 -6.632035 5 C s 39 -6.194353 2 C s
130 6.220227 5 C s 97 5.861893 4 C s
Vector 184 Occ=0.000000D+00 E= 1.318724D+00
MO Center= -5.3D-01, 3.1D-01, 8.7D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.564576 3 C s 39 -12.778844 2 C s
97 -12.504627 4 C s 126 9.827749 5 C s
70 -5.210761 3 C py 99 5.195038 4 C py
40 -5.034935 2 C px 127 -4.975088 5 C px
155 4.486051 6 C s 10 -4.453133 1 O s
Vector 185 Occ=0.000000D+00 E= 1.330250D+00
MO Center= -5.5D-02, 3.9D-01, 6.3D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.764775 6 C s 184 -12.681210 7 C s
97 -11.327648 4 C s 68 10.756710 3 C s
156 -6.324089 6 C px 185 -4.820867 7 C px
217 -4.785800 8 N s 126 4.577179 5 C s
98 4.168666 4 C px 151 -3.763156 6 C s
Vector 186 Occ=0.000000D+00 E= 1.347521D+00
MO Center= -5.3D-01, 8.5D-01, 7.8D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.574952 6 C s 184 -7.828909 7 C s
126 -6.083363 5 C s 39 5.930979 2 C s
186 -4.825593 7 C py 40 4.190526 2 C px
10 3.816926 1 O s 157 3.641173 6 C py
72 -3.353858 3 C s 68 -3.266889 3 C s
Vector 187 Occ=0.000000D+00 E= 1.354440D+00
MO Center= 1.7D-01, 1.2D+00, 4.8D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 21.681150 7 C s 155 -14.272845 6 C s
97 -9.591666 4 C s 127 -9.554935 5 C px
156 8.611392 6 C px 39 -8.233844 2 C s
157 -7.429065 6 C py 300 6.399555 11 O s
40 -6.290416 2 C px 213 -6.238418 8 N s
Vector 188 Occ=0.000000D+00 E= 1.368470D+00
MO Center= -4.3D-01, 1.4D+00, 7.5D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.391822 5 C s 68 -9.683368 3 C s
155 -8.218502 6 C s 98 -6.690062 4 C px
69 -6.350612 3 C px 41 -5.671070 2 C py
99 5.174040 4 C py 74 -4.719513 3 C py
128 4.291975 5 C py 70 -3.641269 3 C py
Vector 189 Occ=0.000000D+00 E= 1.380157D+00
MO Center= -1.0D+00, 9.1D-01, 1.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 14.060561 6 C px 128 12.495416 5 C py
185 9.496024 7 C px 39 -9.119286 2 C s
184 8.401725 7 C s 126 -6.871348 5 C s
98 -6.353827 4 C px 41 -6.312512 2 C py
70 -6.056821 3 C py 157 5.790869 6 C py
Vector 190 Occ=0.000000D+00 E= 1.400206D+00
MO Center= -1.1D-01, 3.8D-01, 2.4D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 24.100152 5 C s 39 13.749421 2 C s
97 -12.827418 4 C s 155 -11.745024 6 C s
127 -9.689256 5 C px 101 7.444685 4 C s
300 7.042974 11 O s 72 6.374447 3 C s
184 -6.313788 7 C s 157 -5.825252 6 C py
Vector 191 Occ=0.000000D+00 E= 1.404130D+00
MO Center= 3.6D-01, 6.8D-01, -1.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.076058 4 C s 127 9.356442 5 C px
126 -8.810276 5 C s 155 8.143570 6 C s
72 -7.847104 3 C s 300 -7.324034 11 O s
130 5.942147 5 C s 157 5.642072 6 C py
304 -4.480834 11 O s 102 -4.384358 4 C px
Vector 192 Occ=0.000000D+00 E= 1.410871D+00
MO Center= -1.3D-01, 6.2D-01, 7.4D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.398487 2 C s 72 -10.427930 3 C s
130 9.600032 5 C s 43 -9.287031 2 C s
102 -9.153761 4 C px 184 -8.143131 7 C s
73 -7.767687 3 C px 155 7.717743 6 C s
101 7.168680 4 C s 132 6.179452 5 C py
Vector 193 Occ=0.000000D+00 E= 1.421984D+00
MO Center= -1.2D+00, 4.6D-01, 1.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.939016 3 C s 41 -12.265617 2 C py
185 10.554819 7 C px 157 8.470552 6 C py
128 8.217458 5 C py 156 7.495323 6 C px
97 -7.388734 4 C s 70 -7.120265 3 C py
10 -6.329747 1 O s 72 5.724790 3 C s
Vector 194 Occ=0.000000D+00 E= 1.447044D+00
MO Center= -2.3D-01, 6.5D-01, 7.1D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 24.315734 2 C s 155 21.833220 6 C s
184 -21.835077 7 C s 97 20.833611 4 C s
68 -20.423885 3 C s 126 -19.948774 5 C s
72 11.143600 3 C s 43 10.154626 2 C s
102 8.657224 4 C px 186 -8.319247 7 C py
Vector 195 Occ=0.000000D+00 E= 1.460504D+00
MO Center= 1.4D-01, -3.1D-01, 2.8D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 21.882737 6 C s 39 17.228463 2 C s
184 -16.017573 7 C s 126 -13.169397 5 C s
68 -12.938126 3 C s 97 12.462172 4 C s
186 -6.164764 7 C py 40 5.991712 2 C px
127 5.773272 5 C px 98 -4.699423 4 C px
Vector 196 Occ=0.000000D+00 E= 1.467581D+00
MO Center= -2.9D-01, 4.6D-01, 6.1D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 28.696213 7 C s 155 -21.825612 6 C s
126 19.779713 5 C s 68 17.148355 3 C s
97 -16.928980 4 C s 43 15.782263 2 C s
101 -15.126415 4 C s 39 -14.383851 2 C s
102 11.719628 4 C px 156 11.735826 6 C px
Vector 197 Occ=0.000000D+00 E= 1.485151D+00
MO Center= 4.5D-01, 1.3D+00, -9.3D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 24.890982 4 C s 68 -18.952920 3 C s
39 16.515377 2 C s 126 -15.922581 5 C s
155 14.858265 6 C s 184 -13.990126 7 C s
156 -6.785517 6 C px 127 6.426164 5 C px
185 -5.205083 7 C px 132 -5.108497 5 C py
Vector 198 Occ=0.000000D+00 E= 1.515399D+00
MO Center= -1.1D-01, 4.4D-01, 4.4D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.314990 5 C s 157 -7.352249 6 C py
213 -5.372050 8 N s 73 -5.168747 3 C px
130 4.650759 5 C s 72 -4.297494 3 C s
127 -4.043956 5 C px 41 3.760651 2 C py
70 3.611393 3 C py 43 -3.360170 2 C s
Vector 199 Occ=0.000000D+00 E= 1.540347D+00
MO Center= 2.3D-01, -6.6D-01, -4.0D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.495362 3 C s 97 -6.421395 4 C s
43 -6.160708 2 C s 102 -4.895533 4 C px
185 4.694004 7 C px 41 -4.596854 2 C py
73 -4.526321 3 C px 101 3.841775 4 C s
190 3.844483 7 C py 132 3.812907 5 C py
Vector 200 Occ=0.000000D+00 E= 1.563189D+00
MO Center= 3.7D-02, -7.5D-01, 2.0D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -12.687762 8 N s 126 12.397689 5 C s
155 -11.600244 6 C s 157 -10.205718 6 C py
97 -9.883429 4 C s 127 -8.844207 5 C px
184 7.661548 7 C s 156 6.919309 6 C px
68 6.137852 3 C s 101 5.330281 4 C s
Vector 201 Occ=0.000000D+00 E= 1.611710D+00
MO Center= -3.9D-01, -1.1D-01, 8.5D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.501416 7 C s 101 -5.385656 4 C s
43 5.216174 2 C s 73 4.056654 3 C px
97 -4.043999 4 C s 213 -3.076185 8 N s
156 3.044760 6 C px 45 2.717733 2 C py
351 -2.599507 15 H s 190 -2.496799 7 C py
Vector 202 Occ=0.000000D+00 E= 1.639253D+00
MO Center= 3.0D-01, -3.5D-01, 6.4D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.334814 3 C s 102 3.533084 4 C px
132 -3.368432 5 C py 130 -3.075643 5 C s
43 2.997734 2 C s 184 3.000619 7 C s
39 -2.953740 2 C s 73 2.746638 3 C px
97 2.563349 4 C s 215 2.448967 8 N py
Vector 203 Occ=0.000000D+00 E= 1.654543D+00
MO Center= -3.2D-02, -3.9D-01, -2.4D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.062228 4 C s 126 -5.741253 5 C s
68 -5.511381 3 C s 184 -5.519307 7 C s
157 5.467921 6 C py 69 -4.051695 3 C px
127 3.858653 5 C px 98 -3.807546 4 C px
39 3.701000 2 C s 213 3.521837 8 N s
Vector 204 Occ=0.000000D+00 E= 1.706132D+00
MO Center= 1.1D+00, -3.4D-01, -1.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.603241 8 N s 157 5.470363 6 C py
215 5.380522 8 N py 68 4.566703 3 C s
155 -4.548840 6 C s 97 -3.426661 4 C s
214 -3.370928 8 N px 39 -3.103328 2 C s
40 -2.509491 2 C px 72 2.131953 3 C s
Vector 205 Occ=0.000000D+00 E= 1.740462D+00
MO Center= 4.5D-01, -9.3D-01, -9.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.243883 7 C s 156 6.113709 6 C px
155 -4.463985 6 C s 214 -4.293737 8 N px
39 -3.816522 2 C s 242 3.345379 9 O s
271 -3.262542 10 O s 185 2.940486 7 C px
216 2.542078 8 N pz 40 -2.285881 2 C px
Vector 206 Occ=0.000000D+00 E= 1.751927D+00
MO Center= -6.7D-01, 1.9D-01, 3.8D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 6.706893 6 C py 213 5.215754 8 N s
184 -4.779707 7 C s 215 4.764139 8 N py
126 -4.200010 5 C s 72 3.961356 3 C s
156 -3.931027 6 C px 127 3.377875 5 C px
132 -2.625719 5 C py 101 2.539849 4 C s
Vector 207 Occ=0.000000D+00 E= 1.757626D+00
MO Center= -1.0D-01, -2.9D-01, 1.0D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.792545 5 C s 97 -3.496757 4 C s
214 2.984643 8 N px 157 -2.836208 6 C py
127 -2.561062 5 C px 242 -2.548625 9 O s
271 2.186716 10 O s 155 -2.113337 6 C s
216 -1.964202 8 N pz 72 -1.819589 3 C s
Vector 208 Occ=0.000000D+00 E= 1.801120D+00
MO Center= 7.3D-01, -9.5D-01, -1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 16.067814 8 N s 217 -8.853952 8 N s
157 4.828652 6 C py 209 -3.476740 8 N s
126 -3.350298 5 C s 215 2.972660 8 N py
102 2.830929 4 C px 232 -2.807117 8 N dzz
72 2.706868 3 C s 43 2.669058 2 C s
Vector 209 Occ=0.000000D+00 E= 1.863489D+00
MO Center= -1.5D-01, 1.4D+00, 5.1D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.614644 3 C s 98 5.228839 4 C px
97 -4.826480 4 C s 112 4.734409 4 C dxy
69 4.579354 3 C px 83 4.580458 3 C dxy
156 -3.127026 6 C px 43 -3.060187 2 C s
101 2.970615 4 C s 128 -2.744005 5 C py
Vector 210 Occ=0.000000D+00 E= 1.873233D+00
MO Center= 9.0D-03, 4.3D-01, 6.2D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.557199 8 N s 43 1.841312 2 C s
156 1.798354 6 C px 144 1.736595 5 C dyz
185 1.727033 7 C px 217 -1.609765 8 N s
97 1.592277 4 C s 171 1.560236 6 C dxz
209 -1.546552 8 N s 57 -1.534864 2 C dyz
Vector 211 Occ=0.000000D+00 E= 1.883330D+00
MO Center= 7.3D-02, 1.7D-01, 5.8D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.888153 3 C s 184 4.529490 7 C s
155 -3.516874 6 C s 101 2.989602 4 C s
56 -2.874659 2 C dyy 130 -2.791846 5 C s
132 -2.769052 5 C py 68 2.623832 3 C s
156 2.395924 6 C px 40 -2.341371 2 C px
Vector 212 Occ=0.000000D+00 E= 1.907514D+00
MO Center= -3.3D-01, 3.2D-01, -6.6D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.201504 4 C s 68 -4.194834 3 C s
127 4.110823 5 C px 126 -4.046002 5 C s
157 3.701534 6 C py 155 3.574509 6 C s
213 -3.352231 8 N s 39 3.089504 2 C s
143 -2.842668 5 C dyy 184 -2.643256 7 C s
Vector 213 Occ=0.000000D+00 E= 1.917992D+00
MO Center= -1.0D+00, 4.0D-01, 1.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.923997 4 C s 68 -7.974281 3 C s
184 -7.242073 7 C s 155 6.620210 6 C s
127 6.537028 5 C px 126 -5.959995 5 C s
39 5.889152 2 C s 40 5.013907 2 C px
56 4.748387 2 C dyy 157 4.658977 6 C py
Vector 214 Occ=0.000000D+00 E= 1.941346D+00
MO Center= -3.5D-01, -1.2D-03, 1.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.148430 6 C s 128 2.029074 5 C py
69 -1.914868 3 C px 68 -1.894600 3 C s
198 1.877395 7 C dxx 98 -1.844892 4 C px
199 1.755731 7 C dxy 56 -1.709852 2 C dyy
97 1.582259 4 C s 156 1.567559 6 C px
Vector 215 Occ=0.000000D+00 E= 1.968326D+00
MO Center= -4.6D-02, -4.9D-01, -6.5D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.994005 7 C s 97 -7.337777 4 C s
155 -6.985123 6 C s 68 6.945435 3 C s
156 6.084121 6 C px 40 -5.794052 2 C px
39 -4.790608 2 C s 185 4.550110 7 C px
127 -3.811869 5 C px 201 3.171708 7 C dyy
Vector 216 Occ=0.000000D+00 E= 2.031207D+00
MO Center= -7.5D-01, 4.8D-01, 1.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -6.948351 7 C s 39 6.447437 2 C s
213 6.136276 8 N s 101 -5.427893 4 C s
43 5.235274 2 C s 156 -5.128673 6 C px
127 4.710822 5 C px 155 4.694272 6 C s
53 -4.510360 2 C dxx 97 3.901685 4 C s
Vector 217 Occ=0.000000D+00 E= 2.066457D+00
MO Center= 8.7D-01, -1.2D+00, -1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.801131 4 C s 157 -2.685213 6 C py
72 2.518656 3 C s 156 -2.414073 6 C px
213 -2.403531 8 N s 126 2.317040 5 C s
128 -2.305365 5 C py 43 -2.174213 2 C s
184 -2.083932 7 C s 142 -1.684463 5 C dxz
Vector 218 Occ=0.000000D+00 E= 2.120224D+00
MO Center= -1.3D-01, 4.1D-01, 8.2D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.718129 3 C s 213 6.081201 8 N s
102 5.597028 4 C px 199 5.252063 7 C dxy
170 4.943725 6 C dxy 130 -4.796450 5 C s
331 4.790397 13 H s 85 -4.716931 3 C dyy
351 -4.645541 15 H s 64 -4.556495 3 C s
Vector 219 Occ=0.000000D+00 E= 2.166956D+00
MO Center= 2.5D-01, -4.2D-01, -3.5D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 6.641194 4 C dxy 341 -6.587449 14 H s
331 6.234146 13 H s 83 6.199269 3 C dxy
10 -5.349246 1 O s 140 -5.101353 5 C dxx
114 5.058830 4 C dyy 85 -4.747013 3 C dyy
351 4.650655 15 H s 199 -4.527601 7 C dxy
Vector 220 Occ=0.000000D+00 E= 2.192985D+00
MO Center= 8.7D-01, -1.4D+00, -1.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.588836 8 N s 72 -3.112161 3 C s
232 -3.070371 8 N dzz 130 2.957531 5 C s
43 -2.885290 2 C s 73 -2.691451 3 C px
230 -2.585421 8 N dyy 101 2.511214 4 C s
209 -2.495384 8 N s 102 -2.462582 4 C px
Vector 221 Occ=0.000000D+00 E= 2.252463D+00
MO Center= -1.6D+00, 2.8D-01, 2.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.107573 3 C s 321 -5.930020 12 H s
43 5.472687 2 C s 10 5.430090 1 O s
130 -5.344386 5 C s 73 5.272363 3 C px
39 -4.613864 2 C s 102 4.533572 4 C px
101 -4.379383 4 C s 12 4.159472 1 O py
Vector 222 Occ=0.000000D+00 E= 2.272332D+00
MO Center= 1.2D+00, 4.3D-01, -1.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 11.126148 11 O s 72 -7.808111 3 C s
361 -7.146617 16 H s 68 5.930781 3 C s
302 5.267557 11 O py 130 5.131122 5 C s
213 -5.025995 8 N s 132 4.931383 5 C py
39 -4.857845 2 C s 155 -4.479734 6 C s
Vector 223 Occ=0.000000D+00 E= 2.303629D+00
MO Center= 4.3D-01, -6.6D-02, -7.8D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 -4.651725 11 O s 127 4.434197 5 C px
170 3.928828 6 C dxy 155 3.823007 6 C s
72 3.140520 3 C s 101 3.091445 4 C s
199 2.835436 7 C dxy 301 2.674833 11 O px
97 2.527517 4 C s 43 -2.257260 2 C s
Vector 224 Occ=0.000000D+00 E= 2.349590D+00
MO Center= -6.0D-01, 6.0D-01, 8.9D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.607271 1 O s 300 -8.429819 11 O s
97 5.258407 4 C s 53 -5.076452 2 C dxx
184 -4.984081 7 C s 140 4.889016 5 C dxx
127 4.834968 5 C px 155 4.800290 6 C s
40 4.718638 2 C px 68 -4.536786 3 C s
Vector 225 Occ=0.000000D+00 E= 2.397455D+00
MO Center= -6.5D-01, 6.0D-01, 1.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.913083 1 O s 101 -7.717163 4 C s
126 7.224982 5 C s 43 6.449559 2 C s
157 -5.172620 6 C py 213 -5.140466 8 N s
53 -4.767160 2 C dxx 127 -4.522865 5 C px
140 -4.033455 5 C dxx 72 -3.968339 3 C s
Vector 226 Occ=0.000000D+00 E= 2.430669D+00
MO Center= 1.4D+00, -1.8D+00, -3.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.369871 9 O s 217 6.104815 8 N s
213 -5.417370 8 N s 271 4.645689 10 O s
155 -3.499808 6 C s 243 -3.331277 9 O px
215 2.705538 8 N py 214 -2.575233 8 N px
72 -2.462844 3 C s 245 2.209966 9 O pz
Vector 227 Occ=0.000000D+00 E= 2.437445D+00
MO Center= -2.6D-01, -4.0D-01, 1.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.706813 3 C s 83 5.683639 3 C dxy
112 5.694751 4 C dxy 331 5.287101 13 H s
271 4.822063 10 O s 341 -4.691388 14 H s
97 -4.561005 4 C s 242 -4.315325 9 O s
126 4.252576 5 C s 72 4.004379 3 C s
Vector 228 Occ=0.000000D+00 E= 2.459750D+00
MO Center= 7.9D-02, -3.5D-02, 3.7D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -8.731797 3 C s 39 8.104467 2 C s
130 6.444954 5 C s 83 -6.361602 3 C dxy
112 -6.098952 4 C dxy 68 -5.874362 3 C s
199 5.698535 7 C dxy 97 5.479538 4 C s
126 -5.419491 5 C s 331 -5.045893 13 H s
Vector 229 Occ=0.000000D+00 E= 2.468537D+00
MO Center= 5.8D-01, 6.6D-01, -3.2D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 -6.982329 11 O s 97 6.567205 4 C s
68 -5.369347 3 C s 341 4.437622 14 H s
127 4.367760 5 C px 112 -4.145339 4 C dxy
331 -4.156654 13 H s 141 -4.019004 5 C dxy
114 -3.928704 4 C dyy 83 -3.864459 3 C dxy
Vector 230 Occ=0.000000D+00 E= 2.507875D+00
MO Center= 3.9D-01, -5.3D-01, -3.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.046928 4 C s 72 6.481671 3 C s
43 -6.243707 2 C s 130 -4.252350 5 C s
45 -3.855280 2 C py 271 3.702081 10 O s
132 -3.442373 5 C py 159 -3.261156 6 C s
199 -3.212794 7 C dxy 242 -3.142714 9 O s
Vector 231 Occ=0.000000D+00 E= 2.525805D+00
MO Center= -4.1D-01, 6.3D-01, 8.9D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.015522 3 C s 101 4.697132 4 C s
43 -3.419200 2 C s 130 -3.364969 5 C s
199 -2.995053 7 C dxy 132 -2.700098 5 C py
170 -2.526466 6 C dxy 45 -2.425287 2 C py
351 2.335051 15 H s 159 -2.184171 6 C s
Vector 232 Occ=0.000000D+00 E= 2.600566D+00
MO Center= 1.1D+00, -1.7D+00, -2.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.156323 8 N s 300 -3.838709 11 O s
157 3.457148 6 C py 155 3.430649 6 C s
126 -3.110066 5 C s 127 2.929267 5 C px
169 -2.875062 6 C dxx 228 2.751477 8 N dxy
184 -2.594967 7 C s 275 -2.585228 10 O s
Vector 233 Occ=0.000000D+00 E= 2.658526D+00
MO Center= -2.3D+00, 9.3D-01, 3.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.537543 3 C s 72 -3.514803 3 C s
39 3.044057 2 C s 14 -2.982269 1 O s
130 2.996579 5 C s 199 -2.415336 7 C dxy
351 2.136658 15 H s 44 -2.113004 2 C px
11 -2.014590 1 O px 56 -2.008970 2 C dyy
Vector 234 Occ=0.000000D+00 E= 2.684367D+00
MO Center= 1.2D+00, 9.1D-01, -1.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.622079 5 C s 185 -2.892368 7 C px
156 -2.852893 6 C px 128 -2.768265 5 C py
157 -2.560484 6 C py 97 2.318904 4 C s
304 -2.238288 11 O s 141 2.175273 5 C dxy
184 -2.144606 7 C s 131 2.132378 5 C px
Vector 235 Occ=0.000000D+00 E= 2.710200D+00
MO Center= -7.8D-01, 1.5D+00, 1.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.306122 3 C s 67 1.108198 3 C pz
184 1.098593 7 C s 97 -1.087005 4 C s
155 -0.908728 6 C s 63 -0.816530 3 C pz
96 0.778969 4 C pz 39 -0.758032 2 C s
351 0.716347 15 H s 38 -0.698049 2 C pz
Vector 236 Occ=0.000000D+00 E= 2.738706D+00
MO Center= -6.5D-01, 1.2D+00, 1.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.452935 5 C s 213 -1.394903 8 N s
157 -1.134509 6 C py 96 1.083446 4 C pz
185 -0.895285 7 C px 39 -0.880864 2 C s
38 -0.830678 2 C pz 67 -0.827832 3 C pz
72 0.776742 3 C s 92 -0.774161 4 C pz
Vector 237 Occ=0.000000D+00 E= 2.782536D+00
MO Center= 1.2D-01, 3.4D-01, -1.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.074641 8 N s 72 1.798607 3 C s
213 1.804453 8 N s 246 -1.643412 9 O s
125 1.382496 5 C pz 130 -1.237685 5 C s
300 -1.201398 11 O s 160 -1.048956 6 C px
183 -1.050634 7 C pz 121 -0.955170 5 C pz
Vector 238 Occ=0.000000D+00 E= 2.805697D+00
MO Center= -4.1D-01, 5.6D-01, 6.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.774220 3 C s 101 3.267052 4 C s
130 -2.858965 5 C s 132 -2.507439 5 C py
331 2.386624 13 H s 341 2.115948 14 H s
300 -1.790344 11 O s 40 -1.727243 2 C px
68 1.666039 3 C s 159 -1.665370 6 C s
Vector 239 Occ=0.000000D+00 E= 2.838985D+00
MO Center= -2.5D-01, 1.5D+00, 4.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.173728 5 C s 184 -3.579646 7 C s
341 -3.591672 14 H s 40 3.451916 2 C px
331 -3.283865 13 H s 127 -3.186370 5 C px
39 3.070394 2 C s 155 -2.831589 6 C s
128 -2.547346 5 C py 68 -2.397091 3 C s
Vector 240 Occ=0.000000D+00 E= 2.916094D+00
MO Center= -4.5D-01, 9.6D-01, 6.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.553420 3 C s 101 2.540069 4 C s
184 2.235497 7 C s 126 -1.894471 5 C s
43 -1.720628 2 C s 39 -1.461228 2 C s
132 -1.452800 5 C py 156 1.429716 6 C px
130 -1.373222 5 C s 218 -1.331120 8 N px
Vector 241 Occ=0.000000D+00 E= 2.935393D+00
MO Center= -7.9D-01, 1.4D-01, 1.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.102630 7 C s 186 5.485819 7 C py
155 -5.166423 6 C s 97 4.530816 4 C s
157 -4.535794 6 C py 351 4.502293 15 H s
68 -3.659419 3 C s 213 -3.422290 8 N s
275 -2.923896 10 O s 331 -2.931586 13 H s
Vector 242 Occ=0.000000D+00 E= 2.999884D+00
MO Center= -4.7D-01, 7.4D-01, 8.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.540944 8 N s 246 -2.121643 9 O s
213 2.102614 8 N s 275 -1.660733 10 O s
72 1.561451 3 C s 155 -1.511391 6 C s
130 -1.365528 5 C s 39 1.104062 2 C s
159 -1.052203 6 C s 300 -0.866048 11 O s
Vector 243 Occ=0.000000D+00 E= 3.012578D+00
MO Center= -3.7D-01, 8.3D-01, 6.0D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.160716 8 N s 125 0.834730 5 C pz
101 -0.828906 4 C s 86 -0.749791 3 C dyz
213 0.752129 8 N s 96 -0.725818 4 C pz
275 -0.664046 10 O s 72 -0.649142 3 C s
67 0.632000 3 C pz 46 -0.627504 2 C pz
Vector 244 Occ=0.000000D+00 E= 3.036681D+00
MO Center= -3.1D-01, 8.1D-01, 4.4D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.580428 5 C s 72 1.495914 3 C s
217 -1.500751 8 N s 213 -1.424580 8 N s
157 -1.135221 6 C py 101 1.090570 4 C s
246 0.992265 9 O s 127 -0.967881 5 C px
130 -0.953149 5 C s 132 -0.949439 5 C py
Vector 245 Occ=0.000000D+00 E= 3.088165D+00
MO Center= -1.2D+00, 7.6D-01, 1.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.878458 1 O s 300 5.998770 11 O s
126 4.671391 5 C s 157 -3.901393 6 C py
14 -3.531548 1 O s 101 -3.412184 4 C s
213 -3.310140 8 N s 43 3.217351 2 C s
127 -3.127657 5 C px 155 -2.937402 6 C s
Vector 246 Occ=0.000000D+00 E= 3.147669D+00
MO Center= 9.0D-01, -1.3D+00, -2.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.909090 8 N s 246 -7.809620 9 O s
242 7.699039 9 O s 271 5.058443 10 O s
275 -4.369083 10 O s 161 3.407110 6 C py
155 3.055173 6 C s 160 -2.757449 6 C px
157 2.359730 6 C py 351 -2.356168 15 H s
Vector 247 Occ=0.000000D+00 E= 3.165499D+00
MO Center= -3.7D-01, 1.1D+00, 7.4D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 2.897670 11 O s 246 -2.782969 9 O s
217 2.556797 8 N s 68 -2.244299 3 C s
155 -1.990038 6 C s 242 1.982599 9 O s
10 1.889207 1 O s 97 -1.552243 4 C s
40 1.399948 2 C px 218 1.302153 8 N px
Vector 248 Occ=0.000000D+00 E= 3.171061D+00
MO Center= 6.4D-01, -7.8D-01, -6.4D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.618852 10 O s 246 -8.397044 9 O s
97 7.323087 4 C s 271 -7.324173 10 O s
242 6.815204 9 O s 300 -6.308286 11 O s
155 5.345921 6 C s 184 -5.232290 7 C s
68 -4.789840 3 C s 218 4.699238 8 N px
Vector 249 Occ=0.000000D+00 E= 3.178990D+00
MO Center= 1.4D-01, -1.5D-01, 9.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.651466 7 C s 300 8.843829 11 O s
68 8.581724 3 C s 97 -8.325133 4 C s
275 7.851882 10 O s 155 -7.322721 6 C s
271 -6.829423 10 O s 10 -5.506784 1 O s
127 -4.934710 5 C px 72 -4.714787 3 C s
Vector 250 Occ=0.000000D+00 E= 3.213206D+00
MO Center= -1.9D-01, 5.5D-01, -5.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.883868 9 O s 242 -5.411729 9 O s
10 4.844064 1 O s 275 -3.448409 10 O s
300 3.457704 11 O s 217 -3.274662 8 N s
218 -3.109943 8 N px 126 3.000268 5 C s
43 2.635839 2 C s 40 2.366982 2 C px
Vector 251 Occ=0.000000D+00 E= 3.215597D+00
MO Center= -5.8D-01, 6.2D-01, 9.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.479750 10 O s 246 -3.865778 9 O s
126 -2.567355 5 C s 300 -2.534799 11 O s
218 2.405110 8 N px 271 -2.359098 10 O s
242 2.214811 9 O s 220 -1.706698 8 N pz
127 1.680578 5 C px 72 -1.491305 3 C s
Vector 252 Occ=0.000000D+00 E= 3.242343D+00
MO Center= -4.5D-01, 2.9D-01, 7.4D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.265439 3 C s 130 -5.818660 5 C s
102 4.874432 4 C px 73 3.953336 3 C px
132 -3.939771 5 C py 43 3.343735 2 C s
103 -2.845545 4 C py 44 -2.606854 2 C px
159 -2.321304 6 C s 14 -2.102265 1 O s
Vector 253 Occ=0.000000D+00 E= 3.243628D+00
MO Center= -3.9D-01, 1.0D+00, 6.2D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.966098 3 C s 184 2.219342 7 C s
130 -2.092820 5 C s 97 -1.848290 4 C s
102 1.764774 4 C px 43 1.712473 2 C s
155 -1.670572 6 C s 73 1.628679 3 C px
103 -1.536198 4 C py 101 -1.227603 4 C s
Vector 254 Occ=0.000000D+00 E= 3.258094D+00
MO Center= 1.4D-01, 8.1D-01, 5.0D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.893557 3 C s 300 4.118061 11 O s
101 3.899270 4 C s 97 -3.580466 4 C s
155 -3.572154 6 C s 43 -3.425176 2 C s
184 2.908993 7 C s 40 -2.874173 2 C px
103 2.731609 4 C py 74 -2.475228 3 C py
Vector 255 Occ=0.000000D+00 E= 3.269320D+00
MO Center= -2.1D-01, 6.7D-01, 3.3D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.911806 6 C s 97 -1.929795 4 C s
242 1.809903 9 O s 184 1.718535 7 C s
68 -1.213034 3 C s 128 1.113131 5 C py
72 1.088872 3 C s 213 -1.056446 8 N s
41 1.006764 2 C py 331 0.881872 13 H s
Vector 256 Occ=0.000000D+00 E= 3.292337D+00
MO Center= -4.5D-01, 5.7D-01, 8.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.372808 4 C s 155 -4.778596 6 C s
101 -4.441733 4 C s 217 4.321219 8 N s
184 -3.592012 7 C s 68 3.182808 3 C s
275 -3.097567 10 O s 43 3.071049 2 C s
72 -3.038990 3 C s 271 2.682374 10 O s
Vector 257 Occ=0.000000D+00 E= 3.296566D+00
MO Center= -4.4D-01, 1.3D+00, 6.5D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.374960 7 C s 10 -5.647414 1 O s
40 -4.149082 2 C px 39 -4.011014 2 C s
97 -3.510159 4 C s 300 -2.926760 11 O s
217 -2.826649 8 N s 331 2.787572 13 H s
246 2.514624 9 O s 242 -2.490058 9 O s
Vector 258 Occ=0.000000D+00 E= 3.311932D+00
MO Center= -7.3D-01, 4.7D-01, 1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.712867 3 C s 97 -4.561924 4 C s
101 4.305519 4 C s 126 4.101783 5 C s
155 4.109899 6 C s 184 -3.944793 7 C s
99 3.689476 4 C py 132 -3.511459 5 C py
130 -3.412331 5 C s 300 2.680289 11 O s
Vector 259 Occ=0.000000D+00 E= 3.328514D+00
MO Center= -4.2D-01, 7.8D-01, 6.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.295179 3 C s 10 2.254108 1 O s
157 -2.253244 6 C py 39 2.234342 2 C s
40 2.177715 2 C px 271 2.129417 10 O s
214 1.856983 8 N px 127 -1.798009 5 C px
130 -1.777505 5 C s 126 1.583585 5 C s
Vector 260 Occ=0.000000D+00 E= 3.356305D+00
MO Center= -9.9D-01, 1.1D+00, 1.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.194988 2 C s 184 -5.190807 7 C s
10 4.389986 1 O s 126 -4.299359 5 C s
186 -3.579525 7 C py 155 3.353283 6 C s
351 -3.090404 15 H s 72 -2.947985 3 C s
157 2.717236 6 C py 40 2.576501 2 C px
Vector 261 Occ=0.000000D+00 E= 3.382761D+00
MO Center= -1.8D-01, 7.1D-01, 4.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.894035 3 C s 101 7.981907 4 C s
130 -6.226229 5 C s 43 -5.191446 2 C s
132 -5.010822 5 C py 159 -4.432679 6 C s
45 -3.943088 2 C py 160 -3.330892 6 C px
188 -3.320175 7 C s 189 3.334117 7 C px
Vector 262 Occ=0.000000D+00 E= 3.397968D+00
MO Center= 1.3D-01, 2.9D-01, -1.1D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.330411 5 C s 39 -4.982372 2 C s
72 -4.330267 3 C s 217 -4.056991 8 N s
68 3.940213 3 C s 97 -3.930795 4 C s
186 3.387156 7 C py 130 3.298618 5 C s
132 3.239013 5 C py 157 -3.179599 6 C py
Vector 263 Occ=0.000000D+00 E= 3.428758D+00
MO Center= -6.8D-01, 6.3D-01, 8.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.599125 2 C s 127 6.044995 5 C px
155 5.935081 6 C s 68 -5.386093 3 C s
184 -5.175727 7 C s 97 4.516756 4 C s
157 3.995602 6 C py 300 -3.770949 11 O s
126 -3.299114 5 C s 156 -3.179020 6 C px
Vector 264 Occ=0.000000D+00 E= 3.450970D+00
MO Center= -1.3D-01, 1.1D+00, 4.3D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -1.067369 4 C s 68 0.987596 3 C s
115 0.954184 4 C dyz 144 0.849025 5 C dyz
84 0.842151 3 C dxz 100 -0.818867 4 C pz
39 -0.803255 2 C s 109 -0.801695 4 C dyz
78 -0.777053 3 C dxz 138 -0.768950 5 C dyz
Vector 265 Occ=0.000000D+00 E= 3.468422D+00
MO Center= -5.9D-01, 6.0D-01, 9.7D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -4.911890 4 C s 68 4.631209 3 C s
126 4.119385 5 C s 155 -4.132450 6 C s
39 -4.050305 2 C s 184 4.038001 7 C s
127 -3.015972 5 C px 99 2.650448 4 C py
217 -2.656643 8 N s 271 -2.441074 10 O s
Vector 266 Occ=0.000000D+00 E= 3.476315D+00
MO Center= -3.2D-01, 7.3D-01, 5.8D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.197194 2 C s 184 -2.930161 7 C s
101 2.056073 4 C s 72 1.951459 3 C s
10 -1.595719 1 O s 68 -1.564724 3 C s
155 1.511173 6 C s 300 -1.504195 11 O s
271 1.356466 10 O s 43 -1.277106 2 C s
Vector 267 Occ=0.000000D+00 E= 3.484861D+00
MO Center= -2.2D-01, 6.4D-01, 2.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.134923 3 C s 97 -11.041911 4 C s
39 -10.917677 2 C s 126 10.316590 5 C s
155 -8.996442 6 C s 184 7.652845 7 C s
40 -5.080627 2 C px 70 -5.003447 3 C py
99 4.317489 4 C py 186 4.188155 7 C py
Vector 268 Occ=0.000000D+00 E= 3.491374D+00
MO Center= -6.0D-01, 6.2D-01, 9.6D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.727827 2 C s 68 -4.390853 3 C s
184 -3.840620 7 C s 97 3.710240 4 C s
155 3.009354 6 C s 126 -2.819811 5 C s
40 2.320482 2 C px 70 2.050786 3 C py
186 -1.622128 7 C py 10 1.585236 1 O s
Vector 269 Occ=0.000000D+00 E= 3.503584D+00
MO Center= -4.3D-01, 6.3D-01, 6.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.283144 2 C s 68 -14.577923 3 C s
126 -12.625782 5 C s 97 11.729954 4 C s
184 -11.785689 7 C s 155 11.264483 6 C s
186 -6.225190 7 C py 40 6.123302 2 C px
70 5.964016 3 C py 157 4.832805 6 C py
Vector 270 Occ=0.000000D+00 E= 3.565385D+00
MO Center= -1.9D-01, 7.2D-01, 3.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.419886 2 C s 68 -4.716389 3 C s
184 -2.823793 7 C s 70 2.701494 3 C py
40 2.656765 2 C px 72 2.492843 3 C s
128 2.322884 5 C py 93 -2.068931 4 C s
141 -2.019114 5 C dxy 102 1.760653 4 C px
Vector 271 Occ=0.000000D+00 E= 3.599478D+00
MO Center= -3.4D-01, 6.2D-01, 6.5D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.413146 5 C s 97 -4.804846 4 C s
155 -4.036508 6 C s 68 2.246613 3 C s
157 -2.226321 6 C py 186 2.138785 7 C py
198 -2.007129 7 C dxx 127 -1.841534 5 C px
99 1.728302 4 C py 142 -1.733754 5 C dxz
Vector 272 Occ=0.000000D+00 E= 3.615470D+00
MO Center= -4.4D-01, 1.0D+00, 8.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.446320 5 C s 155 -4.276714 6 C s
184 3.884004 7 C s 97 -3.426721 4 C s
39 -2.914876 2 C s 68 2.637647 3 C s
127 -2.089886 5 C px 331 2.011526 13 H s
99 1.974038 4 C py 341 -1.903941 14 H s
Vector 273 Occ=0.000000D+00 E= 3.629986D+00
MO Center= -4.1D-01, 6.6D-01, 8.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.352094 6 C s 126 -3.577015 5 C s
184 -3.563546 7 C s 156 -3.451406 6 C px
185 -3.400375 7 C px 331 -3.137896 13 H s
114 -3.061624 4 C dyy 85 2.989575 3 C dyy
341 2.713247 14 H s 97 2.451634 4 C s
Vector 274 Occ=0.000000D+00 E= 3.641223D+00
MO Center= -3.8D-01, 1.4D+00, 6.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.630896 6 C s 184 -6.565665 7 C s
126 -6.085282 5 C s 97 5.917874 4 C s
99 -4.735574 4 C py 39 4.525411 2 C s
40 4.301767 2 C px 68 -4.291981 3 C s
127 4.133203 5 C px 70 3.991014 3 C py
Vector 275 Occ=0.000000D+00 E= 3.684572D+00
MO Center= -6.3D-01, 5.8D-01, 1.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.698964 5 C s 157 -5.392842 6 C py
127 -4.858248 5 C px 97 -4.110145 4 C s
155 -3.896000 6 C s 300 3.145467 11 O s
54 -3.075033 2 C dxy 217 -2.636265 8 N s
213 -2.350543 8 N s 141 2.325699 5 C dxy
Vector 276 Occ=0.000000D+00 E= 3.696055D+00
MO Center= -1.2D+00, 1.4D+00, 1.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.827141 6 C s 127 1.173089 5 C px
126 -1.015704 5 C s 326 0.923734 12 H pz
54 0.898839 2 C dxy 184 -0.880932 7 C s
300 -0.862909 11 O s 57 0.833433 2 C dyz
160 -0.828790 6 C px 97 0.785086 4 C s
Vector 277 Occ=0.000000D+00 E= 3.741754D+00
MO Center= 4.0D-01, 1.2D+00, -5.1D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.596213 6 C s 39 1.370959 2 C s
144 1.339422 5 C dyz 184 -1.325385 7 C s
57 -1.263629 2 C dyz 126 -1.253838 5 C s
68 -1.173257 3 C s 97 1.052514 4 C s
275 -1.013481 10 O s 171 0.976140 6 C dxz
Vector 278 Occ=0.000000D+00 E= 3.748115D+00
MO Center= 2.1D-01, -3.1D-01, -3.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.361743 3 C s 102 3.034175 4 C px
54 -2.779411 2 C dxy 132 -2.453094 5 C py
130 -2.273425 5 C s 69 -2.056295 3 C px
41 -1.856307 2 C py 111 1.794317 4 C dxx
43 1.763946 2 C s 218 -1.708350 8 N px
Vector 279 Occ=0.000000D+00 E= 3.825207D+00
MO Center= -2.0D-01, 3.9D-01, 2.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.576073 6 C s 126 -16.266343 5 C s
39 16.003461 2 C s 184 -15.565335 7 C s
97 13.622994 4 C s 68 -13.434681 3 C s
40 5.857208 2 C px 70 5.433083 3 C py
99 -5.423199 4 C py 127 5.287219 5 C px
Vector 280 Occ=0.000000D+00 E= 3.839609D+00
MO Center= -3.5D-01, 2.6D+00, 7.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -0.985783 5 C s 155 0.952326 6 C s
39 0.919190 2 C s 275 -0.824050 10 O s
346 0.820009 14 H pz 68 -0.798747 3 C s
336 0.778147 13 H pz 184 -0.764413 7 C s
349 -0.682288 14 H pz 339 -0.641670 13 H pz
Vector 281 Occ=0.000000D+00 E= 3.851009D+00
MO Center= -9.3D-03, 4.7D-01, 1.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -12.505394 6 C s 126 12.368215 5 C s
39 -11.032737 2 C s 184 10.305230 7 C s
68 10.177006 3 C s 97 -9.751848 4 C s
127 -6.181587 5 C px 157 -5.424718 6 C py
112 -4.991349 4 C dxy 40 -4.699727 2 C px
Vector 282 Occ=0.000000D+00 E= 3.886382D+00
MO Center= -7.6D-01, 2.0D+00, 1.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.906335 2 C s 101 -0.887780 4 C s
336 0.796141 13 H pz 86 0.759246 3 C dyz
339 -0.743377 13 H pz 346 -0.658015 14 H pz
349 0.626651 14 H pz 80 -0.580318 3 C dyz
155 -0.562849 6 C s 73 0.556491 3 C px
Vector 283 Occ=0.000000D+00 E= 3.900118D+00
MO Center= -2.0D-01, 4.1D-01, 5.1D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.836564 5 C s 83 -2.945492 3 C dxy
101 -2.922521 4 C s 155 -2.781463 6 C s
39 -2.636435 2 C s 112 -2.620651 4 C dxy
43 2.306882 2 C s 199 2.107848 7 C dxy
72 -2.043807 3 C s 300 1.940136 11 O s
Vector 284 Occ=0.000000D+00 E= 3.907680D+00
MO Center= -1.5D-01, 5.8D-01, 6.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.433526 4 C s 43 -2.890600 2 C s
83 2.501277 3 C dxy 72 1.910704 3 C s
112 1.888321 4 C dxy 199 -1.851436 7 C dxy
126 -1.771262 5 C s 45 -1.646990 2 C py
300 -1.531266 11 O s 97 -1.516333 4 C s
Vector 285 Occ=0.000000D+00 E= 3.915964D+00
MO Center= -1.7D+00, 1.2D+00, 2.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.654416 3 C s 101 5.984079 4 C s
130 -5.292560 5 C s 132 -3.828608 5 C py
43 -3.663962 2 C s 159 -3.553570 6 C s
184 3.242342 7 C s 10 -2.577151 1 O s
188 -2.491922 7 C s 68 -2.418588 3 C s
Vector 286 Occ=0.000000D+00 E= 3.961117D+00
MO Center= -1.0D+00, 9.2D-01, 1.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.910460 3 C s 184 5.522045 7 C s
39 -5.040355 2 C s 97 -4.527304 4 C s
155 -4.417726 6 C s 64 -4.214773 3 C s
331 3.499644 13 H s 82 -2.870417 3 C dxx
70 -2.784861 3 C py 85 -2.717708 3 C dyy
Vector 287 Occ=0.000000D+00 E= 3.975334D+00
MO Center= -4.4D-01, 9.3D-01, 7.5D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.326690 7 C s 97 -4.459796 4 C s
341 -3.481874 14 H s 180 -3.316446 7 C s
351 3.067624 15 H s 155 -2.867288 6 C s
112 2.839065 4 C dxy 93 2.794817 4 C s
114 2.654538 4 C dyy 201 -2.635739 7 C dyy
Vector 288 Occ=0.000000D+00 E= 4.013290D+00
MO Center= -3.1D-01, 8.8D-01, 6.5D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.090545 5 C s 155 -6.877292 6 C s
72 3.470442 3 C s 97 -3.446180 4 C s
83 3.409311 3 C dxy 68 2.983954 3 C s
331 2.896705 13 H s 157 -2.591385 6 C py
53 2.268298 2 C dxx 127 -2.258746 5 C px
Vector 289 Occ=0.000000D+00 E= 4.036961D+00
MO Center= -2.4D-01, 6.7D-01, 4.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.208875 4 C s 68 -5.987168 3 C s
126 -4.786159 5 C s 43 4.670253 2 C s
351 4.030345 15 H s 341 3.828806 14 H s
101 -3.594221 4 C s 114 -3.512418 4 C dyy
331 -3.454105 13 H s 199 -3.433433 7 C dxy
Vector 290 Occ=0.000000D+00 E= 4.072903D+00
MO Center= -1.2D+00, 6.6D-01, 1.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -4.553635 4 C s 43 4.526845 2 C s
73 3.369976 3 C px 155 3.219090 6 C s
39 -2.413772 2 C s 45 2.210622 2 C py
102 2.047328 4 C px 130 -1.721047 5 C s
170 -1.669562 6 C dxy 184 1.676038 7 C s
Vector 291 Occ=0.000000D+00 E= 4.118449D+00
MO Center= -3.4D-01, 1.2D+00, 6.7D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -8.716026 3 C s 39 8.299880 2 C s
184 -3.704922 7 C s 35 -3.098398 2 C s
72 2.996445 3 C s 40 2.824530 2 C px
97 2.376381 4 C s 83 2.262780 3 C dxy
56 -2.136661 2 C dyy 70 2.084118 3 C py
Vector 292 Occ=0.000000D+00 E= 4.144068D+00
MO Center= 7.8D-01, 8.9D-01, -6.8D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.784042 3 C s 130 -4.901886 5 C s
102 4.696300 4 C px 68 4.359150 3 C s
43 4.166728 2 C s 73 3.560014 3 C px
97 -3.107708 4 C s 132 -2.935230 5 C py
70 -2.813209 3 C py 101 -2.773512 4 C s
Vector 293 Occ=0.000000D+00 E= 4.149292D+00
MO Center= 2.2D-01, 1.0D+00, -4.2D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -7.393955 4 C s 68 7.079272 3 C s
101 -5.799452 4 C s 43 5.138282 2 C s
39 -4.650698 2 C s 184 4.514302 7 C s
64 -4.397042 3 C s 93 3.791150 4 C s
126 3.720540 5 C s 180 -3.648787 7 C s
Vector 294 Occ=0.000000D+00 E= 4.190826D+00
MO Center= -2.4D-01, 5.6D-01, 5.5D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.763280 4 C s 43 6.136133 2 C s
101 -5.963398 4 C s 112 5.056907 4 C dxy
126 -4.652480 5 C s 155 -3.950634 6 C s
341 -3.803685 14 H s 184 3.776684 7 C s
73 3.705497 3 C px 83 3.569299 3 C dxy
Vector 295 Occ=0.000000D+00 E= 4.209764D+00
MO Center= -9.3D-01, 2.0D+00, 1.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -6.349734 6 C s 98 6.101467 4 C px
69 5.461612 3 C px 97 -5.071865 4 C s
128 -4.685225 5 C py 68 4.356434 3 C s
10 -3.368549 1 O s 126 3.045754 5 C s
72 2.807782 3 C s 101 2.806789 4 C s
Vector 296 Occ=0.000000D+00 E= 4.227449D+00
MO Center= -6.9D-01, 1.3D+00, 1.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.783004 7 C s 41 5.261664 2 C py
69 4.282182 3 C px 98 3.899790 4 C px
300 3.054036 11 O s 39 -2.908492 2 C s
127 -2.800049 5 C px 186 2.521907 7 C py
155 -2.263486 6 C s 157 -2.163232 6 C py
Vector 297 Occ=0.000000D+00 E= 4.299208D+00
MO Center= -5.3D-02, -1.6D-01, 1.5D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.545574 2 C dyy 127 3.458706 5 C px
97 2.903371 4 C s 156 -2.854042 6 C px
199 2.559662 7 C dxy 126 -2.223543 5 C s
35 2.133872 2 C s 39 -2.120793 2 C s
155 2.128656 6 C s 198 -2.109909 7 C dxx
Vector 298 Occ=0.000000D+00 E= 4.390243D+00
MO Center= -4.7D-01, -6.5D-01, 7.6D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 7.964067 6 C px 185 7.678947 7 C px
128 6.951612 5 C py 41 -6.481987 2 C py
72 5.238221 3 C s 130 -4.277168 5 C s
155 -4.067319 6 C s 69 -4.026742 3 C px
98 -3.802355 4 C px 102 3.552959 4 C px
Vector 299 Occ=0.000000D+00 E= 4.486155D+00
MO Center= -1.8D-01, 5.6D-01, 2.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 -6.684221 5 C dyy 170 6.600197 6 C dxy
56 6.493750 2 C dyy 199 5.789405 7 C dxy
126 5.735333 5 C s 64 -5.620675 3 C s
93 5.642564 4 C s 169 5.511546 6 C dxx
39 -5.290328 2 C s 111 5.289461 4 C dxx
Vector 300 Occ=0.000000D+00 E= 4.542466D+00
MO Center= -3.8D-01, 3.9D-01, 5.8D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.241178 7 C s 331 4.459939 13 H s
199 4.406857 7 C dxy 351 -4.352550 15 H s
39 -3.690532 2 C s 126 3.598275 5 C s
97 -3.069320 4 C s 170 3.068222 6 C dxy
85 -2.798132 3 C dyy 83 2.779034 3 C dxy
Vector 301 Occ=0.000000D+00 E= 4.624997D+00
MO Center= 4.3D-01, -3.0D-01, -6.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.327821 4 C dxy 97 3.284803 4 C s
213 2.880992 8 N s 341 -2.282613 14 H s
169 -2.216982 6 C dxx 143 2.189029 5 C dyy
180 2.184195 7 C s 184 -2.170122 7 C s
198 1.963494 7 C dxx 73 -1.668795 3 C px
Vector 302 Occ=0.000000D+00 E= 4.695201D+00
MO Center= -6.8D-02, 4.1D-01, 5.7D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.210998 4 C s 184 -3.369578 7 C s
68 -3.255773 3 C s 127 3.236585 5 C px
341 -3.173517 14 H s 331 2.808142 13 H s
112 2.770822 4 C dxy 155 2.690362 6 C s
114 2.639819 4 C dyy 40 2.615247 2 C px
Vector 303 Occ=0.000000D+00 E= 4.758810D+00
MO Center= 3.3D-01, -6.9D-01, -5.2D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -4.043916 8 N s 126 3.955290 5 C s
184 3.801384 7 C s 157 -3.035393 6 C py
97 -2.651751 4 C s 39 -2.400919 2 C s
68 1.990407 3 C s 186 1.964952 7 C py
127 -1.938700 5 C px 199 1.703553 7 C dxy
Vector 304 Occ=0.000000D+00 E= 4.784670D+00
MO Center= 9.0D-01, -1.7D+00, -1.4D-01, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.101041 7 C s 156 3.093840 6 C px
126 -2.438617 5 C s 128 1.924561 5 C py
39 -1.799836 2 C s 185 1.803667 7 C px
225 1.616641 8 N dyz 231 -1.527419 8 N dyz
40 -1.320301 2 C px 157 1.260732 6 C py
Vector 305 Occ=0.000000D+00 E= 4.818781D+00
MO Center= -9.2D-04, 1.3D-01, 1.7D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 3.123319 7 C dxy 43 2.918500 2 C s
170 2.760267 6 C dxy 102 2.536657 4 C px
72 2.227120 3 C s 351 -1.948479 15 H s
68 1.881221 3 C s 101 -1.808017 4 C s
112 -1.739649 4 C dxy 143 -1.729426 5 C dyy
Vector 306 Occ=0.000000D+00 E= 4.882599D+00
MO Center= 1.7D-01, -1.7D-01, -2.3D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.259925 3 C s 126 1.140935 5 C s
130 -0.946785 5 C s 155 -0.925325 6 C s
299 0.928730 11 O pz 9 0.879781 1 O pz
102 0.869905 4 C px 133 -0.857472 5 C pz
68 0.773767 3 C s 295 -0.744477 11 O pz
Vector 307 Occ=0.000000D+00 E= 4.912749D+00
MO Center= -1.6D+00, 2.1D-01, 2.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.302417 1 O pz 72 -1.293572 3 C s
275 1.289048 10 O s 246 -1.142873 9 O s
218 1.090980 8 N px 5 -1.033557 1 O pz
46 -0.995994 2 C pz 13 -0.945462 1 O pz
132 0.901257 5 C py 102 -0.882533 4 C px
Vector 308 Occ=0.000000D+00 E= 4.922555D+00
MO Center= 4.6D-01, -2.3D+00, 3.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.934199 3 C s 217 2.782726 8 N s
130 -2.436699 5 C s 132 -2.176301 5 C py
161 1.995292 6 C py 102 1.944504 4 C px
73 1.655574 3 C px 159 -1.436437 6 C s
43 1.325730 2 C s 213 -1.300952 8 N s
Vector 309 Occ=0.000000D+00 E= 4.927320D+00
MO Center= 1.8D+00, -1.3D+00, -5.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.633216 3 C s 246 -2.453168 9 O s
217 2.335664 8 N s 130 -2.275635 5 C s
160 -2.243457 6 C px 218 2.074019 8 N px
159 -1.533178 6 C s 189 1.526371 7 C px
184 1.435159 7 C s 156 1.264106 6 C px
Vector 310 Occ=0.000000D+00 E= 4.949260D+00
MO Center= 1.4D+00, -1.2D+00, -3.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.086916 3 C s 101 3.144605 4 C s
130 -2.462440 5 C s 275 -2.152731 10 O s
43 -2.086693 2 C s 132 -1.939328 5 C py
159 -1.890542 6 C s 45 -1.830380 2 C py
97 1.757520 4 C s 188 -1.615709 7 C s
Vector 311 Occ=0.000000D+00 E= 4.983419D+00
MO Center= -9.4D-01, -1.3D-01, 1.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.161692 2 C s 54 1.790068 2 C dxy
101 -1.754469 4 C s 64 -1.577119 3 C s
73 1.450427 3 C px 102 1.442447 4 C px
190 -1.419516 7 C py 182 1.398730 7 C py
85 -1.342917 3 C dyy 37 1.311100 2 C py
Vector 312 Occ=0.000000D+00 E= 5.012002D+00
MO Center= 6.9D-01, -7.1D-01, -9.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -3.317801 8 N s 170 3.253336 6 C dxy
83 -2.247139 3 C dxy 199 2.097410 7 C dxy
213 1.967436 8 N s 43 1.811042 2 C s
246 1.786352 9 O s 157 1.777458 6 C py
112 -1.634012 4 C dxy 275 1.638375 10 O s
Vector 313 Occ=0.000000D+00 E= 5.021966D+00
MO Center= -1.1D-01, 8.6D-01, 3.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.488340 3 C s 83 2.479153 3 C dxy
112 2.417624 4 C dxy 184 -2.021862 7 C s
130 -2.010833 5 C s 102 1.931108 4 C px
341 -1.744084 14 H s 331 1.726234 13 H s
73 1.713265 3 C px 132 -1.688961 5 C py
Vector 314 Occ=0.000000D+00 E= 5.146097D+00
MO Center= -7.3D-02, 6.1D-01, 7.6D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 3.187232 6 C dxy 141 -3.163454 5 C dxy
124 3.011349 5 C py 213 -2.747577 8 N s
184 2.488629 7 C s 199 2.482556 7 C dxy
155 -2.379049 6 C s 126 2.365617 5 C s
37 -2.278169 2 C py 54 -2.261514 2 C dxy
Vector 315 Occ=0.000000D+00 E= 5.178084D+00
MO Center= 3.3D-01, -9.3D-01, -5.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.480762 8 N s 126 -4.861122 5 C s
184 -4.182370 7 C s 155 3.738067 6 C s
169 -3.521838 6 C dxx 217 -3.426595 8 N s
151 -3.354565 6 C s 157 3.251270 6 C py
97 3.035388 4 C s 170 -2.916081 6 C dxy
Vector 316 Occ=0.000000D+00 E= 5.351866D+00
MO Center= 1.1D+00, -1.8D+00, -2.2D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 -3.635502 6 C py 126 3.441980 5 C s
228 3.227018 8 N dxy 213 -3.064048 8 N s
155 -2.956425 6 C s 184 2.822764 7 C s
215 -2.760834 8 N py 156 1.973089 6 C px
127 -1.764985 5 C px 151 1.698324 6 C s
Vector 317 Occ=0.000000D+00 E= 5.395642D+00
MO Center= 8.1D-01, -1.7D+00, -9.1D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 2.839779 6 C dxy 184 -2.493957 7 C s
169 -2.265600 6 C dxx 101 -2.150761 4 C s
43 1.890566 2 C s 230 1.870851 8 N dyy
180 1.832906 7 C s 227 -1.745077 8 N dxx
127 1.733634 5 C px 228 1.711332 8 N dxy
Vector 318 Occ=0.000000D+00 E= 5.589178D+00
MO Center= -2.0D+00, 8.5D-01, 2.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.564856 7 C s 40 -2.164026 2 C px
53 -1.953847 2 C dxx 199 1.620332 7 C dxy
83 -1.576375 3 C dxy 8 1.512256 1 O py
39 -1.300974 2 C s 331 -1.267383 13 H s
68 1.198632 3 C s 186 1.119905 7 C py
Vector 319 Occ=0.000000D+00 E= 5.662673D+00
MO Center= 1.2D+00, 8.3D-01, -1.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.836318 6 C s 184 -5.852607 7 C s
126 -4.345276 5 C s 157 3.884157 6 C py
127 3.729444 5 C px 97 3.521502 4 C s
39 3.186029 2 C s 186 -3.121167 7 C py
68 -2.935467 3 C s 170 -2.630818 6 C dxy
Vector 320 Occ=0.000000D+00 E= 6.014619D+00
MO Center= -9.1D-01, 7.5D-01, 1.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.248778 3 C s 101 3.608475 4 C s
130 -2.852949 5 C s 43 -2.625691 2 C s
155 -2.254321 6 C s 132 -2.072884 5 C py
45 -1.921761 2 C py 127 -1.919398 5 C px
97 -1.842291 4 C s 213 -1.780000 8 N s
Vector 321 Occ=0.000000D+00 E= 6.081288D+00
MO Center= -2.3D-02, 6.0D-01, 5.6D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.225018 3 C s 97 -3.169483 4 C s
112 -3.090298 4 C dxy 83 -3.008506 3 C dxy
199 2.639937 7 C dxy 184 2.542565 7 C s
56 2.456837 2 C dyy 143 -2.370384 5 C dyy
170 2.362807 6 C dxy 155 -2.085576 6 C s
Vector 322 Occ=0.000000D+00 E= 6.106655D+00
MO Center= 1.1D+00, -1.7D+00, -1.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.741913 4 C s 170 -2.673767 6 C dxy
184 -2.538323 7 C s 143 2.424380 5 C dyy
126 -2.329878 5 C s 155 2.297453 6 C s
68 -2.063051 3 C s 39 1.996562 2 C s
213 -1.976608 8 N s 169 -1.904463 6 C dxx
Vector 323 Occ=0.000000D+00 E= 6.269592D+00
MO Center= 1.2D+00, -2.1D+00, -2.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 1.838484 8 N px 212 -1.409219 8 N pz
239 1.344256 9 O px 246 -1.325951 9 O s
275 1.296829 10 O s 258 1.270534 9 O dxz
228 -1.027284 8 N dxy 269 1.021583 10 O py
256 -0.974380 9 O dxx 214 0.952927 8 N px
Vector 324 Occ=0.000000D+00 E= 6.625151D+00
MO Center= 9.8D-01, -2.3D+00, -5.7D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 -1.252766 6 C py 184 1.232523 7 C s
213 -1.195046 8 N s 126 1.177177 5 C s
39 -1.065389 2 C s 217 -0.873010 8 N s
254 -0.859374 9 O dyz 281 -0.807693 10 O dxz
186 0.732388 7 C py 72 0.712445 3 C s
Vector 325 Occ=0.000000D+00 E= 6.661726D+00
MO Center= 1.3D+00, -2.1D+00, -3.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.561045 3 C s 130 -1.285464 5 C s
254 -1.242117 9 O dyz 156 1.143422 6 C px
126 -0.995477 5 C s 184 0.992746 7 C s
132 -0.891908 5 C py 102 0.877088 4 C px
251 -0.835577 9 O dxy 73 0.788407 3 C px
Vector 326 Occ=0.000000D+00 E= 6.705633D+00
MO Center= 1.2D+00, -2.1D+00, -2.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.646720 8 N s 213 1.112279 8 N s
72 -1.059241 3 C s 157 1.057017 6 C py
156 -0.945756 6 C px 155 -0.910890 6 C s
161 0.756512 6 C py 253 -0.723756 9 O dyy
215 0.698965 8 N py 281 0.693492 10 O dxz
Vector 327 Occ=0.000000D+00 E= 6.720036D+00
MO Center= 1.1D+00, -2.2D+00, -1.3D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.414750 7 C s 39 -1.714500 2 C s
72 -1.239952 3 C s 214 -1.151330 8 N px
242 1.018140 9 O s 156 1.002727 6 C px
280 0.988487 10 O dxy 126 -0.945416 5 C s
186 0.949298 7 C py 271 -0.911448 10 O s
Vector 328 Occ=0.000000D+00 E= 6.735139D+00
MO Center= -1.2D+00, 6.7D-01, 1.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.566399 1 O dyz 312 1.146578 11 O dyz
28 -0.949018 1 O dyz 318 -0.695583 11 O dyz
72 0.427758 3 C s 217 0.380175 8 N s
57 0.346961 2 C dyz 102 0.338835 4 C px
130 -0.329429 5 C s 132 -0.305546 5 C py
Vector 329 Occ=0.000000D+00 E= 6.755624D+00
MO Center= 3.7D-01, 7.1D-01, -3.6D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
312 1.560755 11 O dyz 22 -1.172785 1 O dyz
318 -0.971438 11 O dyz 72 0.751037 3 C s
28 0.727616 1 O dyz 130 -0.553806 5 C s
144 0.495709 5 C dyz 132 -0.463567 5 C py
102 0.444652 4 C px 57 -0.396875 2 C dyz
Vector 330 Occ=0.000000D+00 E= 6.800089D+00
MO Center= -1.9D+00, 7.1D-01, 2.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.689529 1 O dxz 26 -1.117137 1 O dxz
310 -0.925072 11 O dxz 55 -0.618992 2 C dxz
316 0.610760 11 O dxz 142 0.340859 5 C dxz
184 0.289789 7 C s 13 -0.266982 1 O pz
155 -0.228246 6 C s 18 0.226536 1 O dxx
Vector 331 Occ=0.000000D+00 E= 6.817113D+00
MO Center= 1.2D+00, -2.0D+00, -1.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -0.936081 10 O dyz 39 0.927811 2 C s
170 -0.901191 6 C dxy 184 -0.775065 7 C s
280 -0.767343 10 O dxy 213 0.736638 8 N s
289 0.698757 10 O dyz 199 -0.623844 7 C dxy
250 -0.591504 9 O dxx 97 0.578611 4 C s
Vector 332 Occ=0.000000D+00 E= 6.821685D+00
MO Center= 1.0D+00, 4.5D-01, -1.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 1.601526 11 O dxz 316 -1.092218 11 O dxz
20 0.917896 1 O dxz 142 -0.748657 5 C dxz
26 -0.627898 1 O dxz 170 0.426693 6 C dxy
55 -0.415653 2 C dxz 173 -0.353940 6 C dyz
72 0.340872 3 C s 199 0.311365 7 C dxy
Vector 333 Occ=0.000000D+00 E= 6.861694D+00
MO Center= 1.1D+00, -2.3D+00, -1.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -2.294213 6 C px 126 2.255020 5 C s
184 -1.980650 7 C s 128 -1.522063 5 C py
157 -1.490524 6 C py 185 -1.153486 7 C px
72 1.064560 3 C s 101 1.037338 4 C s
214 0.900790 8 N px 43 -0.690173 2 C s
Vector 334 Occ=0.000000D+00 E= 6.907694D+00
MO Center= 1.2D+00, -2.2D+00, -1.9D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.662877 7 C s 156 1.209481 6 C px
251 -1.012585 9 O dxy 281 -0.860224 10 O dxz
39 -0.733355 2 C s 128 0.715631 5 C py
254 0.711361 9 O dyz 185 0.696835 7 C px
257 0.699224 9 O dxy 126 -0.599089 5 C s
Vector 335 Occ=0.000000D+00 E= 7.052109D+00
MO Center= 1.2D+00, -2.2D+00, -1.9D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.572860 8 N s 157 2.009282 6 C py
215 1.826375 8 N py 126 -1.150789 5 C s
184 -1.139523 7 C s 251 -1.137435 9 O dxy
257 1.066683 9 O dxy 186 -1.021068 7 C py
39 0.984990 2 C s 156 -0.942077 6 C px
Vector 336 Occ=0.000000D+00 E= 7.104856D+00
MO Center= -1.6D+00, 7.0D-01, 2.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.119153 1 O s 101 -2.694975 4 C s
72 -2.549548 3 C s 300 2.074962 11 O s
54 1.916399 2 C dxy 43 1.837240 2 C s
12 1.685811 1 O py 184 -1.670677 7 C s
130 1.493575 5 C s 321 -1.378495 12 H s
Vector 337 Occ=0.000000D+00 E= 7.160453D+00
MO Center= 7.7D-01, 6.8D-01, -9.7D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.386034 11 O s 155 -3.521236 6 C s
72 -3.096303 3 C s 184 2.767092 7 C s
10 -2.387678 1 O s 141 -2.192705 5 C dxy
130 2.037516 5 C s 132 2.037214 5 C py
302 2.002767 11 O py 98 1.818701 4 C px
Vector 338 Occ=0.000000D+00 E= 7.239413D+00
MO Center= -1.2D+00, 4.1D-01, 1.7D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.679771 1 O s 300 3.479935 11 O s
72 -3.421108 3 C s 130 2.397786 5 C s
40 2.338300 2 C px 101 -2.332676 4 C s
213 -2.165124 8 N s 35 -1.916177 2 C s
127 -1.910572 5 C px 132 1.788538 5 C py
Vector 339 Occ=0.000000D+00 E= 7.247478D+00
MO Center= 1.1D+00, -2.1D+00, -1.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -3.998233 10 O s 242 3.794497 9 O s
214 -2.738563 8 N px 216 1.926109 8 N pz
126 -1.806333 5 C s 300 -1.545687 11 O s
273 -1.500375 10 O py 215 -1.330056 8 N py
243 -1.275433 9 O px 97 1.109932 4 C s
Vector 340 Occ=0.000000D+00 E= 7.254105D+00
MO Center= 2.6D-01, 4.5D-01, -5.0D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 -4.497461 11 O s 10 4.224785 1 O s
68 -3.866518 3 C s 97 3.827089 4 C s
155 3.707090 6 C s 184 -3.595849 7 C s
39 2.389165 2 C s 35 -2.214807 2 C s
122 2.076482 5 C s 126 -2.071345 5 C s
Vector 341 Occ=0.000000D+00 E= 7.277820D+00
MO Center= 1.3D+00, -1.5D+00, -1.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.384365 11 O s 127 -3.764527 5 C px
97 -3.478150 4 C s 126 3.356061 5 C s
184 3.278390 7 C s 157 -3.135867 6 C py
217 -3.026042 8 N s 271 -2.904646 10 O s
242 -2.668678 9 O s 215 -2.433108 8 N py
Vector 342 Occ=0.000000D+00 E= 7.357938D+00
MO Center= -1.8D+00, 7.0D-01, 2.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.176543 1 O px 40 1.939596 2 C px
68 -1.899869 3 C s 127 -1.813170 5 C px
53 -1.691577 2 C dxx 10 1.564486 1 O s
43 -1.516784 2 C s 101 1.472679 4 C s
14 1.416907 1 O s 126 1.408188 5 C s
Vector 343 Occ=0.000000D+00 E= 7.375764D+00
MO Center= 1.0D+00, 5.8D-01, -1.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.272548 4 C s 68 -2.553206 3 C s
72 -2.540564 3 C s 127 2.278532 5 C px
130 2.140582 5 C s 43 -2.110564 2 C s
301 2.093529 11 O px 102 -2.081666 4 C px
184 -2.017116 7 C s 73 -1.782620 3 C px
Vector 344 Occ=0.000000D+00 E= 8.475278D+00
MO Center= -4.9D-01, 1.1D+00, 7.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.836022 3 C s 39 3.377058 2 C s
93 3.298169 4 C s 180 2.935670 7 C s
122 2.650076 5 C s 35 2.446780 2 C s
217 -2.457102 8 N s 97 2.394767 4 C s
126 2.386607 5 C s 155 2.365825 6 C s
Vector 345 Occ=0.000000D+00 E= 8.582490D+00
MO Center= -4.4D-01, 7.8D-01, 7.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.180515 2 C s 126 -4.049378 5 C s
93 -3.557718 4 C s 180 3.551828 7 C s
35 3.321184 2 C s 122 -3.184436 5 C s
52 -1.747320 2 C dzz 47 -1.736166 2 C dxx
140 1.735575 5 C dxx 50 -1.715189 2 C dyy
Vector 346 Occ=0.000000D+00 E= 8.588399D+00
MO Center= -2.9D-01, 5.6D-01, 4.6D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.098145 6 C s 155 3.869432 6 C s
64 -3.596946 3 C s 217 -2.915916 8 N s
180 2.778440 7 C s 68 -2.658861 3 C s
122 2.237883 5 C s 168 -2.005995 6 C dzz
163 -1.982281 6 C dxx 166 -1.984120 6 C dyy
Vector 347 Occ=0.000000D+00 E= 8.788311D+00
MO Center= -4.2D-01, 7.4D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.394045 5 C s 39 5.617742 2 C s
155 -4.525252 6 C s 68 -3.605111 3 C s
35 3.181312 2 C s 122 2.907071 5 C s
151 -2.268739 6 C s 97 -2.205302 4 C s
53 -2.180672 2 C dxx 64 -2.124339 3 C s
Vector 348 Occ=0.000000D+00 E= 8.806177D+00
MO Center= -4.1D-01, 8.6D-01, 7.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.686773 4 C s 184 5.360812 7 C s
68 -4.548837 3 C s 155 -4.076550 6 C s
180 3.135094 7 C s 93 3.089760 4 C s
43 2.637445 2 C s 64 -2.507353 3 C s
101 -2.354549 4 C s 151 -2.339579 6 C s
Vector 349 Occ=0.000000D+00 E= 8.929323D+00
MO Center= -4.6D-01, 6.9D-01, 7.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.718959 7 C s 39 7.543047 2 C s
155 7.526976 6 C s 126 -7.296410 5 C s
97 7.205994 4 C s 68 -7.054070 3 C s
180 -2.213068 7 C s 151 1.965892 6 C s
93 1.884132 4 C s 64 -1.850044 3 C s
Vector 350 Occ=0.000000D+00 E= 1.258595D+01
MO Center= 9.2D-01, -1.7D+00, -1.5D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.938676 8 N s 209 6.852245 8 N s
226 -3.236493 8 N dzz 221 -3.217610 8 N dxx
224 -3.229026 8 N dyy 227 -2.649053 8 N dxx
230 -2.622066 8 N dyy 232 -2.606200 8 N dzz
205 -1.849413 8 N s 217 -1.240351 8 N s
Vector 351 Occ=0.000000D+00 E= 1.759809D+01
MO Center= -2.0D+00, 9.8D-02, 2.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.527165 1 O s 10 5.799063 1 O s
18 -2.846732 1 O dxx 21 -2.833281 1 O dyy
23 -2.845254 1 O dzz 14 -2.583476 1 O s
267 -2.579447 10 O s 24 -2.401104 1 O dxx
29 -2.398258 1 O dzz 27 -2.376471 1 O dyy
Vector 352 Occ=0.000000D+00 E= 1.763232D+01
MO Center= 1.9D-01, -1.2D+00, -8.0D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.692176 8 N s 238 4.585149 9 O s
242 4.347712 9 O s 267 4.151611 10 O s
6 3.876916 1 O s 271 3.862860 10 O s
10 3.549009 1 O s 246 -3.516006 9 O s
72 3.478744 3 C s 275 -3.052705 10 O s
Vector 353 Occ=0.000000D+00 E= 1.765868D+01
MO Center= 2.1D+00, 3.3D-01, -2.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 6.979212 11 O s 300 6.798690 11 O s
217 4.051053 8 N s 126 3.672905 5 C s
155 -3.203827 6 C s 308 -3.088696 11 O dxx
313 -3.082782 11 O dzz 311 -3.062973 11 O dyy
97 -2.801301 4 C s 314 -2.640138 11 O dxx
Vector 354 Occ=0.000000D+00 E= 1.782923D+01
MO Center= 1.2D+00, -2.2D+00, -2.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.635520 9 O s 275 -6.602244 10 O s
242 -5.796291 9 O s 271 5.774588 10 O s
238 -5.251262 9 O s 267 5.212870 10 O s
218 -3.643166 8 N px 220 2.725656 8 N pz
250 2.357468 9 O dxx 253 2.350197 9 O dyy
Vector 355 Occ=0.000000D+00 E= 3.454917D+01
MO Center= -4.4D-01, 1.1D+00, 7.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.554834 4 C s 39 4.111130 2 C s
64 3.455085 3 C s 155 3.436140 6 C s
93 3.305254 4 C s 180 2.907009 7 C s
101 -2.818814 4 C s 43 2.675941 2 C s
217 -2.607944 8 N s 89 -2.518751 4 C s
Vector 356 Occ=0.000000D+00 E= 3.548527D+01
MO Center= -8.7D-01, 1.2D+00, 1.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.811825 3 C s 184 -5.594555 7 C s
97 -4.846326 4 C s 64 4.030610 3 C s
155 3.552999 6 C s 60 -3.352432 3 C s
43 -2.947335 2 C s 85 -2.807694 3 C dyy
180 -2.817726 7 C s 176 2.502925 7 C s
Vector 357 Occ=0.000000D+00 E= 3.564015D+01
MO Center= -7.2D-01, 1.2D+00, 1.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.994639 2 C s 97 -4.260842 4 C s
126 4.084430 5 C s 35 3.615604 2 C s
93 -3.295870 4 C s 31 -3.153613 2 C s
68 -2.995572 3 C s 53 -2.635726 2 C dxx
89 2.542292 4 C s 184 -2.313061 7 C s
Vector 358 Occ=0.000000D+00 E= 3.571419D+01
MO Center= 1.2D-01, 4.2D-01, -9.4D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.583963 5 C s 155 -5.371203 6 C s
180 -4.129097 7 C s 122 3.562698 5 C s
118 -3.086635 5 C s 93 2.784331 4 C s
176 2.605810 7 C s 143 -2.499136 5 C dyy
140 -2.442232 5 C dxx 145 -2.109223 5 C dzz
Vector 359 Occ=0.000000D+00 E= 3.588280D+01
MO Center= -2.5D-01, 2.1D-01, 3.5D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.265908 6 C s 39 -4.536612 2 C s
151 4.540157 6 C s 35 -3.339406 2 C s
147 -3.339930 6 C s 122 2.985899 5 C s
217 -2.877733 8 N s 172 -2.633877 6 C dyy
31 2.452098 2 C s 169 -2.176776 6 C dxx
Vector 360 Occ=0.000000D+00 E= 3.629792D+01
MO Center= -3.2D-01, 5.3D-01, 5.2D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.724201 6 C s 126 4.468205 5 C s
184 4.478668 7 C s 39 -3.719918 2 C s
97 -3.378627 4 C s 180 3.306049 7 C s
151 -3.181825 6 C s 122 2.911741 5 C s
68 2.846773 3 C s 93 -2.787039 4 C s
Vector 361 Occ=0.000000D+00 E= 5.060990D+01
MO Center= 9.2D-01, -1.7D+00, -1.5D-01, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.895354 8 N s 209 5.546037 8 N s
205 -4.501827 8 N s 230 -2.745481 8 N dyy
227 -2.715559 8 N dxx 232 -2.676783 8 N dzz
204 2.647914 8 N s 226 -2.655653 8 N dzz
221 -2.627870 8 N dxx 224 -2.631759 8 N dyy
Vector 362 Occ=0.000000D+00 E= 6.697594D+01
MO Center= 2.5D-01, -1.7D+00, -3.6D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.619894 8 N s 271 4.531902 10 O s
242 4.297051 9 O s 275 -3.729714 10 O s
246 -3.641381 9 O s 267 3.392322 10 O s
238 3.159558 9 O s 10 -3.088110 1 O s
72 2.962640 3 C s 263 -2.827814 10 O s
Vector 363 Occ=0.000000D+00 E= 6.712973D+01
MO Center= -1.9D+00, 9.6D-02, 2.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.920073 1 O s 217 4.690481 8 N s
6 4.505365 1 O s 2 -3.733232 1 O s
72 2.944825 3 C s 14 -2.852095 1 O s
242 2.712384 9 O s 246 -2.688125 9 O s
43 2.597687 2 C s 39 2.580615 2 C s
Vector 364 Occ=0.000000D+00 E= 6.736124D+01
MO Center= 2.0D+00, 7.5D-01, -2.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.455497 11 O s 296 5.024413 11 O s
126 4.538207 5 C s 292 -4.250145 11 O s
155 -3.988194 6 C s 97 -3.785321 4 C s
127 -3.188943 5 C px 68 3.120009 3 C s
184 2.938662 7 C s 304 -2.858297 11 O s
Vector 365 Occ=0.000000D+00 E= 6.773233D+01
MO Center= 1.1D+00, -2.2D+00, -1.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -7.547267 10 O s 246 7.432756 9 O s
271 6.062302 10 O s 242 -5.992161 9 O s
218 -4.160875 8 N px 267 3.655594 10 O s
238 -3.612140 9 O s 263 -3.138798 10 O s
220 3.116716 8 N pz 234 3.102058 9 O s
center of mass
--------------
x = 0.04163875 y = -0.10289768 z = -0.00605010
moments of inertia (a.u.)
------------------
1380.067415087909 453.334077357143 262.088819514583
453.334077357143 1615.860108727218 -54.180886377575
262.088819514583 -54.180886377575 2852.807799343062
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 -0.711264 -0.421635 -0.421635 0.132005
1 0 1 0 2.649891 1.656340 1.656340 -0.662790
1 0 0 1 0.160801 0.005131 0.005131 0.150540
2 2 0 0 -44.103299 -430.884137 -430.884137 817.664974
2 1 1 0 2.282404 115.895705 115.895705 -229.509005
2 1 0 1 0.865776 68.899232 68.899232 -136.932687
2 0 2 0 -43.942279 -371.327773 -371.327773 698.713267
2 0 1 1 0.461155 -13.800190 -13.800190 28.061535
2 0 0 2 -48.492219 -42.530828 -42.530828 36.569437
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 369
number of shells: 151
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 18.0 434
C 0.70 49 15.0 434
N 0.65 49 16.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 764
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.992663 1.367842 0.833121 -0.000136 -0.000132 0.000003
2 C -3.423690 1.482051 0.490057 0.000124 0.000065 -0.000039
3 C -2.083125 3.760056 0.319224 0.000012 -0.000080 0.000018
4 C 0.522895 3.738838 -0.033869 -0.000012 -0.000131 -0.000023
5 C 1.880393 1.473727 -0.256640 -0.000118 0.000164 0.000050
6 C 0.495163 -0.797817 -0.077936 -0.000383 0.000135 -0.000030
7 C -2.112279 -0.791983 0.315941 0.000468 -0.000157 -0.000147
8 N 1.731115 -3.287429 -0.279770 0.000282 0.000008 -0.000085
9 O 3.702808 -3.426255 -1.517084 -0.000154 0.000062 0.000065
10 O 0.676891 -5.088602 0.782706 -0.000061 -0.000090 0.000079
11 O 4.436328 1.446984 -0.558992 0.000132 -0.000049 0.000020
12 H -6.659250 3.074523 0.922738 -0.000013 0.000127 -0.000003
13 H -3.074174 5.564112 0.468039 0.000021 -0.000006 0.000024
14 H 1.548276 5.527045 -0.139472 -0.000003 -0.000043 0.000047
15 H -3.097578 -2.587946 0.487278 -0.000085 0.000112 0.000080
16 H 5.033867 3.182493 -0.488339 -0.000075 0.000014 -0.000059
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 63.53 |
----------------------------------------
| WALL | 0.04 | 63.85 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 10 -586.75599962 -1.9D-06 0.00029 0.00006 0.00406 0.01597 3986.0
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.37284 0.00015
2 Stretch 1 12 0.97074 0.00013
3 Stretch 2 3 1.40163 -0.00012
4 Stretch 2 7 1.39218 0.00002
5 Stretch 3 4 1.39169 -0.00011
6 Stretch 3 13 1.09207 -0.00001
7 Stretch 4 5 1.40239 -0.00019
8 Stretch 4 14 1.09224 -0.00004
9 Stretch 5 6 1.41110 -0.00002
10 Stretch 5 11 1.36205 0.00006
11 Stretch 6 7 1.39546 -0.00029
12 Stretch 6 8 1.47473 0.00004
13 Stretch 7 15 1.08780 -0.00005
14 Stretch 8 9 1.23399 -0.00017
15 Stretch 8 10 1.23928 0.00013
16 Stretch 11 16 0.97202 -0.00002
17 Bend 1 2 3 123.20067 -0.00001
18 Bend 1 2 7 117.66554 0.00004
19 Bend 2 1 12 108.98568 -0.00004
20 Bend 2 3 4 120.21482 -0.00001
21 Bend 2 3 13 120.27360 0.00002
22 Bend 2 7 6 120.31011 -0.00001
23 Bend 2 7 15 120.71314 -0.00007
24 Bend 3 2 7 119.13338 -0.00003
25 Bend 3 4 5 121.71988 0.00001
26 Bend 3 4 14 119.48198 0.00000
27 Bend 4 3 13 119.51129 -0.00000
28 Bend 4 5 6 117.15281 0.00001
29 Bend 4 5 11 121.83133 -0.00001
30 Bend 5 4 14 118.79810 -0.00001
31 Bend 5 6 7 121.45121 0.00003
32 Bend 5 6 8 121.71943 -0.00006
33 Bend 5 11 16 107.98091 -0.00006
34 Bend 6 5 11 120.98894 -0.00000
35 Bend 6 7 15 118.97666 0.00008
36 Bend 6 8 9 117.81384 -0.00004
37 Bend 6 8 10 117.03790 0.00001
38 Bend 7 6 8 116.82801 0.00003
39 Bend 9 8 10 125.13876 0.00003
40 Torsion 1 2 3 4 -179.88566 0.00000
41 Torsion 1 2 3 13 0.30743 0.00001
42 Torsion 1 2 7 6 178.85918 -0.00000
43 Torsion 1 2 7 15 -1.25337 -0.00002
44 Torsion 2 3 4 5 0.71041 -0.00000
45 Torsion 2 3 4 14 -179.21477 0.00001
46 Torsion 2 7 6 5 1.35901 -0.00000
47 Torsion 2 7 6 8 -179.05702 -0.00001
48 Torsion 3 2 1 12 0.19015 0.00001
49 Torsion 3 2 7 6 -1.36539 -0.00001
50 Torsion 3 2 7 15 178.52207 -0.00003
51 Torsion 3 4 5 6 -0.72630 -0.00001
52 Torsion 3 4 5 11 -178.85619 -0.00001
53 Torsion 4 3 2 7 0.35203 0.00001
54 Torsion 4 5 6 7 -0.30435 0.00001
55 Torsion 4 5 6 8 -179.86791 0.00002
56 Torsion 4 5 11 16 3.03616 -0.00003
57 Torsion 5 4 3 13 -179.48121 -0.00001
58 Torsion 5 6 7 15 -178.53038 0.00001
59 Torsion 5 6 8 9 -27.16047 -0.00002
60 Torsion 5 6 8 10 153.90272 -0.00001
61 Torsion 6 5 4 14 179.19937 -0.00002
62 Torsion 6 5 11 16 -175.02275 -0.00003
63 Torsion 7 2 1 12 179.95572 -0.00000
64 Torsion 7 2 3 13 -179.45487 0.00002
65 Torsion 7 6 5 11 177.84227 0.00001
66 Torsion 7 6 8 9 153.25675 -0.00001
67 Torsion 7 6 8 10 -25.68005 -0.00000
68 Torsion 8 6 5 11 -1.72130 0.00002
69 Torsion 8 6 7 15 1.05359 0.00000
70 Torsion 11 5 4 14 1.06948 -0.00002
71 Torsion 13 3 4 14 0.59361 0.00000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 369
number of shells: 151
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 18.0 434
C 0.70 49 15.0 434
N 0.65 49 16.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 764
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.72899E-07
Largest S eigenvalue : 8.22636E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
6.73D-07 1.75D-06 6.03D-06 8.23D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Time after variat. SCF: 3989.7
Time prior to 1st pass: 3989.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250574
Stack Space remaining (MW): 62.26 62256852
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -586.7558897499 -1.18D+03 1.47D-04 7.75D-04 4018.5
d= 0,ls=0.0,diis 2 -586.7559992683 -1.10D-04 3.26D-05 1.89D-05 4047.0
d= 0,ls=0.0,diis 3 -586.7559939741 5.29D-06 2.24D-05 7.14D-05 4075.6
d= 0,ls=0.0,diis 4 -586.7559968554 -2.88D-06 1.18D-05 4.10D-05 4104.2
d= 0,ls=0.0,diis 5 -586.7560008624 -4.01D-06 1.33D-06 8.76D-07 4132.8
d= 0,ls=0.0,diis 6 -586.7560009464 -8.40D-08 3.11D-07 1.66D-08 4161.6
Total DFT energy = -586.756000946410
One electron energy = -1984.785834642604
Coulomb energy = 876.185917525340
Exchange-Corr. energy = -74.951525944502
Nuclear repulsion energy = 596.795442115356
Numeric. integr. density = 79.999992872574
Total iterative time = 171.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.881140D+01
MO Center= 2.3D+00, 7.7D-01, -3.0D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.553295 11 O s 292 0.461799 11 O s
300 0.047611 11 O s 126 0.029651 5 C s
155 -0.026658 6 C s
Vector 2 Occ=2.000000D+00 E=-1.880714D+01
MO Center= -3.2D+00, 7.2D-01, 4.4D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.553288 1 O s 2 0.461856 1 O s
10 0.043436 1 O s
Vector 3 Occ=2.000000D+00 E=-1.878129D+01
MO Center= 2.0D+00, -1.8D+00, -7.9D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.553241 9 O s 234 0.461876 9 O s
246 -0.056253 9 O s 242 0.048603 9 O s
217 0.038760 8 N s
Vector 4 Occ=2.000000D+00 E=-1.878051D+01
MO Center= 3.5D-01, -2.7D+00, 4.1D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.553245 10 O s 263 0.461874 10 O s
275 -0.055546 10 O s 271 0.048391 10 O s
217 0.038214 8 N s 72 0.032242 3 C s
Vector 5 Occ=2.000000D+00 E=-1.420903D+01
MO Center= 9.2D-01, -1.7D+00, -1.5D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.559856 8 N s 205 0.455966 8 N s
213 0.054383 8 N s 209 0.027174 8 N s
Vector 6 Occ=2.000000D+00 E=-9.985032D+00
MO Center= 1.0D+00, 7.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565885 5 C s 118 0.450591 5 C s
126 0.056721 5 C s 122 0.041002 5 C s
Vector 7 Occ=2.000000D+00 E=-9.974079D+00
MO Center= -1.8D+00, 7.8D-01, 2.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565873 2 C s 31 0.450625 2 C s
39 0.070985 2 C s 35 0.037214 2 C s
53 -0.025409 2 C dxx
Vector 8 Occ=2.000000D+00 E=-9.959856D+00
MO Center= 2.6D-01, -4.2D-01, -4.1D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565846 6 C s 147 0.450451 6 C s
155 0.061832 6 C s 151 0.037820 6 C s
217 -0.030424 8 N s 172 -0.025759 6 C dyy
Vector 9 Occ=2.000000D+00 E=-9.926532D+00
MO Center= -1.1D+00, 2.0D+00, 1.6D-01, r^2= 6.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.560654 3 C s 60 0.446615 3 C s
88 0.075833 4 C s 89 0.060509 4 C s
68 0.043579 3 C s 64 0.043290 3 C s
155 0.028884 6 C s
Vector 10 Occ=2.000000D+00 E=-9.925040D+00
MO Center= 2.5D-01, 2.0D+00, -1.6D-02, r^2= 6.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.560665 4 C s 89 0.446609 4 C s
59 -0.075926 3 C s 60 -0.060379 3 C s
97 0.047539 4 C s 93 0.040708 4 C s
184 0.030581 7 C s
Vector 11 Occ=2.000000D+00 E=-9.917927D+00
MO Center= -1.1D+00, -4.2D-01, 1.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565769 7 C s 176 0.450543 7 C s
180 0.046383 7 C s 101 -0.038278 4 C s
43 0.035549 2 C s 97 0.035493 4 C s
184 0.030982 7 C s
Vector 12 Occ=2.000000D+00 E=-1.127486D+00
MO Center= 1.0D+00, -2.0D+00, -1.8D-01, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.397821 8 N s 238 0.265840 9 O s
267 0.259367 10 O s 242 0.147601 9 O s
271 0.144752 10 O s 213 0.142425 8 N s
205 -0.139155 8 N s 204 -0.093440 8 N s
234 -0.090627 9 O s 217 0.088386 8 N s
Vector 13 Occ=2.000000D+00 E=-1.004937D+00
MO Center= 2.1D+00, 8.8D-01, -2.5D-01, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.498889 11 O s 300 0.335755 11 O s
292 -0.168461 11 O s 126 0.159455 5 C s
122 0.145146 5 C s 155 -0.117049 6 C s
291 -0.110464 11 O s 127 -0.092546 5 C px
97 -0.087401 4 C s 360 0.085846 16 H s
Vector 14 Occ=2.000000D+00 E=-9.972651D-01
MO Center= -2.9D+00, 8.7D-01, 4.1D-01, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.504690 1 O s 10 0.331552 1 O s
2 -0.169975 1 O s 35 0.144972 2 C s
39 0.117576 2 C s 1 -0.111496 1 O s
320 0.087429 12 H s 184 -0.080072 7 C s
36 -0.072645 2 C px 68 -0.068226 3 C s
Vector 15 Occ=2.000000D+00 E=-9.643867D-01
MO Center= 1.1D+00, -2.0D+00, -1.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.355262 9 O s 267 -0.356025 10 O s
271 -0.236830 10 O s 242 0.234209 9 O s
210 0.156397 8 N px 234 -0.119532 9 O s
263 0.119952 10 O s 212 -0.115652 8 N pz
206 0.109406 8 N px 211 0.082994 8 N py
Vector 16 Occ=2.000000D+00 E=-8.152116D-01
MO Center= -2.2D-01, 4.5D-01, 3.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.263720 6 C s 180 0.206758 7 C s
93 0.179547 4 C s 122 0.177985 5 C s
64 0.176804 3 C s 35 0.158671 2 C s
296 -0.105224 11 O s 147 -0.095107 6 C s
6 -0.090605 1 O s 184 0.080609 7 C s
Vector 17 Occ=2.000000D+00 E=-7.430241D-01
MO Center= -4.0D-02, 3.2D-01, 8.7D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.259754 6 C s 64 0.246207 3 C s
93 0.222714 4 C s 211 -0.132467 8 N py
209 -0.128626 8 N s 267 0.122993 10 O s
35 0.119810 2 C s 238 0.115578 9 O s
217 0.113626 8 N s 271 0.097794 10 O s
Vector 18 Occ=2.000000D+00 E=-7.016017D-01
MO Center= -5.8D-01, 6.6D-01, 9.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.266063 2 C s 180 0.254940 7 C s
122 -0.241072 5 C s 93 -0.205202 4 C s
296 0.114036 11 O s 6 -0.110472 1 O s
184 0.101129 7 C s 176 -0.094338 7 C s
31 -0.091457 2 C s 43 -0.084515 2 C s
Vector 19 Occ=2.000000D+00 E=-6.472268D-01
MO Center= 1.2D-02, 2.1D-01, 2.7D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.262769 3 C s 122 -0.216965 5 C s
209 0.216030 8 N s 180 -0.154915 7 C s
267 -0.145580 10 O s 238 -0.141645 9 O s
153 -0.133156 6 C py 213 0.129007 8 N s
271 -0.128621 10 O s 211 0.127564 8 N py
Vector 20 Occ=2.000000D+00 E=-5.985518D-01
MO Center= 2.9D-01, 8.4D-01, -1.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.221410 4 C s 180 0.181624 7 C s
35 -0.173165 2 C s 122 -0.148614 5 C s
97 0.128865 4 C s 297 0.123884 11 O px
298 0.123010 11 O py 124 0.119574 5 C py
152 -0.106441 6 C px 361 0.100436 16 H s
Vector 21 Occ=2.000000D+00 E=-5.740325D-01
MO Center= -1.2D+00, 4.7D-01, 1.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.177009 8 N s 7 0.175297 1 O px
8 -0.137152 1 O py 151 -0.137196 6 C s
35 0.133091 2 C s 11 0.122991 1 O px
321 -0.122617 12 H s 3 0.120130 1 O px
93 0.118770 4 C s 238 -0.119181 9 O s
Vector 22 Occ=2.000000D+00 E=-5.274544D-01
MO Center= 5.6D-01, 5.4D-01, -7.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.226932 3 C s 130 -0.169306 5 C s
102 0.159371 4 C px 297 -0.159004 11 O px
123 0.150498 5 C px 184 0.137242 7 C s
298 -0.137112 11 O py 132 -0.124231 5 C py
180 0.120688 7 C s 209 -0.117072 8 N s
Vector 23 Occ=2.000000D+00 E=-5.080197D-01
MO Center= 1.3D-01, -5.7D-01, 8.5D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -0.200905 10 O s 267 -0.193356 10 O s
209 0.191361 8 N s 242 -0.165485 9 O s
238 -0.163788 9 O s 151 -0.155323 6 C s
297 -0.143255 11 O px 7 -0.140611 1 O px
101 -0.132749 4 C s 180 0.122088 7 C s
Vector 24 Occ=2.000000D+00 E=-4.871033D-01
MO Center= 3.4D-01, -3.3D-01, -8.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.193652 4 C s 212 0.166658 8 N pz
210 0.164027 8 N px 72 0.160630 3 C s
43 -0.142563 2 C s 241 0.129062 9 O pz
124 -0.120934 5 C py 65 0.116520 3 C px
94 -0.114120 4 C px 37 -0.111066 2 C py
Vector 25 Occ=2.000000D+00 E=-4.749069D-01
MO Center= 4.8D-01, -7.5D-01, -8.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.219925 8 N pz 72 0.180343 3 C s
208 0.143534 8 N pz 211 0.143192 8 N py
239 0.141589 9 O px 270 0.136265 10 O pz
216 0.134237 8 N pz 130 -0.126975 5 C s
242 0.117952 9 O s 238 0.116097 9 O s
Vector 26 Occ=2.000000D+00 E=-4.638914D-01
MO Center= -3.1D-01, -5.5D-01, 1.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 0.194064 10 O s 267 0.174181 10 O s
211 0.142485 8 N py 212 -0.137968 8 N pz
269 -0.123864 10 O py 36 0.116524 2 C px
7 -0.113219 1 O px 331 -0.113430 13 H s
268 -0.108816 10 O px 43 0.103446 2 C s
Vector 27 Occ=2.000000D+00 E=-4.523626D-01
MO Center= 6.0D-01, -9.2D-01, -1.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -0.215589 9 O s 210 0.204319 8 N px
238 -0.178304 9 O s 271 0.171939 10 O s
239 -0.149974 9 O px 269 -0.146145 10 O py
267 0.140397 10 O s 206 0.133289 8 N px
241 0.129175 9 O pz 65 -0.110006 3 C px
Vector 28 Occ=2.000000D+00 E=-4.186533D-01
MO Center= -2.1D-01, 1.1D+00, 5.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.208928 4 C py 341 0.191698 14 H s
91 0.146190 4 C py 340 0.144596 14 H s
182 0.142864 7 C py 351 -0.134774 15 H s
64 -0.115127 3 C s 122 -0.114609 5 C s
35 0.110912 2 C s 151 0.110909 6 C s
Vector 29 Occ=2.000000D+00 E=-4.036740D-01
MO Center= -5.0D-01, 5.1D-01, 5.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.180231 7 C px 152 0.165711 6 C px
177 -0.129109 7 C px 37 -0.123301 2 C py
331 0.119999 13 H s 7 -0.115916 1 O px
148 0.115966 6 C px 66 0.113727 3 C py
65 -0.097062 3 C px 122 0.094184 5 C s
Vector 30 Occ=2.000000D+00 E=-3.994306D-01
MO Center= -1.6D-01, 6.9D-01, 3.1D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.172912 5 C pz 299 0.172610 11 O pz
38 0.154723 2 C pz 9 0.147045 1 O pz
303 0.144797 11 O pz 13 0.124423 1 O pz
295 0.117276 11 O pz 96 0.114489 4 C pz
67 0.110052 3 C pz 121 0.109907 5 C pz
Vector 31 Occ=2.000000D+00 E=-3.872113D-01
MO Center= -7.8D-01, 3.9D-01, 1.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.189524 1 O py 10 -0.170332 1 O s
351 0.154601 15 H s 297 0.144312 11 O px
12 0.140291 1 O py 298 -0.135168 11 O py
6 -0.134454 1 O s 4 0.132276 1 O py
182 -0.129311 7 C py 186 -0.129411 7 C py
Vector 32 Occ=2.000000D+00 E=-3.713354D-01
MO Center= -5.8D-01, 7.7D-01, 8.9D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.238860 1 O pz 299 -0.229101 11 O pz
13 0.205359 1 O pz 303 -0.195222 11 O pz
38 0.171966 2 C pz 5 0.162706 1 O pz
295 -0.155978 11 O pz 125 -0.150357 5 C pz
34 0.110895 2 C pz 121 -0.097437 5 C pz
Vector 33 Occ=2.000000D+00 E=-3.464543D-01
MO Center= 5.5D-01, 9.3D-01, -5.9D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 0.231406 11 O py 101 -0.191873 4 C s
300 -0.177422 11 O s 302 0.176005 11 O py
72 -0.160664 3 C s 294 0.160980 11 O py
297 -0.159106 11 O px 94 -0.152974 4 C px
65 0.145489 3 C px 8 0.144416 1 O py
Vector 34 Occ=2.000000D+00 E=-3.379836D-01
MO Center= -1.4D+00, 8.4D-01, 2.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.185540 1 O py 72 -0.175746 3 C s
37 -0.169633 2 C py 10 -0.159412 1 O s
41 -0.155080 2 C py 66 0.155521 3 C py
12 0.143988 1 O py 182 0.136701 7 C py
4 0.129884 1 O py 130 0.128546 5 C s
Vector 35 Occ=2.000000D+00 E=-2.985357D-01
MO Center= -3.7D-01, 6.7D-01, 5.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.243563 1 O pz 299 0.240850 11 O pz
13 0.216028 1 O pz 303 0.212416 11 O pz
5 0.166145 1 O pz 295 0.164160 11 O pz
154 -0.135654 6 C pz 96 -0.120153 4 C pz
183 -0.119024 7 C pz 67 -0.117062 3 C pz
Vector 36 Occ=2.000000D+00 E=-2.753027D-01
MO Center= 1.1D+00, -2.1D+00, -1.9D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.305765 3 C s 241 0.263861 9 O pz
270 -0.261718 10 O pz 130 -0.246041 5 C s
217 0.237002 8 N s 245 0.230199 9 O pz
274 -0.229665 10 O pz 237 0.180260 9 O pz
266 -0.179191 10 O pz 239 0.174990 9 O px
Vector 37 Occ=2.000000D+00 E=-2.696047D-01
MO Center= -1.9D-01, 1.2D-01, 1.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.189688 3 C pz 154 -0.188626 6 C pz
96 0.185439 4 C pz 268 0.183092 10 O px
272 0.163267 10 O px 183 -0.156997 7 C pz
71 0.147392 3 C pz 158 -0.147289 6 C pz
100 0.144997 4 C pz 264 0.127130 10 O px
Vector 38 Occ=2.000000D+00 E=-2.589826D-01
MO Center= 9.7D-01, -1.8D+00, -1.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.264315 9 O py 269 0.239403 10 O py
244 0.237802 9 O py 273 0.207013 10 O py
217 -0.196411 8 N s 236 0.184878 9 O py
265 0.169406 10 O py 268 -0.125675 10 O px
272 -0.123168 10 O px 153 0.120364 6 C py
Vector 39 Occ=2.000000D+00 E=-2.378843D-01
MO Center= 1.0D+00, -1.8D+00, -2.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.309122 9 O py 244 0.283702 9 O py
268 0.219010 10 O px 236 0.212766 9 O py
272 0.190737 10 O px 264 0.152457 10 O px
270 -0.149049 10 O pz 273 -0.131127 10 O py
274 -0.126904 10 O pz 269 -0.121780 10 O py
Vector 40 Occ=2.000000D+00 E=-2.106257D-01
MO Center= -4.6D-01, 7.0D-01, 6.7D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.206040 1 O pz 299 -0.195711 11 O pz
13 0.193886 1 O pz 38 -0.184167 2 C pz
303 -0.184524 11 O pz 125 0.179983 5 C pz
42 -0.166174 2 C pz 129 0.162868 5 C pz
5 0.140893 1 O pz 183 -0.138872 7 C pz
Vector 41 Occ=0.000000D+00 E=-1.212075D-01
MO Center= 6.0D-01, -1.1D+00, -1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.314241 3 C s 216 -0.255033 8 N pz
212 -0.240297 8 N pz 130 -0.209333 5 C s
245 0.205206 9 O pz 274 0.196964 10 O pz
241 0.194812 9 O pz 270 0.184394 10 O pz
71 -0.166817 3 C pz 214 -0.162520 8 N px
Vector 42 Occ=0.000000D+00 E=-6.299817D-02
MO Center= -5.5D-02, 5.5D-01, 1.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.445585 4 C pz 100 0.330670 4 C pz
162 -0.326045 6 C pz 191 0.315313 7 C pz
75 -0.295873 3 C pz 187 0.279291 7 C pz
96 0.238570 4 C pz 220 0.227983 8 N pz
246 0.206917 9 O s 71 -0.203495 3 C pz
Vector 43 Occ=0.000000D+00 E=-4.100749D-02
MO Center= -3.1D-01, 1.7D+00, 2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.787291 2 C s 343 -0.788174 14 H s
333 -0.769990 13 H s 217 0.624707 8 N s
74 0.532726 3 C py 161 0.496867 6 C py
101 -0.455297 4 C s 103 0.451478 4 C py
45 0.443075 2 C py 188 0.411419 7 C s
Vector 44 Occ=0.000000D+00 E=-3.929247D-02
MO Center= -1.2D+00, 1.6D+00, -1.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.062038 2 C s 333 -0.937506 13 H s
343 -0.739307 14 H s 74 0.699265 3 C py
72 0.660346 3 C s 102 0.624402 4 C px
101 -0.494874 4 C s 161 0.483921 6 C py
323 -0.458272 12 H s 45 0.394729 2 C py
Vector 45 Occ=0.000000D+00 E=-3.467182D-02
MO Center= 1.1D-01, 2.3D+00, 8.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -1.692455 4 C s 43 1.664823 2 C s
72 1.356848 3 C s 103 -1.186455 4 C py
343 1.119339 14 H s 130 -1.094397 5 C s
74 0.986573 3 C py 73 0.956303 3 C px
102 0.837084 4 C px 333 -0.700524 13 H s
Vector 46 Occ=0.000000D+00 E=-9.163839D-03
MO Center= -3.3D-01, 2.7D+00, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.502064 4 C s 72 2.430657 3 C s
333 -1.769666 13 H s 343 -1.663134 14 H s
217 -1.095412 8 N s 43 -1.003538 2 C s
73 -0.938555 3 C px 323 0.849214 12 H s
102 0.800343 4 C px 363 0.794262 16 H s
Vector 47 Occ=0.000000D+00 E= 8.546502D-03
MO Center= -1.1D+00, -1.0D+00, 1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 3.566125 15 H s 43 -3.224240 2 C s
102 -3.175828 4 C px 190 3.046096 7 C py
101 2.895708 4 C s 161 -2.806563 6 C py
217 -2.560831 8 N s 132 2.129017 5 C py
45 -1.797293 2 C py 189 1.804989 7 C px
Vector 48 Occ=0.000000D+00 E= 2.164970D-02
MO Center= -9.3D-01, 5.9D-01, 1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.910110 3 C s 130 -4.179142 5 C s
333 -3.617111 13 H s 217 3.486798 8 N s
102 3.088950 4 C px 74 2.764691 3 C py
353 2.592936 15 H s 132 -2.199204 5 C py
159 -2.177684 6 C s 188 -1.854195 7 C s
Vector 49 Occ=0.000000D+00 E= 3.379690D-02
MO Center= -2.9D-01, 2.1D+00, -1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.918320 14 H s 103 -4.616216 4 C py
333 -3.877851 13 H s 72 3.342729 3 C s
101 -3.333995 4 C s 74 3.059108 3 C py
43 2.820569 2 C s 130 -1.978549 5 C s
363 -1.704828 16 H s 73 1.670593 3 C px
Vector 50 Occ=0.000000D+00 E= 3.818241D-02
MO Center= -5.2D-01, 1.6D+00, 3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 1.195748 9 O s 72 1.019592 3 C s
162 -0.969944 6 C pz 218 -0.859191 8 N px
220 0.834516 8 N pz 343 0.794137 14 H s
275 -0.770272 10 O s 133 0.755169 5 C pz
43 0.724747 2 C s 75 0.676185 3 C pz
Vector 51 Occ=0.000000D+00 E= 5.572934D-02
MO Center= -2.2D-01, 8.6D-01, 3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.888269 3 C s 130 -3.510792 5 C s
159 -2.573533 6 C s 160 -2.089406 6 C px
217 2.087089 8 N s 132 -2.016577 5 C py
101 1.999656 4 C s 44 -1.845938 2 C px
188 -1.782311 7 C s 161 1.659331 6 C py
Vector 52 Occ=0.000000D+00 E= 5.800352D-02
MO Center= -3.0D-01, -2.2D-01, -2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.619622 3 C s 130 -6.118271 5 C s
159 -3.890149 6 C s 102 3.759400 4 C px
132 -3.623645 5 C py 44 -3.359083 2 C px
161 3.251884 6 C py 73 3.228663 3 C px
160 -2.964364 6 C px 333 2.846078 13 H s
Vector 53 Occ=0.000000D+00 E= 6.161930D-02
MO Center= -8.2D-01, 2.1D+00, 2.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.347715 2 C s 323 -2.066091 12 H s
130 2.033969 5 C s 102 2.023602 4 C px
343 -2.017294 14 H s 188 1.905109 7 C s
45 1.872290 2 C py 73 -1.841307 3 C px
159 1.849818 6 C s 333 -1.681754 13 H s
Vector 54 Occ=0.000000D+00 E= 6.899800D-02
MO Center= 6.5D-01, 1.1D+00, -6.3D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.936975 4 C s 43 -4.802409 2 C s
44 -3.972174 2 C px 74 -3.553051 3 C py
102 -3.422675 4 C px 363 3.256223 16 H s
73 -2.902855 3 C px 353 -2.915998 15 H s
190 -2.677765 7 C py 323 -2.519144 12 H s
Vector 55 Occ=0.000000D+00 E= 7.165332D-02
MO Center= -3.4D-01, 4.6D-01, 8.9D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.618571 3 C s 102 1.618628 4 C px
132 -1.506423 5 C py 130 -1.448760 5 C s
75 -1.199845 3 C pz 343 -0.833890 14 H s
101 0.809552 4 C s 133 0.793519 5 C pz
161 0.790677 6 C py 159 -0.717910 6 C s
Vector 56 Occ=0.000000D+00 E= 8.086312D-02
MO Center= -9.4D-01, 1.5D+00, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.187869 3 C s 102 9.260477 4 C px
130 -8.596302 5 C s 132 -6.358601 5 C py
73 6.249211 3 C px 43 5.739659 2 C s
343 -5.355409 14 H s 159 -3.622840 6 C s
323 2.226189 12 H s 161 2.069790 6 C py
Vector 57 Occ=0.000000D+00 E= 9.245973D-02
MO Center= -9.0D-01, 2.4D+00, 6.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 -6.191167 13 H s 101 5.933096 4 C s
73 -4.766125 3 C px 161 4.381899 6 C py
43 -4.174844 2 C s 74 3.370454 3 C py
130 3.276534 5 C s 217 3.267073 8 N s
103 2.889201 4 C py 45 -2.439594 2 C py
Vector 58 Occ=0.000000D+00 E= 9.445508D-02
MO Center= -2.5D-01, 7.4D-01, 3.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.996978 2 C s 102 9.841660 4 C px
101 -9.323512 4 C s 72 8.792852 3 C s
73 8.473171 3 C px 130 -7.705133 5 C s
132 -5.149876 5 C py 343 -4.505898 14 H s
74 3.532752 3 C py 45 3.140201 2 C py
Vector 59 Occ=0.000000D+00 E= 9.820344D-02
MO Center= -6.7D-01, 7.2D-01, -1.8D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.740302 2 C pz 217 2.451755 8 N s
43 -2.081658 2 C s 133 -2.076147 5 C pz
191 -1.843922 7 C pz 72 -1.827856 3 C s
162 1.809804 6 C pz 101 1.730194 4 C s
102 -1.676207 4 C px 74 -1.520198 3 C py
Vector 60 Occ=0.000000D+00 E= 1.030508D-01
MO Center= 3.4D-01, 8.4D-01, -1.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.169469 4 C s 217 8.129806 8 N s
131 6.361227 5 C px 72 6.276339 3 C s
43 -5.311626 2 C s 74 -5.291829 3 C py
44 -5.241866 2 C px 159 -5.084824 6 C s
333 4.599121 13 H s 130 -4.493448 5 C s
Vector 61 Occ=0.000000D+00 E= 1.069225D-01
MO Center= -4.4D-01, -3.3D-02, 3.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.384565 3 C s 101 9.003278 4 C s
130 -7.582112 5 C s 132 -6.416123 5 C py
43 -5.187772 2 C s 45 -5.060684 2 C py
159 -4.880969 6 C s 103 -4.315890 4 C py
74 -4.168901 3 C py 333 3.895926 13 H s
Vector 62 Occ=0.000000D+00 E= 1.136819D-01
MO Center= -2.7D-02, 5.0D-01, -1.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.637009 3 C s 101 5.030434 4 C s
43 -4.167096 2 C s 45 -3.856946 2 C py
130 -3.843706 5 C s 133 -3.418107 5 C pz
132 -2.414285 5 C py 104 2.216331 4 C pz
103 -2.196603 4 C py 73 -2.161765 3 C px
Vector 63 Occ=0.000000D+00 E= 1.152910D-01
MO Center= -4.1D-01, 4.6D-01, 9.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 3.146150 6 C pz 43 3.127367 2 C s
101 -2.801604 4 C s 75 2.774043 3 C pz
73 2.453663 3 C px 104 -2.176132 4 C pz
46 -2.151060 2 C pz 102 1.959242 4 C px
45 1.713133 2 C py 130 -1.511223 5 C s
Vector 64 Occ=0.000000D+00 E= 1.206131D-01
MO Center= -7.5D-01, 1.1D+00, 8.5D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.233811 3 C s 101 17.005745 4 C s
43 -15.113651 2 C s 45 -10.915568 2 C py
103 -10.870987 4 C py 130 -9.910864 5 C s
343 7.819713 14 H s 188 -7.569587 7 C s
73 -7.224850 3 C px 159 -7.006317 6 C s
Vector 65 Occ=0.000000D+00 E= 1.232918D-01
MO Center= -1.2D+00, -1.4D-01, 1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -23.882816 4 C s 43 23.244908 2 C s
73 12.445629 3 C px 45 11.036554 2 C py
190 -8.215903 7 C py 74 8.137730 3 C py
353 -8.015543 15 H s 217 7.135329 8 N s
188 6.222941 7 C s 102 6.147258 4 C px
Vector 66 Occ=0.000000D+00 E= 1.308341D-01
MO Center= 6.8D-02, 8.0D-01, -4.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.079596 4 C s 72 17.133682 3 C s
130 -12.032060 5 C s 43 -11.956383 2 C s
132 -11.360881 5 C py 159 -8.446247 6 C s
74 -7.604968 3 C py 188 -5.834897 7 C s
102 5.651536 4 C px 45 -4.289408 2 C py
Vector 67 Occ=0.000000D+00 E= 1.431872D-01
MO Center= 1.9D-01, 3.1D-01, 1.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.474626 3 C s 102 14.189884 4 C px
130 -11.025738 5 C s 132 -9.950171 5 C py
131 -8.616618 5 C px 343 -7.915316 14 H s
189 -5.437395 7 C px 353 -5.144633 15 H s
190 -4.851115 7 C py 73 4.175826 3 C px
Vector 68 Occ=0.000000D+00 E= 1.478635D-01
MO Center= 4.6D-02, 2.1D-01, 1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.921562 3 C s 132 -9.931464 5 C py
130 -8.958898 5 C s 162 -8.081163 6 C pz
101 7.090963 4 C s 275 -6.397091 10 O s
159 -5.720202 6 C s 246 5.595727 9 O s
191 5.134677 7 C pz 220 5.124347 8 N pz
Vector 69 Occ=0.000000D+00 E= 1.589391D-01
MO Center= -1.8D-01, 7.0D-02, 6.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.597659 3 C s 130 -16.325445 5 C s
132 -13.624610 5 C py 102 12.744082 4 C px
159 -8.840886 6 C s 73 5.535430 3 C px
75 -5.339032 3 C pz 188 -5.319828 7 C s
46 5.232707 2 C pz 133 -4.992193 5 C pz
Vector 70 Occ=0.000000D+00 E= 1.646901D-01
MO Center= -3.2D-01, 4.8D-01, -8.4D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 35.594774 3 C s 130 -24.833140 5 C s
102 18.977769 4 C px 132 -17.437880 5 C py
159 -12.998738 6 C s 217 10.772307 8 N s
103 -7.822480 4 C py 188 -7.306540 7 C s
101 6.935223 4 C s 161 6.725978 6 C py
Vector 71 Occ=0.000000D+00 E= 1.689836D-01
MO Center= -4.0D-01, 3.5D-01, -1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.953599 3 C s 130 -23.695455 5 C s
102 17.120729 4 C px 132 -16.068089 5 C py
159 -12.637410 6 C s 73 12.517341 3 C px
44 -9.830533 2 C px 160 -9.648833 6 C px
103 -7.778519 4 C py 217 7.714943 8 N s
Vector 72 Occ=0.000000D+00 E= 1.726776D-01
MO Center= -8.2D-02, -1.7D-01, -1.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.172073 3 C s 43 22.207416 2 C s
73 19.111695 3 C px 130 -18.334211 5 C s
101 -16.088283 4 C s 102 15.464475 4 C px
217 -14.763922 8 N s 103 -9.597612 4 C py
132 -8.546948 5 C py 45 7.700551 2 C py
Vector 73 Occ=0.000000D+00 E= 1.791462D-01
MO Center= -7.9D-01, 7.4D-01, 4.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.741120 3 C s 130 -22.714373 5 C s
101 18.377150 4 C s 132 -16.403980 5 C py
159 -14.027288 6 C s 102 10.857203 4 C px
188 -10.859908 7 C s 44 -10.313555 2 C px
43 -10.215387 2 C s 217 9.360385 8 N s
Vector 74 Occ=0.000000D+00 E= 1.850604D-01
MO Center= -1.5D-01, 4.9D-01, -7.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.963957 4 C s 43 -15.679976 2 C s
73 -14.460279 3 C px 217 -11.921879 8 N s
130 11.026305 5 C s 72 -9.092760 3 C s
161 -8.102916 6 C py 102 -8.050806 4 C px
160 6.851335 6 C px 132 6.573701 5 C py
Vector 75 Occ=0.000000D+00 E= 1.867659D-01
MO Center= -4.6D-02, 3.0D-01, 3.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 60.067321 4 C s 43 -49.444783 2 C s
45 -26.214571 2 C py 73 -23.876439 3 C px
72 20.682937 3 C s 74 -15.322203 3 C py
102 -14.162220 4 C px 159 -11.242962 6 C s
188 -11.193046 7 C s 131 10.540220 5 C px
Vector 76 Occ=0.000000D+00 E= 1.981608D-01
MO Center= 1.8D-01, 1.3D-01, -2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.133554 2 C s 217 -10.231622 8 N s
101 -9.444670 4 C s 102 9.300722 4 C px
73 8.206740 3 C px 72 6.734525 3 C s
161 -6.318650 6 C py 130 -5.508350 5 C s
74 4.381813 3 C py 275 4.367721 10 O s
Vector 77 Occ=0.000000D+00 E= 2.074743D-01
MO Center= -2.3D-01, -1.3D-02, 1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.629480 4 C s 43 -16.515911 2 C s
72 11.336339 3 C s 74 -9.335805 3 C py
45 -7.920995 2 C py 130 -7.579416 5 C s
159 -6.872009 6 C s 188 -6.201084 7 C s
132 -5.286455 5 C py 73 -5.055592 3 C px
Vector 78 Occ=0.000000D+00 E= 2.092170D-01
MO Center= 5.5D-01, -1.6D-01, 2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.328600 3 C s 130 -15.192875 5 C s
217 -13.593209 8 N s 102 10.914039 4 C px
132 -10.579010 5 C py 103 -8.962821 4 C py
161 -5.728459 6 C py 159 -5.549627 6 C s
160 4.450703 6 C px 246 4.422321 9 O s
Vector 79 Occ=0.000000D+00 E= 2.183864D-01
MO Center= 1.8D-01, 5.7D-01, 2.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 44.715977 3 C s 130 -32.691417 5 C s
102 26.312044 4 C px 43 17.237737 2 C s
132 -17.245268 5 C py 103 -15.138397 4 C py
73 14.877406 3 C px 159 -13.920477 6 C s
74 12.456319 3 C py 101 -9.036894 4 C s
Vector 80 Occ=0.000000D+00 E= 2.295287D-01
MO Center= -7.3D-01, 4.0D-02, 2.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.609784 4 C s 43 -15.366753 2 C s
72 12.768245 3 C s 132 -10.765858 5 C py
73 -8.771652 3 C px 189 7.857400 7 C px
45 -6.568287 2 C py 44 -5.790046 2 C px
74 -5.787973 3 C py 161 5.526173 6 C py
Vector 81 Occ=0.000000D+00 E= 2.394783D-01
MO Center= -9.0D-01, 6.3D-01, 2.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 20.374850 4 C px 72 19.388345 3 C s
43 18.664141 2 C s 130 -16.903699 5 C s
73 16.275018 3 C px 132 -12.763449 5 C py
101 -11.539782 4 C s 343 -6.713334 14 H s
217 -6.212060 8 N s 45 5.737371 2 C py
Vector 82 Occ=0.000000D+00 E= 2.478286D-01
MO Center= -6.4D-01, -2.2D-01, -4.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.146512 3 C s 43 14.990307 2 C s
130 -13.928843 5 C s 103 -11.820677 4 C py
73 11.345574 3 C px 102 11.144308 4 C px
74 10.497545 3 C py 101 -10.462395 4 C s
190 -10.091303 7 C py 160 -9.905219 6 C px
Vector 83 Occ=0.000000D+00 E= 2.480632D-01
MO Center= -5.1D-01, -5.3D-02, 2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 34.310129 3 C s 43 33.851448 2 C s
102 27.922193 4 C px 101 -26.193329 4 C s
130 -25.994399 5 C s 73 25.531095 3 C px
132 -18.049054 5 C py 103 -11.918570 4 C py
74 10.555039 3 C py 45 9.925950 2 C py
Vector 84 Occ=0.000000D+00 E= 2.546143D-01
MO Center= -2.4D-01, 8.4D-01, -2.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.486245 2 C s 102 25.955882 4 C px
73 25.222526 3 C px 72 24.652281 3 C s
101 -23.444676 4 C s 130 -23.195025 5 C s
132 -10.583138 5 C py 45 9.774462 2 C py
103 -7.197774 4 C py 74 6.544939 3 C py
Vector 85 Occ=0.000000D+00 E= 2.605464D-01
MO Center= 5.8D-03, 4.5D-01, -1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 55.018890 3 C s 130 -35.931348 5 C s
101 31.089393 4 C s 132 -29.612799 5 C py
159 -21.124173 6 C s 102 20.872642 4 C px
45 -14.897163 2 C py 188 -14.389594 7 C s
43 -14.061997 2 C s 160 -10.440650 6 C px
Vector 86 Occ=0.000000D+00 E= 2.703815D-01
MO Center= 8.9D-01, 3.0D-01, -3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 6.028424 5 C pz 72 5.791975 3 C s
130 -5.083775 5 C s 162 -4.827233 6 C pz
217 4.623925 8 N s 102 4.518493 4 C px
44 4.142624 2 C px 104 -3.815078 4 C pz
46 -3.750251 2 C pz 43 3.527521 2 C s
Vector 87 Occ=0.000000D+00 E= 2.728332D-01
MO Center= 1.1D+00, -6.0D-01, 2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -26.569411 4 C s 43 26.096390 2 C s
102 19.032120 4 C px 73 18.698815 3 C px
130 -16.825948 5 C s 72 16.626518 3 C s
217 9.999246 8 N s 74 9.337694 3 C py
45 8.885960 2 C py 103 -8.880256 4 C py
Vector 88 Occ=0.000000D+00 E= 2.865316D-01
MO Center= 1.7D-01, -5.6D-01, 3.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -13.256553 4 C s 43 12.674373 2 C s
74 11.400399 3 C py 102 7.246586 4 C px
219 -6.839695 8 N py 217 -6.522001 8 N s
162 -6.037097 6 C pz 246 5.928499 9 O s
333 -5.278726 13 H s 220 5.205359 8 N pz
Vector 89 Occ=0.000000D+00 E= 2.907992D-01
MO Center= 1.3D-01, 6.8D-01, -4.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 12.643541 4 C py 343 -8.516337 14 H s
102 6.131879 4 C px 161 5.770621 6 C py
72 -5.288333 3 C s 44 5.217912 2 C px
188 5.111417 7 C s 130 4.795685 5 C s
162 4.756089 6 C pz 159 4.635934 6 C s
Vector 90 Occ=0.000000D+00 E= 2.965623D-01
MO Center= -1.9D-02, 1.1D-01, -1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 -9.885464 7 C py 103 9.474537 4 C py
45 8.603861 2 C py 74 -8.268409 3 C py
72 -7.779578 3 C s 161 6.518687 6 C py
333 5.809139 13 H s 131 -5.570321 5 C px
43 5.192787 2 C s 343 -5.034054 14 H s
Vector 91 Occ=0.000000D+00 E= 2.979323D-01
MO Center= -5.5D-01, 3.3D-01, 2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.609110 4 C s 43 -26.399336 2 C s
72 25.484551 3 C s 45 -18.000035 2 C py
130 -16.967089 5 C s 132 -12.887988 5 C py
159 -12.577735 6 C s 188 -11.875158 7 C s
189 8.122438 7 C px 73 -7.090692 3 C px
Vector 92 Occ=0.000000D+00 E= 3.083383D-01
MO Center= 3.6D-01, -6.6D-01, -2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.255615 2 C s 101 -17.617615 4 C s
73 16.354339 3 C px 72 15.984422 3 C s
102 15.861240 4 C px 130 -11.594815 5 C s
132 -10.194648 5 C py 190 -10.030092 7 C py
45 9.131170 2 C py 103 -7.497713 4 C py
Vector 93 Occ=0.000000D+00 E= 3.149644D-01
MO Center= 6.8D-02, -1.3D-01, -8.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.142564 3 C s 130 -22.919157 5 C s
101 22.717534 4 C s 132 -16.527408 5 C py
159 -15.688465 6 C s 160 -14.501625 6 C px
189 12.140231 7 C px 74 -11.991435 3 C py
43 -11.746088 2 C s 44 -10.108976 2 C px
Vector 94 Occ=0.000000D+00 E= 3.212907D-01
MO Center= -6.0D-03, -4.7D-01, -1.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -20.386016 4 C s 43 19.470773 2 C s
45 11.454775 2 C py 73 11.210376 3 C px
102 6.854388 4 C px 103 5.253433 4 C py
14 -5.103555 1 O s 353 4.252407 15 H s
343 -3.954958 14 H s 97 3.878395 4 C s
Vector 95 Occ=0.000000D+00 E= 3.271057D-01
MO Center= 1.4D+00, -3.6D-01, -1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.782632 3 C s 132 -19.151572 5 C py
130 -17.215143 5 C s 102 12.678074 4 C px
159 -10.631558 6 C s 161 9.851825 6 C py
73 9.512207 3 C px 304 -7.345660 11 O s
131 6.802270 5 C px 190 -6.827363 7 C py
Vector 96 Occ=0.000000D+00 E= 3.305907D-01
MO Center= -1.1D+00, -5.0D-01, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.275709 3 C s 14 7.015094 1 O s
132 -6.571644 5 C py 130 -6.521171 5 C s
101 6.309160 4 C s 43 -5.866460 2 C s
219 -5.634744 8 N py 159 -4.497565 6 C s
155 4.471419 6 C s 102 3.772053 4 C px
Vector 97 Occ=0.000000D+00 E= 3.480770D-01
MO Center= 2.9D-01, -2.6D-01, 2.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.313767 2 C s 101 -21.140858 4 C s
102 17.222769 4 C px 73 12.418952 3 C px
189 -10.943418 7 C px 131 -10.491769 5 C px
72 10.406084 3 C s 160 9.769407 6 C px
130 -9.435749 5 C s 132 -8.373105 5 C py
Vector 98 Occ=0.000000D+00 E= 3.509905D-01
MO Center= -2.5D-01, -9.1D-01, 3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 37.652950 3 C s 101 32.297757 4 C s
130 -23.846351 5 C s 43 -20.889366 2 C s
132 -16.836113 5 C py 159 -15.942127 6 C s
45 -14.366187 2 C py 188 -11.315374 7 C s
103 -9.051376 4 C py 102 7.172386 4 C px
Vector 99 Occ=0.000000D+00 E= 3.553941D-01
MO Center= -3.7D-01, -4.7D-01, 3.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 40.992577 3 C s 130 -27.844276 5 C s
132 -22.304972 5 C py 101 18.524887 4 C s
102 17.199631 4 C px 159 -14.966708 6 C s
189 13.247849 7 C px 160 -11.541883 6 C px
188 -9.312586 7 C s 44 -8.758380 2 C px
Vector 100 Occ=0.000000D+00 E= 3.636943D-01
MO Center= 1.4D+00, -8.0D-01, -3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.003259 2 C s 101 -16.851952 4 C s
73 10.274705 3 C px 102 8.918538 4 C px
45 8.239789 2 C py 217 -7.870765 8 N s
218 -6.318786 8 N px 74 5.287164 3 C py
306 -5.167254 11 O py 126 -4.566556 5 C s
Vector 101 Occ=0.000000D+00 E= 3.860679D-01
MO Center= 6.0D-01, 2.9D-01, -3.4D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 27.289003 3 C s 43 24.358737 2 C s
130 -22.841956 5 C s 102 20.755866 4 C px
73 20.087763 3 C px 101 -19.318229 4 C s
132 -12.724956 5 C py 103 -10.828978 4 C py
217 -10.623659 8 N s 304 9.729362 11 O s
Vector 102 Occ=0.000000D+00 E= 3.875292D-01
MO Center= -5.5D-01, -3.7D-01, 5.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.217886 3 C s 217 23.820056 8 N s
130 -19.363491 5 C s 160 -16.688167 6 C px
44 -15.118094 2 C px 73 14.018365 3 C px
189 13.713131 7 C px 132 -13.373349 5 C py
161 12.999162 6 C py 102 12.089860 4 C px
Vector 103 Occ=0.000000D+00 E= 4.102867D-01
MO Center= -2.0D-01, 1.2D+00, 9.5D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.669573 3 C s 101 18.233252 4 C s
217 15.577107 8 N s 43 -13.064219 2 C s
130 -11.367276 5 C s 132 -10.430621 5 C py
159 -8.083257 6 C s 275 -8.036102 10 O s
45 -7.767978 2 C py 188 -6.782060 7 C s
Vector 104 Occ=0.000000D+00 E= 4.300360D-01
MO Center= 1.5D-02, 3.9D-01, -3.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 27.925345 8 N s 161 12.552847 6 C py
160 -10.765955 6 C px 246 -10.737096 9 O s
130 -7.941867 5 C s 159 -7.877383 6 C s
72 7.660615 3 C s 184 -7.180324 7 C s
275 -6.885555 10 O s 132 -6.706360 5 C py
Vector 105 Occ=0.000000D+00 E= 4.332733D-01
MO Center= -8.9D-01, 9.3D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.523504 3 C s 101 8.616772 4 C s
43 -8.320485 2 C s 44 7.708272 2 C px
45 -7.668013 2 C py 73 -7.183338 3 C px
130 -7.047568 5 C s 68 -7.006946 3 C s
103 -6.794119 4 C py 14 6.197989 1 O s
Vector 106 Occ=0.000000D+00 E= 4.394454D-01
MO Center= -3.4D-01, 1.0D+00, 1.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.153074 8 N s 246 -6.793971 9 O s
160 -6.553176 6 C px 161 5.926208 6 C py
190 -4.858772 7 C py 218 4.881486 8 N px
101 4.641562 4 C s 44 -4.010656 2 C px
189 3.831261 7 C px 162 3.494926 6 C pz
Vector 107 Occ=0.000000D+00 E= 4.460581D-01
MO Center= -3.7D-01, 8.6D-01, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 8.417091 11 O s 101 8.007662 4 C s
184 7.612621 7 C s 246 7.552610 9 O s
74 -7.080123 3 C py 97 -6.729110 4 C s
72 6.279249 3 C s 130 -6.180901 5 C s
43 -6.148850 2 C s 188 -6.054856 7 C s
Vector 108 Occ=0.000000D+00 E= 4.655190D-01
MO Center= 4.5D-01, 4.4D-01, -7.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.871752 4 C s 43 -14.186210 2 C s
72 13.224449 3 C s 217 8.261069 8 N s
45 -8.118080 2 C py 132 -7.914294 5 C py
130 -6.793981 5 C s 73 -5.960633 3 C px
159 -5.984029 6 C s 161 4.833314 6 C py
Vector 109 Occ=0.000000D+00 E= 4.689879D-01
MO Center= -1.6D-01, 1.3D-01, 1.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.294829 10 O s 246 -12.565902 9 O s
72 -12.048136 3 C s 218 8.525704 8 N px
132 7.452268 5 C py 220 -6.822487 8 N pz
130 5.840485 5 C s 219 5.266346 8 N py
102 -4.867758 4 C px 184 4.362500 7 C s
Vector 110 Occ=0.000000D+00 E= 4.708778D-01
MO Center= 3.4D-01, -2.8D-01, 6.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 18.887686 9 O s 275 -17.316577 10 O s
218 -13.629289 8 N px 220 9.952042 8 N pz
72 6.724157 3 C s 219 -6.258350 8 N py
162 -5.750672 6 C pz 189 -5.686691 7 C px
132 -4.666874 5 C py 160 4.136614 6 C px
Vector 111 Occ=0.000000D+00 E= 4.881431D-01
MO Center= -1.2D+00, 8.2D-01, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.548096 3 C s 130 -23.356341 5 C s
102 17.548183 4 C px 132 -17.091755 5 C py
73 11.128144 3 C px 159 -11.151080 6 C s
44 -7.011703 2 C px 188 -6.857747 7 C s
101 6.800427 4 C s 14 -6.729559 1 O s
Vector 112 Occ=0.000000D+00 E= 4.974306D-01
MO Center= -3.5D-01, 2.7D-01, -1.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.638058 3 C s 101 13.086292 4 C s
130 -9.819150 5 C s 43 -9.088012 2 C s
132 -8.585387 5 C py 155 -8.103987 6 C s
159 -6.533870 6 C s 188 -5.397849 7 C s
45 -5.176659 2 C py 189 4.745895 7 C px
Vector 113 Occ=0.000000D+00 E= 5.044433D-01
MO Center= -1.7D-01, 9.5D-01, 1.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.744862 3 C s 101 10.706751 4 C s
217 9.542746 8 N s 130 -8.991344 5 C s
132 -8.855248 5 C py 43 -8.146883 2 C s
159 -7.428238 6 C s 155 -7.374565 6 C s
161 5.999348 6 C py 188 -5.802082 7 C s
Vector 114 Occ=0.000000D+00 E= 5.120262D-01
MO Center= -2.8D-01, 8.7D-01, 2.0D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.558960 2 C s 101 -10.588945 4 C s
102 7.179740 4 C px 73 6.699677 3 C px
72 6.661654 3 C s 39 6.394982 2 C s
126 -5.829894 5 C s 74 5.458479 3 C py
130 -5.086047 5 C s 45 4.912035 2 C py
Vector 115 Occ=0.000000D+00 E= 5.172094D-01
MO Center= 6.3D-01, 9.9D-01, 3.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -29.858151 4 C s 43 29.688169 2 C s
73 16.062138 3 C px 102 13.653449 4 C px
45 12.662334 2 C py 74 11.367827 3 C py
126 -8.010522 5 C s 39 6.669200 2 C s
155 6.581836 6 C s 103 -6.287131 4 C py
Vector 116 Occ=0.000000D+00 E= 5.241970D-01
MO Center= -1.5D+00, 7.0D-01, 1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.492688 3 C s 130 -25.869587 5 C s
102 21.057415 4 C px 132 -17.200607 5 C py
73 16.564212 3 C px 43 14.642019 2 C s
159 -11.256292 6 C s 103 -9.257377 4 C py
101 -8.942671 4 C s 126 -7.325064 5 C s
Vector 117 Occ=0.000000D+00 E= 5.406482D-01
MO Center= -5.3D-01, 6.9D-01, 8.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.155626 3 C s 130 -24.140974 5 C s
102 16.762866 4 C px 73 15.090963 3 C px
132 -14.714924 5 C py 159 -11.703893 6 C s
43 11.210106 2 C s 103 -8.506020 4 C py
126 8.497763 5 C s 68 -7.228698 3 C s
Vector 118 Occ=0.000000D+00 E= 5.472826D-01
MO Center= -8.0D-01, 1.0D+00, 1.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 10.638275 4 C px 43 7.949362 2 C s
72 7.852352 3 C s 132 -7.421040 5 C py
130 -6.214460 5 C s 161 5.940889 6 C py
39 -5.647431 2 C s 101 -5.251935 4 C s
73 4.347684 3 C px 343 -4.139965 14 H s
Vector 119 Occ=0.000000D+00 E= 5.536320D-01
MO Center= -9.1D-02, 1.1D+00, -2.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 12.986467 4 C px 43 10.965835 2 C s
72 8.598115 3 C s 132 -8.187922 5 C py
101 -7.958300 4 C s 217 7.566673 8 N s
130 -7.181939 5 C s 161 6.562630 6 C py
39 -5.663051 2 C s 73 5.653330 3 C px
Vector 120 Occ=0.000000D+00 E= 5.674107D-01
MO Center= -3.9D-01, 1.2D+00, 2.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.845996 8 N s 101 -4.433273 4 C s
155 -4.449324 6 C s 43 3.981759 2 C s
161 3.763968 6 C py 97 3.698696 4 C s
246 -3.258862 9 O s 45 2.888476 2 C py
103 2.781764 4 C py 72 -2.364770 3 C s
Vector 121 Occ=0.000000D+00 E= 5.796254D-01
MO Center= -3.1D-01, 4.5D-01, 1.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.061072 8 N s 68 7.246635 3 C s
39 -6.277222 2 C s 246 -5.450279 9 O s
161 4.954467 6 C py 74 3.402841 3 C py
101 -2.957906 4 C s 160 -2.710549 6 C px
185 -2.276880 7 C px 332 -2.118589 13 H s
Vector 122 Occ=0.000000D+00 E= 5.909560D-01
MO Center= -1.5D-01, 1.5D+00, 9.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.083250 4 C s 74 -10.901703 3 C py
43 -9.711993 2 C s 68 -9.026884 3 C s
103 9.046984 4 C py 132 -7.946692 5 C py
97 7.576777 4 C s 126 -6.155698 5 C s
342 -5.825732 14 H s 39 5.192771 2 C s
Vector 123 Occ=0.000000D+00 E= 5.937423D-01
MO Center= -4.6D-01, 7.8D-01, -6.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -16.527266 4 C s 43 16.193595 2 C s
73 13.238466 3 C px 45 8.955461 2 C py
190 -7.198412 7 C py 184 6.499615 7 C s
102 5.830933 4 C px 68 -5.274660 3 C s
130 -4.826242 5 C s 352 -4.603084 15 H s
Vector 124 Occ=0.000000D+00 E= 6.066664D-01
MO Center= -6.0D-01, 8.8D-01, 2.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -22.123587 4 C s 43 21.532499 2 C s
73 13.024931 3 C px 45 12.336753 2 C py
97 10.990938 4 C s 102 8.573640 4 C px
184 8.603563 7 C s 189 -7.448786 7 C px
68 -6.449683 3 C s 190 -5.287856 7 C py
Vector 125 Occ=0.000000D+00 E= 6.173192D-01
MO Center= -5.5D-01, 1.3D+00, 4.2D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.429046 3 C s 102 15.843252 4 C px
43 14.841488 2 C s 130 -13.379750 5 C s
97 13.126705 4 C s 101 -11.654419 4 C s
74 9.653170 3 C py 132 -8.612804 5 C py
73 7.594279 3 C px 190 5.687557 7 C py
Vector 126 Occ=0.000000D+00 E= 6.245645D-01
MO Center= -4.8D-01, 8.7D-01, 8.1D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.626431 2 C s 126 9.480973 5 C s
217 7.640470 8 N s 155 -6.589415 6 C s
246 -5.213846 9 O s 43 5.157355 2 C s
101 -5.064849 4 C s 68 -3.966579 3 C s
304 -3.910820 11 O s 14 -3.000753 1 O s
Vector 127 Occ=0.000000D+00 E= 6.265677D-01
MO Center= -5.0D-01, 9.1D-01, -1.3D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.214572 5 C s 39 11.881800 2 C s
68 -8.287508 3 C s 155 -8.165942 6 C s
72 8.080418 3 C s 217 7.619676 8 N s
43 6.918849 2 C s 101 -5.641420 4 C s
102 5.585378 4 C px 130 -5.382654 5 C s
Vector 128 Occ=0.000000D+00 E= 6.440237D-01
MO Center= -2.6D-01, 6.5D-01, 7.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.214164 2 C s 101 -8.883638 4 C s
39 8.007641 2 C s 45 8.035331 2 C py
103 7.650830 4 C py 102 6.598325 4 C px
190 -6.514905 7 C py 161 6.219716 6 C py
68 5.746612 3 C s 131 -5.774537 5 C px
Vector 129 Occ=0.000000D+00 E= 6.457008D-01
MO Center= -8.1D-01, 2.6D-01, -7.5D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.956445 6 C s 184 5.112828 7 C s
217 -4.243544 8 N s 97 -3.582674 4 C s
213 -3.568322 8 N s 185 -3.398057 7 C px
68 -3.315278 3 C s 128 3.229476 5 C py
41 3.066839 2 C py 39 -2.816253 2 C s
Vector 130 Occ=0.000000D+00 E= 6.690692D-01
MO Center= -5.4D-01, 1.4D-01, 1.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.364044 6 C s 217 -7.949654 8 N s
72 -7.512825 3 C s 39 -6.202540 2 C s
130 5.200928 5 C s 132 4.936983 5 C py
102 -4.681833 4 C px 161 -4.166590 6 C py
275 4.148302 10 O s 185 -3.548909 7 C px
Vector 131 Occ=0.000000D+00 E= 6.866885D-01
MO Center= 1.3D+00, 2.0D-01, -7.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.618800 8 N s 217 -5.013512 8 N s
101 3.632010 4 C s 161 -3.457244 6 C py
126 3.290747 5 C s 97 -3.196527 4 C s
184 -2.561513 7 C s 43 -1.990325 2 C s
209 -1.836128 8 N s 72 1.751541 3 C s
Vector 132 Occ=0.000000D+00 E= 6.897254D-01
MO Center= 1.5D-01, 6.7D-01, 3.1D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.891665 5 C s 43 -12.398583 2 C s
97 -12.197420 4 C s 72 -11.717516 3 C s
68 11.580028 3 C s 101 10.683452 4 C s
102 -8.343938 4 C px 130 8.266058 5 C s
73 -7.921347 3 C px 39 -7.367993 2 C s
Vector 133 Occ=0.000000D+00 E= 7.073654D-01
MO Center= -3.1D-01, 5.1D-01, 2.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.425392 7 C s 155 -10.477684 6 C s
39 -10.185938 2 C s 72 8.540377 3 C s
130 -7.416062 5 C s 101 6.552122 4 C s
132 -5.014561 5 C py 43 -4.888268 2 C s
217 4.866504 8 N s 97 -4.531754 4 C s
Vector 134 Occ=0.000000D+00 E= 7.155553D-01
MO Center= -2.6D-01, -5.2D-01, -1.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.488848 6 C s 184 -9.005492 7 C s
213 8.041668 8 N s 39 7.519918 2 C s
101 6.907133 4 C s 217 -5.012052 8 N s
43 -4.589453 2 C s 73 -3.789095 3 C px
185 -3.459060 7 C px 68 -3.324098 3 C s
Vector 135 Occ=0.000000D+00 E= 7.330291D-01
MO Center= -5.7D-01, 5.8D-01, 1.1D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.167388 4 C s 43 -2.469452 2 C s
73 -1.609614 3 C px 45 -1.416561 2 C py
39 1.361735 2 C s 187 1.364655 7 C pz
275 -1.321970 10 O s 158 -1.247059 6 C pz
246 1.197390 9 O s 220 1.126247 8 N pz
Vector 136 Occ=0.000000D+00 E= 7.443542D-01
MO Center= -1.1D+00, 8.7D-01, 3.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.609097 4 C s 184 -7.044329 7 C s
43 -6.516045 2 C s 155 5.721812 6 C s
39 5.161639 2 C s 45 -3.416695 2 C py
73 -3.431559 3 C px 185 -2.862796 7 C px
74 -2.778268 3 C py 102 -2.600721 4 C px
Vector 137 Occ=0.000000D+00 E= 7.626170D-01
MO Center= -1.3D-01, 1.7D-01, 5.5D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.614127 7 C s 39 7.092767 2 C s
213 -5.396156 8 N s 155 5.033394 6 C s
101 4.527166 4 C s 43 -4.127804 2 C s
156 -3.748401 6 C px 74 -3.092922 3 C py
128 -3.097718 5 C py 14 -2.912496 1 O s
Vector 138 Occ=0.000000D+00 E= 7.770697D-01
MO Center= -6.6D-01, 1.3D+00, 1.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.249664 2 C py 128 -8.717355 5 C py
69 8.166168 3 C px 184 7.475535 7 C s
98 6.739989 4 C px 68 -6.389963 3 C s
185 -6.231155 7 C px 70 6.061755 3 C py
99 -5.882842 4 C py 101 5.477669 4 C s
Vector 139 Occ=0.000000D+00 E= 7.898065D-01
MO Center= 6.0D-02, 6.4D-01, -3.8D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.160906 7 C s 72 -7.717495 3 C s
41 7.132980 2 C py 132 5.420408 5 C py
155 -5.389570 6 C s 157 -5.154232 6 C py
102 -5.056768 4 C px 130 4.876789 5 C s
126 4.269242 5 C s 69 4.077597 3 C px
Vector 140 Occ=0.000000D+00 E= 8.029078D-01
MO Center= 2.9D-01, 3.6D-01, 2.5D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.040732 3 C s 130 -9.982111 5 C s
102 7.196919 4 C px 132 -6.998002 5 C py
68 -6.944008 3 C s 155 5.482548 6 C s
101 5.316261 4 C s 159 -5.155223 6 C s
103 -4.250383 4 C py 14 4.155418 1 O s
Vector 141 Occ=0.000000D+00 E= 8.121838D-01
MO Center= 6.5D-02, -6.7D-01, -1.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.892891 8 N s 72 6.513373 3 C s
126 5.494082 5 C s 155 5.116409 6 C s
41 4.578018 2 C py 102 4.427076 4 C px
130 -4.317962 5 C s 184 4.257097 7 C s
68 -4.198360 3 C s 132 -3.997745 5 C py
Vector 142 Occ=0.000000D+00 E= 8.263779D-01
MO Center= 1.7D-01, -2.0D-01, 4.7D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.042137 5 C s 157 -6.995733 6 C py
213 -6.455486 8 N s 217 5.853709 8 N s
102 -5.670076 4 C px 72 -5.631920 3 C s
132 5.236316 5 C py 41 5.175680 2 C py
39 -4.834385 2 C s 189 4.458690 7 C px
Vector 143 Occ=0.000000D+00 E= 8.544820D-01
MO Center= 1.8D-01, 1.6D-01, -1.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.653192 7 C s 156 11.355099 6 C px
128 9.022536 5 C py 97 -8.100858 4 C s
213 -7.043477 8 N s 185 5.849890 7 C px
72 -5.164101 3 C s 40 -4.951777 2 C px
98 -4.336399 4 C px 101 -4.298076 4 C s
Vector 144 Occ=0.000000D+00 E= 8.686523D-01
MO Center= 2.0D-01, 1.8D-01, -4.3D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.679296 3 C s 130 -11.274602 5 C s
132 -9.182054 5 C py 101 7.615349 4 C s
159 -6.603093 6 C s 102 6.022752 4 C px
156 -5.385497 6 C px 217 5.320974 8 N s
126 4.939767 5 C s 157 -4.826599 6 C py
Vector 145 Occ=0.000000D+00 E= 8.765170D-01
MO Center= -3.7D-01, -2.8D-01, 6.8D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 6.514449 7 C px 73 6.298132 3 C px
217 -6.225062 8 N s 72 6.073874 3 C s
275 5.915623 10 O s 130 -5.697725 5 C s
43 5.222024 2 C s 44 -5.135464 2 C px
184 5.020548 7 C s 160 -4.909805 6 C px
Vector 146 Occ=0.000000D+00 E= 9.038508D-01
MO Center= -1.1D-01, 3.1D-01, 1.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.224154 7 C s 97 -7.734127 4 C s
156 7.665260 6 C px 304 7.342869 11 O s
72 7.121584 3 C s 130 -7.013858 5 C s
127 -6.275980 5 C px 102 6.134010 4 C px
128 5.892574 5 C py 43 5.695129 2 C s
Vector 147 Occ=0.000000D+00 E= 9.129854D-01
MO Center= -2.1D-01, 5.7D-01, 3.7D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.123876 4 C s 72 14.044354 3 C s
43 -11.951870 2 C s 130 -9.643721 5 C s
40 8.107061 2 C px 14 7.554392 1 O s
159 -7.185294 6 C s 45 -7.119216 2 C py
132 -6.818293 5 C py 188 -5.806531 7 C s
Vector 148 Occ=0.000000D+00 E= 9.328865D-01
MO Center= 1.2D-01, 1.1D-01, 1.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.657332 3 C s 155 -7.995372 6 C s
130 -7.177473 5 C s 132 -6.281321 5 C py
102 5.671571 4 C px 128 -5.100765 5 C py
304 4.369257 11 O s 68 -4.091168 3 C s
184 3.913487 7 C s 97 3.780292 4 C s
Vector 149 Occ=0.000000D+00 E= 9.407216D-01
MO Center= -7.9D-01, 7.8D-01, 9.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.839351 2 C s 101 -9.669267 4 C s
45 5.699100 2 C py 73 5.601366 3 C px
213 4.976151 8 N s 184 4.514650 7 C s
14 -4.345692 1 O s 40 -3.755910 2 C px
102 3.393370 4 C px 157 2.965883 6 C py
Vector 150 Occ=0.000000D+00 E= 9.691888D-01
MO Center= -1.4D-01, 6.1D-01, 1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 6.209854 6 C py 213 5.979021 8 N s
101 -5.655423 4 C s 43 5.269076 2 C s
68 4.746943 3 C s 304 -3.541453 11 O s
72 -3.238771 3 C s 45 3.135025 2 C py
70 -3.137169 3 C py 14 -3.094082 1 O s
Vector 151 Occ=0.000000D+00 E= 9.962196D-01
MO Center= -1.5D-01, 2.6D-02, -3.0D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.767826 3 C s 130 -6.957951 5 C s
101 6.073306 4 C s 97 -5.429947 4 C s
126 5.274437 5 C s 132 -4.899874 5 C py
157 -4.878652 6 C py 68 4.544652 3 C s
43 -3.878844 2 C s 159 -3.517418 6 C s
Vector 152 Occ=0.000000D+00 E= 1.018579D+00
MO Center= 8.0D-01, 3.3D-01, -2.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.744503 6 C s 101 6.251559 4 C s
304 -5.982973 11 O s 157 5.792402 6 C py
128 5.377124 5 C py 131 5.378837 5 C px
43 -4.784706 2 C s 126 -4.328177 5 C s
39 3.557143 2 C s 72 3.288174 3 C s
Vector 153 Occ=0.000000D+00 E= 1.022263D+00
MO Center= -3.0D-01, -6.5D-02, 1.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.103856 2 C s 72 -8.773177 3 C s
68 -8.656810 3 C s 97 8.621023 4 C s
155 7.083690 6 C s 130 6.324168 5 C s
132 5.661804 5 C py 101 -5.253551 4 C s
70 4.970910 3 C py 99 -3.836508 4 C py
Vector 154 Occ=0.000000D+00 E= 1.023768D+00
MO Center= -7.9D-01, -7.2D-02, 1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.525032 3 C s 130 -9.188098 5 C s
155 -9.025391 6 C s 97 -7.922452 4 C s
68 7.610201 3 C s 126 7.414256 5 C s
102 6.143291 4 C px 132 -5.747667 5 C py
304 5.752439 11 O s 14 -5.433597 1 O s
Vector 155 Occ=0.000000D+00 E= 1.026106D+00
MO Center= -3.7D-01, -3.8D-01, -7.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.921566 3 C s 97 -10.322397 4 C s
68 8.427693 3 C s 130 -8.308079 5 C s
132 -6.307380 5 C py 101 5.075195 4 C s
128 4.994210 5 C py 102 4.808215 4 C px
213 4.458477 8 N s 44 -4.422993 2 C px
Vector 156 Occ=0.000000D+00 E= 1.041556D+00
MO Center= 2.1D-01, -4.2D-02, -1.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.485204 3 C s 101 14.997361 4 C s
130 -12.546126 5 C s 126 12.177093 5 C s
184 -10.414886 7 C s 132 -9.726998 5 C py
43 -9.280293 2 C s 159 -8.639249 6 C s
45 -7.427353 2 C py 155 -7.115863 6 C s
Vector 157 Occ=0.000000D+00 E= 1.048309D+00
MO Center= 2.4D-01, -9.5D-02, -1.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 23.216510 5 C s 97 -21.937204 4 C s
68 21.390220 3 C s 39 -16.615341 2 C s
155 -14.996731 6 C s 184 11.619199 7 C s
99 8.662341 4 C py 127 -8.596942 5 C px
70 -7.826766 3 C py 72 -7.652805 3 C s
Vector 158 Occ=0.000000D+00 E= 1.051379D+00
MO Center= 1.5D-01, 6.2D-02, 1.9D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -9.700276 3 C s 39 8.894224 2 C s
130 6.901488 5 C s 184 -6.409673 7 C s
132 5.948557 5 C py 97 5.849175 4 C s
102 -5.169152 4 C px 155 4.966883 6 C s
213 -4.780651 8 N s 68 -3.796440 3 C s
Vector 159 Occ=0.000000D+00 E= 1.056005D+00
MO Center= 9.9D-01, -6.7D-01, -3.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.613943 3 C s 155 13.409088 6 C s
39 12.593958 2 C s 68 -11.459050 3 C s
184 -9.759731 7 C s 130 -9.419577 5 C s
126 -8.796196 5 C s 97 7.643770 4 C s
132 -7.240504 5 C py 159 -7.244527 6 C s
Vector 160 Occ=0.000000D+00 E= 1.068249D+00
MO Center= -1.3D+00, 8.2D-02, 3.5D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.539404 6 C s 72 5.845478 3 C s
126 -5.404251 5 C s 130 -3.639676 5 C s
132 -3.563106 5 C py 156 2.958810 6 C px
128 2.792050 5 C py 157 2.754816 6 C py
101 2.409951 4 C s 159 -2.292659 6 C s
Vector 161 Occ=0.000000D+00 E= 1.072219D+00
MO Center= -2.6D-01, 1.2D-01, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.162604 2 C s 126 -15.033458 5 C s
97 14.349940 4 C s 184 -12.801176 7 C s
68 -12.267015 3 C s 155 7.442472 6 C s
186 -6.280261 7 C py 99 -6.022174 4 C py
101 5.212650 4 C s 157 4.766267 6 C py
Vector 162 Occ=0.000000D+00 E= 1.080999D+00
MO Center= 8.6D-02, -3.7D-01, 2.4D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -17.828349 6 C s 126 17.215611 5 C s
184 13.385446 7 C s 39 -9.179111 2 C s
157 -8.979490 6 C py 68 7.768495 3 C s
186 5.807582 7 C py 72 5.162964 3 C s
128 -4.602262 5 C py 127 -4.257213 5 C px
Vector 163 Occ=0.000000D+00 E= 1.092417D+00
MO Center= -4.8D-01, 4.4D-02, -5.9D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.622909 2 C s 72 -8.255030 3 C s
97 8.242296 4 C s 126 -8.078321 5 C s
101 -6.154591 4 C s 275 -5.920921 10 O s
130 5.788339 5 C s 157 5.040077 6 C py
214 -4.614558 8 N px 186 -4.266457 7 C py
Vector 164 Occ=0.000000D+00 E= 1.095904D+00
MO Center= 6.6D-01, -4.7D-01, 3.5D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.269555 3 C s 275 -8.608340 10 O s
130 -5.729741 5 C s 132 -5.753865 5 C py
217 5.488879 8 N s 39 -5.113778 2 C s
159 -3.932641 6 C s 101 3.909787 4 C s
219 -3.604460 8 N py 246 3.448641 9 O s
Vector 165 Occ=0.000000D+00 E= 1.108949D+00
MO Center= -3.9D-01, 3.0D-01, 2.5D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 18.656651 7 C s 72 10.949534 3 C s
126 10.680962 5 C s 217 -9.652247 8 N s
155 -9.474133 6 C s 39 -9.048316 2 C s
186 8.833330 7 C py 157 -8.664207 6 C py
97 -8.368650 4 C s 101 8.146078 4 C s
Vector 166 Occ=0.000000D+00 E= 1.116090D+00
MO Center= -4.9D-02, 4.7D-01, 4.9D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.262275 5 C s 101 -9.076830 4 C s
43 8.692226 2 C s 73 5.126069 3 C px
39 -4.721861 2 C s 45 4.431362 2 C py
68 3.860877 3 C s 157 -3.680350 6 C py
128 -3.619519 5 C py 156 -3.635997 6 C px
Vector 167 Occ=0.000000D+00 E= 1.127610D+00
MO Center= -9.7D-02, -5.1D-02, -6.2D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 21.778441 7 C s 68 13.306077 3 C s
155 -12.945287 6 C s 39 -11.545382 2 C s
97 -8.164676 4 C s 156 8.014145 6 C px
127 -6.646555 5 C px 126 6.578812 5 C s
186 6.503560 7 C py 217 -6.188296 8 N s
Vector 168 Occ=0.000000D+00 E= 1.132972D+00
MO Center= 3.0D-01, 5.0D-01, -1.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -13.177204 4 C s 97 -12.387538 4 C s
43 12.221734 2 C s 68 11.101580 3 C s
217 -8.190440 8 N s 73 7.030430 3 C px
45 6.012841 2 C py 99 5.953590 4 C py
128 5.423100 5 C py 156 5.183793 6 C px
Vector 169 Occ=0.000000D+00 E= 1.150485D+00
MO Center= -2.3D-01, -4.0D-02, -1.6D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.019328 4 C s 184 -11.612726 7 C s
155 7.986307 6 C s 101 -6.491551 4 C s
43 6.093757 2 C s 185 -5.797652 7 C px
39 -5.473543 2 C s 69 -4.676320 3 C px
68 -4.484789 3 C s 127 4.279000 5 C px
Vector 170 Occ=0.000000D+00 E= 1.155731D+00
MO Center= 2.0D-01, -2.4D-01, 3.1D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -12.134257 5 C s 184 -11.543241 7 C s
217 -11.559247 8 N s 39 11.417500 2 C s
72 -10.002660 3 C s 97 9.459643 4 C s
155 9.443631 6 C s 246 9.473222 9 O s
130 7.940614 5 C s 40 6.967302 2 C px
Vector 171 Occ=0.000000D+00 E= 1.163935D+00
MO Center= -5.4D-01, 2.2D-01, 2.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.982116 3 C s 184 12.851633 7 C s
97 -11.062367 4 C s 155 -8.106053 6 C s
40 -7.088116 2 C px 101 7.035422 4 C s
43 -5.568644 2 C s 70 -5.517087 3 C py
156 4.693839 6 C px 186 4.489519 7 C py
Vector 172 Occ=0.000000D+00 E= 1.181572D+00
MO Center= -6.7D-01, 5.5D-01, 4.6D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 11.249103 2 C px 68 -9.793773 3 C s
10 9.024415 1 O s 126 -8.281317 5 C s
72 -8.125524 3 C s 97 7.699591 4 C s
101 -7.515733 4 C s 70 6.584106 3 C py
184 -5.359083 7 C s 300 5.336377 11 O s
Vector 173 Occ=0.000000D+00 E= 1.190237D+00
MO Center= -1.8D-01, 1.3D+00, -1.1D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 19.881131 3 C s 155 -12.781897 6 C s
97 -10.207907 4 C s 184 8.755999 7 C s
39 -7.001385 2 C s 98 6.872931 4 C px
157 -5.963590 6 C py 127 -5.133134 5 C px
69 5.046235 3 C px 70 -4.938842 3 C py
Vector 174 Occ=0.000000D+00 E= 1.208202D+00
MO Center= 3.8D-01, -3.9D-01, -1.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.824954 10 O s 217 -8.724599 8 N s
126 -7.473088 5 C s 97 7.271404 4 C s
39 7.177898 2 C s 68 -6.436126 3 C s
155 5.322271 6 C s 219 4.884007 8 N py
127 4.774916 5 C px 99 -4.457629 4 C py
Vector 175 Occ=0.000000D+00 E= 1.210396D+00
MO Center= -3.1D-01, -2.3D-01, 5.7D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.086888 5 C s 275 10.885930 10 O s
72 -10.392427 3 C s 68 7.511788 3 C s
130 6.690373 5 C s 246 -6.652266 9 O s
132 6.170159 5 C py 156 -6.053550 6 C px
127 -5.769358 5 C px 217 -5.776297 8 N s
Vector 176 Occ=0.000000D+00 E= 1.223051D+00
MO Center= 6.1D-01, 1.0D-01, -9.4D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.912598 2 C s 217 -9.706559 8 N s
101 7.878187 4 C s 43 -6.237225 2 C s
184 -5.954250 7 C s 213 5.498511 8 N s
271 -4.594104 10 O s 275 4.501218 10 O s
242 -4.459838 9 O s 73 -4.317371 3 C px
Vector 177 Occ=0.000000D+00 E= 1.235555D+00
MO Center= 3.1D-01, -3.4D-01, -1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -16.234357 8 N s 246 15.920997 9 O s
126 15.231062 5 C s 39 -13.510983 2 C s
184 11.831533 7 C s 155 -8.373342 6 C s
218 -8.263920 8 N px 161 -7.241567 6 C py
40 -7.095076 2 C px 160 6.995853 6 C px
Vector 178 Occ=0.000000D+00 E= 1.237681D+00
MO Center= 2.2D-01, -5.1D-01, -4.9D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.805765 7 C s 39 -8.565102 2 C s
155 -7.228807 6 C s 40 -7.011879 2 C px
68 6.438020 3 C s 43 -5.958152 2 C s
10 -5.616265 1 O s 102 -5.040515 4 C px
246 -5.038826 9 O s 218 4.625963 8 N px
Vector 179 Occ=0.000000D+00 E= 1.264409D+00
MO Center= 4.3D-01, -6.1D-01, -1.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -11.795677 10 O s 72 11.077995 3 C s
126 8.621327 5 C s 246 8.394994 9 O s
39 -8.194321 2 C s 271 8.110843 10 O s
132 -7.928358 5 C py 242 -7.758276 9 O s
184 -7.019874 7 C s 130 -6.499384 5 C s
Vector 180 Occ=0.000000D+00 E= 1.271084D+00
MO Center= -1.7D-01, 7.2D-01, 6.2D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.659908 3 C s 155 -15.421551 6 C s
43 -13.735249 2 C s 101 12.924110 4 C s
98 12.677286 4 C px 69 10.859657 3 C px
97 -9.835411 4 C s 128 -9.255073 5 C py
73 -8.884055 3 C px 72 -7.874398 3 C s
Vector 181 Occ=0.000000D+00 E= 1.276527D+00
MO Center= 4.3D-01, -2.5D-01, 3.8D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 23.700393 2 C s 68 -19.522584 3 C s
97 18.760753 4 C s 184 -16.261763 7 C s
127 13.662112 5 C px 155 13.346895 6 C s
126 -11.464110 5 C s 157 9.355471 6 C py
186 -9.359043 7 C py 40 8.974386 2 C px
Vector 182 Occ=0.000000D+00 E= 1.289046D+00
MO Center= -2.2D-01, 2.0D-02, 1.9D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.464852 4 C s 69 -7.508414 3 C px
155 -6.691506 6 C s 217 6.614355 8 N s
41 -5.687378 2 C py 43 5.110676 2 C s
101 -5.057702 4 C s 102 4.855061 4 C px
72 4.788435 3 C s 213 -4.769392 8 N s
Vector 183 Occ=0.000000D+00 E= 1.299756D+00
MO Center= -7.2D-01, 2.9D-01, 7.5D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 13.882091 6 C s 184 10.150305 7 C s
72 -9.600451 3 C s 217 -9.184385 8 N s
68 -8.396007 3 C s 41 8.116739 2 C py
39 -6.428068 2 C s 126 -6.284582 5 C s
130 6.298528 5 C s 97 5.644398 4 C s
Vector 184 Occ=0.000000D+00 E= 1.318879D+00
MO Center= -5.1D-01, 3.1D-01, 8.4D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.383736 3 C s 39 -12.629568 2 C s
97 -12.485590 4 C s 126 9.785162 5 C s
70 -5.157147 3 C py 99 5.168234 4 C py
40 -4.993233 2 C px 127 -4.933998 5 C px
155 4.448245 6 C s 10 -4.413807 1 O s
Vector 185 Occ=0.000000D+00 E= 1.330333D+00
MO Center= -5.5D-02, 3.9D-01, 6.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.801671 6 C s 184 -12.589073 7 C s
97 -11.540290 4 C s 68 10.745460 3 C s
156 -6.257624 6 C px 217 -4.854058 8 N s
126 4.811192 5 C s 185 -4.800182 7 C px
98 4.179384 4 C px 151 -3.785693 6 C s
Vector 186 Occ=0.000000D+00 E= 1.347378D+00
MO Center= -5.3D-01, 8.4D-01, 7.5D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.927116 6 C s 184 -8.359260 7 C s
126 -6.233809 5 C s 39 6.188877 2 C s
186 -4.931990 7 C py 40 4.371362 2 C px
10 3.936421 1 O s 157 3.737942 6 C py
68 -3.357655 3 C s 72 -3.319994 3 C s
Vector 187 Occ=0.000000D+00 E= 1.354341D+00
MO Center= 1.7D-01, 1.2D+00, 6.6D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 21.514849 7 C s 155 -14.209621 6 C s
97 -9.672458 4 C s 127 -9.536902 5 C px
156 8.493054 6 C px 39 -8.034835 2 C s
157 -7.421696 6 C py 300 6.368903 11 O s
213 -6.228320 8 N s 40 -6.197169 2 C px
Vector 188 Occ=0.000000D+00 E= 1.368757D+00
MO Center= -4.2D-01, 1.4D+00, 7.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.202816 5 C s 68 -9.841148 3 C s
155 -8.246345 6 C s 98 -6.732841 4 C px
69 -6.402965 3 C px 41 -5.673675 2 C py
99 5.078085 4 C py 74 -4.672848 3 C py
128 4.245666 5 C py 70 -3.560993 3 C py
Vector 189 Occ=0.000000D+00 E= 1.380181D+00
MO Center= -1.0D+00, 9.2D-01, 1.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 14.007783 6 C px 128 12.450607 5 C py
185 9.501404 7 C px 39 -9.154863 2 C s
184 8.387616 7 C s 126 -6.930470 5 C s
98 -6.432887 4 C px 41 -6.366084 2 C py
70 -6.062725 3 C py 157 5.803226 6 C py
Vector 190 Occ=0.000000D+00 E= 1.400120D+00
MO Center= -1.2D-01, 4.0D-01, 2.8D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 23.869739 5 C s 39 13.990948 2 C s
97 -12.584846 4 C s 155 -11.407309 6 C s
127 -9.426275 5 C px 101 7.545027 4 C s
300 6.845983 11 O s 184 -6.541570 7 C s
72 6.123137 3 C s 99 5.718449 4 C py
Vector 191 Occ=0.000000D+00 E= 1.404071D+00
MO Center= 3.6D-01, 6.6D-01, -1.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.309165 4 C s 127 9.609175 5 C px
126 -9.505677 5 C s 155 8.561432 6 C s
72 -7.723296 3 C s 300 -7.471107 11 O s
157 5.863820 6 C py 130 5.762197 5 C s
304 -4.365707 11 O s 69 -4.307441 3 C px
Vector 192 Occ=0.000000D+00 E= 1.410807D+00
MO Center= -9.9D-02, 6.3D-01, 7.3D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.813467 2 C s 72 -10.803939 3 C s
130 9.840936 5 C s 43 -9.366474 2 C s
102 -9.333742 4 C px 73 -7.885646 3 C px
155 7.883183 6 C s 184 -7.798698 7 C s
101 7.180369 4 C s 132 6.314344 5 C py
Vector 193 Occ=0.000000D+00 E= 1.422230D+00
MO Center= -1.2D+00, 4.5D-01, 1.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.734383 3 C s 41 -12.344510 2 C py
185 10.609200 7 C px 157 8.524655 6 C py
128 8.290859 5 C py 156 7.541055 6 C px
97 -7.273012 4 C s 70 -7.112077 3 C py
10 -6.352643 1 O s 72 5.917510 3 C s
Vector 194 Occ=0.000000D+00 E= 1.447134D+00
MO Center= -2.3D-01, 6.5D-01, 6.8D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 24.504842 2 C s 155 22.152506 6 C s
184 -21.935064 7 C s 97 20.824284 4 C s
68 -20.535494 3 C s 126 -20.010616 5 C s
72 10.992205 3 C s 43 10.145873 2 C s
102 8.592877 4 C px 186 -8.359043 7 C py
Vector 195 Occ=0.000000D+00 E= 1.460544D+00
MO Center= 1.5D-01, -3.2D-01, 2.8D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 21.567791 6 C s 39 16.832648 2 C s
184 -15.686279 7 C s 126 -12.891002 5 C s
68 -12.644835 3 C s 97 12.086628 4 C s
186 -5.983018 7 C py 40 5.869462 2 C px
127 5.634436 5 C px 98 -4.569881 4 C px
Vector 196 Occ=0.000000D+00 E= 1.467525D+00
MO Center= -2.9D-01, 4.6D-01, 6.0D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 28.825083 7 C s 155 -21.953809 6 C s
126 19.882026 5 C s 68 17.304849 3 C s
97 -17.095203 4 C s 43 15.656060 2 C s
101 -15.090697 4 C s 39 -14.559973 2 C s
156 11.772322 6 C px 102 11.682818 4 C px
Vector 197 Occ=0.000000D+00 E= 1.485032D+00
MO Center= 4.4D-01, 1.3D+00, -9.2D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 25.024927 4 C s 68 -19.065804 3 C s
39 16.632548 2 C s 126 -16.074726 5 C s
155 15.021039 6 C s 184 -14.086020 7 C s
156 -6.752016 6 C px 127 6.491690 5 C px
132 -5.202917 5 C py 185 -5.192813 7 C px
Vector 198 Occ=0.000000D+00 E= 1.515251D+00
MO Center= -1.0D-01, 4.3D-01, 4.3D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.185964 5 C s 157 -7.327808 6 C py
213 -5.342121 8 N s 73 -5.115014 3 C px
130 4.616941 5 C s 72 -4.234408 3 C s
127 -3.973487 5 C px 41 3.799842 2 C py
70 3.654667 3 C py 185 -3.276267 7 C px
Vector 199 Occ=0.000000D+00 E= 1.539834D+00
MO Center= 2.4D-01, -6.3D-01, -4.4D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.323451 3 C s 97 -6.233749 4 C s
43 -6.201796 2 C s 102 -5.047104 4 C px
73 -4.643355 3 C px 185 4.505256 7 C px
41 -4.479777 2 C py 132 3.950260 5 C py
101 3.838187 4 C s 190 3.851620 7 C py
Vector 200 Occ=0.000000D+00 E= 1.563032D+00
MO Center= 1.7D-02, -7.6D-01, 7.9D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -12.657245 8 N s 126 12.363010 5 C s
155 -11.531656 6 C s 157 -10.123106 6 C py
97 -9.940698 4 C s 127 -8.812704 5 C px
184 7.521462 7 C s 156 6.932321 6 C px
68 6.217513 3 C s 101 5.362929 4 C s
Vector 201 Occ=0.000000D+00 E= 1.611910D+00
MO Center= -4.1D-01, -1.0D-01, 8.8D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.485283 7 C s 101 -5.385073 4 C s
43 5.204486 2 C s 73 4.060329 3 C px
97 -4.049336 4 C s 156 3.000879 6 C px
213 -2.981787 8 N s 45 2.735331 2 C py
351 -2.607819 15 H s 190 -2.510235 7 C py
Vector 202 Occ=0.000000D+00 E= 1.639042D+00
MO Center= 3.1D-01, -3.8D-01, 6.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.304773 3 C s 102 3.484414 4 C px
132 -3.342841 5 C py 130 -3.047170 5 C s
184 3.021123 7 C s 39 -2.982052 2 C s
43 2.949866 2 C s 73 2.728325 3 C px
97 2.402230 4 C s 215 2.413432 8 N py
Vector 203 Occ=0.000000D+00 E= 1.654780D+00
MO Center= -3.4D-02, -3.6D-01, -2.4D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.118835 4 C s 126 -5.744668 5 C s
68 -5.564491 3 C s 157 5.495574 6 C py
184 -5.429312 7 C s 69 -4.085625 3 C px
127 3.865341 5 C px 98 -3.845148 4 C px
39 3.629680 2 C s 213 3.529942 8 N s
Vector 204 Occ=0.000000D+00 E= 1.706576D+00
MO Center= 1.0D+00, -3.3D-01, -1.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.683365 8 N s 157 5.572184 6 C py
215 5.393313 8 N py 68 4.549590 3 C s
155 -4.461879 6 C s 97 -3.381351 4 C s
214 -3.382991 8 N px 39 -3.063577 2 C s
40 -2.515352 2 C px 72 2.151502 3 C s
Vector 205 Occ=0.000000D+00 E= 1.741391D+00
MO Center= 3.9D-01, -8.3D-01, -8.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.204289 7 C s 156 6.137935 6 C px
155 -4.485670 6 C s 214 -4.238741 8 N px
39 -3.781225 2 C s 242 3.280868 9 O s
271 -3.212243 10 O s 185 2.963063 7 C px
216 2.457341 8 N pz 40 -2.265596 2 C px
Vector 206 Occ=0.000000D+00 E= 1.751760D+00
MO Center= -6.6D-01, 2.0D-01, 4.0D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 6.790618 6 C py 213 5.278143 8 N s
184 -4.748478 7 C s 215 4.749746 8 N py
126 -4.334330 5 C s 72 3.986913 3 C s
156 -3.900927 6 C px 127 3.433157 5 C px
132 -2.649023 5 C py 101 2.565881 4 C s
Vector 207 Occ=0.000000D+00 E= 1.757987D+00
MO Center= -5.0D-02, -3.9D-01, 8.9D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.768250 5 C s 97 -3.342460 4 C s
214 3.118589 8 N px 157 -2.702301 6 C py
242 -2.682256 9 O s 127 -2.436129 5 C px
271 2.337100 10 O s 184 -2.141740 7 C s
216 -2.035012 8 N pz 155 -1.907471 6 C s
Vector 208 Occ=0.000000D+00 E= 1.801855D+00
MO Center= 7.3D-01, -9.4D-01, -1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 16.121718 8 N s 217 -8.776871 8 N s
157 4.887177 6 C py 209 -3.488546 8 N s
126 -3.406692 5 C s 215 2.977532 8 N py
102 2.819633 4 C px 232 -2.824283 8 N dzz
72 2.676525 3 C s 43 2.644312 2 C s
Vector 209 Occ=0.000000D+00 E= 1.863245D+00
MO Center= -1.6D-01, 1.4D+00, 3.1D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.556545 3 C s 98 5.180863 4 C px
97 -4.809004 4 C s 112 4.726871 4 C dxy
69 4.558307 3 C px 83 4.566067 3 C dxy
156 -3.142195 6 C px 43 -2.980936 2 C s
101 2.867095 4 C s 128 -2.700233 5 C py
Vector 210 Occ=0.000000D+00 E= 1.873197D+00
MO Center= 1.5D-02, 4.3D-01, 6.5D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.684005 8 N s 43 1.892583 2 C s
156 1.834263 6 C px 185 1.757068 7 C px
144 1.728514 5 C dyz 97 1.686209 4 C s
217 -1.661626 8 N s 209 -1.572692 8 N s
171 1.557785 6 C dxz 57 -1.531608 2 C dyz
Vector 211 Occ=0.000000D+00 E= 1.883179D+00
MO Center= 1.1D-01, 1.7D-01, 5.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.925303 3 C s 184 4.497385 7 C s
155 -3.501346 6 C s 101 3.081966 4 C s
56 -2.817271 2 C dyy 130 -2.803501 5 C s
132 -2.797012 5 C py 68 2.651596 3 C s
40 -2.351213 2 C px 156 2.358097 6 C px
Vector 212 Occ=0.000000D+00 E= 1.907050D+00
MO Center= -3.4D-01, 3.2D-01, -6.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.053868 4 C s 68 -4.078462 3 C s
127 4.037205 5 C px 126 -4.007643 5 C s
157 3.687887 6 C py 155 3.505876 6 C s
213 -3.359190 8 N s 39 3.006714 2 C s
143 -2.771691 5 C dyy 184 -2.582028 7 C s
Vector 213 Occ=0.000000D+00 E= 1.917833D+00
MO Center= -1.0D+00, 4.0D-01, 1.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.964771 4 C s 68 -8.046584 3 C s
184 -7.304203 7 C s 155 6.690174 6 C s
127 6.571479 5 C px 126 -5.998284 5 C s
39 5.922447 2 C s 40 5.050889 2 C px
56 4.758283 2 C dyy 157 4.687104 6 C py
Vector 214 Occ=0.000000D+00 E= 1.941516D+00
MO Center= -3.6D-01, -5.2D-03, 1.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.120294 6 C s 128 2.060230 5 C py
69 -1.922127 3 C px 198 1.915171 7 C dxx
68 -1.880456 3 C s 98 -1.849166 4 C px
56 -1.750826 2 C dyy 199 1.754872 7 C dxy
156 1.616792 6 C px 97 1.561681 4 C s
Vector 215 Occ=0.000000D+00 E= 1.967936D+00
MO Center= -5.2D-02, -4.7D-01, -6.5D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.009179 7 C s 97 -7.379507 4 C s
155 -7.019455 6 C s 68 6.980576 3 C s
156 6.054106 6 C px 40 -5.783308 2 C px
39 -4.844488 2 C s 185 4.529892 7 C px
127 -3.869444 5 C px 201 3.129956 7 C dyy
Vector 216 Occ=0.000000D+00 E= 2.031280D+00
MO Center= -7.5D-01, 4.9D-01, 1.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -6.883116 7 C s 39 6.438671 2 C s
213 6.147197 8 N s 101 -5.451407 4 C s
43 5.247961 2 C s 156 -5.081823 6 C px
127 4.710284 5 C px 155 4.685868 6 C s
53 -4.522861 2 C dxx 97 3.891923 4 C s
Vector 217 Occ=0.000000D+00 E= 2.066361D+00
MO Center= 8.7D-01, -1.2D+00, -1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.826895 4 C s 157 -2.682015 6 C py
156 -2.474975 6 C px 72 2.443656 3 C s
213 -2.385972 8 N s 128 -2.334601 5 C py
126 2.290584 5 C s 43 -2.212469 2 C s
184 -2.166953 7 C s 142 -1.683142 5 C dxz
Vector 218 Occ=0.000000D+00 E= 2.120088D+00
MO Center= -1.3D-01, 4.2D-01, 9.9D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.747494 3 C s 213 6.061257 8 N s
102 5.618486 4 C px 199 5.235809 7 C dxy
170 4.930222 6 C dxy 130 -4.815284 5 C s
331 4.812997 13 H s 85 -4.732357 3 C dyy
351 -4.636921 15 H s 64 -4.565362 3 C s
Vector 219 Occ=0.000000D+00 E= 2.167058D+00
MO Center= 2.6D-01, -4.2D-01, -3.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 6.630780 4 C dxy 341 -6.575372 14 H s
83 6.189081 3 C dxy 331 6.219155 13 H s
10 -5.346958 1 O s 140 -5.110552 5 C dxx
114 5.050190 4 C dyy 85 -4.735341 3 C dyy
351 4.664807 15 H s 199 -4.530809 7 C dxy
Vector 220 Occ=0.000000D+00 E= 2.193157D+00
MO Center= 8.7D-01, -1.4D+00, -1.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.566435 8 N s 72 -3.134070 3 C s
232 -3.046814 8 N dzz 130 2.978407 5 C s
43 -2.900526 2 C s 73 -2.714738 3 C px
230 -2.576289 8 N dyy 101 2.531093 4 C s
102 -2.486868 4 C px 209 -2.482947 8 N s
Vector 221 Occ=0.000000D+00 E= 2.252409D+00
MO Center= -1.5D+00, 2.8D-01, 2.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.119034 3 C s 321 -5.921376 12 H s
10 5.433945 1 O s 43 5.437523 2 C s
130 -5.348280 5 C s 73 5.264634 3 C px
39 -4.603769 2 C s 102 4.540836 4 C px
101 -4.355771 4 C s 12 4.159159 1 O py
Vector 222 Occ=0.000000D+00 E= 2.272452D+00
MO Center= 1.2D+00, 4.4D-01, -1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 11.148259 11 O s 72 -7.751176 3 C s
361 -7.141994 16 H s 68 5.928682 3 C s
302 5.268763 11 O py 130 5.079026 5 C s
213 -5.076184 8 N s 39 -4.888137 2 C s
132 4.907590 5 C py 155 -4.430452 6 C s
Vector 223 Occ=0.000000D+00 E= 2.304731D+00
MO Center= 4.5D-01, -4.8D-02, -8.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 -4.763069 11 O s 127 4.464438 5 C px
170 3.944994 6 C dxy 155 3.879925 6 C s
72 3.202106 3 C s 101 3.188498 4 C s
199 2.834105 7 C dxy 301 2.733119 11 O px
97 2.579008 4 C s 43 -2.326851 2 C s
Vector 224 Occ=0.000000D+00 E= 2.349672D+00
MO Center= -6.4D-01, 6.0D-01, 9.5D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.621780 1 O s 300 -8.343086 11 O s
97 5.201005 4 C s 53 -5.086782 2 C dxx
184 -4.959643 7 C s 140 4.831531 5 C dxx
127 4.780104 5 C px 155 4.748249 6 C s
40 4.719232 2 C px 68 -4.494215 3 C s
Vector 225 Occ=0.000000D+00 E= 2.397520D+00
MO Center= -6.6D-01, 6.1D-01, 1.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.931460 1 O s 101 -7.649503 4 C s
126 7.217813 5 C s 43 6.392908 2 C s
157 -5.214030 6 C py 213 -5.097493 8 N s
53 -4.772594 2 C dxx 127 -4.545140 5 C px
140 -4.002860 5 C dxx 300 3.948188 11 O s
Vector 226 Occ=0.000000D+00 E= 2.430714D+00
MO Center= 1.4D+00, -1.8D+00, -3.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.378190 9 O s 217 6.118989 8 N s
213 -5.479346 8 N s 271 4.708518 10 O s
155 -3.353026 6 C s 243 -3.350255 9 O px
72 -2.721255 3 C s 215 2.711795 8 N py
214 -2.558430 8 N px 245 2.188013 9 O pz
Vector 227 Occ=0.000000D+00 E= 2.438066D+00
MO Center= -2.5D-01, -3.9D-01, 1.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.842346 3 C s 83 5.806145 3 C dxy
112 5.818056 4 C dxy 331 5.380463 13 H s
271 4.868266 10 O s 341 -4.789189 14 H s
97 -4.737742 4 C s 126 4.448622 5 C s
242 -4.294823 9 O s 72 4.225015 3 C s
Vector 228 Occ=0.000000D+00 E= 2.460164D+00
MO Center= 1.1D-01, -8.7D-02, 2.4D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -8.518165 3 C s 39 7.994670 2 C s
130 6.315799 5 C s 83 -6.194232 3 C dxy
112 -5.937346 4 C dxy 68 -5.666653 3 C s
199 5.642463 7 C dxy 97 5.259924 4 C s
126 -5.282216 5 C s 170 4.908922 6 C dxy
Vector 229 Occ=0.000000D+00 E= 2.468514D+00
MO Center= 5.9D-01, 6.6D-01, -2.9D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 -6.913436 11 O s 97 6.646608 4 C s
68 -5.462827 3 C s 341 4.512019 14 H s
127 4.388857 5 C px 112 -4.245167 4 C dxy
331 -4.237267 13 H s 141 -4.036002 5 C dxy
83 -3.967293 3 C dxy 114 -3.963055 4 C dyy
Vector 230 Occ=0.000000D+00 E= 2.509404D+00
MO Center= 3.3D-01, -4.3D-01, -2.4D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.858848 4 C s 72 6.361018 3 C s
43 -6.080871 2 C s 130 -4.177085 5 C s
45 -3.768968 2 C py 271 3.526226 10 O s
132 -3.367129 5 C py 159 -3.210812 6 C s
199 -3.111480 7 C dxy 242 -2.998008 9 O s
Vector 231 Occ=0.000000D+00 E= 2.526034D+00
MO Center= -3.7D-01, 5.6D-01, 8.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.415184 3 C s 101 5.218095 4 C s
43 -3.818349 2 C s 130 -3.623508 5 C s
199 -3.194234 7 C dxy 132 -2.923701 5 C py
170 -2.706572 6 C dxy 45 -2.669199 2 C py
351 2.451183 15 H s 159 -2.383663 6 C s
Vector 232 Occ=0.000000D+00 E= 2.601671D+00
MO Center= 1.1D+00, -1.7D+00, -2.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.146083 8 N s 300 -3.842483 11 O s
157 3.495953 6 C py 155 3.442368 6 C s
126 -3.136175 5 C s 127 2.932113 5 C px
169 -2.902421 6 C dxx 228 2.772340 8 N dxy
184 -2.605666 7 C s 275 -2.606010 10 O s
Vector 233 Occ=0.000000D+00 E= 2.658846D+00
MO Center= -2.3D+00, 9.3D-01, 3.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.551702 3 C s 72 -3.420242 3 C s
39 3.048995 2 C s 14 -2.986495 1 O s
130 2.928007 5 C s 199 -2.433830 7 C dxy
351 2.151399 15 H s 44 -2.132159 2 C px
11 -2.022469 1 O px 56 -2.015075 2 C dyy
Vector 234 Occ=0.000000D+00 E= 2.684594D+00
MO Center= 1.2D+00, 9.1D-01, -1.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.632436 5 C s 185 -2.895530 7 C px
156 -2.879846 6 C px 128 -2.777145 5 C py
157 -2.559310 6 C py 97 2.304239 4 C s
304 -2.229513 11 O s 141 2.182884 5 C dxy
184 -2.157411 7 C s 131 2.134353 5 C px
Vector 235 Occ=0.000000D+00 E= 2.710053D+00
MO Center= -7.8D-01, 1.5D+00, 1.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.257927 3 C s 67 1.107005 3 C pz
184 1.071459 7 C s 97 -1.058392 4 C s
155 -0.885801 6 C s 63 -0.815568 3 C pz
96 0.782285 4 C pz 39 -0.722343 2 C s
38 -0.697330 2 C pz 351 0.688916 15 H s
Vector 236 Occ=0.000000D+00 E= 2.738588D+00
MO Center= -6.5D-01, 1.2D+00, 1.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.422964 5 C s 213 -1.399278 8 N s
157 -1.126073 6 C py 96 1.082754 4 C pz
185 -0.898656 7 C px 39 -0.857937 2 C s
38 -0.826916 2 C pz 67 -0.828759 3 C pz
72 0.816686 3 C s 92 -0.773711 4 C pz
Vector 237 Occ=0.000000D+00 E= 2.782320D+00
MO Center= 1.3D-01, 3.5D-01, -1.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.068992 8 N s 72 1.819768 3 C s
213 1.814947 8 N s 246 -1.647645 9 O s
125 1.384237 5 C pz 130 -1.254552 5 C s
300 -1.215916 11 O s 160 -1.058478 6 C px
183 -1.050400 7 C pz 121 -0.956445 5 C pz
Vector 238 Occ=0.000000D+00 E= 2.804824D+00
MO Center= -4.1D-01, 5.2D-01, 6.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.768412 3 C s 101 3.261429 4 C s
130 -2.865076 5 C s 132 -2.514886 5 C py
331 2.343208 13 H s 341 2.049580 14 H s
300 -1.753906 11 O s 40 -1.684824 2 C px
159 -1.673573 6 C s 68 1.659041 3 C s
Vector 239 Occ=0.000000D+00 E= 2.838766D+00
MO Center= -2.5D-01, 1.5D+00, 4.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.179766 5 C s 341 -3.630550 14 H s
184 -3.611513 7 C s 40 3.482312 2 C px
331 -3.311539 13 H s 127 -3.198559 5 C px
39 3.099498 2 C s 155 -2.834624 6 C s
128 -2.541914 5 C py 68 -2.418202 3 C s
Vector 240 Occ=0.000000D+00 E= 2.916001D+00
MO Center= -4.5D-01, 9.6D-01, 6.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.562264 3 C s 101 2.523406 4 C s
184 2.239308 7 C s 126 -1.900503 5 C s
43 -1.700110 2 C s 39 -1.471308 2 C s
132 -1.471098 5 C py 156 1.426310 6 C px
130 -1.375216 5 C s 218 -1.368288 8 N px
Vector 241 Occ=0.000000D+00 E= 2.935366D+00
MO Center= -7.9D-01, 1.4D-01, 1.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.090960 7 C s 186 5.482559 7 C py
155 -5.167706 6 C s 97 4.524715 4 C s
157 -4.542156 6 C py 351 4.504771 15 H s
68 -3.657892 3 C s 213 -3.428700 8 N s
275 -2.936639 10 O s 331 -2.932601 13 H s
Vector 242 Occ=0.000000D+00 E= 2.999521D+00
MO Center= -4.7D-01, 7.5D-01, 8.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.521533 8 N s 213 2.089484 8 N s
246 -2.096660 9 O s 275 -1.655618 10 O s
155 -1.578270 6 C s 72 1.547067 3 C s
130 -1.356946 5 C s 39 1.093729 2 C s
159 -1.042243 6 C s 300 -0.850262 11 O s
Vector 243 Occ=0.000000D+00 E= 3.012261D+00
MO Center= -3.7D-01, 8.3D-01, 5.9D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.164006 8 N s 101 -0.850760 4 C s
125 0.832454 5 C pz 213 0.778242 8 N s
86 -0.747820 3 C dyz 96 -0.720608 4 C pz
72 -0.656206 3 C s 275 -0.644609 10 O s
46 -0.625602 2 C pz 67 0.626384 3 C pz
Vector 244 Occ=0.000000D+00 E= 3.036228D+00
MO Center= -3.1D-01, 8.1D-01, 4.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.554911 5 C s 217 -1.496019 8 N s
72 1.482481 3 C s 213 -1.415003 8 N s
157 -1.112920 6 C py 101 1.083201 4 C s
246 0.985352 9 O s 127 -0.952689 5 C px
130 -0.939449 5 C s 132 -0.943488 5 C py
Vector 245 Occ=0.000000D+00 E= 3.088095D+00
MO Center= -1.2D+00, 7.5D-01, 1.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.867172 1 O s 300 6.015284 11 O s
126 4.699785 5 C s 157 -3.927743 6 C py
14 -3.527554 1 O s 101 -3.382262 4 C s
213 -3.352028 8 N s 43 3.167514 2 C s
127 -3.143450 5 C px 155 -2.955214 6 C s
Vector 246 Occ=0.000000D+00 E= 3.148035D+00
MO Center= 9.2D-01, -1.3D+00, -2.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.928485 8 N s 246 -7.947494 9 O s
242 7.779202 9 O s 271 4.915479 10 O s
275 -4.227101 10 O s 161 3.395194 6 C py
155 3.049222 6 C s 160 -2.778325 6 C px
351 -2.365575 15 H s 157 2.341397 6 C py
Vector 247 Occ=0.000000D+00 E= 3.165449D+00
MO Center= -3.7D-01, 1.1D+00, 7.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 2.940434 11 O s 246 -2.731121 9 O s
217 2.555956 8 N s 68 -2.219642 3 C s
155 -2.021026 6 C s 242 1.936543 9 O s
10 1.875865 1 O s 97 -1.596631 4 C s
40 1.384043 2 C px 218 1.286687 8 N px
Vector 248 Occ=0.000000D+00 E= 3.171667D+00
MO Center= 6.2D-01, -6.5D-01, -6.4D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.211415 10 O s 246 -8.064643 9 O s
97 7.788061 4 C s 271 -6.997334 10 O s
300 -6.777744 11 O s 242 6.601861 9 O s
155 5.735103 6 C s 184 -5.752861 7 C s
68 -5.314714 3 C s 218 4.528421 8 N px
Vector 249 Occ=0.000000D+00 E= 3.179372D+00
MO Center= 1.3D-01, -3.0D-01, 1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.342962 7 C s 275 8.448802 10 O s
300 8.436284 11 O s 68 8.278073 3 C s
97 -7.866256 4 C s 271 -7.291546 10 O s
155 -7.015033 6 C s 10 -5.325604 1 O s
72 -4.828014 3 C s 127 -4.695678 5 C px
Vector 250 Occ=0.000000D+00 E= 3.213660D+00
MO Center= -1.7D-01, 5.5D-01, -5.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.985675 9 O s 242 -5.472666 9 O s
10 4.804208 1 O s 300 3.503059 11 O s
275 -3.472723 10 O s 217 -3.355971 8 N s
218 -3.181261 8 N px 126 3.049466 5 C s
43 2.652839 2 C s 341 -2.358894 14 H s
Vector 251 Occ=0.000000D+00 E= 3.215404D+00
MO Center= -5.8D-01, 6.2D-01, 9.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.517355 10 O s 246 -3.909394 9 O s
126 -2.533816 5 C s 300 -2.494219 11 O s
218 2.447960 8 N px 271 -2.381496 10 O s
242 2.243170 9 O s 220 -1.702423 8 N pz
127 1.663077 5 C px 72 -1.543848 3 C s
Vector 252 Occ=0.000000D+00 E= 3.242652D+00
MO Center= -4.6D-01, 2.7D-01, 7.5D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.449468 3 C s 130 -5.955485 5 C s
102 4.975880 4 C px 73 4.051164 3 C px
132 -4.006422 5 C py 43 3.413452 2 C s
103 -2.953311 4 C py 44 -2.648606 2 C px
159 -2.355675 6 C s 14 -2.131639 1 O s
Vector 253 Occ=0.000000D+00 E= 3.243496D+00
MO Center= -3.9D-01, 1.0D+00, 6.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.518787 3 C s 184 2.096883 7 C s
130 -1.776249 5 C s 97 -1.756243 4 C s
155 -1.557936 6 C s 43 1.526134 2 C s
102 1.497929 4 C px 73 1.414707 3 C px
103 -1.389039 4 C py 101 -1.168821 4 C s
Vector 254 Occ=0.000000D+00 E= 3.258291D+00
MO Center= 1.4D-01, 8.0D-01, 3.3D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.896504 3 C s 300 4.109717 11 O s
101 3.913491 4 C s 97 -3.631403 4 C s
155 -3.593142 6 C s 43 -3.400427 2 C s
184 2.949516 7 C s 40 -2.872279 2 C px
103 2.701002 4 C py 74 -2.473564 3 C py
Vector 255 Occ=0.000000D+00 E= 3.269086D+00
MO Center= -2.1D-01, 6.7D-01, 3.4D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.839778 6 C s 97 -1.975891 4 C s
242 1.779143 9 O s 184 1.768601 7 C s
68 -1.171610 3 C s 128 1.123386 5 C py
72 1.084456 3 C s 213 -1.062108 8 N s
41 0.994127 2 C py 331 0.882416 13 H s
Vector 256 Occ=0.000000D+00 E= 3.292504D+00
MO Center= -4.6D-01, 5.7D-01, 8.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.159586 4 C s 155 -4.688565 6 C s
101 -4.356677 4 C s 217 4.219724 8 N s
184 -3.266744 7 C s 68 3.175685 3 C s
275 -3.090053 10 O s 43 2.992918 2 C s
72 -2.982483 3 C s 271 2.698728 10 O s
Vector 257 Occ=0.000000D+00 E= 3.296451D+00
MO Center= -4.2D-01, 1.3D+00, 6.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.491035 7 C s 10 -5.559624 1 O s
40 -4.050928 2 C px 39 -3.932384 2 C s
97 -3.797052 4 C s 217 -3.085452 8 N s
300 -2.986888 11 O s 331 2.833212 13 H s
128 2.570564 5 C py 242 -2.509477 9 O s
Vector 258 Occ=0.000000D+00 E= 3.312035D+00
MO Center= -7.3D-01, 4.7D-01, 1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.749460 3 C s 97 -4.559888 4 C s
101 4.320057 4 C s 126 4.136064 5 C s
155 4.095342 6 C s 184 -3.995046 7 C s
99 3.705251 4 C py 132 -3.545233 5 C py
130 -3.432534 5 C s 300 2.699774 11 O s
Vector 259 Occ=0.000000D+00 E= 3.328174D+00
MO Center= -4.2D-01, 7.8D-01, 6.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.350151 1 O s 39 2.353919 2 C s
72 2.284552 3 C s 40 2.259648 2 C px
157 -2.254334 6 C py 271 2.138630 10 O s
214 1.865295 8 N px 127 -1.783520 5 C px
130 -1.769671 5 C s 156 -1.602488 6 C px
Vector 260 Occ=0.000000D+00 E= 3.356222D+00
MO Center= -9.9D-01, 1.1D+00, 1.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.194466 2 C s 184 -5.168124 7 C s
10 4.376570 1 O s 126 -4.277415 5 C s
186 -3.559852 7 C py 155 3.324178 6 C s
351 -3.076760 15 H s 72 -2.911728 3 C s
157 2.708166 6 C py 40 2.561520 2 C px
Vector 261 Occ=0.000000D+00 E= 3.383116D+00
MO Center= -1.9D-01, 7.1D-01, 4.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.909760 3 C s 101 7.954646 4 C s
130 -6.248556 5 C s 43 -5.169142 2 C s
132 -5.021458 5 C py 159 -4.438812 6 C s
45 -3.932271 2 C py 160 -3.346475 6 C px
189 3.340325 7 C px 188 -3.321785 7 C s
Vector 262 Occ=0.000000D+00 E= 3.398408D+00
MO Center= 1.3D-01, 3.0D-01, -1.1D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.420520 5 C s 39 -5.050318 2 C s
72 -4.299325 3 C s 217 -4.108880 8 N s
68 3.991973 3 C s 97 -4.000158 4 C s
186 3.423173 7 C py 130 3.275916 5 C s
157 -3.270569 6 C py 132 3.237282 5 C py
Vector 263 Occ=0.000000D+00 E= 3.428907D+00
MO Center= -6.8D-01, 6.3D-01, 8.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.584072 2 C s 127 6.018741 5 C px
155 5.942542 6 C s 68 -5.389080 3 C s
184 -5.192384 7 C s 97 4.516735 4 C s
157 3.950284 6 C py 300 -3.743189 11 O s
126 -3.254707 5 C s 156 -3.181754 6 C px
Vector 264 Occ=0.000000D+00 E= 3.450829D+00
MO Center= -1.3D-01, 1.1D+00, 4.3D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.979241 4 C s 115 -0.948502 4 C dyz
68 -0.863892 3 C s 144 -0.851207 5 C dyz
84 -0.838975 3 C dxz 100 0.815851 4 C pz
109 0.802722 4 C dyz 78 0.776746 3 C dxz
138 0.770971 5 C dyz 202 0.754919 7 C dyz
Vector 265 Occ=0.000000D+00 E= 3.468332D+00
MO Center= -5.7D-01, 5.9D-01, 9.4D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -4.774878 4 C s 68 4.427204 3 C s
155 -4.030036 6 C s 126 3.941186 5 C s
184 3.931426 7 C s 39 -3.834691 2 C s
127 -3.001780 5 C px 217 -2.672180 8 N s
99 2.601470 4 C py 271 -2.409604 10 O s
Vector 266 Occ=0.000000D+00 E= 3.476332D+00
MO Center= -3.3D-01, 7.4D-01, 5.9D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.250240 2 C s 184 -2.999509 7 C s
101 2.022108 4 C s 72 1.949240 3 C s
68 -1.663830 3 C s 155 1.585854 6 C s
10 -1.526920 1 O s 300 -1.488888 11 O s
271 1.422408 10 O s 242 -1.304012 9 O s
Vector 267 Occ=0.000000D+00 E= 3.484665D+00
MO Center= -2.3D-01, 6.4D-01, 2.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.092816 3 C s 97 -11.042904 4 C s
39 -10.852012 2 C s 126 10.310185 5 C s
155 -8.949718 6 C s 184 7.589171 7 C s
40 -5.042074 2 C px 70 -4.974556 3 C py
99 4.318846 4 C py 186 4.167090 7 C py
Vector 268 Occ=0.000000D+00 E= 3.491037D+00
MO Center= -6.0D-01, 6.2D-01, 9.6D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.920280 2 C s 68 -4.606588 3 C s
184 -3.962149 7 C s 97 3.898030 4 C s
155 3.156042 6 C s 126 -2.990273 5 C s
40 2.424073 2 C px 70 2.142629 3 C py
186 -1.702907 7 C py 10 1.665566 1 O s
Vector 269 Occ=0.000000D+00 E= 3.503799D+00
MO Center= -4.3D-01, 6.2D-01, 6.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.363367 2 C s 68 -14.617344 3 C s
126 -12.637004 5 C s 184 -11.824737 7 C s
97 11.704889 4 C s 155 11.273208 6 C s
186 -6.258638 7 C py 40 6.159121 2 C px
70 5.990487 3 C py 157 4.840547 6 C py
Vector 270 Occ=0.000000D+00 E= 3.565480D+00
MO Center= -1.8D-01, 7.1D-01, 3.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.341081 2 C s 68 -4.654813 3 C s
184 -2.784124 7 C s 70 2.669617 3 C py
40 2.612827 2 C px 72 2.469120 3 C s
128 2.311669 5 C py 93 -2.054043 4 C s
141 -2.007950 5 C dxy 102 1.742799 4 C px
Vector 271 Occ=0.000000D+00 E= 3.599424D+00
MO Center= -3.4D-01, 6.3D-01, 6.5D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.405734 5 C s 97 -4.798615 4 C s
155 -3.986175 6 C s 157 -2.198009 6 C py
68 2.183266 3 C s 186 2.121928 7 C py
198 -2.023540 7 C dxx 127 -1.803779 5 C px
142 -1.727297 5 C dxz 56 1.711435 2 C dyy
Vector 272 Occ=0.000000D+00 E= 3.615271D+00
MO Center= -4.4D-01, 1.1D+00, 8.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.486243 5 C s 155 -4.311418 6 C s
184 3.870433 7 C s 97 -3.447801 4 C s
39 -2.876925 2 C s 68 2.628070 3 C s
127 -2.085033 5 C px 331 1.994349 13 H s
99 1.971325 4 C py 341 -1.877386 14 H s
Vector 273 Occ=0.000000D+00 E= 3.629854D+00
MO Center= -4.1D-01, 6.6D-01, 8.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.341302 6 C s 126 -3.552041 5 C s
184 -3.549633 7 C s 156 -3.457456 6 C px
185 -3.400469 7 C px 331 -3.139118 13 H s
114 -3.059466 4 C dyy 85 2.994557 3 C dyy
341 2.714102 14 H s 97 2.437209 4 C s
Vector 274 Occ=0.000000D+00 E= 3.641296D+00
MO Center= -3.8D-01, 1.4D+00, 6.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.599550 6 C s 184 -6.555238 7 C s
126 -6.026954 5 C s 97 5.878107 4 C s
99 -4.727286 4 C py 39 4.519542 2 C s
40 4.301589 2 C px 68 -4.277348 3 C s
127 4.114780 5 C px 70 3.987634 3 C py
Vector 275 Occ=0.000000D+00 E= 3.684765D+00
MO Center= -6.3D-01, 5.8D-01, 1.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.733852 5 C s 157 -5.413193 6 C py
127 -4.880945 5 C px 97 -4.135159 4 C s
155 -3.946462 6 C s 300 3.163729 11 O s
54 -3.075994 2 C dxy 217 -2.602447 8 N s
213 -2.373488 8 N s 141 2.321411 5 C dxy
Vector 276 Occ=0.000000D+00 E= 3.695895D+00
MO Center= -1.2D+00, 1.4D+00, 1.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.840863 6 C s 127 1.189957 5 C px
126 -1.017299 5 C s 326 0.921792 12 H pz
54 0.914732 2 C dxy 184 -0.896964 7 C s
300 -0.877092 11 O s 160 -0.834375 6 C px
57 0.826095 2 C dyz 97 0.793604 4 C s
Vector 277 Occ=0.000000D+00 E= 3.741574D+00
MO Center= 3.9D-01, 1.2D+00, -3.0D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.607193 6 C s 39 1.370435 2 C s
144 1.336357 5 C dyz 184 -1.332275 7 C s
57 -1.265532 2 C dyz 126 -1.261195 5 C s
68 -1.170505 3 C s 97 1.051734 4 C s
275 -1.013924 10 O s 171 0.973683 6 C dxz
Vector 278 Occ=0.000000D+00 E= 3.747713D+00
MO Center= 2.3D-01, -3.2D-01, -3.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.355207 3 C s 102 3.027007 4 C px
54 -2.750462 2 C dxy 132 -2.457024 5 C py
130 -2.262634 5 C s 69 -2.032220 3 C px
41 -1.837483 2 C py 111 1.782118 4 C dxx
43 1.746747 2 C s 218 -1.720843 8 N px
Vector 279 Occ=0.000000D+00 E= 3.824835D+00
MO Center= -1.9D-01, 3.8D-01, 2.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.349272 6 C s 126 -16.047592 5 C s
39 15.808831 2 C s 184 -15.363615 7 C s
97 13.429115 4 C s 68 -13.239394 3 C s
40 5.771679 2 C px 70 5.382716 3 C py
99 -5.373826 4 C py 127 5.181318 5 C px
Vector 280 Occ=0.000000D+00 E= 3.839502D+00
MO Center= -3.5D-01, 2.6D+00, 7.5D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -0.833455 5 C s 275 -0.819582 10 O s
346 0.820422 14 H pz 155 0.798285 6 C s
39 0.779273 2 C s 336 0.777812 13 H pz
349 -0.682401 14 H pz 68 -0.673301 3 C s
339 -0.640958 13 H pz 184 -0.628169 7 C s
Vector 281 Occ=0.000000D+00 E= 3.850496D+00
MO Center= -2.2D-02, 4.8D-01, 1.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -12.825658 6 C s 126 12.688462 5 C s
39 -11.346442 2 C s 184 10.625270 7 C s
68 10.453053 3 C s 97 -10.042831 4 C s
127 -6.287446 5 C px 157 -5.523639 6 C py
112 -5.036327 4 C dxy 40 -4.823051 2 C px
Vector 282 Occ=0.000000D+00 E= 3.886328D+00
MO Center= -7.6D-01, 2.0D+00, 1.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.880983 2 C s 101 -0.873912 4 C s
336 0.795899 13 H pz 86 0.763639 3 C dyz
155 -0.753101 6 C s 339 -0.742836 13 H pz
346 -0.657780 14 H pz 349 0.626741 14 H pz
126 0.601354 5 C s 80 -0.580267 3 C dyz
Vector 283 Occ=0.000000D+00 E= 3.900130D+00
MO Center= -2.0D-01, 4.1D-01, 5.0D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.733822 5 C s 83 -2.951250 3 C dxy
101 -2.865043 4 C s 155 -2.660284 6 C s
112 -2.615917 4 C dxy 39 -2.529502 2 C s
43 2.283496 2 C s 199 2.069857 7 C dxy
72 -1.923138 3 C s 300 1.912736 11 O s
Vector 284 Occ=0.000000D+00 E= 3.907605D+00
MO Center= -1.5D-01, 5.8D-01, 6.5D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.474991 4 C s 43 -2.901250 2 C s
83 2.515728 3 C dxy 72 1.966836 3 C s
112 1.904441 4 C dxy 126 -1.911636 5 C s
199 -1.893410 7 C dxy 45 -1.664909 2 C py
300 -1.571884 11 O s 56 -1.449208 2 C dyy
Vector 285 Occ=0.000000D+00 E= 3.916002D+00
MO Center= -1.7D+00, 1.2D+00, 2.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.674500 3 C s 101 5.974603 4 C s
130 -5.310409 5 C s 132 -3.844628 5 C py
43 -3.644600 2 C s 159 -3.563038 6 C s
184 3.197395 7 C s 10 -2.575560 1 O s
188 -2.494262 7 C s 68 -2.446804 3 C s
Vector 286 Occ=0.000000D+00 E= 3.961096D+00
MO Center= -1.0D+00, 9.3D-01, 1.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.895935 3 C s 184 5.553639 7 C s
39 -5.060230 2 C s 97 -4.529405 4 C s
155 -4.421544 6 C s 64 -4.216019 3 C s
331 3.494394 13 H s 82 -2.877273 3 C dxx
70 -2.786945 3 C py 85 -2.714296 3 C dyy
Vector 287 Occ=0.000000D+00 E= 3.975183D+00
MO Center= -4.4D-01, 9.3D-01, 7.5D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.346081 7 C s 97 -4.476571 4 C s
341 -3.485745 14 H s 180 -3.322982 7 C s
351 3.073027 15 H s 155 -2.874021 6 C s
112 2.844653 4 C dxy 93 2.799490 4 C s
114 2.660534 4 C dyy 201 -2.642421 7 C dyy
Vector 288 Occ=0.000000D+00 E= 4.013302D+00
MO Center= -3.2D-01, 8.8D-01, 6.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.067895 5 C s 155 -6.873317 6 C s
72 3.472659 3 C s 97 -3.429102 4 C s
83 3.410725 3 C dxy 68 2.976522 3 C s
331 2.900134 13 H s 157 -2.575057 6 C py
53 2.275651 2 C dxx 127 -2.244791 5 C px
Vector 289 Occ=0.000000D+00 E= 4.036946D+00
MO Center= -2.4D-01, 6.7D-01, 4.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.224428 4 C s 68 -6.013619 3 C s
126 -4.795486 5 C s 43 4.667178 2 C s
351 4.030410 15 H s 341 3.823499 14 H s
101 -3.597079 4 C s 114 -3.509279 4 C dyy
331 -3.458137 13 H s 199 -3.435807 7 C dxy
Vector 290 Occ=0.000000D+00 E= 4.073232D+00
MO Center= -1.2D+00, 6.6D-01, 1.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -4.539599 4 C s 43 4.497050 2 C s
73 3.362087 3 C px 155 3.227856 6 C s
39 -2.387497 2 C s 45 2.209297 2 C py
102 2.033939 4 C px 130 -1.715367 5 C s
184 1.684737 7 C s 170 -1.670834 6 C dxy
Vector 291 Occ=0.000000D+00 E= 4.118472D+00
MO Center= -3.4D-01, 1.2D+00, 6.7D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -8.729490 3 C s 39 8.314696 2 C s
184 -3.706860 7 C s 35 -3.103726 2 C s
72 3.002065 3 C s 40 2.831425 2 C px
97 2.388588 4 C s 83 2.274144 3 C dxy
56 -2.142050 2 C dyy 70 2.088400 3 C py
Vector 292 Occ=0.000000D+00 E= 4.144098D+00
MO Center= 8.1D-01, 9.0D-01, -7.1D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.856561 3 C s 130 -4.971679 5 C s
102 4.797221 4 C px 68 4.510887 3 C s
43 4.302527 2 C s 73 3.662983 3 C px
97 -3.279983 4 C s 132 -2.962905 5 C py
101 -2.932437 4 C s 70 -2.844377 3 C py
Vector 293 Occ=0.000000D+00 E= 4.149197D+00
MO Center= 1.9D-01, 1.0D+00, -7.4D-04, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -7.285676 4 C s 68 6.953421 3 C s
101 -5.749493 4 C s 43 5.038796 2 C s
39 -4.573210 2 C s 184 4.510322 7 C s
64 -4.400697 3 C s 93 3.798137 4 C s
126 3.688014 5 C s 180 -3.674939 7 C s
Vector 294 Occ=0.000000D+00 E= 4.190864D+00
MO Center= -2.4D-01, 5.6D-01, 5.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.789097 4 C s 43 6.110575 2 C s
101 -5.965893 4 C s 112 5.062446 4 C dxy
126 -4.671563 5 C s 155 -3.943293 6 C s
341 -3.799180 14 H s 184 3.777649 7 C s
73 3.698562 3 C px 83 3.568258 3 C dxy
Vector 295 Occ=0.000000D+00 E= 4.209808D+00
MO Center= -9.3D-01, 2.0D+00, 1.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -6.387895 6 C s 98 6.106178 4 C px
69 5.460494 3 C px 97 -5.059176 4 C s
128 -4.694048 5 C py 68 4.366112 3 C s
10 -3.368454 1 O s 126 3.051602 5 C s
72 2.836465 3 C s 101 2.777762 4 C s
Vector 296 Occ=0.000000D+00 E= 4.227432D+00
MO Center= -6.9D-01, 1.3D+00, 1.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.785739 7 C s 41 5.272992 2 C py
69 4.283631 3 C px 98 3.898541 4 C px
300 3.050270 11 O s 39 -2.923652 2 C s
127 -2.793569 5 C px 186 2.526926 7 C py
155 -2.226417 6 C s 185 -2.179488 7 C px
Vector 297 Occ=0.000000D+00 E= 4.299227D+00
MO Center= -6.3D-02, -1.5D-01, 1.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.554988 2 C dyy 127 3.473089 5 C px
97 2.907774 4 C s 156 -2.894852 6 C px
199 2.551303 7 C dxy 126 -2.229070 5 C s
155 2.158426 6 C s 35 2.134214 2 C s
39 -2.112767 2 C s 198 -2.115851 7 C dxx
Vector 298 Occ=0.000000D+00 E= 4.391184D+00
MO Center= -4.6D-01, -6.6D-01, 7.5D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 7.950913 6 C px 185 7.673191 7 C px
128 6.951423 5 C py 41 -6.469828 2 C py
72 5.217107 3 C s 130 -4.263695 5 C s
155 -4.054861 6 C s 69 -4.015625 3 C px
98 -3.804493 4 C px 102 3.540200 4 C px
Vector 299 Occ=0.000000D+00 E= 4.485887D+00
MO Center= -1.8D-01, 5.6D-01, 2.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 -6.674057 5 C dyy 170 6.597150 6 C dxy
56 6.488157 2 C dyy 199 5.783787 7 C dxy
126 5.732836 5 C s 64 -5.614243 3 C s
93 5.634472 4 C s 169 5.500336 6 C dxx
39 -5.294918 2 C s 111 5.281538 4 C dxx
Vector 300 Occ=0.000000D+00 E= 4.542542D+00
MO Center= -3.8D-01, 3.9D-01, 5.8D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.235631 7 C s 331 4.460289 13 H s
199 4.397924 7 C dxy 351 -4.351018 15 H s
39 -3.705065 2 C s 126 3.604659 5 C s
97 -3.069296 4 C s 170 3.055549 6 C dxy
85 -2.798267 3 C dyy 83 2.779511 3 C dxy
Vector 301 Occ=0.000000D+00 E= 4.625398D+00
MO Center= 4.2D-01, -2.9D-01, -6.4D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.342354 4 C dxy 97 3.311245 4 C s
213 2.889171 8 N s 341 -2.287037 14 H s
169 -2.229536 6 C dxx 143 2.205038 5 C dyy
180 2.192242 7 C s 184 -2.196355 7 C s
198 1.975953 7 C dxx 73 -1.676828 3 C px
Vector 302 Occ=0.000000D+00 E= 4.695071D+00
MO Center= -6.9D-02, 4.1D-01, 5.9D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.197577 4 C s 184 -3.360012 7 C s
68 -3.254616 3 C s 127 3.233986 5 C px
341 -3.165774 14 H s 331 2.808210 13 H s
112 2.750867 4 C dxy 155 2.691616 6 C s
114 2.637924 4 C dyy 40 2.619384 2 C px
Vector 303 Occ=0.000000D+00 E= 4.758845D+00
MO Center= 3.4D-01, -7.1D-01, -5.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -4.040356 8 N s 126 3.931542 5 C s
184 3.728009 7 C s 157 -3.027556 6 C py
97 -2.614873 4 C s 39 -2.380819 2 C s
68 1.944445 3 C s 186 1.952258 7 C py
127 -1.914509 5 C px 199 1.683414 7 C dxy
Vector 304 Occ=0.000000D+00 E= 4.783649D+00
MO Center= 9.0D-01, -1.7D+00, -1.4D-01, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.089855 7 C s 156 3.068769 6 C px
126 -2.380593 5 C s 128 1.905417 5 C py
39 -1.799990 2 C s 185 1.779098 7 C px
225 1.620827 8 N dyz 231 -1.525877 8 N dyz
40 -1.315102 2 C px 157 1.226933 6 C py
Vector 305 Occ=0.000000D+00 E= 4.818160D+00
MO Center= -1.2D-02, 1.5D-01, 3.3D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 3.139144 7 C dxy 43 2.914083 2 C s
170 2.766091 6 C dxy 102 2.539618 4 C px
72 2.221050 3 C s 351 -1.947813 15 H s
68 1.917532 3 C s 101 -1.815637 4 C s
112 -1.749923 4 C dxy 143 -1.746739 5 C dyy
Vector 306 Occ=0.000000D+00 E= 4.882998D+00
MO Center= 1.3D-01, -1.4D-01, -1.6D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.244400 3 C s 126 1.154373 5 C s
130 -0.935745 5 C s 155 -0.937760 6 C s
299 0.931364 11 O pz 9 0.892599 1 O pz
102 0.858295 4 C px 133 -0.860639 5 C pz
68 0.782466 3 C s 295 -0.746496 11 O pz
Vector 307 Occ=0.000000D+00 E= 4.912933D+00
MO Center= -1.6D+00, 2.0D-01, 2.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -1.320387 3 C s 9 1.292754 1 O pz
275 1.286903 10 O s 246 -1.130697 9 O s
218 1.094366 8 N px 5 -1.025807 1 O pz
46 -0.992990 2 C pz 13 -0.938227 1 O pz
132 0.918035 5 C py 102 -0.901502 4 C px
Vector 308 Occ=0.000000D+00 E= 4.921999D+00
MO Center= 4.7D-01, -2.3D+00, 3.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.029784 3 C s 217 2.864960 8 N s
130 -2.512313 5 C s 132 -2.201049 5 C py
161 2.008489 6 C py 102 1.947633 4 C px
73 1.655432 3 C px 159 -1.486495 6 C s
213 -1.311499 8 N s 43 1.255911 2 C s
Vector 309 Occ=0.000000D+00 E= 4.927155D+00
MO Center= 1.8D+00, -1.3D+00, -5.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.526011 3 C s 246 -2.406083 9 O s
217 2.217596 8 N s 160 -2.199192 6 C px
130 -2.180997 5 C s 218 2.086575 8 N px
189 1.516810 7 C px 159 -1.476529 6 C s
184 1.390756 7 C s 156 1.257273 6 C px
Vector 310 Occ=0.000000D+00 E= 4.949231D+00
MO Center= 1.4D+00, -1.2D+00, -3.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.001139 3 C s 101 3.142379 4 C s
130 -2.383905 5 C s 275 -2.168941 10 O s
43 -2.101256 2 C s 132 -1.896495 5 C py
45 -1.843603 2 C py 159 -1.838504 6 C s
97 1.788924 4 C s 246 1.632942 9 O s
Vector 311 Occ=0.000000D+00 E= 4.983700D+00
MO Center= -9.4D-01, -1.3D-01, 1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.164108 2 C s 54 1.789262 2 C dxy
101 -1.748785 4 C s 64 -1.587095 3 C s
73 1.467491 3 C px 102 1.471308 4 C px
190 -1.409908 7 C py 182 1.396731 7 C py
85 -1.345585 3 C dyy 37 1.312311 2 C py
Vector 312 Occ=0.000000D+00 E= 5.011987D+00
MO Center= 6.7D-01, -6.5D-01, -9.5D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -3.293868 8 N s 170 3.228111 6 C dxy
83 -2.290509 3 C dxy 199 2.094531 7 C dxy
213 1.909178 8 N s 43 1.798806 2 C s
246 1.754654 9 O s 157 1.727333 6 C py
112 -1.686029 4 C dxy 275 1.638527 10 O s
Vector 313 Occ=0.000000D+00 E= 5.022075D+00
MO Center= -9.2D-02, 7.9D-01, 3.4D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.486418 3 C s 83 2.438674 3 C dxy
112 2.376562 4 C dxy 130 -2.012589 5 C s
184 -2.006736 7 C s 102 1.929794 4 C px
73 1.733249 3 C px 341 -1.727536 14 H s
331 1.711366 13 H s 132 -1.675330 5 C py
Vector 314 Occ=0.000000D+00 E= 5.145854D+00
MO Center= -9.2D-02, 6.3D-01, 1.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -3.160572 5 C dxy 170 3.142198 6 C dxy
124 2.998002 5 C py 213 -2.668454 8 N s
199 2.469016 7 C dxy 184 2.441471 7 C s
155 -2.331178 6 C s 37 -2.305905 2 C py
126 2.316628 5 C s 54 -2.291467 2 C dxy
Vector 315 Occ=0.000000D+00 E= 5.179061D+00
MO Center= 3.5D-01, -9.4D-01, -6.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.591703 8 N s 126 -4.951440 5 C s
184 -4.270245 7 C s 155 3.796707 6 C s
169 -3.538836 6 C dxx 217 -3.411843 8 N s
151 -3.394452 6 C s 157 3.315146 6 C py
97 3.094536 4 C s 170 -2.956816 6 C dxy
Vector 316 Occ=0.000000D+00 E= 5.353042D+00
MO Center= 1.1D+00, -1.9D+00, -2.2D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 -3.650646 6 C py 126 3.416956 5 C s
228 3.237398 8 N dxy 213 -3.008712 8 N s
155 -2.961605 6 C s 184 2.811625 7 C s
215 -2.762544 8 N py 156 1.960659 6 C px
127 -1.773520 5 C px 151 1.661939 6 C s
Vector 317 Occ=0.000000D+00 E= 5.398840D+00
MO Center= 8.1D-01, -1.7D+00, -9.3D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 2.877089 6 C dxy 184 -2.483417 7 C s
169 -2.264635 6 C dxx 101 -2.192086 4 C s
43 1.910607 2 C s 230 1.877057 8 N dyy
180 1.833115 7 C s 227 -1.751824 8 N dxx
228 1.743821 8 N dxy 127 1.728441 5 C px
Vector 318 Occ=0.000000D+00 E= 5.589327D+00
MO Center= -2.0D+00, 8.4D-01, 2.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.566935 7 C s 40 -2.167341 2 C px
53 -1.956358 2 C dxx 199 1.631230 7 C dxy
83 -1.578385 3 C dxy 8 1.512792 1 O py
39 -1.306095 2 C s 331 -1.266661 13 H s
68 1.203527 3 C s 186 1.121426 7 C py
Vector 319 Occ=0.000000D+00 E= 5.662587D+00
MO Center= 1.2D+00, 8.3D-01, -1.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.823057 6 C s 184 -5.854142 7 C s
126 -4.347624 5 C s 157 3.895199 6 C py
127 3.730336 5 C px 97 3.523060 4 C s
39 3.196965 2 C s 186 -3.130927 7 C py
68 -2.935199 3 C s 170 -2.620662 6 C dxy
Vector 320 Occ=0.000000D+00 E= 6.014898D+00
MO Center= -9.0D-01, 7.5D-01, 1.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.240648 3 C s 101 3.608199 4 C s
130 -2.846365 5 C s 43 -2.624869 2 C s
155 -2.256790 6 C s 132 -2.072561 5 C py
45 -1.921682 2 C py 127 -1.922623 5 C px
97 -1.848568 4 C s 213 -1.780128 8 N s
Vector 321 Occ=0.000000D+00 E= 6.081593D+00
MO Center= -2.4D-02, 6.1D-01, 6.7D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.232004 3 C s 97 -3.178106 4 C s
112 -3.091709 4 C dxy 83 -3.011208 3 C dxy
199 2.643628 7 C dxy 184 2.544963 7 C s
56 2.461947 2 C dyy 143 -2.374500 5 C dyy
170 2.367147 6 C dxy 155 -2.094392 6 C s
Vector 322 Occ=0.000000D+00 E= 6.108153D+00
MO Center= 1.1D+00, -1.7D+00, -1.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.725001 4 C s 170 -2.698798 6 C dxy
184 -2.517489 7 C s 143 2.435659 5 C dyy
126 -2.321368 5 C s 155 2.270771 6 C s
68 -2.050218 3 C s 39 1.985372 2 C s
213 -1.974714 8 N s 169 -1.925201 6 C dxx
Vector 323 Occ=0.000000D+00 E= 6.269751D+00
MO Center= 1.2D+00, -2.1D+00, -2.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 1.850107 8 N px 212 -1.390071 8 N pz
239 1.349137 9 O px 246 -1.324793 9 O s
275 1.297233 10 O s 258 1.259014 9 O dxz
228 -1.037265 8 N dxy 269 1.025809 10 O py
256 -0.983229 9 O dxx 214 0.962936 8 N px
Vector 324 Occ=0.000000D+00 E= 6.625021D+00
MO Center= 9.8D-01, -2.3D+00, -5.9D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 -1.248531 6 C py 184 1.215055 7 C s
213 -1.198581 8 N s 126 1.169006 5 C s
39 -1.039418 2 C s 217 -0.888383 8 N s
254 -0.869351 9 O dyz 281 -0.826589 10 O dxz
72 0.728576 3 C s 186 0.717782 7 C py
Vector 325 Occ=0.000000D+00 E= 6.661264D+00
MO Center= 1.3D+00, -2.1D+00, -3.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.559121 3 C s 130 -1.281673 5 C s
254 -1.249116 9 O dyz 156 1.138143 6 C px
126 -1.001959 5 C s 184 0.989657 7 C s
132 -0.896188 5 C py 102 0.876755 4 C px
251 -0.828771 9 O dxy 283 -0.794346 10 O dyz
Vector 326 Occ=0.000000D+00 E= 6.705972D+00
MO Center= 1.3D+00, -2.1D+00, -2.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.630379 8 N s 213 1.094547 8 N s
72 -1.036952 3 C s 157 1.038850 6 C py
156 -0.941482 6 C px 155 -0.930822 6 C s
161 0.758957 6 C py 253 -0.726788 9 O dyy
215 0.698558 8 N py 280 0.682393 10 O dxy
Vector 327 Occ=0.000000D+00 E= 6.721109D+00
MO Center= 1.1D+00, -2.2D+00, -1.3D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.434768 7 C s 39 -1.721119 2 C s
72 -1.266420 3 C s 214 -1.165021 8 N px
156 1.021972 6 C px 242 1.022678 9 O s
280 0.985172 10 O dxy 126 -0.958014 5 C s
186 0.945350 7 C py 271 -0.909440 10 O s
Vector 328 Occ=0.000000D+00 E= 6.735137D+00
MO Center= -1.2D+00, 6.7D-01, 1.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.564334 1 O dyz 312 1.148966 11 O dyz
28 -0.947773 1 O dyz 318 -0.697029 11 O dyz
72 0.438878 3 C s 217 0.384432 8 N s
57 0.346365 2 C dyz 102 0.343275 4 C px
130 -0.336380 5 C s 132 -0.311829 5 C py
Vector 329 Occ=0.000000D+00 E= 6.755605D+00
MO Center= 3.7D-01, 7.1D-01, -3.4D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
312 1.559666 11 O dyz 22 -1.174667 1 O dyz
318 -0.970765 11 O dyz 72 0.759260 3 C s
28 0.728787 1 O dyz 130 -0.559338 5 C s
144 0.495868 5 C dyz 132 -0.468218 5 C py
102 0.449711 4 C px 57 -0.397228 2 C dyz
Vector 330 Occ=0.000000D+00 E= 6.800065D+00
MO Center= -1.9D+00, 7.1D-01, 2.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.686729 1 O dxz 26 -1.115295 1 O dxz
310 -0.926733 11 O dxz 55 -0.618121 2 C dxz
316 0.611868 11 O dxz 142 0.341906 5 C dxz
184 0.284836 7 C s 13 -0.266570 1 O pz
18 0.228479 1 O dxx 23 -0.227800 1 O dzz
Vector 331 Occ=0.000000D+00 E= 6.816932D+00
MO Center= 1.2D+00, -2.0D+00, -1.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -0.948581 10 O dyz 39 0.928144 2 C s
170 -0.901061 6 C dxy 184 -0.779588 7 C s
280 -0.763257 10 O dxy 213 0.738975 8 N s
289 0.707305 10 O dyz 199 -0.624812 7 C dxy
250 -0.589962 9 O dxx 97 0.581843 4 C s
Vector 332 Occ=0.000000D+00 E= 6.821606D+00
MO Center= 1.0D+00, 4.7D-01, -1.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 1.606435 11 O dxz 316 -1.095548 11 O dxz
20 0.924432 1 O dxz 142 -0.750387 5 C dxz
26 -0.632330 1 O dxz 55 -0.418114 2 C dxz
170 0.418696 6 C dxy 173 -0.353202 6 C dyz
72 0.347379 3 C s 303 0.311685 11 O pz
Vector 333 Occ=0.000000D+00 E= 6.861541D+00
MO Center= 1.1D+00, -2.3D+00, -1.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -2.303691 6 C px 126 2.242572 5 C s
184 -1.994099 7 C s 128 -1.528457 5 C py
157 -1.489266 6 C py 185 -1.158451 7 C px
72 1.054282 3 C s 101 1.048542 4 C s
214 0.900899 8 N px 43 -0.701392 2 C s
Vector 334 Occ=0.000000D+00 E= 6.907815D+00
MO Center= 1.2D+00, -2.2D+00, -1.9D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.623260 7 C s 156 1.157696 6 C px
251 -1.024193 9 O dxy 281 -0.855777 10 O dxz
39 -0.743777 2 C s 254 0.708861 9 O dyz
257 0.707716 9 O dxy 128 0.686798 5 C py
185 0.672723 7 C px 287 0.572066 10 O dxz
Vector 335 Occ=0.000000D+00 E= 7.052903D+00
MO Center= 1.2D+00, -2.2D+00, -1.9D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.607578 8 N s 157 2.033562 6 C py
215 1.835434 8 N py 126 -1.162823 5 C s
184 -1.144630 7 C s 251 -1.143318 9 O dxy
257 1.072748 9 O dxy 186 -1.033770 7 C py
39 1.005323 2 C s 156 -0.945120 6 C px
Vector 336 Occ=0.000000D+00 E= 7.104897D+00
MO Center= -1.6D+00, 7.0D-01, 2.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.122257 1 O s 101 -2.707019 4 C s
72 -2.560036 3 C s 300 2.074668 11 O s
54 1.918211 2 C dxy 43 1.841930 2 C s
12 1.687718 1 O py 184 -1.670971 7 C s
130 1.499281 5 C s 321 -1.380481 12 H s
Vector 337 Occ=0.000000D+00 E= 7.160496D+00
MO Center= 7.8D-01, 6.8D-01, -9.6D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.397619 11 O s 155 -3.526196 6 C s
72 -3.117061 3 C s 184 2.763475 7 C s
10 -2.384581 1 O s 141 -2.191427 5 C dxy
130 2.051505 5 C s 132 2.051656 5 C py
302 2.005614 11 O py 98 1.819463 4 C px
Vector 338 Occ=0.000000D+00 E= 7.239566D+00
MO Center= -1.2D+00, 4.0D-01, 1.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.665212 1 O s 300 3.519187 11 O s
72 -3.416597 3 C s 130 2.396869 5 C s
40 2.335444 2 C px 101 -2.333202 4 C s
213 -2.181062 8 N s 127 -1.932123 5 C px
35 -1.907959 2 C s 132 1.787990 5 C py
Vector 339 Occ=0.000000D+00 E= 7.248553D+00
MO Center= 1.1D+00, -2.1D+00, -1.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -3.998756 10 O s 242 3.845701 9 O s
214 -2.788902 8 N px 216 1.916548 8 N pz
126 -1.797404 5 C s 273 -1.500372 10 O py
300 -1.391414 11 O s 215 -1.349209 8 N py
243 -1.302112 9 O px 156 1.131762 6 C px
Vector 340 Occ=0.000000D+00 E= 7.254186D+00
MO Center= 2.2D-01, 4.6D-01, -3.8D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 -4.495539 11 O s 10 4.253813 1 O s
68 -3.882410 3 C s 97 3.841116 4 C s
155 3.690355 6 C s 184 -3.576673 7 C s
39 2.391607 2 C s 35 -2.225274 2 C s
122 2.080616 5 C s 126 -2.086413 5 C s
Vector 341 Occ=0.000000D+00 E= 7.277532D+00
MO Center= 1.3D+00, -1.5D+00, -1.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.398946 11 O s 127 -3.779673 5 C px
97 -3.493498 4 C s 126 3.385737 5 C s
184 3.309403 7 C s 157 -3.144451 6 C py
217 -3.024084 8 N s 271 -2.894873 10 O s
242 -2.669367 9 O s 215 -2.427283 8 N py
Vector 342 Occ=0.000000D+00 E= 7.358027D+00
MO Center= -1.8D+00, 7.0D-01, 2.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.173438 1 O px 40 1.933115 2 C px
68 -1.893297 3 C s 127 -1.812500 5 C px
53 -1.688205 2 C dxx 10 1.556447 1 O s
43 -1.517479 2 C s 101 1.474098 4 C s
14 1.416287 1 O s 126 1.406239 5 C s
Vector 343 Occ=0.000000D+00 E= 7.375827D+00
MO Center= 1.0D+00, 5.8D-01, -1.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.259256 4 C s 68 -2.542768 3 C s
72 -2.534005 3 C s 127 2.266185 5 C px
130 2.136239 5 C s 43 -2.105172 2 C s
102 -2.080190 4 C px 301 2.087113 11 O px
184 -2.007473 7 C s 73 -1.785976 3 C px
Vector 344 Occ=0.000000D+00 E= 8.475392D+00
MO Center= -4.9D-01, 1.1D+00, 7.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.839241 3 C s 39 3.377782 2 C s
93 3.298440 4 C s 180 2.935114 7 C s
122 2.648269 5 C s 35 2.449601 2 C s
217 -2.454976 8 N s 97 2.397191 4 C s
126 2.382916 5 C s 155 2.368482 6 C s
Vector 345 Occ=0.000000D+00 E= 8.582492D+00
MO Center= -4.3D-01, 7.8D-01, 7.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.184159 2 C s 126 -4.055525 5 C s
93 -3.543749 4 C s 180 3.532339 7 C s
35 3.328154 2 C s 122 -3.200308 5 C s
52 -1.750427 2 C dzz 47 -1.739280 2 C dxx
140 1.742486 5 C dxx 50 -1.718288 2 C dyy
Vector 346 Occ=0.000000D+00 E= 8.588494D+00
MO Center= -2.9D-01, 5.6D-01, 4.6D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.093192 6 C s 155 3.888185 6 C s
64 -3.587291 3 C s 217 -2.920761 8 N s
180 2.804436 7 C s 68 -2.663014 3 C s
122 2.222894 5 C s 168 -2.005773 6 C dzz
163 -1.982101 6 C dxx 166 -1.983819 6 C dyy
Vector 347 Occ=0.000000D+00 E= 8.788291D+00
MO Center= -4.2D-01, 7.4D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.398416 5 C s 39 5.616531 2 C s
155 -4.542784 6 C s 68 -3.601577 3 C s
35 3.179579 2 C s 122 2.905928 5 C s
151 -2.270021 6 C s 97 -2.207537 4 C s
53 -2.180349 2 C dxx 64 -2.120368 3 C s
Vector 348 Occ=0.000000D+00 E= 8.806070D+00
MO Center= -4.1D-01, 8.6D-01, 6.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.686190 4 C s 184 5.356883 7 C s
68 -4.552739 3 C s 155 -4.079931 6 C s
180 3.134097 7 C s 93 3.090209 4 C s
43 2.628946 2 C s 64 -2.509518 3 C s
101 -2.358822 4 C s 151 -2.337283 6 C s
Vector 349 Occ=0.000000D+00 E= 8.929230D+00
MO Center= -4.6D-01, 6.9D-01, 7.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.718659 7 C s 39 7.546057 2 C s
155 7.526067 6 C s 126 -7.290605 5 C s
97 7.202344 4 C s 68 -7.053755 3 C s
180 -2.214245 7 C s 151 1.964967 6 C s
93 1.883818 4 C s 64 -1.850831 3 C s
Vector 350 Occ=0.000000D+00 E= 1.258615D+01
MO Center= 9.2D-01, -1.7D+00, -1.5D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.947260 8 N s 209 6.850493 8 N s
226 -3.236660 8 N dzz 221 -3.217455 8 N dxx
224 -3.229059 8 N dyy 227 -2.649925 8 N dxx
230 -2.622767 8 N dyy 232 -2.607892 8 N dzz
205 -1.849413 8 N s 217 -1.245797 8 N s
Vector 351 Occ=0.000000D+00 E= 1.759820D+01
MO Center= -2.0D+00, 1.2D-01, 2.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.554298 1 O s 10 5.820380 1 O s
18 -2.858330 1 O dxx 21 -2.844850 1 O dyy
23 -2.856910 1 O dzz 14 -2.594889 1 O s
267 -2.538852 10 O s 24 -2.410770 1 O dxx
29 -2.407766 1 O dzz 27 -2.385993 1 O dyy
Vector 352 Occ=0.000000D+00 E= 1.763314D+01
MO Center= 2.3D-01, -1.2D+00, -8.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.639862 8 N s 238 4.558708 9 O s
242 4.335568 9 O s 267 4.111796 10 O s
6 3.839524 1 O s 271 3.823106 10 O s
10 3.525770 1 O s 246 -3.507740 9 O s
72 3.477754 3 C s 275 -3.014789 10 O s
Vector 353 Occ=0.000000D+00 E= 1.765926D+01
MO Center= 2.1D+00, 2.8D-01, -2.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 6.916252 11 O s 300 6.729590 11 O s
217 4.227938 8 N s 126 3.632239 5 C s
155 -3.180779 6 C s 308 -3.060604 11 O dxx
313 -3.054916 11 O dzz 311 -3.034979 11 O dyy
97 -2.756803 4 C s 314 -2.616574 11 O dxx
Vector 354 Occ=0.000000D+00 E= 1.783013D+01
MO Center= 1.2D+00, -2.2D+00, -2.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.655064 9 O s 275 -6.623346 10 O s
242 -5.802527 9 O s 271 5.780470 10 O s
238 -5.250660 9 O s 267 5.212079 10 O s
218 -3.688232 8 N px 220 2.699436 8 N pz
250 2.357708 9 O dxx 253 2.350361 9 O dyy
Vector 355 Occ=0.000000D+00 E= 3.454975D+01
MO Center= -4.4D-01, 1.1D+00, 7.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.560796 4 C s 39 4.109042 2 C s
64 3.455700 3 C s 155 3.435881 6 C s
93 3.307301 4 C s 180 2.906632 7 C s
101 -2.816189 4 C s 43 2.673625 2 C s
217 -2.602938 8 N s 89 -2.521137 4 C s
Vector 356 Occ=0.000000D+00 E= 3.548505D+01
MO Center= -8.7D-01, 1.2D+00, 1.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.812580 3 C s 184 -5.592065 7 C s
97 -4.843013 4 C s 64 4.029395 3 C s
155 3.559064 6 C s 60 -3.352021 3 C s
43 -2.942061 2 C s 85 -2.807860 3 C dyy
180 -2.819606 7 C s 176 2.503842 7 C s
Vector 357 Occ=0.000000D+00 E= 3.564032D+01
MO Center= -7.2D-01, 1.2D+00, 1.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.996528 2 C s 97 -4.261718 4 C s
126 4.095387 5 C s 35 3.615125 2 C s
93 -3.291560 4 C s 31 -3.153880 2 C s
68 -2.995708 3 C s 53 -2.637049 2 C dxx
89 2.539941 4 C s 184 -2.310224 7 C s
Vector 358 Occ=0.000000D+00 E= 3.571449D+01
MO Center= 1.2D-01, 4.2D-01, -9.3D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.573547 5 C s 155 -5.381301 6 C s
180 -4.132707 7 C s 122 3.562515 5 C s
118 -3.085160 5 C s 93 2.786496 4 C s
176 2.606434 7 C s 143 -2.498579 5 C dyy
140 -2.438469 5 C dxx 145 -2.107699 5 C dzz
Vector 359 Occ=0.000000D+00 E= 3.588369D+01
MO Center= -2.5D-01, 2.1D-01, 3.5D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.292693 6 C s 39 -4.526746 2 C s
151 4.545013 6 C s 35 -3.333327 2 C s
147 -3.346896 6 C s 122 2.982835 5 C s
217 -2.892734 8 N s 172 -2.640678 6 C dyy
31 2.446780 2 C s 169 -2.184228 6 C dxx
Vector 360 Occ=0.000000D+00 E= 3.629696D+01
MO Center= -3.2D-01, 5.4D-01, 5.2D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.712621 6 C s 126 4.460937 5 C s
184 4.472914 7 C s 39 -3.726641 2 C s
97 -3.377915 4 C s 180 3.305297 7 C s
151 -3.171865 6 C s 122 2.917736 5 C s
68 2.850313 3 C s 93 -2.786708 4 C s
Vector 361 Occ=0.000000D+00 E= 5.061022D+01
MO Center= 9.2D-01, -1.8D+00, -1.5D-01, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.904252 8 N s 209 5.544084 8 N s
205 -4.501855 8 N s 230 -2.745992 8 N dyy
227 -2.715711 8 N dxx 232 -2.680003 8 N dzz
204 2.647920 8 N s 226 -2.655958 8 N dzz
221 -2.627636 8 N dxx 224 -2.631790 8 N dyy
Vector 362 Occ=0.000000D+00 E= 6.698010D+01
MO Center= 1.8D-01, -1.6D+00, -2.5D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.545477 8 N s 271 4.485507 10 O s
242 4.243008 9 O s 275 -3.687611 10 O s
246 -3.603115 9 O s 267 3.358167 10 O s
10 -3.206626 1 O s 238 3.114057 9 O s
72 2.924834 3 C s 263 -2.799072 10 O s
Vector 363 Occ=0.000000D+00 E= 6.713273D+01
MO Center= -1.8D+00, 4.0D-02, 2.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.859801 1 O s 217 4.861021 8 N s
6 4.456860 1 O s 2 -3.692886 1 O s
72 3.032857 3 C s 14 -2.819427 1 O s
242 2.818722 9 O s 246 -2.785841 9 O s
39 2.574051 2 C s 43 2.557575 2 C s
Vector 364 Occ=0.000000D+00 E= 6.736183D+01
MO Center= 2.0D+00, 7.5D-01, -2.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.455592 11 O s 296 5.027484 11 O s
126 4.540628 5 C s 292 -4.252334 11 O s
155 -3.995498 6 C s 97 -3.780072 4 C s
127 -3.187544 5 C px 68 3.118031 3 C s
184 2.927076 7 C s 304 -2.860801 11 O s
Vector 365 Occ=0.000000D+00 E= 6.773688D+01
MO Center= 1.1D+00, -2.3D+00, -1.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -7.574555 10 O s 246 7.453617 9 O s
271 6.071706 10 O s 242 -5.997016 9 O s
218 -4.212586 8 N px 267 3.656466 10 O s
238 -3.609955 9 O s 263 -3.140179 10 O s
220 3.086997 8 N pz 234 3.100942 9 O s
center of mass
--------------
x = 0.04158831 y = -0.10310517 z = -0.00551381
moments of inertia (a.u.)
------------------
1379.918053989491 452.671354130436 262.214791426480
452.671354130436 1615.434369494070 -54.395209584793
262.214791426480 -54.395209584793 2854.203071529927
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 -0.712122 -0.420130 -0.420130 0.128139
1 0 1 0 2.653080 1.665461 1.665461 -0.677842
1 0 0 1 0.160419 -0.014515 -0.014515 0.189448
2 2 0 0 -44.123368 -431.028166 -431.028166 817.932964
2 1 1 0 2.275606 115.724089 115.724089 -229.172573
2 1 0 1 0.856319 68.933095 68.933095 -137.009872
2 0 2 0 -43.954357 -371.549826 -371.549826 699.145294
2 0 1 1 0.451070 -13.850943 -13.850943 28.152956
2 0 0 2 -48.464594 -42.272342 -42.272342 36.080090
Line search:
step= 1.00 grad=-2.1D-06 hess= 8.1D-07 energy= -586.756001 mode=accept
new step= 1.00 predicted energy= -586.756001
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 11
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -3.17061408 0.72366499 0.44342059
2 C 6.0000 -1.81145229 0.78429752 0.26037390
3 C 6.0000 -1.10234652 1.98989501 0.16823091
4 C 6.0000 0.27658576 1.97865743 -0.01953514
5 C 6.0000 0.99533111 0.77993181 -0.13605875
6 C 6.0000 0.26251299 -0.42234636 -0.04076310
7 C 6.0000 -1.11753270 -0.41892768 0.16780475
8 N 7.0000 0.91547298 -1.74021711 -0.14783666
9 O 8.0000 1.96416126 -1.81288489 -0.79453065
10 O 8.0000 0.35204073 -2.69480582 0.40609023
11 O 8.0000 2.34786385 0.76676279 -0.29547463
12 H 1.0000 -3.52361846 1.62655258 0.49103860
13 H 1.0000 -1.62688474 2.94454277 0.24675983
14 H 1.0000 0.81893419 2.92503679 -0.07688011
15 H 1.0000 -1.63855778 -1.36969614 0.25656007
16 H 1.0000 2.66341992 1.68544232 -0.25872984
Atomic Mass
-----------
O 15.994910
C 12.000000
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 596.7954421154
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.1281387544 -0.6778419426 0.1894481051
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 369
number of shells: 151
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 18.0 434
C 0.70 49 15.0 434
N 0.65 49 16.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 764
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.72899E-07
Largest S eigenvalue : 8.22636E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
6.73D-07 1.75D-06 6.03D-06 8.23D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Time after variat. SCF: 4170.0
Time prior to 1st pass: 4170.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250574
Stack Space remaining (MW): 62.26 62256852
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -586.7560009471 -1.18D+03 4.78D-07 1.08D-08 4198.3
d= 0,ls=0.0,diis 2 -586.7560009425 4.65D-09 3.52D-07 4.54D-08 4226.8
Total DFT energy = -586.756000942450
One electron energy = -1984.785842372725
Coulomb energy = 876.185947531906
Exchange-Corr. energy = -74.951548216986
Nuclear repulsion energy = 596.795442115356
Numeric. integr. density = 79.999992872536
Total iterative time = 56.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.881140D+01
MO Center= 2.3D+00, 7.7D-01, -3.0D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.553295 11 O s 292 0.461799 11 O s
300 0.047611 11 O s 126 0.029651 5 C s
155 -0.026658 6 C s
Vector 2 Occ=2.000000D+00 E=-1.880714D+01
MO Center= -3.2D+00, 7.2D-01, 4.4D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.553288 1 O s 2 0.461856 1 O s
10 0.043436 1 O s
Vector 3 Occ=2.000000D+00 E=-1.878129D+01
MO Center= 2.0D+00, -1.8D+00, -7.9D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.553241 9 O s 234 0.461876 9 O s
246 -0.056253 9 O s 242 0.048603 9 O s
217 0.038760 8 N s
Vector 4 Occ=2.000000D+00 E=-1.878051D+01
MO Center= 3.5D-01, -2.7D+00, 4.1D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.553245 10 O s 263 0.461874 10 O s
275 -0.055546 10 O s 271 0.048391 10 O s
217 0.038214 8 N s 72 0.032242 3 C s
Vector 5 Occ=2.000000D+00 E=-1.420904D+01
MO Center= 9.2D-01, -1.7D+00, -1.5D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.559856 8 N s 205 0.455966 8 N s
213 0.054383 8 N s 209 0.027174 8 N s
Vector 6 Occ=2.000000D+00 E=-9.985026D+00
MO Center= 1.0D+00, 7.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565885 5 C s 118 0.450591 5 C s
126 0.056721 5 C s 122 0.041002 5 C s
Vector 7 Occ=2.000000D+00 E=-9.974082D+00
MO Center= -1.8D+00, 7.8D-01, 2.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565873 2 C s 31 0.450625 2 C s
39 0.070985 2 C s 35 0.037213 2 C s
53 -0.025409 2 C dxx
Vector 8 Occ=2.000000D+00 E=-9.959848D+00
MO Center= 2.6D-01, -4.2D-01, -4.1D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565846 6 C s 147 0.450451 6 C s
155 0.061832 6 C s 151 0.037820 6 C s
217 -0.030424 8 N s 172 -0.025759 6 C dyy
Vector 9 Occ=2.000000D+00 E=-9.926531D+00
MO Center= -1.1D+00, 2.0D+00, 1.6D-01, r^2= 6.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.560671 3 C s 60 0.446628 3 C s
88 0.075709 4 C s 89 0.060410 4 C s
68 0.043579 3 C s 64 0.043292 3 C s
155 0.028889 6 C s
Vector 10 Occ=2.000000D+00 E=-9.925037D+00
MO Center= 2.5D-01, 2.0D+00, -1.6D-02, r^2= 6.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.560682 4 C s 89 0.446622 4 C s
59 -0.075803 3 C s 60 -0.060280 3 C s
97 0.047542 4 C s 93 0.040709 4 C s
184 0.030578 7 C s
Vector 11 Occ=2.000000D+00 E=-9.917915D+00
MO Center= -1.1D+00, -4.2D-01, 1.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565769 7 C s 176 0.450543 7 C s
180 0.046383 7 C s 101 -0.038278 4 C s
43 0.035549 2 C s 97 0.035493 4 C s
184 0.030983 7 C s
Vector 12 Occ=2.000000D+00 E=-1.127488D+00
MO Center= 1.0D+00, -2.0D+00, -1.8D-01, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.397821 8 N s 238 0.265840 9 O s
267 0.259367 10 O s 242 0.147601 9 O s
271 0.144752 10 O s 213 0.142426 8 N s
205 -0.139155 8 N s 204 -0.093440 8 N s
234 -0.090627 9 O s 217 0.088386 8 N s
Vector 13 Occ=2.000000D+00 E=-1.004936D+00
MO Center= 2.1D+00, 8.8D-01, -2.5D-01, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.498889 11 O s 300 0.335756 11 O s
292 -0.168461 11 O s 126 0.159454 5 C s
122 0.145144 5 C s 155 -0.117048 6 C s
291 -0.110464 11 O s 127 -0.092546 5 C px
97 -0.087400 4 C s 360 0.085846 16 H s
Vector 14 Occ=2.000000D+00 E=-9.972669D-01
MO Center= -2.9D+00, 8.7D-01, 4.1D-01, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.504690 1 O s 10 0.331552 1 O s
2 -0.169975 1 O s 35 0.144971 2 C s
39 0.117577 2 C s 1 -0.111496 1 O s
320 0.087429 12 H s 184 -0.080074 7 C s
36 -0.072645 2 C px 68 -0.068227 3 C s
Vector 15 Occ=2.000000D+00 E=-9.643884D-01
MO Center= 1.1D+00, -2.0D+00, -1.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.355261 9 O s 267 -0.356025 10 O s
271 -0.236829 10 O s 242 0.234209 9 O s
210 0.156397 8 N px 234 -0.119532 9 O s
263 0.119952 10 O s 212 -0.115652 8 N pz
206 0.109406 8 N px 211 0.082994 8 N py
Vector 16 Occ=2.000000D+00 E=-8.152081D-01
MO Center= -2.2D-01, 4.5D-01, 3.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.263716 6 C s 180 0.206753 7 C s
93 0.179550 4 C s 122 0.177984 5 C s
64 0.176809 3 C s 35 0.158675 2 C s
296 -0.105222 11 O s 147 -0.095105 6 C s
6 -0.090605 1 O s 184 0.080608 7 C s
Vector 17 Occ=2.000000D+00 E=-7.430226D-01
MO Center= -4.0D-02, 3.2D-01, 8.7D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.259755 6 C s 64 0.246205 3 C s
93 0.222707 4 C s 211 -0.132470 8 N py
209 -0.128631 8 N s 267 0.122995 10 O s
35 0.119813 2 C s 238 0.115581 9 O s
217 0.113627 8 N s 271 0.097796 10 O s
Vector 18 Occ=2.000000D+00 E=-7.015990D-01
MO Center= -5.8D-01, 6.6D-01, 9.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.266065 2 C s 180 0.254936 7 C s
122 -0.241069 5 C s 93 -0.205208 4 C s
296 0.114035 11 O s 6 -0.110472 1 O s
184 0.101128 7 C s 176 -0.094337 7 C s
31 -0.091458 2 C s 43 -0.084515 2 C s
Vector 19 Occ=2.000000D+00 E=-6.472256D-01
MO Center= 1.2D-02, 2.1D-01, 2.7D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.262769 3 C s 122 -0.216965 5 C s
209 0.216031 8 N s 180 -0.154917 7 C s
267 -0.145579 10 O s 238 -0.141645 9 O s
153 -0.133155 6 C py 213 0.129007 8 N s
271 -0.128621 10 O s 211 0.127562 8 N py
Vector 20 Occ=2.000000D+00 E=-5.985499D-01
MO Center= 2.9D-01, 8.4D-01, -1.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.221408 4 C s 180 0.181626 7 C s
35 -0.173160 2 C s 122 -0.148616 5 C s
97 0.128866 4 C s 297 0.123888 11 O px
298 0.123012 11 O py 124 0.119571 5 C py
152 -0.106439 6 C px 361 0.100438 16 H s
Vector 21 Occ=2.000000D+00 E=-5.740318D-01
MO Center= -1.2D+00, 4.7D-01, 1.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.177008 8 N s 7 0.175300 1 O px
8 -0.137154 1 O py 151 -0.137195 6 C s
35 0.133088 2 C s 11 0.122993 1 O px
321 -0.122619 12 H s 3 0.120132 1 O px
93 0.118772 4 C s 238 -0.119181 9 O s
Vector 22 Occ=2.000000D+00 E=-5.274528D-01
MO Center= 5.6D-01, 5.4D-01, -7.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.226932 3 C s 130 -0.169305 5 C s
102 0.159367 4 C px 297 -0.158996 11 O px
123 0.150492 5 C px 184 0.137239 7 C s
298 -0.137109 11 O py 132 -0.124230 5 C py
180 0.120683 7 C s 209 -0.117079 8 N s
Vector 23 Occ=2.000000D+00 E=-5.080198D-01
MO Center= 1.3D-01, -5.7D-01, 8.5D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -0.200905 10 O s 267 -0.193356 10 O s
209 0.191358 8 N s 242 -0.165483 9 O s
238 -0.163787 9 O s 151 -0.155323 6 C s
297 -0.143261 11 O px 7 -0.140610 1 O px
101 -0.132745 4 C s 180 0.122095 7 C s
Vector 24 Occ=2.000000D+00 E=-4.871033D-01
MO Center= 3.4D-01, -3.3D-01, -8.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.193658 4 C s 212 0.166675 8 N pz
210 0.164034 8 N px 72 0.160643 3 C s
43 -0.142563 2 C s 241 0.129066 9 O pz
124 -0.120927 5 C py 65 0.116513 3 C px
94 -0.114113 4 C px 37 -0.111060 2 C py
Vector 25 Occ=2.000000D+00 E=-4.749071D-01
MO Center= 4.8D-01, -7.4D-01, -8.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.219915 8 N pz 72 0.180330 3 C s
208 0.143527 8 N pz 211 0.143190 8 N py
239 0.141586 9 O px 270 0.136260 10 O pz
216 0.134230 8 N pz 130 -0.126968 5 C s
242 0.117953 9 O s 238 0.116099 9 O s
Vector 26 Occ=2.000000D+00 E=-4.638911D-01
MO Center= -3.1D-01, -5.5D-01, 1.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 0.194074 10 O s 267 0.174190 10 O s
211 0.142489 8 N py 212 -0.137970 8 N pz
269 -0.123874 10 O py 36 0.116522 2 C px
7 -0.113216 1 O px 331 -0.113426 13 H s
268 -0.108815 10 O px 43 0.103445 2 C s
Vector 27 Occ=2.000000D+00 E=-4.523632D-01
MO Center= 6.0D-01, -9.2D-01, -1.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -0.215582 9 O s 210 0.204317 8 N px
238 -0.178297 9 O s 271 0.171925 10 O s
239 -0.149969 9 O px 269 -0.146137 10 O py
267 0.140385 10 O s 206 0.133287 8 N px
241 0.129175 9 O pz 65 -0.110014 3 C px
Vector 28 Occ=2.000000D+00 E=-4.186507D-01
MO Center= -2.1D-01, 1.1D+00, 5.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.208930 4 C py 341 0.191701 14 H s
91 0.146191 4 C py 340 0.144599 14 H s
182 0.142857 7 C py 351 -0.134766 15 H s
64 -0.115130 3 C s 122 -0.114608 5 C s
35 0.110914 2 C s 151 0.110909 6 C s
Vector 29 Occ=2.000000D+00 E=-4.036717D-01
MO Center= -5.0D-01, 5.1D-01, 5.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.180228 7 C px 152 0.165709 6 C px
177 -0.129106 7 C px 37 -0.123308 2 C py
331 0.120003 13 H s 7 -0.115922 1 O px
148 0.115965 6 C px 66 0.113732 3 C py
65 -0.097061 3 C px 122 0.094187 5 C s
Vector 30 Occ=2.000000D+00 E=-3.994292D-01
MO Center= -1.6D-01, 6.9D-01, 3.1D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.172905 5 C pz 299 0.172606 11 O pz
38 0.154730 2 C pz 9 0.147057 1 O pz
303 0.144794 11 O pz 13 0.124433 1 O pz
295 0.117273 11 O pz 96 0.114487 4 C pz
67 0.110055 3 C pz 121 0.109903 5 C pz
Vector 31 Occ=2.000000D+00 E=-3.872101D-01
MO Center= -7.8D-01, 3.9D-01, 1.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.189527 1 O py 10 -0.170335 1 O s
351 0.154609 15 H s 297 0.144316 11 O px
12 0.140294 1 O py 298 -0.135162 11 O py
6 -0.134457 1 O s 4 0.132278 1 O py
182 -0.129308 7 C py 186 -0.129410 7 C py
Vector 32 Occ=2.000000D+00 E=-3.713352D-01
MO Center= -5.8D-01, 7.7D-01, 8.9D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.238858 1 O pz 299 -0.229108 11 O pz
13 0.205357 1 O pz 303 -0.195227 11 O pz
38 0.171959 2 C pz 5 0.162704 1 O pz
295 -0.155982 11 O pz 125 -0.150362 5 C pz
34 0.110890 2 C pz 121 -0.097439 5 C pz
Vector 33 Occ=2.000000D+00 E=-3.464538D-01
MO Center= 5.5D-01, 9.3D-01, -5.9D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 0.231399 11 O py 101 -0.191868 4 C s
300 -0.177415 11 O s 302 0.176000 11 O py
72 -0.160682 3 C s 294 0.160975 11 O py
297 -0.159104 11 O px 94 -0.152978 4 C px
65 0.145496 3 C px 8 0.144434 1 O py
Vector 34 Occ=2.000000D+00 E=-3.379829D-01
MO Center= -1.4D+00, 8.4D-01, 2.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.185520 1 O py 72 -0.175728 3 C s
37 -0.169633 2 C py 10 -0.159397 1 O s
41 -0.155079 2 C py 66 0.155523 3 C py
12 0.143972 1 O py 182 0.136706 7 C py
4 0.129870 1 O py 130 0.128534 5 C s
Vector 35 Occ=2.000000D+00 E=-2.985348D-01
MO Center= -3.7D-01, 6.7D-01, 5.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.243561 1 O pz 299 0.240849 11 O pz
13 0.216027 1 O pz 303 0.212415 11 O pz
5 0.166144 1 O pz 295 0.164159 11 O pz
154 -0.135647 6 C pz 96 -0.120160 4 C pz
183 -0.119018 7 C pz 67 -0.117073 3 C pz
Vector 36 Occ=2.000000D+00 E=-2.753039D-01
MO Center= 1.1D+00, -2.1D+00, -1.9D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.305765 3 C s 241 0.263863 9 O pz
270 -0.261723 10 O pz 130 -0.246042 5 C s
217 0.236991 8 N s 245 0.230199 9 O pz
274 -0.229669 10 O pz 237 0.180262 9 O pz
266 -0.179194 10 O pz 239 0.174982 9 O px
Vector 37 Occ=2.000000D+00 E=-2.696028D-01
MO Center= -1.9D-01, 1.2D-01, 1.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.189683 3 C pz 154 -0.188625 6 C pz
96 0.185431 4 C pz 268 0.183096 10 O px
272 0.163271 10 O px 183 -0.156993 7 C pz
71 0.147389 3 C pz 158 -0.147289 6 C pz
100 0.144990 4 C pz 264 0.127133 10 O px
Vector 38 Occ=2.000000D+00 E=-2.589829D-01
MO Center= 9.7D-01, -1.8D+00, -1.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.264320 9 O py 269 0.239396 10 O py
244 0.237807 9 O py 273 0.207005 10 O py
217 -0.196412 8 N s 236 0.184881 9 O py
265 0.169401 10 O py 268 -0.125651 10 O px
272 -0.123147 10 O px 153 0.120360 6 C py
Vector 39 Occ=2.000000D+00 E=-2.378849D-01
MO Center= 1.0D+00, -1.8D+00, -2.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.309117 9 O py 244 0.283697 9 O py
268 0.219006 10 O px 236 0.212762 9 O py
272 0.190732 10 O px 264 0.152454 10 O px
270 -0.149049 10 O pz 273 -0.131126 10 O py
274 -0.126905 10 O pz 269 -0.121780 10 O py
Vector 40 Occ=2.000000D+00 E=-2.106244D-01
MO Center= -4.6D-01, 7.0D-01, 6.7D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.206039 1 O pz 299 -0.195710 11 O pz
13 0.193884 1 O pz 38 -0.184171 2 C pz
303 -0.184523 11 O pz 125 0.179983 5 C pz
42 -0.166178 2 C pz 129 0.162868 5 C pz
5 0.140891 1 O pz 183 -0.138870 7 C pz
Vector 41 Occ=0.000000D+00 E=-1.212077D-01
MO Center= 6.0D-01, -1.1D+00, -1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.314241 3 C s 216 -0.255039 8 N pz
212 -0.240303 8 N pz 130 -0.209334 5 C s
245 0.205209 9 O pz 274 0.196967 10 O pz
241 0.194815 9 O pz 270 0.184397 10 O pz
71 -0.166812 3 C pz 214 -0.162524 8 N px
Vector 42 Occ=0.000000D+00 E=-6.299606D-02
MO Center= -5.5D-02, 5.5D-01, 1.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.445599 4 C pz 100 0.330671 4 C pz
162 -0.326049 6 C pz 191 0.315317 7 C pz
75 -0.295893 3 C pz 187 0.279293 7 C pz
96 0.238570 4 C pz 220 0.227979 8 N pz
246 0.206913 9 O s 71 -0.203504 3 C pz
Vector 43 Occ=0.000000D+00 E=-4.100695D-02
MO Center= -3.1D-01, 1.7D+00, 2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.787704 2 C s 343 -0.788404 14 H s
333 -0.770335 13 H s 217 0.624785 8 N s
74 0.532995 3 C py 161 0.497027 6 C py
101 -0.455508 4 C s 103 0.451540 4 C py
45 0.443221 2 C py 188 0.411540 7 C s
Vector 44 Occ=0.000000D+00 E=-3.929204D-02
MO Center= -1.2D+00, 1.6D+00, -1.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.061893 2 C s 333 -0.937284 13 H s
343 -0.738936 14 H s 74 0.699153 3 C py
72 0.660495 3 C s 102 0.624409 4 C px
101 -0.494849 4 C s 161 0.483723 6 C py
323 -0.458186 12 H s 45 0.394606 2 C py
Vector 45 Occ=0.000000D+00 E=-3.467185D-02
MO Center= 1.1D-01, 2.3D+00, 8.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -1.692421 4 C s 43 1.664725 2 C s
72 1.356800 3 C s 103 -1.186498 4 C py
343 1.119434 14 H s 130 -1.094419 5 C s
74 0.986502 3 C py 73 0.956284 3 C px
102 0.837031 4 C px 333 -0.700414 13 H s
Vector 46 Occ=0.000000D+00 E=-9.163606D-03
MO Center= -3.3D-01, 2.7D+00, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.502043 4 C s 72 2.430739 3 C s
333 -1.769727 13 H s 343 -1.663122 14 H s
217 -1.095374 8 N s 43 -1.003510 2 C s
73 -0.938547 3 C px 323 0.849221 12 H s
102 0.800392 4 C px 363 0.794279 16 H s
Vector 47 Occ=0.000000D+00 E= 8.547115D-03
MO Center= -1.1D+00, -1.0D+00, 1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 3.566159 15 H s 43 -3.224274 2 C s
102 -3.175848 4 C px 190 3.046132 7 C py
101 2.895740 4 C s 161 -2.806598 6 C py
217 -2.560847 8 N s 132 2.129025 5 C py
45 -1.797317 2 C py 189 1.805012 7 C px
Vector 48 Occ=0.000000D+00 E= 2.165050D-02
MO Center= -9.3D-01, 5.9D-01, 1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.910132 3 C s 130 -4.179172 5 C s
333 -3.617195 13 H s 217 3.486837 8 N s
102 3.088934 4 C px 74 2.764778 3 C py
353 2.592979 15 H s 132 -2.199188 5 C py
159 -2.177703 6 C s 188 -1.854209 7 C s
Vector 49 Occ=0.000000D+00 E= 3.379702D-02
MO Center= -2.9D-01, 2.1D+00, -1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.918344 14 H s 103 -4.616222 4 C py
333 -3.877773 13 H s 72 3.342647 3 C s
101 -3.334067 4 C s 74 3.059066 3 C py
43 2.820644 2 C s 130 -1.978486 5 C s
363 -1.704840 16 H s 73 1.670659 3 C px
Vector 50 Occ=0.000000D+00 E= 3.818294D-02
MO Center= -5.2D-01, 1.6D+00, 3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 1.195755 9 O s 72 1.019525 3 C s
162 -0.969960 6 C pz 218 -0.859204 8 N px
220 0.834529 8 N pz 343 0.794019 14 H s
275 -0.770296 10 O s 133 0.755175 5 C pz
43 0.724708 2 C s 75 0.676205 3 C pz
Vector 51 Occ=0.000000D+00 E= 5.573020D-02
MO Center= -2.2D-01, 8.6D-01, 3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.889129 3 C s 130 -3.511576 5 C s
159 -2.574034 6 C s 160 -2.089768 6 C px
217 2.087366 8 N s 132 -2.017059 5 C py
101 1.999834 4 C s 44 -1.846339 2 C px
188 -1.782647 7 C s 161 1.659719 6 C py
Vector 52 Occ=0.000000D+00 E= 5.800378D-02
MO Center= -3.0D-01, -2.2D-01, -2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.619308 3 C s 130 -6.117911 5 C s
159 -3.889854 6 C s 102 3.759392 4 C px
132 -3.623472 5 C py 44 -3.358905 2 C px
161 3.251711 6 C py 73 3.228527 3 C px
160 -2.964127 6 C px 333 2.845941 13 H s
Vector 53 Occ=0.000000D+00 E= 6.161936D-02
MO Center= -8.2D-01, 2.1D+00, 2.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.347482 2 C s 323 -2.066138 12 H s
130 2.034173 5 C s 102 2.023339 4 C px
343 -2.017171 14 H s 188 1.905121 7 C s
45 1.872231 2 C py 73 -1.841510 3 C px
159 1.849889 6 C s 333 -1.681820 13 H s
Vector 54 Occ=0.000000D+00 E= 6.899839D-02
MO Center= 6.5D-01, 1.1D+00, -6.3D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.937039 4 C s 43 -4.802666 2 C s
44 -3.972221 2 C px 74 -3.553038 3 C py
102 -3.423027 4 C px 363 3.256236 16 H s
73 -2.903118 3 C px 353 -2.915928 15 H s
190 -2.677690 7 C py 323 -2.519182 12 H s
Vector 55 Occ=0.000000D+00 E= 7.165391D-02
MO Center= -3.4D-01, 4.6D-01, 8.9D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.618596 3 C s 102 1.618618 4 C px
132 -1.506473 5 C py 130 -1.448763 5 C s
75 -1.199843 3 C pz 343 -0.833912 14 H s
101 0.809608 4 C s 133 0.793551 5 C pz
161 0.790691 6 C py 159 -0.717908 6 C s
Vector 56 Occ=0.000000D+00 E= 8.086344D-02
MO Center= -9.4D-01, 1.5D+00, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.187988 3 C s 102 9.260508 4 C px
130 -8.596278 5 C s 132 -6.358704 5 C py
73 6.249098 3 C px 43 5.739666 2 C s
343 -5.355537 14 H s 159 -3.622774 6 C s
323 2.226102 12 H s 161 2.069818 6 C py
Vector 57 Occ=0.000000D+00 E= 9.245991D-02
MO Center= -9.0D-01, 2.4D+00, 6.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 -6.191198 13 H s 101 5.932965 4 C s
73 -4.766113 3 C px 161 4.381815 6 C py
43 -4.174810 2 C s 74 3.370533 3 C py
130 3.276589 5 C s 217 3.266986 8 N s
103 2.889106 4 C py 45 -2.439610 2 C py
Vector 58 Occ=0.000000D+00 E= 9.445556D-02
MO Center= -2.5D-01, 7.4D-01, 3.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.997244 2 C s 102 9.841709 4 C px
101 -9.323804 4 C s 72 8.792817 3 C s
73 8.473294 3 C px 130 -7.705116 5 C s
132 -5.149864 5 C py 343 -4.505768 14 H s
74 3.532855 3 C py 45 3.140314 2 C py
Vector 59 Occ=0.000000D+00 E= 9.820486D-02
MO Center= -6.7D-01, 7.2D-01, -1.8D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.740389 2 C pz 217 2.451990 8 N s
43 -2.081237 2 C s 133 -2.076147 5 C pz
191 -1.844009 7 C pz 72 -1.827876 3 C s
162 1.809848 6 C pz 101 1.729860 4 C s
102 -1.676011 4 C px 74 -1.520093 3 C py
Vector 60 Occ=0.000000D+00 E= 1.030511D-01
MO Center= 3.4D-01, 8.4D-01, -1.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.169658 4 C s 217 8.129873 8 N s
131 6.361296 5 C px 72 6.276661 3 C s
43 -5.311724 2 C s 74 -5.291964 3 C py
44 -5.241889 2 C px 159 -5.084989 6 C s
333 4.599249 13 H s 130 -4.493681 5 C s
Vector 61 Occ=0.000000D+00 E= 1.069228D-01
MO Center= -4.4D-01, -3.3D-02, 3.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.384450 3 C s 101 9.003634 4 C s
130 -7.582009 5 C s 132 -6.416027 5 C py
43 -5.188190 2 C s 45 -5.060861 2 C py
159 -4.880952 6 C s 103 -4.315876 4 C py
74 -4.168970 3 C py 333 3.895874 13 H s
Vector 62 Occ=0.000000D+00 E= 1.136824D-01
MO Center= -2.7D-02, 5.0D-01, -1.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.637333 3 C s 101 5.030370 4 C s
43 -4.166991 2 C s 45 -3.856936 2 C py
130 -3.843949 5 C s 133 -3.418249 5 C pz
132 -2.414356 5 C py 104 2.216187 4 C pz
103 -2.196734 4 C py 73 -2.161673 3 C px
Vector 63 Occ=0.000000D+00 E= 1.152912D-01
MO Center= -4.1D-01, 4.6D-01, 9.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 3.145944 6 C pz 43 3.127934 2 C s
101 -2.802206 4 C s 75 2.774059 3 C pz
73 2.453983 3 C px 104 -2.176381 4 C pz
46 -2.150956 2 C pz 102 1.959200 4 C px
45 1.713538 2 C py 130 -1.510911 5 C s
Vector 64 Occ=0.000000D+00 E= 1.206134D-01
MO Center= -7.5D-01, 1.1D+00, 8.5D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.233972 3 C s 101 17.004849 4 C s
43 -15.112732 2 C s 45 -10.915077 2 C py
103 -10.871148 4 C py 130 -9.911006 5 C s
343 7.819829 14 H s 188 -7.569376 7 C s
73 -7.224314 3 C px 159 -7.006315 6 C s
Vector 65 Occ=0.000000D+00 E= 1.232927D-01
MO Center= -1.2D+00, -1.4D-01, 1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -23.883999 4 C s 43 23.245810 2 C s
73 12.446066 3 C px 45 11.037139 2 C py
190 -8.216175 7 C py 74 8.137740 3 C py
353 -8.015773 15 H s 217 7.135284 8 N s
188 6.223383 7 C s 102 6.147141 4 C px
Vector 66 Occ=0.000000D+00 E= 1.308343D-01
MO Center= 6.8D-02, 8.0D-01, -4.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.078854 4 C s 72 17.133329 3 C s
130 -12.031853 5 C s 43 -11.955783 2 C s
132 -11.360731 5 C py 159 -8.446060 6 C s
74 -7.604723 3 C py 188 -5.834672 7 C s
102 5.651525 4 C px 45 -4.289080 2 C py
Vector 67 Occ=0.000000D+00 E= 1.431876D-01
MO Center= 1.9D-01, 3.1D-01, 1.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.474173 3 C s 102 14.189723 4 C px
130 -11.025425 5 C s 132 -9.949994 5 C py
131 -8.616695 5 C px 343 -7.915392 14 H s
189 -5.437464 7 C px 353 -5.144709 15 H s
190 -4.851221 7 C py 73 4.175682 3 C px
Vector 68 Occ=0.000000D+00 E= 1.478639D-01
MO Center= 4.6D-02, 2.1D-01, 1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.922458 3 C s 132 -9.932000 5 C py
130 -8.959483 5 C s 162 -8.081095 6 C pz
101 7.091244 4 C s 275 -6.397280 10 O s
159 -5.720496 6 C s 246 5.595771 9 O s
191 5.134600 7 C pz 220 5.124406 8 N pz
Vector 69 Occ=0.000000D+00 E= 1.589393D-01
MO Center= -1.8D-01, 7.0D-02, 6.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.597249 3 C s 130 -16.325161 5 C s
132 -13.624367 5 C py 102 12.743885 4 C px
159 -8.840738 6 C s 73 5.535302 3 C px
75 -5.339078 3 C pz 188 -5.319729 7 C s
46 5.232768 2 C pz 133 -4.992279 5 C pz
Vector 70 Occ=0.000000D+00 E= 1.646899D-01
MO Center= -3.2D-01, 4.8D-01, -8.4D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 35.595530 3 C s 130 -24.833674 5 C s
102 18.978205 4 C px 132 -17.438113 5 C py
159 -12.998902 6 C s 217 10.771759 8 N s
103 -7.822755 4 C py 188 -7.306588 7 C s
101 6.935007 4 C s 161 6.725702 6 C py
Vector 71 Occ=0.000000D+00 E= 1.689838D-01
MO Center= -4.0D-01, 3.5D-01, -1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.952699 3 C s 130 -23.694803 5 C s
102 17.120249 4 C px 132 -16.067695 5 C py
159 -12.637084 6 C s 73 12.517170 3 C px
44 -9.830674 2 C px 160 -9.648704 6 C px
103 -7.778211 4 C py 217 7.714684 8 N s
Vector 72 Occ=0.000000D+00 E= 1.726782D-01
MO Center= -8.2D-02, -1.7D-01, -1.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.172777 3 C s 43 22.207244 2 C s
73 19.112004 3 C px 130 -18.334801 5 C s
101 -16.087751 4 C s 102 15.464847 4 C px
217 -14.764132 8 N s 103 -9.597624 4 C py
132 -8.547351 5 C py 45 7.700400 2 C py
Vector 73 Occ=0.000000D+00 E= 1.791464D-01
MO Center= -7.9D-01, 7.4D-01, 4.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.740574 3 C s 130 -22.713799 5 C s
101 18.378588 4 C s 132 -16.403707 5 C py
159 -14.027325 6 C s 102 10.856404 4 C px
188 -10.860037 7 C s 44 -10.313372 2 C px
43 -10.217027 2 C s 217 9.361226 8 N s
Vector 74 Occ=0.000000D+00 E= 1.850611D-01
MO Center= -1.5D-01, 4.9D-01, -7.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.970010 4 C s 43 -15.685459 2 C s
73 -14.463270 3 C px 217 -11.921252 8 N s
130 11.026844 5 C s 72 -9.092263 3 C s
161 -8.103063 6 C py 102 -8.053049 4 C px
160 6.850552 6 C px 132 6.573710 5 C py
Vector 75 Occ=0.000000D+00 E= 1.867664D-01
MO Center= -4.6D-02, 3.0D-01, 3.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 60.065417 4 C s 43 -49.443162 2 C s
45 -26.213949 2 C py 73 -23.875099 3 C px
72 20.683547 3 C s 74 -15.321751 3 C py
102 -14.161595 4 C px 159 -11.243365 6 C s
188 -11.192999 7 C s 131 10.540771 5 C px
Vector 76 Occ=0.000000D+00 E= 1.981611D-01
MO Center= 1.8D-01, 1.3D-01, -2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.132625 2 C s 217 -10.231961 8 N s
101 -9.443776 4 C s 102 9.300001 4 C px
73 8.205991 3 C px 72 6.733785 3 C s
161 -6.318938 6 C py 130 -5.507617 5 C s
74 4.381528 3 C py 275 4.367762 10 O s
Vector 77 Occ=0.000000D+00 E= 2.074752D-01
MO Center= -2.3D-01, -1.4D-02, 1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.629672 4 C s 43 -16.516230 2 C s
72 11.334879 3 C s 74 -9.335911 3 C py
45 -7.920697 2 C py 130 -7.578440 5 C s
159 -6.871817 6 C s 188 -6.200815 7 C s
132 -5.285642 5 C py 73 -5.055943 3 C px
Vector 78 Occ=0.000000D+00 E= 2.092174D-01
MO Center= 5.5D-01, -1.6D-01, 2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.329772 3 C s 130 -15.193611 5 C s
217 -13.593754 8 N s 102 10.913528 4 C px
132 -10.579741 5 C py 103 -8.962931 4 C py
161 -5.728713 6 C py 159 -5.550510 6 C s
160 4.450481 6 C px 246 4.421943 9 O s
Vector 79 Occ=0.000000D+00 E= 2.183869D-01
MO Center= 1.8D-01, 5.7D-01, 2.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 44.716879 3 C s 130 -32.692198 5 C s
102 26.313444 4 C px 43 17.240217 2 C s
132 -17.245699 5 C py 103 -15.138772 4 C py
73 14.878796 3 C px 159 -13.920412 6 C s
74 12.457412 3 C py 101 -9.039291 4 C s
Vector 80 Occ=0.000000D+00 E= 2.295293D-01
MO Center= -7.3D-01, 4.0D-02, 2.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.608850 4 C s 43 -15.365812 2 C s
72 12.768750 3 C s 132 -10.766049 5 C py
73 -8.771136 3 C px 189 7.857390 7 C px
45 -6.567935 2 C py 44 -5.790059 2 C px
74 -5.787338 3 C py 161 5.526502 6 C py
Vector 81 Occ=0.000000D+00 E= 2.394787D-01
MO Center= -9.0D-01, 6.3D-01, 2.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 20.372986 4 C px 72 19.386189 3 C s
43 18.661506 2 C s 130 -16.902003 5 C s
73 16.273241 3 C px 132 -12.762469 5 C py
101 -11.537450 4 C s 343 -6.713452 14 H s
217 -6.211766 8 N s 45 5.736640 2 C py
Vector 82 Occ=0.000000D+00 E= 2.478289D-01
MO Center= -6.4D-01, -2.2D-01, -4.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.127485 3 C s 43 14.971510 2 C s
130 -13.914370 5 C s 103 -11.814188 4 C py
73 11.331335 3 C px 102 11.128715 4 C px
74 10.491828 3 C py 101 -10.447930 4 C s
190 -10.086415 7 C py 160 -9.906797 6 C px
Vector 83 Occ=0.000000D+00 E= 2.480643D-01
MO Center= -5.1D-01, -5.3D-02, 2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 34.324748 3 C s 43 33.861856 2 C s
102 27.931142 4 C px 101 -26.200203 4 C s
130 -26.004738 5 C s 73 25.539723 3 C px
132 -18.055464 5 C py 103 -11.925274 4 C py
74 10.560676 3 C py 45 9.929209 2 C py
Vector 84 Occ=0.000000D+00 E= 2.546149D-01
MO Center= -2.4D-01, 8.4D-01, -2.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.483389 2 C s 102 25.954675 4 C px
73 25.220756 3 C px 72 24.652002 3 C s
101 -23.441800 4 C s 130 -23.194560 5 C s
132 -10.582932 5 C py 45 9.773252 2 C py
103 -7.197334 4 C py 74 6.544353 3 C py
Vector 85 Occ=0.000000D+00 E= 2.605468D-01
MO Center= 5.9D-03, 4.5D-01, -1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 55.016946 3 C s 130 -35.929735 5 C s
101 31.091221 4 C s 132 -29.611869 5 C py
159 -21.123796 6 C s 102 20.870728 4 C px
45 -14.897888 2 C py 188 -14.389601 7 C s
43 -14.064292 2 C s 160 -10.440674 6 C px
Vector 86 Occ=0.000000D+00 E= 2.703820D-01
MO Center= 8.9D-01, 2.9D-01, -3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 6.028375 5 C pz 72 5.792473 3 C s
130 -5.084182 5 C s 162 -4.827250 6 C pz
217 4.624072 8 N s 102 4.518848 4 C px
44 4.142853 2 C px 104 -3.815105 4 C pz
46 -3.750200 2 C pz 43 3.527732 2 C s
Vector 87 Occ=0.000000D+00 E= 2.728331D-01
MO Center= 1.1D+00, -6.0D-01, 2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -26.569193 4 C s 43 26.096095 2 C s
102 19.031789 4 C px 73 18.698685 3 C px
130 -16.825653 5 C s 72 16.626107 3 C s
217 9.999149 8 N s 74 9.337464 3 C py
45 8.885940 2 C py 103 -8.880189 4 C py
Vector 88 Occ=0.000000D+00 E= 2.865317D-01
MO Center= 1.7D-01, -5.6D-01, 3.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -13.256896 4 C s 43 12.674887 2 C s
74 11.400481 3 C py 102 7.247080 4 C px
219 -6.839711 8 N py 217 -6.522065 8 N s
162 -6.037221 6 C pz 246 5.928589 9 O s
333 -5.278625 13 H s 220 5.205441 8 N pz
Vector 89 Occ=0.000000D+00 E= 2.907994D-01
MO Center= 1.3D-01, 6.8D-01, -4.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 12.643093 4 C py 343 -8.516174 14 H s
102 6.132195 4 C px 161 5.770372 6 C py
72 -5.288072 3 C s 44 5.218133 2 C px
188 5.111515 7 C s 130 4.795548 5 C s
162 4.756013 6 C pz 159 4.636019 6 C s
Vector 90 Occ=0.000000D+00 E= 2.965630D-01
MO Center= -1.9D-02, 1.1D-01, -1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 -9.885285 7 C py 103 9.475504 4 C py
45 8.604577 2 C py 74 -8.268235 3 C py
72 -7.781677 3 C s 161 6.518774 6 C py
333 5.809027 13 H s 131 -5.570660 5 C px
43 5.193619 2 C s 343 -5.034458 14 H s
Vector 91 Occ=0.000000D+00 E= 2.979326D-01
MO Center= -5.5D-01, 3.3D-01, 2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.608558 4 C s 43 -26.398722 2 C s
72 25.484155 3 C s 45 -17.999566 2 C py
130 -16.966783 5 C s 132 -12.888192 5 C py
159 -12.577437 6 C s 188 -11.874874 7 C s
189 8.122113 7 C px 73 -7.090478 3 C px
Vector 92 Occ=0.000000D+00 E= 3.083385D-01
MO Center= 3.6D-01, -6.6D-01, -2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.256160 2 C s 101 -17.617976 4 C s
73 16.354865 3 C px 72 15.984806 3 C s
102 15.861478 4 C px 130 -11.595225 5 C s
132 -10.194885 5 C py 190 -10.030282 7 C py
45 9.131556 2 C py 103 -7.497657 4 C py
Vector 93 Occ=0.000000D+00 E= 3.149648D-01
MO Center= 6.8D-02, -1.3D-01, -8.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.142874 3 C s 130 -22.919397 5 C s
101 22.717802 4 C s 132 -16.527540 5 C py
159 -15.688607 6 C s 160 -14.501700 6 C px
189 12.140412 7 C px 74 -11.991480 3 C py
43 -11.746291 2 C s 44 -10.109153 2 C px
Vector 94 Occ=0.000000D+00 E= 3.212910D-01
MO Center= -6.0D-03, -4.7D-01, -1.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -20.385227 4 C s 43 19.470377 2 C s
45 11.454440 2 C py 73 11.210576 3 C px
102 6.854894 4 C px 103 5.253253 4 C py
14 -5.103415 1 O s 353 4.252469 15 H s
343 -3.955006 14 H s 97 3.878453 4 C s
Vector 95 Occ=0.000000D+00 E= 3.271061D-01
MO Center= 1.4D+00, -3.6D-01, -1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.783068 3 C s 132 -19.151807 5 C py
130 -17.215278 5 C s 102 12.678171 4 C px
159 -10.631678 6 C s 161 9.851928 6 C py
73 9.511896 3 C px 304 -7.345677 11 O s
131 6.802050 5 C px 190 -6.827732 7 C py
Vector 96 Occ=0.000000D+00 E= 3.305909D-01
MO Center= -1.1D+00, -5.0D-01, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.275202 3 C s 14 7.015348 1 O s
132 -6.571133 5 C py 130 -6.520746 5 C s
101 6.309816 4 C s 43 -5.867306 2 C s
219 -5.634580 8 N py 159 -4.497481 6 C s
155 4.471415 6 C s 102 3.771417 4 C px
Vector 97 Occ=0.000000D+00 E= 3.480773D-01
MO Center= 2.9D-01, -2.6D-01, 2.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.314608 2 C s 101 -21.142112 4 C s
102 17.222724 4 C px 73 12.419082 3 C px
189 -10.943382 7 C px 131 -10.491949 5 C px
72 10.404798 3 C s 160 9.769402 6 C px
130 -9.434982 5 C s 132 -8.372710 5 C py
Vector 98 Occ=0.000000D+00 E= 3.509906D-01
MO Center= -2.5D-01, -9.1D-01, 3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 37.655903 3 C s 101 32.297344 4 C s
130 -23.848549 5 C s 43 -20.888080 2 C s
132 -16.837831 5 C py 159 -15.942929 6 C s
45 -14.365928 2 C py 188 -11.315794 7 C s
103 -9.051775 4 C py 102 7.174459 4 C px
Vector 99 Occ=0.000000D+00 E= 3.553945D-01
MO Center= -3.7D-01, -4.7D-01, 3.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 40.989682 3 C s 130 -27.842315 5 C s
132 -22.303536 5 C py 101 18.523984 4 C s
102 17.198410 4 C px 159 -14.965652 6 C s
189 13.247678 7 C px 160 -11.541588 6 C px
188 -9.311928 7 C s 44 -8.758102 2 C px
Vector 100 Occ=0.000000D+00 E= 3.636946D-01
MO Center= 1.4D+00, -8.0D-01, -3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.003420 2 C s 101 -16.852003 4 C s
73 10.274777 3 C px 102 8.918747 4 C px
45 8.239847 2 C py 217 -7.871317 8 N s
218 -6.318879 8 N px 74 5.287208 3 C py
306 -5.167210 11 O py 126 -4.566536 5 C s
Vector 101 Occ=0.000000D+00 E= 3.860685D-01
MO Center= 6.0D-01, 2.9D-01, -3.4D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 27.288240 3 C s 43 24.358955 2 C s
130 -22.841374 5 C s 102 20.755661 4 C px
73 20.087600 3 C px 101 -19.318636 4 C s
132 -12.724560 5 C py 103 -10.828806 4 C py
217 -10.624190 8 N s 304 9.729356 11 O s
Vector 102 Occ=0.000000D+00 E= 3.875296D-01
MO Center= -5.5D-01, -3.7D-01, 5.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.218708 3 C s 217 23.820334 8 N s
130 -19.364110 5 C s 160 -16.688400 6 C px
44 -15.118134 2 C px 73 14.018625 3 C px
189 13.713301 7 C px 132 -13.373785 5 C py
161 12.999372 6 C py 102 12.090317 4 C px
Vector 103 Occ=0.000000D+00 E= 4.102872D-01
MO Center= -2.0D-01, 1.2D+00, 9.5D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.669765 3 C s 101 18.233224 4 C s
217 15.576881 8 N s 43 -13.064198 2 C s
130 -11.367387 5 C s 132 -10.430652 5 C py
159 -8.083297 6 C s 275 -8.035892 10 O s
45 -7.768023 2 C py 188 -6.782059 7 C s
Vector 104 Occ=0.000000D+00 E= 4.300373D-01
MO Center= 1.5D-02, 3.9D-01, -3.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 27.924884 8 N s 161 12.552590 6 C py
160 -10.765725 6 C px 246 -10.736950 9 O s
130 -7.941754 5 C s 159 -7.877263 6 C s
72 7.660430 3 C s 184 -7.180392 7 C s
275 -6.885285 10 O s 132 -6.706190 5 C py
Vector 105 Occ=0.000000D+00 E= 4.332740D-01
MO Center= -8.9D-01, 9.3D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.522659 3 C s 101 8.616142 4 C s
43 -8.320106 2 C s 44 7.708513 2 C px
45 -7.667813 2 C py 73 -7.183367 3 C px
130 -7.046993 5 C s 68 -7.006938 3 C s
103 -6.794054 4 C py 14 6.197873 1 O s
Vector 106 Occ=0.000000D+00 E= 4.394468D-01
MO Center= -3.4D-01, 1.0D+00, 1.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.152642 8 N s 246 -6.793714 9 O s
160 -6.552864 6 C px 161 5.925838 6 C py
190 -4.858468 7 C py 218 4.881270 8 N px
101 4.641884 4 C s 44 -4.009975 2 C px
189 3.830827 7 C px 162 3.494882 6 C pz
Vector 107 Occ=0.000000D+00 E= 4.460591D-01
MO Center= -3.7D-01, 8.6D-01, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 8.417125 11 O s 101 8.007787 4 C s
184 7.612558 7 C s 246 7.552816 9 O s
74 -7.080083 3 C py 97 -6.729206 4 C s
72 6.279629 3 C s 130 -6.181055 5 C s
43 -6.148816 2 C s 188 -6.054902 7 C s
Vector 108 Occ=0.000000D+00 E= 4.655200D-01
MO Center= 4.5D-01, 4.4D-01, -7.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.872041 4 C s 43 -14.186590 2 C s
72 13.224161 3 C s 217 8.261142 8 N s
45 -8.118249 2 C py 132 -7.914119 5 C py
130 -6.793667 5 C s 73 -5.960984 3 C px
159 -5.983962 6 C s 161 4.833347 6 C py
Vector 109 Occ=0.000000D+00 E= 4.689887D-01
MO Center= -1.6D-01, 1.2D-01, 1.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.299132 10 O s 246 -12.570782 9 O s
72 -12.049424 3 C s 218 8.529179 8 N px
132 7.453205 5 C py 220 -6.824972 8 N pz
130 5.840543 5 C s 219 5.267814 8 N py
102 -4.868620 4 C px 184 4.363513 7 C s
Vector 110 Occ=0.000000D+00 E= 4.708785D-01
MO Center= 3.4D-01, -2.8D-01, 6.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 18.884463 9 O s 275 -17.313141 10 O s
218 -13.627147 8 N px 220 9.950371 8 N pz
72 6.720936 3 C s 219 -6.257120 8 N py
162 -5.750222 6 C pz 189 -5.686514 7 C px
132 -4.664904 5 C py 160 4.136866 6 C px
Vector 111 Occ=0.000000D+00 E= 4.881439D-01
MO Center= -1.2D+00, 8.2D-01, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.550002 3 C s 130 -23.357712 5 C s
102 17.549065 4 C px 132 -17.092754 5 C py
73 11.128659 3 C px 159 -11.151809 6 C s
44 -7.011910 2 C px 188 -6.858225 7 C s
101 6.800697 4 C s 14 -6.729617 1 O s
Vector 112 Occ=0.000000D+00 E= 4.974322D-01
MO Center= -3.5D-01, 2.7D-01, -1.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.637926 3 C s 101 13.086986 4 C s
130 -9.818936 5 C s 43 -9.088892 2 C s
132 -8.585447 5 C py 155 -8.104231 6 C s
159 -6.533997 6 C s 188 -5.398108 7 C s
45 -5.177022 2 C py 189 4.745825 7 C px
Vector 113 Occ=0.000000D+00 E= 5.044443D-01
MO Center= -1.7D-01, 9.5D-01, 1.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.743919 3 C s 101 10.706862 4 C s
217 9.542637 8 N s 130 -8.990683 5 C s
132 -8.854677 5 C py 43 -8.147242 2 C s
159 -7.427959 6 C s 155 -7.374203 6 C s
161 5.999103 6 C py 188 -5.801933 7 C s
Vector 114 Occ=0.000000D+00 E= 5.120277D-01
MO Center= -2.8D-01, 8.7D-01, 2.0D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.559795 2 C s 101 -10.589974 4 C s
102 7.179768 4 C px 73 6.699960 3 C px
72 6.661220 3 C s 39 6.395535 2 C s
126 -5.830268 5 C s 74 5.458932 3 C py
130 -5.085782 5 C s 45 4.912507 2 C py
Vector 115 Occ=0.000000D+00 E= 5.172107D-01
MO Center= 6.3D-01, 9.9D-01, 3.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -29.857178 4 C s 43 29.687154 2 C s
73 16.061464 3 C px 102 13.652832 4 C px
45 12.661928 2 C py 74 11.367534 3 C py
126 -8.010099 5 C s 39 6.669062 2 C s
155 6.581630 6 C s 103 -6.286938 4 C py
Vector 116 Occ=0.000000D+00 E= 5.241974D-01
MO Center= -1.5D+00, 7.0D-01, 1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.493095 3 C s 130 -25.869971 5 C s
102 21.057977 4 C px 132 -17.200677 5 C py
73 16.564833 3 C px 43 14.643121 2 C s
159 -11.256318 6 C s 103 -9.257741 4 C py
101 -8.943769 4 C s 126 -7.325083 5 C s
Vector 117 Occ=0.000000D+00 E= 5.406491D-01
MO Center= -5.3D-01, 6.9D-01, 8.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.154331 3 C s 130 -24.139962 5 C s
102 16.761878 4 C px 73 15.090397 3 C px
132 -14.714212 5 C py 159 -11.703482 6 C s
43 11.209469 2 C s 103 -8.505793 4 C py
126 8.498042 5 C s 68 -7.229107 3 C s
Vector 118 Occ=0.000000D+00 E= 5.472835D-01
MO Center= -8.0D-01, 1.0D+00, 1.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 10.638788 4 C px 43 7.949742 2 C s
72 7.852684 3 C s 132 -7.421354 5 C py
130 -6.214748 5 C s 161 5.941191 6 C py
39 -5.647742 2 C s 101 -5.252238 4 C s
73 4.347852 3 C px 343 -4.140156 14 H s
Vector 119 Occ=0.000000D+00 E= 5.536334D-01
MO Center= -9.1D-02, 1.1D+00, -2.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 12.986337 4 C px 43 10.965609 2 C s
72 8.598473 3 C s 132 -8.187944 5 C py
101 -7.957947 4 C s 217 7.566495 8 N s
130 -7.182184 5 C s 161 6.562340 6 C py
39 -5.662657 2 C s 73 5.653412 3 C px
Vector 120 Occ=0.000000D+00 E= 5.674114D-01
MO Center= -3.9D-01, 1.2D+00, 2.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.845336 8 N s 101 -4.433066 4 C s
155 -4.449322 6 C s 43 3.981728 2 C s
161 3.763744 6 C py 97 3.698633 4 C s
246 -3.258570 9 O s 45 2.888410 2 C py
103 2.781660 4 C py 72 -2.364393 3 C s
Vector 121 Occ=0.000000D+00 E= 5.796273D-01
MO Center= -3.1D-01, 4.5D-01, 1.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.061432 8 N s 68 7.246856 3 C s
39 -6.277288 2 C s 246 -5.450331 9 O s
161 4.954541 6 C py 74 3.403055 3 C py
101 -2.958101 4 C s 160 -2.710636 6 C px
185 -2.276806 7 C px 332 -2.118686 13 H s
Vector 122 Occ=0.000000D+00 E= 5.909567D-01
MO Center= -1.5D-01, 1.5D+00, 9.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.082298 4 C s 74 -10.901571 3 C py
43 -9.711137 2 C s 68 -9.026957 3 C s
103 9.046932 4 C py 132 -7.946714 5 C py
97 7.576891 4 C s 126 -6.155872 5 C s
342 -5.825685 14 H s 39 5.192648 2 C s
Vector 123 Occ=0.000000D+00 E= 5.937435D-01
MO Center= -4.6D-01, 7.8D-01, -6.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -16.527314 4 C s 43 16.193455 2 C s
73 13.238342 3 C px 45 8.955356 2 C py
190 -7.198266 7 C py 184 6.499651 7 C s
102 5.830730 4 C px 68 -5.274341 3 C s
130 -4.826054 5 C s 352 -4.603096 15 H s
Vector 124 Occ=0.000000D+00 E= 6.066675D-01
MO Center= -6.0D-01, 8.8D-01, 2.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -22.123940 4 C s 43 21.532791 2 C s
73 13.025056 3 C px 45 12.336671 2 C py
97 10.991235 4 C s 102 8.573931 4 C px
184 8.603569 7 C s 189 -7.448752 7 C px
68 -6.449402 3 C s 190 -5.287561 7 C py
Vector 125 Occ=0.000000D+00 E= 6.173202D-01
MO Center= -5.5D-01, 1.3D+00, 4.2D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.429292 3 C s 102 15.843003 4 C px
43 14.840828 2 C s 130 -13.379773 5 C s
97 13.126365 4 C s 101 -11.653678 4 C s
74 9.653106 3 C py 132 -8.612779 5 C py
73 7.593898 3 C px 190 5.687685 7 C py
Vector 126 Occ=0.000000D+00 E= 6.245658D-01
MO Center= -4.8D-01, 8.7D-01, 8.1D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.627387 2 C s 126 9.482244 5 C s
217 7.641007 8 N s 155 -6.589955 6 C s
246 -5.213556 9 O s 43 5.158139 2 C s
101 -5.065485 4 C s 68 -3.967580 3 C s
304 -3.911243 11 O s 14 -3.001061 1 O s
Vector 127 Occ=0.000000D+00 E= 6.265686D-01
MO Center= -5.0D-01, 9.1D-01, -1.3D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.213659 5 C s 39 11.881004 2 C s
68 -8.287270 3 C s 155 -8.165317 6 C s
72 8.079757 3 C s 217 7.619007 8 N s
43 6.918389 2 C s 101 -5.641083 4 C s
102 5.584858 4 C px 130 -5.382161 5 C s
Vector 128 Occ=0.000000D+00 E= 6.440250D-01
MO Center= -2.6D-01, 6.5D-01, 7.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.214203 2 C s 101 -8.883715 4 C s
39 8.007738 2 C s 45 8.035306 2 C py
103 7.650747 4 C py 102 6.598298 4 C px
190 -6.514812 7 C py 161 6.219679 6 C py
68 5.746767 3 C s 131 -5.774481 5 C px
Vector 129 Occ=0.000000D+00 E= 6.457021D-01
MO Center= -8.1D-01, 2.6D-01, -7.5D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.956544 6 C s 184 5.113137 7 C s
217 -4.243769 8 N s 97 -3.582657 4 C s
213 -3.568186 8 N s 185 -3.398114 7 C px
68 -3.314784 3 C s 128 3.229252 5 C py
41 3.066822 2 C py 39 -2.816047 2 C s
Vector 130 Occ=0.000000D+00 E= 6.690708D-01
MO Center= -5.4D-01, 1.4D-01, 1.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.364076 6 C s 217 -7.949630 8 N s
72 -7.512808 3 C s 39 -6.202745 2 C s
130 5.200916 5 C s 132 4.936970 5 C py
102 -4.681899 4 C px 161 -4.166590 6 C py
275 4.148312 10 O s 185 -3.548936 7 C px
Vector 131 Occ=0.000000D+00 E= 6.866892D-01
MO Center= 1.3D+00, 2.0D-01, -7.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.619049 8 N s 217 -5.013610 8 N s
101 3.631253 4 C s 161 -3.457098 6 C py
126 3.289661 5 C s 97 -3.195664 4 C s
184 -2.561126 7 C s 43 -1.989426 2 C s
209 -1.836221 8 N s 72 1.752433 3 C s
Vector 132 Occ=0.000000D+00 E= 6.897269D-01
MO Center= 1.5D-01, 6.7D-01, 3.1D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.891886 5 C s 43 -12.398620 2 C s
97 -12.197569 4 C s 72 -11.717372 3 C s
68 11.579930 3 C s 101 10.683586 4 C s
102 -8.343975 4 C px 130 8.266010 5 C s
73 -7.921351 3 C px 39 -7.367823 2 C s
Vector 133 Occ=0.000000D+00 E= 7.073673D-01
MO Center= -3.1D-01, 5.1D-01, 2.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.424972 7 C s 155 -10.477495 6 C s
39 -10.185599 2 C s 72 8.540356 3 C s
130 -7.415923 5 C s 101 6.552565 4 C s
132 -5.014522 5 C py 43 -4.888606 2 C s
217 4.866330 8 N s 97 -4.531815 4 C s
Vector 134 Occ=0.000000D+00 E= 7.155559D-01
MO Center= -2.6D-01, -5.2D-01, -1.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.488979 6 C s 184 -9.005650 7 C s
213 8.041555 8 N s 39 7.519960 2 C s
101 6.906691 4 C s 217 -5.012148 8 N s
43 -4.589157 2 C s 73 -3.789061 3 C px
185 -3.459022 7 C px 68 -3.324026 3 C s
Vector 135 Occ=0.000000D+00 E= 7.330309D-01
MO Center= -5.7D-01, 5.8D-01, 1.1D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.167717 4 C s 43 -2.469725 2 C s
73 -1.609761 3 C px 45 -1.416705 2 C py
39 1.361892 2 C s 187 1.364656 7 C pz
275 -1.322032 10 O s 158 -1.247036 6 C pz
246 1.197372 9 O s 220 1.126268 8 N pz
Vector 136 Occ=0.000000D+00 E= 7.443550D-01
MO Center= -1.1D+00, 8.7D-01, 3.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.609204 4 C s 184 -7.044325 7 C s
43 -6.516095 2 C s 155 5.721843 6 C s
39 5.161536 2 C s 45 -3.416734 2 C py
73 -3.431589 3 C px 185 -2.862838 7 C px
74 -2.778237 3 C py 102 -2.600690 4 C px
Vector 137 Occ=0.000000D+00 E= 7.626179D-01
MO Center= -1.3D-01, 1.7D-01, 5.5D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.614327 7 C s 39 7.092899 2 C s
213 -5.395975 8 N s 155 5.033646 6 C s
101 4.527516 4 C s 43 -4.128031 2 C s
156 -3.748585 6 C px 74 -3.092987 3 C py
128 -3.097762 5 C py 14 -2.912464 1 O s
Vector 138 Occ=0.000000D+00 E= 7.770702D-01
MO Center= -6.6D-01, 1.3D+00, 1.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.249754 2 C py 128 -8.717383 5 C py
69 8.166213 3 C px 184 7.475731 7 C s
98 6.740014 4 C px 68 -6.389917 3 C s
185 -6.231195 7 C px 70 6.061746 3 C py
99 -5.882871 4 C py 101 5.477508 4 C s
Vector 139 Occ=0.000000D+00 E= 7.898075D-01
MO Center= 6.0D-02, 6.4D-01, -3.8D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.160832 7 C s 72 -7.717519 3 C s
41 7.132740 2 C py 132 5.420462 5 C py
155 -5.389580 6 C s 157 -5.154205 6 C py
102 -5.056753 4 C px 130 4.876777 5 C s
126 4.269382 5 C s 69 4.077443 3 C px
Vector 140 Occ=0.000000D+00 E= 8.029086D-01
MO Center= 2.9D-01, 3.6D-01, 2.5D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.040473 3 C s 130 -9.981973 5 C s
102 7.196804 4 C px 132 -6.997836 5 C py
68 -6.943860 3 C s 155 5.482266 6 C s
101 5.316061 4 C s 159 -5.155140 6 C s
103 -4.250417 4 C py 14 4.155460 1 O s
Vector 141 Occ=0.000000D+00 E= 8.121841D-01
MO Center= 6.5D-02, -6.7D-01, -1.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.892532 8 N s 72 6.514063 3 C s
126 5.493891 5 C s 155 5.116708 6 C s
41 4.577915 2 C py 102 4.427506 4 C px
130 -4.318331 5 C s 184 4.256698 7 C s
68 -4.198538 3 C s 132 -3.998194 5 C py
Vector 142 Occ=0.000000D+00 E= 8.263785D-01
MO Center= 1.7D-01, -2.0D-01, 4.7D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.042254 5 C s 157 -6.995891 6 C py
213 -6.455828 8 N s 217 5.853770 8 N s
102 -5.669878 4 C px 72 -5.631638 3 C s
132 5.236105 5 C py 41 5.175775 2 C py
39 -4.834482 2 C s 189 4.458578 7 C px
Vector 143 Occ=0.000000D+00 E= 8.544825D-01
MO Center= 1.8D-01, 1.6D-01, -1.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.653039 7 C s 156 11.354996 6 C px
128 9.022498 5 C py 97 -8.100790 4 C s
213 -7.043510 8 N s 185 5.849832 7 C px
72 -5.164134 3 C s 40 -4.951767 2 C px
98 -4.336398 4 C px 101 -4.298115 4 C s
Vector 144 Occ=0.000000D+00 E= 8.686528D-01
MO Center= 2.0D-01, 1.8D-01, -4.3D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.679594 3 C s 130 -11.274834 5 C s
132 -9.182259 5 C py 101 7.615283 4 C s
159 -6.603193 6 C s 102 6.022955 4 C px
156 -5.385476 6 C px 217 5.320798 8 N s
126 4.939634 5 C s 157 -4.826475 6 C py
Vector 145 Occ=0.000000D+00 E= 8.765172D-01
MO Center= -3.7D-01, -2.8D-01, 6.8D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 6.514408 7 C px 73 6.298132 3 C px
217 -6.225105 8 N s 72 6.073452 3 C s
275 5.915610 10 O s 130 -5.697459 5 C s
43 5.222144 2 C s 44 -5.135448 2 C px
184 5.020958 7 C s 160 -4.909721 6 C px
Vector 146 Occ=0.000000D+00 E= 9.038518D-01
MO Center= -1.1D-01, 3.1D-01, 1.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.224308 7 C s 97 -7.734116 4 C s
156 7.665218 6 C px 304 7.342702 11 O s
72 7.120872 3 C s 130 -7.013364 5 C s
127 -6.275782 5 C px 102 6.133902 4 C px
128 5.892507 5 C py 43 5.695644 2 C s
Vector 147 Occ=0.000000D+00 E= 9.129860D-01
MO Center= -2.1D-01, 5.7D-01, 3.7D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.123762 4 C s 72 14.044528 3 C s
43 -11.951720 2 C s 130 -9.643905 5 C s
40 8.106964 2 C px 14 7.554328 1 O s
159 -7.185340 6 C s 45 -7.119138 2 C py
132 -6.818410 5 C py 188 -5.806553 7 C s
Vector 148 Occ=0.000000D+00 E= 9.328875D-01
MO Center= 1.2D-01, 1.1D-01, 1.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.657457 3 C s 155 -7.995339 6 C s
130 -7.177562 5 C s 132 -6.281373 5 C py
102 5.671563 4 C px 128 -5.100665 5 C py
304 4.369388 11 O s 68 -4.091203 3 C s
184 3.913528 7 C s 97 3.780198 4 C s
Vector 149 Occ=0.000000D+00 E= 9.407224D-01
MO Center= -7.9D-01, 7.8D-01, 9.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.839356 2 C s 101 -9.669284 4 C s
45 5.699106 2 C py 73 5.601359 3 C px
213 4.976132 8 N s 184 4.514710 7 C s
14 -4.345674 1 O s 40 -3.755883 2 C px
102 3.393364 4 C px 157 2.965848 6 C py
Vector 150 Occ=0.000000D+00 E= 9.691899D-01
MO Center= -1.4D-01, 6.1D-01, 1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 6.209824 6 C py 213 5.978982 8 N s
101 -5.655449 4 C s 43 5.269098 2 C s
68 4.746884 3 C s 304 -3.541468 11 O s
72 -3.238794 3 C s 45 3.135042 2 C py
70 -3.137132 3 C py 14 -3.094126 1 O s
Vector 151 Occ=0.000000D+00 E= 9.962206D-01
MO Center= -1.5D-01, 2.6D-02, -3.0D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.767945 3 C s 130 -6.958042 5 C s
101 6.073280 4 C s 97 -5.430017 4 C s
126 5.274393 5 C s 132 -4.899983 5 C py
157 -4.878552 6 C py 68 4.544753 3 C s
43 -3.878772 2 C s 159 -3.517466 6 C s
Vector 152 Occ=0.000000D+00 E= 1.018579D+00
MO Center= 8.0D-01, 3.3D-01, -2.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.743336 6 C s 101 6.252258 4 C s
304 -5.982547 11 O s 157 5.792220 6 C py
128 5.377028 5 C py 131 5.378714 5 C px
43 -4.785026 2 C s 126 -4.327443 5 C s
39 3.556328 2 C s 72 3.289816 3 C s
Vector 153 Occ=0.000000D+00 E= 1.022263D+00
MO Center= -3.0D-01, -6.5D-02, 1.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.104375 2 C s 72 -8.772310 3 C s
68 -8.657045 3 C s 97 8.620740 4 C s
155 7.084901 6 C s 130 6.323753 5 C s
132 5.661401 5 C py 101 -5.252512 4 C s
70 4.970959 3 C py 99 -3.836399 4 C py
Vector 154 Occ=0.000000D+00 E= 1.023768D+00
MO Center= -7.9D-01, -7.2D-02, 1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.525507 3 C s 130 -9.188466 5 C s
155 -9.025522 6 C s 97 -7.922407 4 C s
68 7.610320 3 C s 126 7.414462 5 C s
102 6.143678 4 C px 132 -5.747896 5 C py
304 5.752863 11 O s 14 -5.433712 1 O s
Vector 155 Occ=0.000000D+00 E= 1.026106D+00
MO Center= -3.7D-01, -3.8D-01, -7.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.921334 3 C s 97 -10.322223 4 C s
68 8.427576 3 C s 130 -8.307896 5 C s
132 -6.307378 5 C py 101 5.075319 4 C s
128 4.994378 5 C py 102 4.808080 4 C px
213 4.458760 8 N s 44 -4.422658 2 C px
Vector 156 Occ=0.000000D+00 E= 1.041556D+00
MO Center= 2.1D-01, -4.2D-02, -1.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.485473 3 C s 101 14.997442 4 C s
130 -12.546315 5 C s 126 12.176924 5 C s
184 -10.414815 7 C s 132 -9.727182 5 C py
43 -9.280294 2 C s 159 -8.639365 6 C s
45 -7.427356 2 C py 155 -7.115878 6 C s
Vector 157 Occ=0.000000D+00 E= 1.048309D+00
MO Center= 2.4D-01, -9.5D-02, -1.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 23.216406 5 C s 97 -21.937397 4 C s
68 21.390337 3 C s 39 -16.615339 2 C s
155 -14.996659 6 C s 184 11.619123 7 C s
99 8.662377 4 C py 127 -8.596983 5 C px
70 -7.826782 3 C py 72 -7.652822 3 C s
Vector 158 Occ=0.000000D+00 E= 1.051380D+00
MO Center= 1.5D-01, 6.2D-02, 1.9D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -9.699295 3 C s 39 8.895001 2 C s
130 6.900842 5 C s 184 -6.410462 7 C s
132 5.948060 5 C py 97 5.849444 4 C s
102 -5.168866 4 C px 155 4.967317 6 C s
213 -4.780544 8 N s 68 -3.797023 3 C s
Vector 159 Occ=0.000000D+00 E= 1.056005D+00
MO Center= 9.9D-01, -6.7D-01, -3.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.614090 3 C s 155 13.408651 6 C s
39 12.593039 2 C s 68 -11.458340 3 C s
184 -9.758901 7 C s 130 -9.419697 5 C s
126 -8.795528 5 C s 97 7.642979 4 C s
132 -7.240595 5 C py 159 -7.244532 6 C s
Vector 160 Occ=0.000000D+00 E= 1.068249D+00
MO Center= -1.3D+00, 8.2D-02, 3.5D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.539609 6 C s 72 5.845337 3 C s
126 -5.404773 5 C s 130 -3.639527 5 C s
132 -3.563038 5 C py 156 2.958782 6 C px
128 2.791970 5 C py 157 2.754959 6 C py
101 2.409970 4 C s 159 -2.292618 6 C s
Vector 161 Occ=0.000000D+00 E= 1.072219D+00
MO Center= -2.6D-01, 1.2D-01, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.162640 2 C s 126 -15.033422 5 C s
97 14.349958 4 C s 184 -12.801219 7 C s
68 -12.267218 3 C s 155 7.442517 6 C s
186 -6.280244 7 C py 99 -6.022146 4 C py
101 5.212823 4 C s 157 4.766240 6 C py
Vector 162 Occ=0.000000D+00 E= 1.080999D+00
MO Center= 8.6D-02, -3.7D-01, 2.4D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -17.828634 6 C s 126 17.216031 5 C s
184 13.385480 7 C s 39 -9.179257 2 C s
157 -8.979716 6 C py 68 7.768628 3 C s
186 5.807659 7 C py 72 5.162832 3 C s
128 -4.602341 5 C py 127 -4.257367 5 C px
Vector 163 Occ=0.000000D+00 E= 1.092418D+00
MO Center= -4.8D-01, 4.4D-02, -5.9D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.622529 2 C s 72 -8.254536 3 C s
97 8.242041 4 C s 126 -8.077981 5 C s
101 -6.154279 4 C s 275 -5.921204 10 O s
130 5.788036 5 C s 157 5.039800 6 C py
214 -4.614679 8 N px 186 -4.266158 7 C py
Vector 164 Occ=0.000000D+00 E= 1.095904D+00
MO Center= 6.6D-01, -4.7D-01, 3.5D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.269769 3 C s 275 -8.608145 10 O s
130 -5.729896 5 C s 132 -5.753957 5 C py
217 5.488878 8 N s 39 -5.114051 2 C s
159 -3.932713 6 C s 101 3.909833 4 C s
219 -3.604371 8 N py 246 3.448474 9 O s
Vector 165 Occ=0.000000D+00 E= 1.108950D+00
MO Center= -3.9D-01, 3.0D-01, 2.5D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 18.656271 7 C s 72 10.949774 3 C s
126 10.680791 5 C s 217 -9.652217 8 N s
155 -9.473788 6 C s 39 -9.048170 2 C s
186 8.833270 7 C py 157 -8.664111 6 C py
97 -8.368620 4 C s 101 8.146503 4 C s
Vector 166 Occ=0.000000D+00 E= 1.116091D+00
MO Center= -4.9D-02, 4.7D-01, 4.9D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.262712 5 C s 101 -9.076854 4 C s
43 8.692275 2 C s 73 5.126154 3 C px
39 -4.722265 2 C s 45 4.431364 2 C py
68 3.861276 3 C s 157 -3.680681 6 C py
128 -3.619536 5 C py 156 -3.635727 6 C px
Vector 167 Occ=0.000000D+00 E= 1.127610D+00
MO Center= -9.7D-02, -5.1D-02, -6.2D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 21.778533 7 C s 68 13.305502 3 C s
155 -12.945175 6 C s 39 -11.545499 2 C s
97 -8.164341 4 C s 156 8.014140 6 C px
127 -6.646452 5 C px 126 6.578882 5 C s
186 6.503764 7 C py 217 -6.188401 8 N s
Vector 168 Occ=0.000000D+00 E= 1.132972D+00
MO Center= 3.0D-01, 5.0D-01, -1.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -13.177203 4 C s 97 -12.387617 4 C s
43 12.221768 2 C s 68 11.101915 3 C s
217 -8.190805 8 N s 73 7.030497 3 C px
45 6.012848 2 C py 99 5.953638 4 C py
128 5.423072 5 C py 156 5.183889 6 C px
Vector 169 Occ=0.000000D+00 E= 1.150487D+00
MO Center= -2.3D-01, -4.0D-02, -1.6D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.020889 4 C s 184 -11.614531 7 C s
155 7.987597 6 C s 101 -6.491954 4 C s
43 6.093861 2 C s 185 -5.798094 7 C px
39 -5.472125 2 C s 69 -4.676226 3 C px
68 -4.485803 3 C s 127 4.279701 5 C px
Vector 170 Occ=0.000000D+00 E= 1.155731D+00
MO Center= 2.0D-01, -2.4D-01, 3.1D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -12.134428 5 C s 184 -11.542632 7 C s
217 -11.558980 8 N s 39 11.418371 2 C s
72 -10.002809 3 C s 97 9.458583 4 C s
155 9.443087 6 C s 246 9.473009 9 O s
130 7.940765 5 C s 40 6.967271 2 C px
Vector 171 Occ=0.000000D+00 E= 1.163936D+00
MO Center= -5.4D-01, 2.2D-01, 2.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.981955 3 C s 184 12.851157 7 C s
97 -11.062060 4 C s 155 -8.105640 6 C s
40 -7.088000 2 C px 101 7.035403 4 C s
43 -5.568604 2 C s 70 -5.517009 3 C py
156 4.693632 6 C px 186 4.489452 7 C py
Vector 172 Occ=0.000000D+00 E= 1.181572D+00
MO Center= -6.7D-01, 5.5D-01, 4.6D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 11.249092 2 C px 68 -9.793812 3 C s
10 9.024382 1 O s 126 -8.281222 5 C s
72 -8.125285 3 C s 97 7.699380 4 C s
101 -7.515707 4 C s 70 6.584076 3 C py
184 -5.359003 7 C s 300 5.336337 11 O s
Vector 173 Occ=0.000000D+00 E= 1.190238D+00
MO Center= -1.8D-01, 1.3D+00, -1.1D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 19.881206 3 C s 155 -12.781992 6 C s
97 -10.207989 4 C s 184 8.755981 7 C s
39 -7.001371 2 C s 98 6.872986 4 C px
157 -5.963657 6 C py 127 -5.133265 5 C px
69 5.046208 3 C px 70 -4.938851 3 C py
Vector 174 Occ=0.000000D+00 E= 1.208202D+00
MO Center= 3.8D-01, -3.9D-01, -1.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.823926 10 O s 217 -8.724103 8 N s
126 -7.474144 5 C s 97 7.271839 4 C s
39 7.177890 2 C s 68 -6.436840 3 C s
155 5.322428 6 C s 219 4.883749 8 N py
127 4.775346 5 C px 99 -4.457916 4 C py
Vector 175 Occ=0.000000D+00 E= 1.210396D+00
MO Center= -3.1D-01, -2.3D-01, 5.7D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.086154 5 C s 275 10.887060 10 O s
72 -10.392731 3 C s 68 7.510955 3 C s
130 6.690624 5 C s 246 -6.652577 9 O s
132 6.170499 5 C py 156 -6.053416 6 C px
127 -5.768889 5 C px 217 -5.777301 8 N s
Vector 176 Occ=0.000000D+00 E= 1.223052D+00
MO Center= 6.1D-01, 1.0D-01, -9.4D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.912611 2 C s 217 -9.706294 8 N s
101 7.878379 4 C s 43 -6.237370 2 C s
184 -5.954011 7 C s 213 5.498590 8 N s
271 -4.594117 10 O s 275 4.501169 10 O s
242 -4.459761 9 O s 73 -4.317355 3 C px
Vector 177 Occ=0.000000D+00 E= 1.235555D+00
MO Center= 3.1D-01, -3.4D-01, -1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -16.234107 8 N s 246 15.921874 9 O s
126 15.231166 5 C s 39 -13.509853 2 C s
184 11.829624 7 C s 155 -8.372684 6 C s
218 -8.264729 8 N px 161 -7.241271 6 C py
40 -7.094143 2 C px 160 6.996013 6 C px
Vector 178 Occ=0.000000D+00 E= 1.237682D+00
MO Center= 2.2D-01, -5.1D-01, -4.9D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.807567 7 C s 39 -8.567010 2 C s
155 -7.229803 6 C s 40 -7.012849 2 C px
68 6.438834 3 C s 43 -5.957778 2 C s
10 -5.616780 1 O s 102 -5.040795 4 C px
246 -5.036841 9 O s 218 4.624974 8 N px
Vector 179 Occ=0.000000D+00 E= 1.264410D+00
MO Center= 4.3D-01, -6.1D-01, -1.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -11.795551 10 O s 72 11.078529 3 C s
126 8.620506 5 C s 246 8.394754 9 O s
39 -8.193252 2 C s 271 8.110897 10 O s
132 -7.928581 5 C py 242 -7.758218 9 O s
184 -7.020740 7 C s 130 -6.499798 5 C s
Vector 180 Occ=0.000000D+00 E= 1.271085D+00
MO Center= -1.7D-01, 7.2D-01, 6.2D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.659194 3 C s 155 -15.421022 6 C s
43 -13.735179 2 C s 101 12.924209 4 C s
98 12.677139 4 C px 69 10.859523 3 C px
97 -9.834876 4 C s 128 -9.255175 5 C py
73 -8.883936 3 C px 72 -7.873901 3 C s
Vector 181 Occ=0.000000D+00 E= 1.276528D+00
MO Center= 4.3D-01, -2.5D-01, 3.8D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 23.701176 2 C s 68 -19.523460 3 C s
97 18.761337 4 C s 184 -16.262077 7 C s
127 13.662637 5 C px 155 13.347909 6 C s
126 -11.464816 5 C s 157 9.356018 6 C py
186 -9.359410 7 C py 40 8.974725 2 C px
Vector 182 Occ=0.000000D+00 E= 1.289048D+00
MO Center= -2.2D-01, 2.0D-02, 1.9D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.464632 4 C s 69 -7.508406 3 C px
155 -6.691844 6 C s 217 6.614626 8 N s
41 -5.687757 2 C py 43 5.110605 2 C s
101 -5.057530 4 C s 102 4.855142 4 C px
72 4.788660 3 C s 213 -4.769399 8 N s
Vector 183 Occ=0.000000D+00 E= 1.299758D+00
MO Center= -7.2D-01, 2.9D-01, 7.5D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 13.881929 6 C s 184 10.150312 7 C s
72 -9.600342 3 C s 217 -9.184191 8 N s
68 -8.396319 3 C s 41 8.116523 2 C py
39 -6.428066 2 C s 126 -6.284787 5 C s
130 6.298405 5 C s 97 5.645081 4 C s
Vector 184 Occ=0.000000D+00 E= 1.318881D+00
MO Center= -5.1D-01, 3.1D-01, 8.4D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.383722 3 C s 39 -12.629900 2 C s
97 -12.485499 4 C s 126 9.785139 5 C s
70 -5.157138 3 C py 99 5.168187 4 C py
40 -4.993417 2 C px 127 -4.934057 5 C px
155 4.447767 6 C s 10 -4.413921 1 O s
Vector 185 Occ=0.000000D+00 E= 1.330334D+00
MO Center= -5.5D-02, 3.9D-01, 6.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.801656 6 C s 184 -12.588879 7 C s
97 -11.540636 4 C s 68 10.745766 3 C s
156 -6.257541 6 C px 217 -4.854164 8 N s
126 4.811513 5 C s 185 -4.800139 7 C px
98 4.179431 4 C px 151 -3.785713 6 C s
Vector 186 Occ=0.000000D+00 E= 1.347379D+00
MO Center= -5.3D-01, 8.4D-01, 7.5D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.927303 6 C s 184 -8.359906 7 C s
126 -6.233611 5 C s 39 6.189109 2 C s
186 -4.932177 7 C py 40 4.371529 2 C px
10 3.936535 1 O s 157 3.738131 6 C py
68 -3.357629 3 C s 72 -3.319779 3 C s
Vector 187 Occ=0.000000D+00 E= 1.354342D+00
MO Center= 1.7D-01, 1.2D+00, 6.6D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 21.514270 7 C s 155 -14.209374 6 C s
97 -9.672593 4 C s 127 -9.536815 5 C px
156 8.492827 6 C px 39 -8.034277 2 C s
157 -7.421641 6 C py 300 6.368791 11 O s
213 -6.228300 8 N s 40 -6.196871 2 C px
Vector 188 Occ=0.000000D+00 E= 1.368758D+00
MO Center= -4.2D-01, 1.4D+00, 7.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.202271 5 C s 68 -9.841180 3 C s
155 -8.245886 6 C s 98 -6.733069 4 C px
69 -6.403170 3 C px 41 -5.673893 2 C py
99 5.078092 4 C py 74 -4.672832 3 C py
128 4.245927 5 C py 70 -3.561081 3 C py
Vector 189 Occ=0.000000D+00 E= 1.380181D+00
MO Center= -1.0D+00, 9.2D-01, 1.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 14.007772 6 C px 128 12.450362 5 C py
185 9.501306 7 C px 39 -9.155138 2 C s
184 8.388176 7 C s 126 -6.930624 5 C s
98 -6.432606 4 C px 41 -6.365720 2 C py
70 -6.062591 3 C py 157 5.803021 6 C py
Vector 190 Occ=0.000000D+00 E= 1.400121D+00
MO Center= -1.2D-01, 4.0D-01, 2.8D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 23.869975 5 C s 39 13.991210 2 C s
97 -12.584620 4 C s 155 -11.407457 6 C s
127 -9.426432 5 C px 101 7.544992 4 C s
300 6.846110 11 O s 184 -6.541704 7 C s
72 6.123239 3 C s 99 5.718406 4 C py
Vector 191 Occ=0.000000D+00 E= 1.404072D+00
MO Center= 3.6D-01, 6.6D-01, -1.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.308852 4 C s 127 9.609054 5 C px
126 -9.505252 5 C s 155 8.561503 6 C s
72 -7.723562 3 C s 300 -7.471050 11 O s
157 5.863641 6 C py 130 5.762505 5 C s
304 -4.365831 11 O s 69 -4.307356 3 C px
Vector 192 Occ=0.000000D+00 E= 1.410808D+00
MO Center= -9.9D-02, 6.3D-01, 7.3D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.813764 2 C s 72 -10.803989 3 C s
130 9.840994 5 C s 43 -9.366530 2 C s
102 -9.333764 4 C px 73 -7.885749 3 C px
155 7.882866 6 C s 184 -7.798741 7 C s
101 7.180427 4 C s 132 6.314378 5 C py
Vector 193 Occ=0.000000D+00 E= 1.422230D+00
MO Center= -1.2D+00, 4.5D-01, 1.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.734495 3 C s 41 -12.344534 2 C py
185 10.609276 7 C px 157 8.524595 6 C py
128 8.291197 5 C py 156 7.541364 6 C px
97 -7.273606 4 C s 70 -7.112057 3 C py
10 -6.352399 1 O s 72 5.917230 3 C s
Vector 194 Occ=0.000000D+00 E= 1.447135D+00
MO Center= -2.3D-01, 6.5D-01, 6.8D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 24.504112 2 C s 155 22.151738 6 C s
184 -21.934027 7 C s 97 20.823717 4 C s
68 -20.534911 3 C s 126 -20.010014 5 C s
72 10.992318 3 C s 43 10.146260 2 C s
102 8.593202 4 C px 186 -8.358886 7 C py
Vector 195 Occ=0.000000D+00 E= 1.460544D+00
MO Center= 1.5D-01, -3.2D-01, 2.8D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 21.567068 6 C s 39 16.832000 2 C s
184 -15.685136 7 C s 126 -12.890353 5 C s
68 -12.643941 3 C s 97 12.085832 4 C s
186 -5.983068 7 C py 40 5.869163 2 C px
127 5.634065 5 C px 98 -4.569924 4 C px
Vector 196 Occ=0.000000D+00 E= 1.467527D+00
MO Center= -2.9D-01, 4.6D-01, 6.0D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 28.826528 7 C s 155 -21.955532 6 C s
126 19.883256 5 C s 68 17.305940 3 C s
97 -17.096389 4 C s 43 15.655508 2 C s
101 -15.090376 4 C s 39 -14.561484 2 C s
156 11.772428 6 C px 102 11.682408 4 C px
Vector 197 Occ=0.000000D+00 E= 1.485033D+00
MO Center= 4.4D-01, 1.3D+00, -9.2D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 25.024792 4 C s 68 -19.065498 3 C s
39 16.632333 2 C s 126 -16.074752 5 C s
155 15.020986 6 C s 184 -14.085747 7 C s
156 -6.751871 6 C px 127 6.491679 5 C px
132 -5.202939 5 C py 185 -5.192704 7 C px
Vector 198 Occ=0.000000D+00 E= 1.515251D+00
MO Center= -1.0D-01, 4.3D-01, 4.3D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.185814 5 C s 157 -7.327915 6 C py
213 -5.342188 8 N s 73 -5.114857 3 C px
130 4.616837 5 C s 72 -4.234291 3 C s
127 -3.973485 5 C px 41 3.799955 2 C py
70 3.654714 3 C py 185 -3.276395 7 C px
Vector 199 Occ=0.000000D+00 E= 1.539834D+00
MO Center= 2.4D-01, -6.3D-01, -4.4D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.323201 3 C s 97 -6.233437 4 C s
43 -6.201891 2 C s 102 -5.047252 4 C px
73 -4.643510 3 C px 185 4.505057 7 C px
41 -4.479658 2 C py 132 3.950368 5 C py
101 3.838233 4 C s 190 3.851650 7 C py
Vector 200 Occ=0.000000D+00 E= 1.563033D+00
MO Center= 1.7D-02, -7.6D-01, 7.9D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -12.657307 8 N s 126 12.363173 5 C s
155 -11.531850 6 C s 157 -10.123128 6 C py
97 -9.941040 4 C s 127 -8.812781 5 C px
184 7.521650 7 C s 156 6.932440 6 C px
68 6.217766 3 C s 101 5.362922 4 C s
Vector 201 Occ=0.000000D+00 E= 1.611911D+00
MO Center= -4.1D-01, -1.0D-01, 8.8D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.485015 7 C s 101 -5.385178 4 C s
43 5.204568 2 C s 73 4.060334 3 C px
97 -4.049106 4 C s 156 3.000772 6 C px
213 -2.981515 8 N s 45 2.735386 2 C py
351 -2.607823 15 H s 190 -2.510230 7 C py
Vector 202 Occ=0.000000D+00 E= 1.639043D+00
MO Center= 3.1D-01, -3.8D-01, 6.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.304817 3 C s 102 3.484466 4 C px
132 -3.342864 5 C py 130 -3.047214 5 C s
184 3.021255 7 C s 39 -2.982088 2 C s
43 2.949998 2 C s 73 2.728420 3 C px
97 2.402128 4 C s 215 2.413477 8 N py
Vector 203 Occ=0.000000D+00 E= 1.654780D+00
MO Center= -3.4D-02, -3.6D-01, -2.4D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.118768 4 C s 126 -5.744595 5 C s
68 -5.564450 3 C s 157 5.495511 6 C py
184 -5.429225 7 C s 69 -4.085595 3 C px
127 3.865279 5 C px 98 -3.845128 4 C px
39 3.629594 2 C s 213 3.529883 8 N s
Vector 204 Occ=0.000000D+00 E= 1.706576D+00
MO Center= 1.0D+00, -3.3D-01, -1.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.683389 8 N s 157 5.572190 6 C py
215 5.393318 8 N py 68 4.549636 3 C s
155 -4.461864 6 C s 97 -3.381385 4 C s
214 -3.382996 8 N px 39 -3.063582 2 C s
40 -2.515363 2 C px 72 2.151494 3 C s
Vector 205 Occ=0.000000D+00 E= 1.741391D+00
MO Center= 3.9D-01, -8.3D-01, -8.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.204140 7 C s 156 6.137777 6 C px
155 -4.485492 6 C s 214 -4.238991 8 N px
39 -3.781240 2 C s 242 3.281006 9 O s
271 -3.212318 10 O s 185 2.963032 7 C px
216 2.457453 8 N pz 40 -2.265673 2 C px
Vector 206 Occ=0.000000D+00 E= 1.751761D+00
MO Center= -6.6D-01, 2.0D-01, 4.0D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 6.790158 6 C py 213 5.277821 8 N s
184 -4.749176 7 C s 215 4.749928 8 N py
126 -4.333640 5 C s 72 3.986763 3 C s
156 -3.901357 6 C px 127 3.432891 5 C px
132 -2.648924 5 C py 101 2.565784 4 C s
Vector 207 Occ=0.000000D+00 E= 1.757987D+00
MO Center= -5.0D-02, -3.9D-01, 8.9D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.768647 5 C s 97 -3.342789 4 C s
214 3.118614 8 N px 157 -2.702963 6 C py
242 -2.682172 9 O s 127 -2.436532 5 C px
271 2.336864 10 O s 184 -2.140826 7 C s
216 -2.034941 8 N pz 155 -1.907940 6 C s
Vector 208 Occ=0.000000D+00 E= 1.801855D+00
MO Center= 7.3D-01, -9.4D-01, -1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 16.121841 8 N s 217 -8.776875 8 N s
157 4.887280 6 C py 209 -3.488565 8 N s
126 -3.406740 5 C s 215 2.977607 8 N py
102 2.819702 4 C px 232 -2.824295 8 N dzz
72 2.676640 3 C s 43 2.644307 2 C s
Vector 209 Occ=0.000000D+00 E= 1.863246D+00
MO Center= -1.6D-01, 1.4D+00, 3.1D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.556535 3 C s 98 5.180845 4 C px
97 -4.809042 4 C s 112 4.726886 4 C dxy
69 4.558317 3 C px 83 4.566077 3 C dxy
156 -3.142224 6 C px 43 -2.980888 2 C s
101 2.867017 4 C s 128 -2.700220 5 C py
Vector 210 Occ=0.000000D+00 E= 1.873198D+00
MO Center= 1.5D-02, 4.3D-01, 6.5D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.683973 8 N s 43 1.892581 2 C s
156 1.834289 6 C px 185 1.757075 7 C px
144 1.728524 5 C dyz 97 1.686238 4 C s
217 -1.661605 8 N s 209 -1.572687 8 N s
171 1.557788 6 C dxz 57 -1.531607 2 C dyz
Vector 211 Occ=0.000000D+00 E= 1.883180D+00
MO Center= 1.1D-01, 1.7D-01, 5.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.925227 3 C s 184 4.497425 7 C s
155 -3.501434 6 C s 101 3.082016 4 C s
56 -2.817265 2 C dyy 130 -2.803444 5 C s
132 -2.796973 5 C py 68 2.651737 3 C s
40 -2.351254 2 C px 156 2.358015 6 C px
Vector 212 Occ=0.000000D+00 E= 1.907050D+00
MO Center= -3.4D-01, 3.2D-01, -6.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.053567 4 C s 68 -4.078149 3 C s
127 4.036977 5 C px 126 -4.007417 5 C s
157 3.687698 6 C py 155 3.505613 6 C s
213 -3.359208 8 N s 39 3.006483 2 C s
143 -2.771647 5 C dyy 184 -2.581740 7 C s
Vector 213 Occ=0.000000D+00 E= 1.917834D+00
MO Center= -1.0D+00, 4.0D-01, 1.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.964937 4 C s 68 -8.046711 3 C s
184 -7.304299 7 C s 155 6.690328 6 C s
127 6.571605 5 C px 126 -5.998466 5 C s
39 5.922550 2 C s 40 5.050936 2 C px
56 4.758277 2 C dyy 157 4.687256 6 C py
Vector 214 Occ=0.000000D+00 E= 1.941517D+00
MO Center= -3.6D-01, -5.2D-03, 1.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.120064 6 C s 128 2.060281 5 C py
69 -1.922029 3 C px 198 1.915258 7 C dxx
68 -1.880211 3 C s 98 -1.849085 4 C px
56 -1.750901 2 C dyy 199 1.754821 7 C dxy
156 1.616965 6 C px 97 1.561414 4 C s
Vector 215 Occ=0.000000D+00 E= 1.967938D+00
MO Center= -5.2D-02, -4.7D-01, -6.5D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.009261 7 C s 97 -7.379534 4 C s
155 -7.019513 6 C s 68 6.980598 3 C s
156 6.054134 6 C px 40 -5.783325 2 C px
39 -4.844536 2 C s 185 4.529909 7 C px
127 -3.869469 5 C px 201 3.129953 7 C dyy
Vector 216 Occ=0.000000D+00 E= 2.031280D+00
MO Center= -7.5D-01, 4.9D-01, 1.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -6.883083 7 C s 39 6.438643 2 C s
213 6.147186 8 N s 101 -5.451408 4 C s
43 5.247975 2 C s 156 -5.081811 6 C px
127 4.710272 5 C px 155 4.685858 6 C s
53 -4.522856 2 C dxx 97 3.891938 4 C s
Vector 217 Occ=0.000000D+00 E= 2.066361D+00
MO Center= 8.7D-01, -1.2D+00, -1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.826935 4 C s 157 -2.682026 6 C py
156 -2.474922 6 C px 72 2.443661 3 C s
213 -2.386014 8 N s 128 -2.334575 5 C py
126 2.290576 5 C s 43 -2.212512 2 C s
184 -2.166899 7 C s 142 -1.683160 5 C dxz
Vector 218 Occ=0.000000D+00 E= 2.120090D+00
MO Center= -1.3D-01, 4.2D-01, 9.9D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.747502 3 C s 213 6.061249 8 N s
102 5.618473 4 C px 199 5.235807 7 C dxy
170 4.930219 6 C dxy 130 -4.815286 5 C s
331 4.812945 13 H s 85 -4.732316 3 C dyy
351 -4.636918 15 H s 64 -4.565326 3 C s
Vector 219 Occ=0.000000D+00 E= 2.167058D+00
MO Center= 2.6D-01, -4.2D-01, -3.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 6.630765 4 C dxy 341 -6.575378 14 H s
83 6.189063 3 C dxy 331 6.219155 13 H s
10 -5.346943 1 O s 140 -5.110556 5 C dxx
114 5.050209 4 C dyy 85 -4.735352 3 C dyy
351 4.664777 15 H s 199 -4.530763 7 C dxy
Vector 220 Occ=0.000000D+00 E= 2.193157D+00
MO Center= 8.7D-01, -1.4D+00, -1.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.566334 8 N s 72 -3.134144 3 C s
232 -3.046793 8 N dzz 130 2.978456 5 C s
43 -2.900559 2 C s 73 -2.714776 3 C px
230 -2.576273 8 N dyy 101 2.531099 4 C s
102 -2.486924 4 C px 209 -2.482926 8 N s
Vector 221 Occ=0.000000D+00 E= 2.252409D+00
MO Center= -1.5D+00, 2.8D-01, 2.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.118949 3 C s 321 -5.921404 12 H s
10 5.433987 1 O s 43 5.437517 2 C s
130 -5.348226 5 C s 73 5.264618 3 C px
39 -4.603894 2 C s 102 4.540786 4 C px
101 -4.355801 4 C s 12 4.159180 1 O py
Vector 222 Occ=0.000000D+00 E= 2.272452D+00
MO Center= 1.2D+00, 4.4D-01, -1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 11.148176 11 O s 72 -7.751238 3 C s
361 -7.142017 16 H s 68 5.928647 3 C s
302 5.268764 11 O py 130 5.079090 5 C s
213 -5.076182 8 N s 39 -4.888075 2 C s
132 4.907614 5 C py 155 -4.430403 6 C s
Vector 223 Occ=0.000000D+00 E= 2.304732D+00
MO Center= 4.5D-01, -4.8D-02, -8.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 -4.763109 11 O s 127 4.464416 5 C px
170 3.944981 6 C dxy 155 3.879923 6 C s
72 3.202236 3 C s 101 3.188493 4 C s
199 2.834090 7 C dxy 301 2.733080 11 O px
97 2.579020 4 C s 43 -2.326818 2 C s
Vector 224 Occ=0.000000D+00 E= 2.349672D+00
MO Center= -6.4D-01, 6.0D-01, 9.5D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.621874 1 O s 300 -8.343104 11 O s
97 5.201024 4 C s 53 -5.086837 2 C dxx
184 -4.959686 7 C s 140 4.831515 5 C dxx
127 4.780121 5 C px 155 4.748293 6 C s
40 4.719279 2 C px 68 -4.494281 3 C s
Vector 225 Occ=0.000000D+00 E= 2.397521D+00
MO Center= -6.6D-01, 6.1D-01, 1.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.931399 1 O s 101 -7.649550 4 C s
126 7.217799 5 C s 43 6.392955 2 C s
157 -5.214040 6 C py 213 -5.097484 8 N s
53 -4.772582 2 C dxx 127 -4.545149 5 C px
140 -4.002877 5 C dxx 300 3.948206 11 O s
Vector 226 Occ=0.000000D+00 E= 2.430713D+00
MO Center= 1.4D+00, -1.8D+00, -3.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.378064 9 O s 217 6.119026 8 N s
213 -5.479362 8 N s 271 4.708713 10 O s
155 -3.353028 6 C s 243 -3.350210 9 O px
72 -2.721108 3 C s 215 2.711877 8 N py
214 -2.558310 8 N px 245 2.187981 9 O pz
Vector 227 Occ=0.000000D+00 E= 2.438066D+00
MO Center= -2.5D-01, -3.9D-01, 1.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.842227 3 C s 83 5.806011 3 C dxy
112 5.817927 4 C dxy 331 5.380358 13 H s
271 4.868236 10 O s 341 -4.789097 14 H s
97 -4.737643 4 C s 126 4.448497 5 C s
242 -4.295175 9 O s 72 4.224915 3 C s
Vector 228 Occ=0.000000D+00 E= 2.460164D+00
MO Center= 1.1D-01, -8.7D-02, 2.4D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -8.518157 3 C s 39 7.994767 2 C s
130 6.315773 5 C s 83 -6.194506 3 C dxy
112 -5.937650 4 C dxy 68 -5.666966 3 C s
199 5.642427 7 C dxy 97 5.260278 4 C s
126 -5.282402 5 C s 170 4.908912 6 C dxy
Vector 229 Occ=0.000000D+00 E= 2.468515D+00
MO Center= 5.9D-01, 6.6D-01, -2.9D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 -6.913674 11 O s 97 6.646427 4 C s
68 -5.462592 3 C s 341 4.511862 14 H s
127 4.388849 5 C px 112 -4.244945 4 C dxy
331 -4.237057 13 H s 141 -4.035967 5 C dxy
83 -3.967039 3 C dxy 114 -3.962998 4 C dyy
Vector 230 Occ=0.000000D+00 E= 2.509405D+00
MO Center= 3.3D-01, -4.3D-01, -2.4D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.859301 4 C s 72 6.361522 3 C s
43 -6.081197 2 C s 130 -4.177428 5 C s
45 -3.769196 2 C py 271 3.526158 10 O s
132 -3.367405 5 C py 159 -3.211028 6 C s
199 -3.111778 7 C dxy 242 -2.997932 9 O s
Vector 231 Occ=0.000000D+00 E= 2.526036D+00
MO Center= -3.7D-01, 5.6D-01, 8.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.414674 3 C s 101 5.217513 4 C s
43 -3.817905 2 C s 130 -3.623168 5 C s
199 -3.193969 7 C dxy 132 -2.923436 5 C py
170 -2.706364 6 C dxy 45 -2.668916 2 C py
351 2.450985 15 H s 159 -2.383415 6 C s
Vector 232 Occ=0.000000D+00 E= 2.601670D+00
MO Center= 1.1D+00, -1.7D+00, -2.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.146091 8 N s 300 -3.842519 11 O s
157 3.495958 6 C py 155 3.442378 6 C s
126 -3.136148 5 C s 127 2.932139 5 C px
169 -2.902443 6 C dxx 228 2.772345 8 N dxy
184 -2.605703 7 C s 275 -2.606004 10 O s
Vector 233 Occ=0.000000D+00 E= 2.658845D+00
MO Center= -2.3D+00, 9.3D-01, 3.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.551782 3 C s 72 -3.420265 3 C s
39 3.049030 2 C s 14 -2.986544 1 O s
130 2.928035 5 C s 199 -2.433883 7 C dxy
351 2.151457 15 H s 44 -2.132197 2 C px
11 -2.022497 1 O px 56 -2.015105 2 C dyy
Vector 234 Occ=0.000000D+00 E= 2.684595D+00
MO Center= 1.2D+00, 9.1D-01, -1.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.632501 5 C s 185 -2.895500 7 C px
156 -2.879825 6 C px 128 -2.777166 5 C py
157 -2.559361 6 C py 97 2.304199 4 C s
304 -2.229532 11 O s 141 2.182924 5 C dxy
184 -2.157383 7 C s 131 2.134360 5 C px
Vector 235 Occ=0.000000D+00 E= 2.710054D+00
MO Center= -7.8D-01, 1.5D+00, 1.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.257890 3 C s 67 1.106985 3 C pz
184 1.071458 7 C s 97 -1.058383 4 C s
155 -0.885779 6 C s 63 -0.815553 3 C pz
96 0.782308 4 C pz 39 -0.722386 2 C s
38 -0.697369 2 C pz 351 0.688892 15 H s
Vector 236 Occ=0.000000D+00 E= 2.738590D+00
MO Center= -6.5D-01, 1.2D+00, 1.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.422932 5 C s 213 -1.399205 8 N s
157 -1.126038 6 C py 96 1.082732 4 C pz
185 -0.898645 7 C px 39 -0.857896 2 C s
38 -0.826911 2 C pz 67 -0.828797 3 C pz
72 0.816635 3 C s 92 -0.773695 4 C pz
Vector 237 Occ=0.000000D+00 E= 2.782325D+00
MO Center= 1.3D-01, 3.5D-01, -1.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.068974 8 N s 72 1.819666 3 C s
213 1.814961 8 N s 246 -1.647644 9 O s
125 1.384225 5 C pz 130 -1.254486 5 C s
300 -1.215896 11 O s 160 -1.058454 6 C px
183 -1.050410 7 C pz 121 -0.956437 5 C pz
Vector 238 Occ=0.000000D+00 E= 2.804826D+00
MO Center= -4.1D-01, 5.3D-01, 6.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.768436 3 C s 101 3.261439 4 C s
130 -2.865072 5 C s 132 -2.514884 5 C py
331 2.343318 13 H s 341 2.049701 14 H s
300 -1.753956 11 O s 40 -1.684938 2 C px
159 -1.673558 6 C s 68 1.659121 3 C s
Vector 239 Occ=0.000000D+00 E= 2.838767D+00
MO Center= -2.5D-01, 1.5D+00, 4.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.179775 5 C s 341 -3.630475 14 H s
184 -3.611463 7 C s 40 3.482260 2 C px
331 -3.311490 13 H s 127 -3.198541 5 C px
39 3.099466 2 C s 155 -2.834671 6 C s
128 -2.541950 5 C py 68 -2.418181 3 C s
Vector 240 Occ=0.000000D+00 E= 2.916003D+00
MO Center= -4.5D-01, 9.6D-01, 6.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.562269 3 C s 101 2.523441 4 C s
184 2.239688 7 C s 126 -1.900339 5 C s
43 -1.700127 2 C s 39 -1.471392 2 C s
132 -1.471102 5 C py 156 1.426379 6 C px
130 -1.375222 5 C s 218 -1.368317 8 N px
Vector 241 Occ=0.000000D+00 E= 2.935368D+00
MO Center= -7.9D-01, 1.4D-01, 1.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.090801 7 C s 186 5.482487 7 C py
155 -5.167681 6 C s 97 4.524736 4 C s
157 -4.542143 6 C py 351 4.504781 15 H s
68 -3.657907 3 C s 213 -3.428662 8 N s
275 -2.936624 10 O s 331 -2.932579 13 H s
Vector 242 Occ=0.000000D+00 E= 2.999523D+00
MO Center= -4.7D-01, 7.5D-01, 8.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.521543 8 N s 213 2.089471 8 N s
246 -2.096660 9 O s 275 -1.655626 10 O s
155 -1.578262 6 C s 72 1.547097 3 C s
130 -1.356965 5 C s 39 1.093729 2 C s
159 -1.042255 6 C s 300 -0.850268 11 O s
Vector 243 Occ=0.000000D+00 E= 3.012264D+00
MO Center= -3.7D-01, 8.3D-01, 5.9D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.164047 8 N s 101 -0.850765 4 C s
125 0.832455 5 C pz 213 0.778268 8 N s
86 -0.747819 3 C dyz 96 -0.720602 4 C pz
72 -0.656204 3 C s 275 -0.644624 10 O s
46 -0.625599 2 C pz 67 0.626368 3 C pz
Vector 244 Occ=0.000000D+00 E= 3.036231D+00
MO Center= -3.1D-01, 8.1D-01, 4.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.554918 5 C s 217 -1.496035 8 N s
72 1.482469 3 C s 213 -1.415010 8 N s
157 -1.112930 6 C py 101 1.083191 4 C s
246 0.985395 9 O s 127 -0.952696 5 C px
130 -0.939435 5 C s 132 -0.943482 5 C py
Vector 245 Occ=0.000000D+00 E= 3.088096D+00
MO Center= -1.2D+00, 7.5D-01, 1.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.867258 1 O s 300 6.015231 11 O s
126 4.699742 5 C s 157 -3.927698 6 C py
14 -3.527575 1 O s 101 -3.382291 4 C s
213 -3.351990 8 N s 43 3.167565 2 C s
127 -3.143414 5 C px 155 -2.955150 6 C s
Vector 246 Occ=0.000000D+00 E= 3.148035D+00
MO Center= 9.2D-01, -1.3D+00, -2.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.928628 8 N s 246 -7.947550 9 O s
242 7.779254 9 O s 271 4.915567 10 O s
275 -4.227182 10 O s 161 3.395259 6 C py
155 3.049098 6 C s 160 -2.778370 6 C px
351 -2.365546 15 H s 157 2.341369 6 C py
Vector 247 Occ=0.000000D+00 E= 3.165451D+00
MO Center= -3.7D-01, 1.1D+00, 7.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 2.939895 11 O s 246 -2.731610 9 O s
217 2.555636 8 N s 68 -2.220057 3 C s
155 -2.020574 6 C s 242 1.936932 9 O s
10 1.876109 1 O s 97 -1.596073 4 C s
40 1.384262 2 C px 218 1.287003 8 N px
Vector 248 Occ=0.000000D+00 E= 3.171668D+00
MO Center= 6.2D-01, -6.5D-01, -6.4D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.212104 10 O s 246 -8.065046 9 O s
97 7.787645 4 C s 271 -6.997871 10 O s
300 -6.777484 11 O s 242 6.602113 9 O s
155 5.734782 6 C s 184 -5.752048 7 C s
68 -5.313916 3 C s 218 4.528717 8 N px
Vector 249 Occ=0.000000D+00 E= 3.179373D+00
MO Center= 1.3D-01, -2.9D-01, 1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.343444 7 C s 275 8.448116 10 O s
300 8.436818 11 O s 68 8.278509 3 C s
97 -7.866846 4 C s 271 -7.291014 10 O s
155 -7.015537 6 C s 10 -5.325980 1 O s
72 -4.828028 3 C s 127 -4.696006 5 C px
Vector 250 Occ=0.000000D+00 E= 3.213661D+00
MO Center= -1.7D-01, 5.5D-01, -5.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.986776 9 O s 242 -5.473236 9 O s
10 4.804444 1 O s 300 3.503937 11 O s
275 -3.474185 10 O s 217 -3.355571 8 N s
218 -3.181991 8 N px 126 3.050305 5 C s
43 2.652778 2 C s 341 -2.359097 14 H s
Vector 251 Occ=0.000000D+00 E= 3.215406D+00
MO Center= -5.8D-01, 6.2D-01, 9.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.515911 10 O s 246 -3.906707 9 O s
126 -2.532634 5 C s 300 -2.492830 11 O s
218 2.446721 8 N px 271 -2.380755 10 O s
242 2.241050 9 O s 220 -1.701573 8 N pz
127 1.662290 5 C px 72 -1.543327 3 C s
Vector 252 Occ=0.000000D+00 E= 3.242654D+00
MO Center= -4.6D-01, 2.7D-01, 7.5D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.450035 3 C s 130 -5.955882 5 C s
102 4.976146 4 C px 73 4.051423 3 C px
132 -4.006578 5 C py 43 3.413714 2 C s
103 -2.953694 4 C py 44 -2.648681 2 C px
159 -2.355817 6 C s 14 -2.131675 1 O s
Vector 253 Occ=0.000000D+00 E= 3.243498D+00
MO Center= -3.9D-01, 1.0D+00, 6.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.517455 3 C s 184 2.096607 7 C s
130 -1.775309 5 C s 97 -1.756017 4 C s
155 -1.557720 6 C s 43 1.525526 2 C s
102 1.497104 4 C px 73 1.414033 3 C px
103 -1.388588 4 C py 101 -1.168564 4 C s
Vector 254 Occ=0.000000D+00 E= 3.258293D+00
MO Center= 1.4D-01, 8.0D-01, 3.3D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.896518 3 C s 300 4.109577 11 O s
101 3.913412 4 C s 97 -3.631435 4 C s
155 -3.593138 6 C s 43 -3.400200 2 C s
184 2.949463 7 C s 40 -2.872227 2 C px
103 2.700827 4 C py 74 -2.473472 3 C py
Vector 255 Occ=0.000000D+00 E= 3.269089D+00
MO Center= -2.1D-01, 6.7D-01, 3.4D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.839763 6 C s 97 -1.975991 4 C s
242 1.779061 9 O s 184 1.768697 7 C s
68 -1.171539 3 C s 128 1.123428 5 C py
72 1.084362 3 C s 213 -1.062129 8 N s
41 0.994107 2 C py 331 0.882429 13 H s
Vector 256 Occ=0.000000D+00 E= 3.292507D+00
MO Center= -4.6D-01, 5.7D-01, 8.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.159538 4 C s 155 -4.688651 6 C s
101 -4.356784 4 C s 217 4.219488 8 N s
184 -3.266174 7 C s 68 3.175639 3 C s
275 -3.089910 10 O s 43 2.992976 2 C s
72 -2.982583 3 C s 271 2.698640 10 O s
Vector 257 Occ=0.000000D+00 E= 3.296453D+00
MO Center= -4.2D-01, 1.3D+00, 6.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.491254 7 C s 10 -5.559547 1 O s
40 -4.050917 2 C px 39 -3.932335 2 C s
97 -3.797324 4 C s 217 -3.085712 8 N s
300 -2.986933 11 O s 331 2.833280 13 H s
128 2.570687 5 C py 242 -2.509449 9 O s
Vector 258 Occ=0.000000D+00 E= 3.312038D+00
MO Center= -7.3D-01, 4.7D-01, 1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.749397 3 C s 97 -4.559658 4 C s
101 4.319879 4 C s 126 4.136136 5 C s
155 4.095032 6 C s 184 -3.995022 7 C s
99 3.705192 4 C py 132 -3.545176 5 C py
130 -3.432501 5 C s 300 2.699832 11 O s
Vector 259 Occ=0.000000D+00 E= 3.328177D+00
MO Center= -4.2D-01, 7.8D-01, 6.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.349996 1 O s 39 2.353861 2 C s
72 2.284525 3 C s 40 2.259533 2 C px
157 -2.254323 6 C py 271 2.138599 10 O s
214 1.865269 8 N px 127 -1.783454 5 C px
130 -1.769654 5 C s 156 -1.602399 6 C px
Vector 260 Occ=0.000000D+00 E= 3.356224D+00
MO Center= -9.9D-01, 1.1D+00, 1.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.194338 2 C s 184 -5.168132 7 C s
10 4.376574 1 O s 126 -4.277285 5 C s
186 -3.559900 7 C py 155 3.324187 6 C s
351 -3.076750 15 H s 72 -2.911699 3 C s
157 2.708191 6 C py 40 2.561536 2 C px
Vector 261 Occ=0.000000D+00 E= 3.383118D+00
MO Center= -1.9D-01, 7.1D-01, 4.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.909638 3 C s 101 7.954626 4 C s
130 -6.248469 5 C s 43 -5.169133 2 C s
132 -5.021411 5 C py 159 -4.438778 6 C s
45 -3.932245 2 C py 160 -3.346455 6 C px
189 3.340303 7 C px 188 -3.321756 7 C s
Vector 262 Occ=0.000000D+00 E= 3.398412D+00
MO Center= 1.3D-01, 3.0D-01, -1.1D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.420673 5 C s 39 -5.050520 2 C s
72 -4.299350 3 C s 217 -4.108891 8 N s
68 3.992182 3 C s 97 -4.000362 4 C s
186 3.423207 7 C py 130 3.275915 5 C s
157 -3.270671 6 C py 132 3.237281 5 C py
Vector 263 Occ=0.000000D+00 E= 3.428910D+00
MO Center= -6.8D-01, 6.3D-01, 8.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.584036 2 C s 127 6.018720 5 C px
155 5.942616 6 C s 68 -5.389055 3 C s
184 -5.192470 7 C s 97 4.516734 4 C s
157 3.950243 6 C py 300 -3.743096 11 O s
126 -3.254569 5 C s 156 -3.181821 6 C px
Vector 264 Occ=0.000000D+00 E= 3.450831D+00
MO Center= -1.3D-01, 1.1D+00, 4.3D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.979182 4 C s 115 -0.948471 4 C dyz
68 -0.863836 3 C s 144 -0.851202 5 C dyz
84 -0.838991 3 C dxz 100 0.815842 4 C pz
109 0.802695 4 C dyz 78 0.776756 3 C dxz
138 0.770970 5 C dyz 202 0.754910 7 C dyz
Vector 265 Occ=0.000000D+00 E= 3.468334D+00
MO Center= -5.7D-01, 5.9D-01, 9.4D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -4.775033 4 C s 68 4.427385 3 C s
155 -4.030198 6 C s 126 3.941294 5 C s
184 3.931588 7 C s 39 -3.834866 2 C s
127 -3.001804 5 C px 217 -2.672112 8 N s
99 2.601527 4 C py 271 -2.409598 10 O s
Vector 266 Occ=0.000000D+00 E= 3.476335D+00
MO Center= -3.3D-01, 7.4D-01, 5.9D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.250004 2 C s 184 -2.999402 7 C s
101 2.022190 4 C s 72 1.949183 3 C s
68 -1.663519 3 C s 155 1.585660 6 C s
10 -1.526942 1 O s 300 -1.488913 11 O s
271 1.422433 10 O s 242 -1.304006 9 O s
Vector 267 Occ=0.000000D+00 E= 3.484668D+00
MO Center= -2.3D-01, 6.4D-01, 2.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.093680 3 C s 97 -11.043528 4 C s
39 -10.852997 2 C s 126 10.310848 5 C s
155 -8.950406 6 C s 184 7.589955 7 C s
40 -5.042479 2 C px 70 -4.974936 3 C py
99 4.319101 4 C py 186 4.167483 7 C py
Vector 268 Occ=0.000000D+00 E= 3.491039D+00
MO Center= -6.0D-01, 6.2D-01, 9.6D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.919204 2 C s 68 -4.605526 3 C s
184 -3.961303 7 C s 97 3.897168 4 C s
155 3.155194 6 C s 126 -2.989442 5 C s
40 2.423663 2 C px 70 2.142201 3 C py
186 -1.702508 7 C py 10 1.665449 1 O s
Vector 269 Occ=0.000000D+00 E= 3.503802D+00
MO Center= -4.3D-01, 6.2D-01, 6.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.363023 2 C s 68 -14.616894 3 C s
126 -12.636566 5 C s 184 -11.824548 7 C s
97 11.704427 4 C s 155 11.272918 6 C s
186 -6.258495 7 C py 40 6.158949 2 C px
70 5.990312 3 C py 157 4.840405 6 C py
Vector 270 Occ=0.000000D+00 E= 3.565482D+00
MO Center= -1.8D-01, 7.1D-01, 3.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.341107 2 C s 68 -4.654844 3 C s
184 -2.784153 7 C s 70 2.669643 3 C py
40 2.612856 2 C px 72 2.469119 3 C s
128 2.311667 5 C py 93 -2.054063 4 C s
141 -2.007958 5 C dxy 102 1.742803 4 C px
Vector 271 Occ=0.000000D+00 E= 3.599427D+00
MO Center= -3.4D-01, 6.3D-01, 6.5D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.405821 5 C s 97 -4.798661 4 C s
155 -3.986243 6 C s 157 -2.198068 6 C py
68 2.183378 3 C s 186 2.121971 7 C py
198 -2.023537 7 C dxx 127 -1.803807 5 C px
142 -1.727309 5 C dxz 56 1.711442 2 C dyy
Vector 272 Occ=0.000000D+00 E= 3.615273D+00
MO Center= -4.4D-01, 1.1D+00, 8.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.486142 5 C s 155 -4.311373 6 C s
184 3.870409 7 C s 97 -3.447736 4 C s
39 -2.876921 2 C s 68 2.628063 3 C s
127 -2.085011 5 C px 331 1.994341 13 H s
99 1.971326 4 C py 341 -1.877387 14 H s
Vector 273 Occ=0.000000D+00 E= 3.629857D+00
MO Center= -4.1D-01, 6.6D-01, 8.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.341497 6 C s 126 -3.552123 5 C s
184 -3.549826 7 C s 156 -3.457522 6 C px
185 -3.400512 7 C px 331 -3.139250 13 H s
114 -3.059544 4 C dyy 85 2.994653 3 C dyy
341 2.714224 14 H s 97 2.437317 4 C s
Vector 274 Occ=0.000000D+00 E= 3.641298D+00
MO Center= -3.8D-01, 1.4D+00, 6.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.599379 6 C s 184 -6.555057 7 C s
126 -6.026797 5 C s 97 5.877964 4 C s
99 -4.727237 4 C py 39 4.519440 2 C s
40 4.301580 2 C px 68 -4.277268 3 C s
127 4.114672 5 C px 70 3.987582 3 C py
Vector 275 Occ=0.000000D+00 E= 3.684767D+00
MO Center= -6.3D-01, 5.8D-01, 1.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.733839 5 C s 157 -5.413166 6 C py
127 -4.880944 5 C px 97 -4.135158 4 C s
155 -3.946481 6 C s 300 3.163729 11 O s
54 -3.075996 2 C dxy 217 -2.602428 8 N s
213 -2.373490 8 N s 141 2.321369 5 C dxy
Vector 276 Occ=0.000000D+00 E= 3.695895D+00
MO Center= -1.2D+00, 1.4D+00, 1.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.840964 6 C s 127 1.190091 5 C px
126 -1.017461 5 C s 326 0.921791 12 H pz
54 0.914812 2 C dxy 184 -0.896980 7 C s
300 -0.877189 11 O s 160 -0.834386 6 C px
57 0.826108 2 C dyz 97 0.793705 4 C s
Vector 277 Occ=0.000000D+00 E= 3.741575D+00
MO Center= 3.9D-01, 1.2D+00, -3.0D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.607160 6 C s 39 1.370417 2 C s
144 1.336372 5 C dyz 184 -1.332239 7 C s
57 -1.265537 2 C dyz 126 -1.261136 5 C s
68 -1.170485 3 C s 97 1.051677 4 C s
275 -1.013892 10 O s 171 0.973694 6 C dxz
Vector 278 Occ=0.000000D+00 E= 3.747714D+00
MO Center= 2.3D-01, -3.2D-01, -3.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.355248 3 C s 102 3.027013 4 C px
54 -2.750401 2 C dxy 132 -2.457058 5 C py
130 -2.262650 5 C s 69 -2.032218 3 C px
41 -1.837443 2 C py 111 1.782071 4 C dxx
43 1.746719 2 C s 218 -1.720832 8 N px
Vector 279 Occ=0.000000D+00 E= 3.824837D+00
MO Center= -1.9D-01, 3.8D-01, 2.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.349128 6 C s 126 -16.047416 5 C s
39 15.808717 2 C s 184 -15.363497 7 C s
97 13.428978 4 C s 68 -13.239285 3 C s
40 5.771600 2 C px 70 5.382692 3 C py
99 -5.373823 4 C py 127 5.181257 5 C px
Vector 280 Occ=0.000000D+00 E= 3.839502D+00
MO Center= -3.5D-01, 2.6D+00, 7.5D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -0.833643 5 C s 275 -0.819580 10 O s
346 0.820411 14 H pz 155 0.798476 6 C s
39 0.779456 2 C s 336 0.777824 13 H pz
349 -0.682391 14 H pz 68 -0.673460 3 C s
339 -0.640970 13 H pz 184 -0.628348 7 C s
Vector 281 Occ=0.000000D+00 E= 3.850498D+00
MO Center= -2.2D-02, 4.8D-01, 1.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -12.825806 6 C s 126 12.688655 5 C s
39 -11.346609 2 C s 184 10.625432 7 C s
68 10.453207 3 C s 97 -10.043010 4 C s
127 -6.287529 5 C px 157 -5.523712 6 C py
112 -5.036382 4 C dxy 40 -4.823125 2 C px
Vector 282 Occ=0.000000D+00 E= 3.886329D+00
MO Center= -7.6D-01, 2.0D+00, 1.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.880983 2 C s 101 -0.873921 4 C s
336 0.795909 13 H pz 86 0.763648 3 C dyz
155 -0.753234 6 C s 339 -0.742846 13 H pz
346 -0.657828 14 H pz 349 0.626783 14 H pz
126 0.601529 5 C s 80 -0.580262 3 C dyz
Vector 283 Occ=0.000000D+00 E= 3.900133D+00
MO Center= -2.0D-01, 4.1D-01, 5.0D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.733839 5 C s 83 -2.951399 3 C dxy
101 -2.865235 4 C s 155 -2.660269 6 C s
112 -2.616011 4 C dxy 39 -2.529425 2 C s
43 2.283669 2 C s 199 2.069907 7 C dxy
72 -1.923247 3 C s 300 1.912840 11 O s
Vector 284 Occ=0.000000D+00 E= 3.907607D+00
MO Center= -1.5D-01, 5.8D-01, 6.6D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.474723 4 C s 43 -2.901066 2 C s
83 2.515481 3 C dxy 72 1.966585 3 C s
112 1.904234 4 C dxy 126 -1.911268 5 C s
199 -1.893176 7 C dxy 45 -1.664794 2 C py
300 -1.571723 11 O s 56 -1.449069 2 C dyy
Vector 285 Occ=0.000000D+00 E= 3.916002D+00
MO Center= -1.7D+00, 1.2D+00, 2.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.674509 3 C s 101 5.974658 4 C s
130 -5.310418 5 C s 132 -3.844629 5 C py
43 -3.644657 2 C s 159 -3.563034 6 C s
184 3.197595 7 C s 10 -2.575561 1 O s
188 -2.494275 7 C s 68 -2.446601 3 C s
Vector 286 Occ=0.000000D+00 E= 3.961098D+00
MO Center= -1.0D+00, 9.3D-01, 1.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.895915 3 C s 184 5.553788 7 C s
39 -5.060215 2 C s 97 -4.529547 4 C s
155 -4.421494 6 C s 64 -4.215952 3 C s
331 3.494344 13 H s 82 -2.877238 3 C dxx
70 -2.786902 3 C py 85 -2.714248 3 C dyy
Vector 287 Occ=0.000000D+00 E= 3.975186D+00
MO Center= -4.4D-01, 9.3D-01, 7.5D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.345826 7 C s 97 -4.476383 4 C s
341 -3.485704 14 H s 180 -3.322855 7 C s
351 3.072951 15 H s 155 -2.873728 6 C s
112 2.844700 4 C dxy 93 2.799374 4 C s
114 2.660500 4 C dyy 201 -2.642351 7 C dyy
Vector 288 Occ=0.000000D+00 E= 4.013303D+00
MO Center= -3.2D-01, 8.8D-01, 6.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.067901 5 C s 155 -6.873412 6 C s
72 3.472758 3 C s 97 -3.429125 4 C s
83 3.410613 3 C dxy 68 2.976531 3 C s
331 2.900020 13 H s 157 -2.575045 6 C py
53 2.275655 2 C dxx 127 -2.244796 5 C px
Vector 289 Occ=0.000000D+00 E= 4.036949D+00
MO Center= -2.4D-01, 6.7D-01, 4.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.224439 4 C s 68 -6.013613 3 C s
126 -4.795640 5 C s 43 4.667123 2 C s
351 4.030416 15 H s 341 3.823482 14 H s
101 -3.597051 4 C s 114 -3.509259 4 C dyy
331 -3.458152 13 H s 199 -3.435792 7 C dxy
Vector 290 Occ=0.000000D+00 E= 4.073233D+00
MO Center= -1.2D+00, 6.6D-01, 1.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -4.539625 4 C s 43 4.497082 2 C s
73 3.362113 3 C px 155 3.227841 6 C s
39 -2.387483 2 C s 45 2.209310 2 C py
102 2.033954 4 C px 130 -1.715380 5 C s
184 1.684756 7 C s 170 -1.670821 6 C dxy
Vector 291 Occ=0.000000D+00 E= 4.118473D+00
MO Center= -3.4D-01, 1.2D+00, 6.7D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -8.729400 3 C s 39 8.314584 2 C s
184 -3.706788 7 C s 35 -3.103708 2 C s
72 3.002072 3 C s 40 2.831398 2 C px
97 2.388487 4 C s 83 2.274121 3 C dxy
56 -2.142029 2 C dyy 70 2.088374 3 C py
Vector 292 Occ=0.000000D+00 E= 4.144099D+00
MO Center= 8.1D-01, 9.0D-01, -7.1D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.856853 3 C s 130 -4.972021 5 C s
102 4.797774 4 C px 68 4.511982 3 C s
43 4.303558 2 C s 73 3.663613 3 C px
97 -3.280966 4 C s 132 -2.962938 5 C py
101 -2.933581 4 C s 70 -2.844576 3 C py
Vector 293 Occ=0.000000D+00 E= 4.149198D+00
MO Center= 1.9D-01, 1.0D+00, -7.2D-04, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -7.285213 4 C s 68 6.952734 3 C s
101 -5.748955 4 C s 43 5.038035 2 C s
39 -4.572799 2 C s 184 4.510444 7 C s
64 -4.400766 3 C s 93 3.798285 4 C s
126 3.687931 5 C s 180 -3.675203 7 C s
Vector 294 Occ=0.000000D+00 E= 4.190867D+00
MO Center= -2.4D-01, 5.6D-01, 5.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.789187 4 C s 43 6.110519 2 C s
101 -5.965873 4 C s 112 5.062477 4 C dxy
126 -4.671488 5 C s 155 -3.943299 6 C s
341 -3.799191 14 H s 184 3.777501 7 C s
73 3.698510 3 C px 83 3.568321 3 C dxy
Vector 295 Occ=0.000000D+00 E= 4.209808D+00
MO Center= -9.3D-01, 2.0D+00, 1.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -6.388012 6 C s 98 6.106305 4 C px
69 5.460628 3 C px 97 -5.059180 4 C s
128 -4.694130 5 C py 68 4.366096 3 C s
10 -3.368405 1 O s 126 3.051564 5 C s
72 2.836379 3 C s 101 2.777812 4 C s
Vector 296 Occ=0.000000D+00 E= 4.227433D+00
MO Center= -6.9D-01, 1.3D+00, 1.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.785785 7 C s 41 5.272868 2 C py
69 4.283416 3 C px 98 3.898330 4 C px
300 3.050221 11 O s 39 -2.923816 2 C s
127 -2.793456 5 C px 186 2.526892 7 C py
155 -2.226264 6 C s 185 -2.179440 7 C px
Vector 297 Occ=0.000000D+00 E= 4.299227D+00
MO Center= -6.3D-02, -1.5D-01, 1.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.555008 2 C dyy 127 3.473088 5 C px
97 2.907759 4 C s 156 -2.894749 6 C px
199 2.551367 7 C dxy 126 -2.229047 5 C s
155 2.158362 6 C s 35 2.134250 2 C s
39 -2.112804 2 C s 198 -2.115859 7 C dxx
Vector 298 Occ=0.000000D+00 E= 4.391185D+00
MO Center= -4.6D-01, -6.6D-01, 7.5D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 7.950950 6 C px 185 7.673217 7 C px
128 6.951438 5 C py 41 -6.469842 2 C py
72 5.217124 3 C s 130 -4.263702 5 C s
155 -4.054897 6 C s 69 -4.015631 3 C px
98 -3.804492 4 C px 102 3.540212 4 C px
Vector 299 Occ=0.000000D+00 E= 4.485890D+00
MO Center= -1.8D-01, 5.6D-01, 2.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 -6.674058 5 C dyy 170 6.597196 6 C dxy
56 6.488143 2 C dyy 199 5.783834 7 C dxy
126 5.732873 5 C s 64 -5.614240 3 C s
93 5.634477 4 C s 169 5.500322 6 C dxx
39 -5.294949 2 C s 111 5.281536 4 C dxx
Vector 300 Occ=0.000000D+00 E= 4.542544D+00
MO Center= -3.8D-01, 3.9D-01, 5.8D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.235620 7 C s 331 4.460279 13 H s
199 4.397845 7 C dxy 351 -4.351035 15 H s
39 -3.705036 2 C s 126 3.604604 5 C s
97 -3.069244 4 C s 170 3.055475 6 C dxy
85 -2.798251 3 C dyy 83 2.779573 3 C dxy
Vector 301 Occ=0.000000D+00 E= 4.625399D+00
MO Center= 4.2D-01, -2.9D-01, -6.4D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.342310 4 C dxy 97 3.311244 4 C s
213 2.889219 8 N s 341 -2.286951 14 H s
169 -2.229559 6 C dxx 143 2.205096 5 C dyy
180 2.192271 7 C s 184 -2.196378 7 C s
198 1.975973 7 C dxx 73 -1.676820 3 C px
Vector 302 Occ=0.000000D+00 E= 4.695073D+00
MO Center= -6.9D-02, 4.1D-01, 5.9D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.197597 4 C s 184 -3.360025 7 C s
68 -3.254604 3 C s 127 3.233991 5 C px
341 -3.165813 14 H s 331 2.808223 13 H s
112 2.750892 4 C dxy 155 2.691599 6 C s
114 2.637953 4 C dyy 40 2.619378 2 C px
Vector 303 Occ=0.000000D+00 E= 4.758844D+00
MO Center= 3.4D-01, -7.1D-01, -5.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -4.040395 8 N s 126 3.931538 5 C s
184 3.727994 7 C s 157 -3.027599 6 C py
97 -2.614871 4 C s 39 -2.380864 2 C s
68 1.944385 3 C s 186 1.952294 7 C py
127 -1.914522 5 C px 199 1.683338 7 C dxy
Vector 304 Occ=0.000000D+00 E= 4.783646D+00
MO Center= 9.0D-01, -1.7D+00, -1.4D-01, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.089891 7 C s 156 3.068786 6 C px
126 -2.380596 5 C s 128 1.905427 5 C py
39 -1.800002 2 C s 185 1.779104 7 C px
225 1.620824 8 N dyz 231 -1.525875 8 N dyz
40 -1.315119 2 C px 157 1.226915 6 C py
Vector 305 Occ=0.000000D+00 E= 4.818160D+00
MO Center= -1.2D-02, 1.5D-01, 3.3D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 3.139213 7 C dxy 43 2.914113 2 C s
170 2.766130 6 C dxy 102 2.539658 4 C px
72 2.221108 3 C s 351 -1.947857 15 H s
68 1.917590 3 C s 101 -1.815654 4 C s
112 -1.749951 4 C dxy 143 -1.746763 5 C dyy
Vector 306 Occ=0.000000D+00 E= 4.882997D+00
MO Center= 1.3D-01, -1.4D-01, -1.6D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.244410 3 C s 126 1.154366 5 C s
130 -0.935751 5 C s 155 -0.937744 6 C s
299 0.931344 11 O pz 9 0.892620 1 O pz
102 0.858296 4 C px 133 -0.860622 5 C pz
68 0.782454 3 C s 295 -0.746480 11 O pz
Vector 307 Occ=0.000000D+00 E= 4.912931D+00
MO Center= -1.6D+00, 2.0D-01, 2.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -1.320463 3 C s 9 1.292738 1 O pz
275 1.286949 10 O s 246 -1.130722 9 O s
218 1.094399 8 N px 5 -1.025794 1 O pz
46 -0.992985 2 C pz 13 -0.938217 1 O pz
132 0.918087 5 C py 102 -0.901548 4 C px
Vector 308 Occ=0.000000D+00 E= 4.921998D+00
MO Center= 4.7D-01, -2.3D+00, 3.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.029791 3 C s 217 2.864987 8 N s
130 -2.512330 5 C s 132 -2.201035 5 C py
161 2.008493 6 C py 102 1.947614 4 C px
73 1.655439 3 C px 159 -1.486510 6 C s
213 -1.311512 8 N s 43 1.255893 2 C s
Vector 309 Occ=0.000000D+00 E= 4.927154D+00
MO Center= 1.8D+00, -1.3D+00, -5.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.525989 3 C s 246 -2.406039 9 O s
217 2.217531 8 N s 160 -2.199167 6 C px
130 -2.180972 5 C s 218 2.086560 8 N px
189 1.516807 7 C px 159 -1.476515 6 C s
184 1.390736 7 C s 156 1.257266 6 C px
Vector 310 Occ=0.000000D+00 E= 4.949230D+00
MO Center= 1.4D+00, -1.2D+00, -3.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.001117 3 C s 101 3.142290 4 C s
130 -2.383896 5 C s 275 -2.168971 10 O s
43 -2.101168 2 C s 132 -1.896514 5 C py
45 -1.843552 2 C py 159 -1.838488 6 C s
97 1.788880 4 C s 246 1.632955 9 O s
Vector 311 Occ=0.000000D+00 E= 4.983703D+00
MO Center= -9.4D-01, -1.3D-01, 1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.164205 2 C s 54 1.789298 2 C dxy
101 -1.748881 4 C s 64 -1.587167 3 C s
73 1.467554 3 C px 102 1.471340 4 C px
190 -1.409971 7 C py 182 1.396725 7 C py
85 -1.345664 3 C dyy 37 1.312317 2 C py
Vector 312 Occ=0.000000D+00 E= 5.011987D+00
MO Center= 6.7D-01, -6.5D-01, -9.5D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -3.294071 8 N s 170 3.228174 6 C dxy
83 -2.290213 3 C dxy 199 2.094539 7 C dxy
213 1.909383 8 N s 43 1.798947 2 C s
246 1.754774 9 O s 157 1.727548 6 C py
112 -1.685727 4 C dxy 275 1.638629 10 O s
Vector 313 Occ=0.000000D+00 E= 5.022076D+00
MO Center= -9.3D-02, 7.9D-01, 3.4D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.486246 3 C s 83 2.438941 3 C dxy
112 2.376736 4 C dxy 130 -2.012456 5 C s
184 -2.006854 7 C s 102 1.929679 4 C px
73 1.733050 3 C px 341 -1.727550 14 H s
331 1.711440 13 H s 132 -1.675253 5 C py
Vector 314 Occ=0.000000D+00 E= 5.145857D+00
MO Center= -9.2D-02, 6.3D-01, 1.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -3.160572 5 C dxy 170 3.142279 6 C dxy
124 2.998029 5 C py 213 -2.668676 8 N s
199 2.469030 7 C dxy 184 2.441601 7 C s
155 -2.331297 6 C s 37 -2.305842 2 C py
126 2.316784 5 C s 54 -2.291398 2 C dxy
Vector 315 Occ=0.000000D+00 E= 5.179060D+00
MO Center= 3.5D-01, -9.4D-01, -6.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.591614 8 N s 126 -4.951380 5 C s
184 -4.270191 7 C s 155 3.796667 6 C s
169 -3.538841 6 C dxx 217 -3.411797 8 N s
151 -3.394430 6 C s 157 3.315125 6 C py
97 3.094500 4 C s 170 -2.956741 6 C dxy
Vector 316 Occ=0.000000D+00 E= 5.353040D+00
MO Center= 1.1D+00, -1.9D+00, -2.2D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 -3.650645 6 C py 126 3.416953 5 C s
228 3.237388 8 N dxy 213 -3.008700 8 N s
155 -2.961611 6 C s 184 2.811634 7 C s
215 -2.762545 8 N py 156 1.960662 6 C px
127 -1.773526 5 C px 151 1.661936 6 C s
Vector 317 Occ=0.000000D+00 E= 5.398839D+00
MO Center= 8.1D-01, -1.7D+00, -9.3D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 2.877092 6 C dxy 184 -2.483398 7 C s
169 -2.264640 6 C dxx 101 -2.192101 4 C s
43 1.910619 2 C s 230 1.877053 8 N dyy
180 1.833117 7 C s 227 -1.751820 8 N dxx
228 1.743837 8 N dxy 127 1.728432 5 C px
Vector 318 Occ=0.000000D+00 E= 5.589325D+00
MO Center= -2.0D+00, 8.4D-01, 2.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.566998 7 C s 40 -2.167365 2 C px
53 -1.956371 2 C dxx 199 1.631255 7 C dxy
83 -1.578408 3 C dxy 8 1.512799 1 O py
39 -1.306131 2 C s 331 -1.266676 13 H s
68 1.203558 3 C s 186 1.121457 7 C py
Vector 319 Occ=0.000000D+00 E= 5.662587D+00
MO Center= 1.2D+00, 8.3D-01, -1.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.823059 6 C s 184 -5.854118 7 C s
126 -4.347633 5 C s 157 3.895206 6 C py
127 3.730344 5 C px 97 3.523061 4 C s
39 3.196954 2 C s 186 -3.130918 7 C py
68 -2.935188 3 C s 170 -2.620657 6 C dxy
Vector 320 Occ=0.000000D+00 E= 6.014898D+00
MO Center= -9.0D-01, 7.5D-01, 1.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.240652 3 C s 101 3.608196 4 C s
130 -2.846366 5 C s 43 -2.624868 2 C s
155 -2.256754 6 C s 132 -2.072555 5 C py
45 -1.921688 2 C py 127 -1.922605 5 C px
97 -1.848512 4 C s 213 -1.780132 8 N s
Vector 321 Occ=0.000000D+00 E= 6.081592D+00
MO Center= -2.4D-02, 6.1D-01, 6.7D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.231973 3 C s 97 -3.178091 4 C s
112 -3.091691 4 C dxy 83 -3.011169 3 C dxy
199 2.643591 7 C dxy 184 2.544946 7 C s
56 2.461909 2 C dyy 143 -2.374475 5 C dyy
170 2.367113 6 C dxy 155 -2.094391 6 C s
Vector 322 Occ=0.000000D+00 E= 6.108151D+00
MO Center= 1.1D+00, -1.7D+00, -1.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.725058 4 C s 170 -2.698837 6 C dxy
184 -2.517534 7 C s 143 2.435700 5 C dyy
126 -2.321397 5 C s 155 2.270814 6 C s
68 -2.050266 3 C s 39 1.985406 2 C s
213 -1.974697 8 N s 169 -1.925211 6 C dxx
Vector 323 Occ=0.000000D+00 E= 6.269750D+00
MO Center= 1.2D+00, -2.1D+00, -2.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 1.850108 8 N px 212 -1.390071 8 N pz
239 1.349139 9 O px 246 -1.324793 9 O s
275 1.297232 10 O s 258 1.259015 9 O dxz
228 -1.037264 8 N dxy 269 1.025807 10 O py
256 -0.983230 9 O dxx 214 0.962935 8 N px
Vector 324 Occ=0.000000D+00 E= 6.625019D+00
MO Center= 9.8D-01, -2.3D+00, -5.9D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 -1.248532 6 C py 184 1.215052 7 C s
213 -1.198578 8 N s 126 1.169012 5 C s
39 -1.039421 2 C s 217 -0.888381 8 N s
254 -0.869343 9 O dyz 281 -0.826593 10 O dxz
72 0.728567 3 C s 186 0.717783 7 C py
Vector 325 Occ=0.000000D+00 E= 6.661263D+00
MO Center= 1.3D+00, -2.1D+00, -3.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.559127 3 C s 130 -1.281676 5 C s
254 -1.249121 9 O dyz 156 1.138138 6 C px
126 -1.001951 5 C s 184 0.989657 7 C s
132 -0.896192 5 C py 102 0.876757 4 C px
251 -0.828774 9 O dxy 283 -0.794343 10 O dyz
Vector 326 Occ=0.000000D+00 E= 6.705970D+00
MO Center= 1.3D+00, -2.1D+00, -2.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.630384 8 N s 213 1.094552 8 N s
72 -1.036974 3 C s 157 1.038860 6 C py
156 -0.941468 6 C px 155 -0.930829 6 C s
161 0.758957 6 C py 253 -0.726777 9 O dyy
215 0.698551 8 N py 280 0.682409 10 O dxy
Vector 327 Occ=0.000000D+00 E= 6.721108D+00
MO Center= 1.1D+00, -2.2D+00, -1.3D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.434784 7 C s 39 -1.721112 2 C s
72 -1.266403 3 C s 214 -1.165021 8 N px
156 1.021992 6 C px 242 1.022676 9 O s
280 0.985162 10 O dxy 126 -0.958016 5 C s
186 0.945351 7 C py 271 -0.909448 10 O s
Vector 328 Occ=0.000000D+00 E= 6.735136D+00
MO Center= -1.2D+00, 6.7D-01, 1.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.564383 1 O dyz 312 1.148903 11 O dyz
28 -0.947804 1 O dyz 318 -0.696989 11 O dyz
72 0.438851 3 C s 217 0.384415 8 N s
57 0.346381 2 C dyz 102 0.343258 4 C px
130 -0.336359 5 C s 132 -0.311811 5 C py
Vector 329 Occ=0.000000D+00 E= 6.755604D+00
MO Center= 3.7D-01, 7.1D-01, -3.4D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
312 1.559713 11 O dyz 22 -1.174602 1 O dyz
318 -0.970794 11 O dyz 72 0.759279 3 C s
28 0.728748 1 O dyz 130 -0.559352 5 C s
144 0.495878 5 C dyz 132 -0.468231 5 C py
102 0.449725 4 C px 57 -0.397214 2 C dyz
Vector 330 Occ=0.000000D+00 E= 6.800063D+00
MO Center= -1.9D+00, 7.1D-01, 2.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.686763 1 O dxz 26 -1.115318 1 O dxz
310 -0.926671 11 O dxz 55 -0.618138 2 C dxz
316 0.611826 11 O dxz 142 0.341878 5 C dxz
184 0.284819 7 C s 13 -0.266577 1 O pz
18 0.228483 1 O dxx 23 -0.227805 1 O dzz
Vector 331 Occ=0.000000D+00 E= 6.816930D+00
MO Center= 1.2D+00, -2.0D+00, -1.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -0.948599 10 O dyz 39 0.928146 2 C s
170 -0.901087 6 C dxy 184 -0.779572 7 C s
280 -0.763271 10 O dxy 213 0.738994 8 N s
289 0.707319 10 O dyz 199 -0.624834 7 C dxy
250 -0.589975 9 O dxx 97 0.581860 4 C s
Vector 332 Occ=0.000000D+00 E= 6.821605D+00
MO Center= 1.0D+00, 4.7D-01, -1.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 1.606505 11 O dxz 316 -1.095595 11 O dxz
20 0.924386 1 O dxz 142 -0.750412 5 C dxz
26 -0.632300 1 O dxz 55 -0.418103 2 C dxz
170 0.418641 6 C dxy 173 -0.353209 6 C dyz
72 0.347417 3 C s 303 0.311698 11 O pz
Vector 333 Occ=0.000000D+00 E= 6.861539D+00
MO Center= 1.1D+00, -2.3D+00, -1.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -2.303681 6 C px 126 2.242564 5 C s
184 -1.994087 7 C s 128 -1.528452 5 C py
157 -1.489262 6 C py 185 -1.158443 7 C px
72 1.054283 3 C s 101 1.048539 4 C s
214 0.900903 8 N px 43 -0.701389 2 C s
Vector 334 Occ=0.000000D+00 E= 6.907814D+00
MO Center= 1.2D+00, -2.2D+00, -1.9D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.623284 7 C s 156 1.157721 6 C px
251 -1.024188 9 O dxy 281 -0.855778 10 O dxz
39 -0.743780 2 C s 254 0.708856 9 O dyz
257 0.707712 9 O dxy 128 0.686814 5 C py
185 0.672734 7 C px 287 0.572068 10 O dxz
Vector 335 Occ=0.000000D+00 E= 7.052901D+00
MO Center= 1.2D+00, -2.2D+00, -1.9D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.607581 8 N s 157 2.033568 6 C py
215 1.835436 8 N py 126 -1.162829 5 C s
184 -1.144629 7 C s 251 -1.143319 9 O dxy
257 1.072750 9 O dxy 186 -1.033770 7 C py
39 1.005323 2 C s 156 -0.945120 6 C px
Vector 336 Occ=0.000000D+00 E= 7.104895D+00
MO Center= -1.6D+00, 7.0D-01, 2.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.122290 1 O s 101 -2.707009 4 C s
72 -2.559995 3 C s 300 2.074611 11 O s
54 1.918232 2 C dxy 43 1.841934 2 C s
12 1.687736 1 O py 184 -1.671009 7 C s
130 1.499254 5 C s 321 -1.380495 12 H s
Vector 337 Occ=0.000000D+00 E= 7.160496D+00
MO Center= 7.8D-01, 6.8D-01, -9.6D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.397644 11 O s 155 -3.526206 6 C s
72 -3.117094 3 C s 184 2.763452 7 C s
10 -2.384543 1 O s 141 -2.191447 5 C dxy
130 2.051524 5 C s 132 2.051672 5 C py
302 2.005628 11 O py 98 1.819464 4 C px
Vector 338 Occ=0.000000D+00 E= 7.239565D+00
MO Center= -1.2D+00, 4.0D-01, 1.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.665405 1 O s 300 3.518950 11 O s
72 -3.416555 3 C s 130 2.396851 5 C s
40 2.335543 2 C px 101 -2.333192 4 C s
213 -2.181004 8 N s 127 -1.932004 5 C px
35 -1.908063 2 C s 132 1.787950 5 C py
Vector 339 Occ=0.000000D+00 E= 7.248551D+00
MO Center= 1.1D+00, -2.1D+00, -1.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -3.998784 10 O s 242 3.845679 9 O s
214 -2.788892 8 N px 216 1.916548 8 N pz
126 -1.797359 5 C s 273 -1.500380 10 O py
300 -1.391352 11 O s 215 -1.349238 8 N py
243 -1.302103 9 O px 156 1.131791 6 C px
Vector 340 Occ=0.000000D+00 E= 7.254185D+00
MO Center= 2.2D-01, 4.6D-01, -3.8D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 -4.495608 11 O s 10 4.253566 1 O s
68 -3.882302 3 C s 97 3.841063 4 C s
155 3.690370 6 C s 184 -3.576551 7 C s
39 2.391535 2 C s 35 -2.225184 2 C s
122 2.080613 5 C s 126 -2.086394 5 C s
Vector 341 Occ=0.000000D+00 E= 7.277531D+00
MO Center= 1.3D+00, -1.5D+00, -1.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.399086 11 O s 127 -3.779738 5 C px
97 -3.493589 4 C s 126 3.385808 5 C s
184 3.309459 7 C s 157 -3.144490 6 C py
217 -3.024057 8 N s 271 -2.894810 10 O s
242 -2.669377 9 O s 215 -2.427264 8 N py
Vector 342 Occ=0.000000D+00 E= 7.358025D+00
MO Center= -1.8D+00, 7.0D-01, 2.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.173488 1 O px 40 1.933178 2 C px
68 -1.893390 3 C s 127 -1.812420 5 C px
53 -1.688252 2 C dxx 10 1.556492 1 O s
43 -1.517560 2 C s 101 1.474161 4 C s
14 1.416319 1 O s 126 1.406217 5 C s
Vector 343 Occ=0.000000D+00 E= 7.375827D+00
MO Center= 1.0D+00, 5.8D-01, -1.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.259313 4 C s 68 -2.542694 3 C s
72 -2.534017 3 C s 127 2.266260 5 C px
130 2.136240 5 C s 43 -2.105113 2 C s
102 -2.080191 4 C px 301 2.087168 11 O px
184 -2.007484 7 C s 73 -1.785924 3 C px
Vector 344 Occ=0.000000D+00 E= 8.475395D+00
MO Center= -4.9D-01, 1.1D+00, 7.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.839321 3 C s 39 3.377865 2 C s
93 3.298450 4 C s 180 2.935058 7 C s
122 2.648209 5 C s 35 2.449659 2 C s
217 -2.454916 8 N s 97 2.397212 4 C s
126 2.382868 5 C s 155 2.368428 6 C s
Vector 345 Occ=0.000000D+00 E= 8.582495D+00
MO Center= -4.3D-01, 7.8D-01, 7.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.184374 2 C s 126 -4.055691 5 C s
93 -3.543493 4 C s 180 3.531828 7 C s
35 3.328352 2 C s 122 -3.200646 5 C s
52 -1.750524 2 C dzz 47 -1.739377 2 C dxx
140 1.742619 5 C dxx 50 -1.718386 2 C dyy
Vector 346 Occ=0.000000D+00 E= 8.588499D+00
MO Center= -2.9D-01, 5.6D-01, 4.6D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.093124 6 C s 155 3.888433 6 C s
64 -3.587071 3 C s 217 -2.920819 8 N s
180 2.805058 7 C s 68 -2.663140 3 C s
122 2.222451 5 C s 168 -2.005772 6 C dzz
163 -1.982099 6 C dxx 166 -1.983819 6 C dyy
Vector 347 Occ=0.000000D+00 E= 8.788294D+00
MO Center= -4.2D-01, 7.4D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.398322 5 C s 39 5.616565 2 C s
155 -4.542782 6 C s 68 -3.601732 3 C s
35 3.179553 2 C s 122 2.905913 5 C s
151 -2.270048 6 C s 97 -2.207331 4 C s
53 -2.180339 2 C dxx 64 -2.120440 3 C s
Vector 348 Occ=0.000000D+00 E= 8.806074D+00
MO Center= -4.1D-01, 8.6D-01, 6.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.686341 4 C s 184 5.356788 7 C s
68 -4.552792 3 C s 155 -4.079726 6 C s
180 3.134114 7 C s 93 3.090237 4 C s
43 2.628961 2 C s 64 -2.509488 3 C s
101 -2.358833 4 C s 151 -2.337222 6 C s
Vector 349 Occ=0.000000D+00 E= 8.929234D+00
MO Center= -4.6D-01, 6.9D-01, 7.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.718734 7 C s 39 7.545968 2 C s
155 7.526176 6 C s 126 -7.290656 5 C s
97 7.202285 4 C s 68 -7.053627 3 C s
180 -2.214309 7 C s 151 1.965028 6 C s
93 1.883793 4 C s 64 -1.850770 3 C s
Vector 350 Occ=0.000000D+00 E= 1.258615D+01
MO Center= 9.2D-01, -1.7D+00, -1.5D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.947259 8 N s 209 6.850493 8 N s
226 -3.236660 8 N dzz 221 -3.217455 8 N dxx
224 -3.229059 8 N dyy 227 -2.649925 8 N dxx
230 -2.622767 8 N dyy 232 -2.607892 8 N dzz
205 -1.849413 8 N s 217 -1.245797 8 N s
Vector 351 Occ=0.000000D+00 E= 1.759820D+01
MO Center= -2.0D+00, 1.2D-01, 2.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.554327 1 O s 10 5.820408 1 O s
18 -2.858343 1 O dxx 21 -2.844862 1 O dyy
23 -2.856923 1 O dzz 14 -2.594899 1 O s
267 -2.538839 10 O s 24 -2.410781 1 O dxx
29 -2.407777 1 O dzz 27 -2.386004 1 O dyy
Vector 352 Occ=0.000000D+00 E= 1.763314D+01
MO Center= 2.3D-01, -1.2D+00, -8.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.639936 8 N s 238 4.558741 9 O s
242 4.335594 9 O s 267 4.111854 10 O s
6 3.839473 1 O s 271 3.823161 10 O s
10 3.525721 1 O s 246 -3.507763 9 O s
72 3.477778 3 C s 275 -3.014840 10 O s
Vector 353 Occ=0.000000D+00 E= 1.765926D+01
MO Center= 2.1D+00, 2.8D-01, -2.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 6.916293 11 O s 300 6.729633 11 O s
217 4.227848 8 N s 126 3.632268 5 C s
155 -3.180796 6 C s 308 -3.060622 11 O dxx
313 -3.054934 11 O dzz 311 -3.034997 11 O dyy
97 -2.756825 4 C s 314 -2.616589 11 O dxx
Vector 354 Occ=0.000000D+00 E= 1.783013D+01
MO Center= 1.2D+00, -2.2D+00, -2.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.655071 9 O s 275 -6.623338 10 O s
242 -5.802535 9 O s 271 5.780461 10 O s
238 -5.250669 9 O s 267 5.212070 10 O s
218 -3.688233 8 N px 220 2.699436 8 N pz
250 2.357712 9 O dxx 253 2.350365 9 O dyy
Vector 355 Occ=0.000000D+00 E= 3.454975D+01
MO Center= -4.4D-01, 1.1D+00, 7.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.560789 4 C s 39 4.109058 2 C s
64 3.455709 3 C s 155 3.435878 6 C s
93 3.307303 4 C s 180 2.906618 7 C s
101 -2.816177 4 C s 43 2.673614 2 C s
217 -2.602933 8 N s 89 -2.521136 4 C s
Vector 356 Occ=0.000000D+00 E= 3.548506D+01
MO Center= -8.7D-01, 1.2D+00, 1.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.812591 3 C s 184 -5.592039 7 C s
97 -4.843030 4 C s 64 4.029409 3 C s
155 3.559081 6 C s 60 -3.352029 3 C s
43 -2.942052 2 C s 85 -2.807869 3 C dyy
180 -2.819562 7 C s 176 2.503814 7 C s
Vector 357 Occ=0.000000D+00 E= 3.564032D+01
MO Center= -7.2D-01, 1.2D+00, 1.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.996589 2 C s 97 -4.261688 4 C s
126 4.095360 5 C s 35 3.615169 2 C s
93 -3.291545 4 C s 31 -3.153912 2 C s
68 -2.995732 3 C s 53 -2.637071 2 C dxx
89 2.539928 4 C s 184 -2.310241 7 C s
Vector 358 Occ=0.000000D+00 E= 3.571450D+01
MO Center= 1.2D-01, 4.2D-01, -9.3D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.573550 5 C s 155 -5.381264 6 C s
180 -4.132735 7 C s 122 3.562517 5 C s
118 -3.085161 5 C s 93 2.786479 4 C s
176 2.606458 7 C s 143 -2.498579 5 C dyy
140 -2.438470 5 C dxx 145 -2.107701 5 C dzz
Vector 359 Occ=0.000000D+00 E= 3.588369D+01
MO Center= -2.5D-01, 2.1D-01, 3.5D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.292715 6 C s 39 -4.526665 2 C s
151 4.545017 6 C s 35 -3.333292 2 C s
147 -3.346902 6 C s 122 2.982862 5 C s
217 -2.892752 8 N s 172 -2.640682 6 C dyy
31 2.446748 2 C s 169 -2.184240 6 C dxx
Vector 360 Occ=0.000000D+00 E= 3.629697D+01
MO Center= -3.2D-01, 5.4D-01, 5.2D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.712643 6 C s 126 4.460938 5 C s
184 4.472925 7 C s 39 -3.726595 2 C s
97 -3.377901 4 C s 180 3.305315 7 C s
151 -3.171880 6 C s 122 2.917730 5 C s
68 2.850279 3 C s 93 -2.786711 4 C s
Vector 361 Occ=0.000000D+00 E= 5.061022D+01
MO Center= 9.2D-01, -1.8D+00, -1.5D-01, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.904252 8 N s 209 5.544085 8 N s
205 -4.501855 8 N s 230 -2.745992 8 N dyy
227 -2.715711 8 N dxx 232 -2.680003 8 N dzz
204 2.647920 8 N s 226 -2.655958 8 N dzz
221 -2.627636 8 N dxx 224 -2.631790 8 N dyy
Vector 362 Occ=0.000000D+00 E= 6.698010D+01
MO Center= 1.8D-01, -1.6D+00, -2.5D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.545471 8 N s 271 4.485508 10 O s
242 4.243001 9 O s 275 -3.687613 10 O s
246 -3.603107 9 O s 267 3.358167 10 O s
10 -3.206634 1 O s 238 3.114052 9 O s
72 2.924831 3 C s 263 -2.799073 10 O s
Vector 363 Occ=0.000000D+00 E= 6.713273D+01
MO Center= -1.8D+00, 4.0D-02, 2.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.859798 1 O s 217 4.861029 8 N s
6 4.456858 1 O s 2 -3.692884 1 O s
72 3.032863 3 C s 14 -2.819425 1 O s
242 2.818726 9 O s 246 -2.785842 9 O s
39 2.574052 2 C s 43 2.557575 2 C s
Vector 364 Occ=0.000000D+00 E= 6.736183D+01
MO Center= 2.0D+00, 7.5D-01, -2.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.455594 11 O s 296 5.027485 11 O s
126 4.540629 5 C s 292 -4.252335 11 O s
155 -3.995498 6 C s 97 -3.780071 4 C s
127 -3.187545 5 C px 68 3.118030 3 C s
184 2.927074 7 C s 304 -2.860801 11 O s
Vector 365 Occ=0.000000D+00 E= 6.773688D+01
MO Center= 1.1D+00, -2.3D+00, -1.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -7.574552 10 O s 246 7.453621 9 O s
271 6.071702 10 O s 242 -5.997020 9 O s
218 -4.212586 8 N px 267 3.656463 10 O s
238 -3.609958 9 O s 263 -3.140176 10 O s
220 3.086997 8 N pz 234 3.100945 9 O s
center of mass
--------------
x = 0.04158831 y = -0.10310517 z = -0.00551381
moments of inertia (a.u.)
------------------
1379.918053989491 452.671354130436 262.214791426480
452.671354130436 1615.434369494070 -54.395209584793
262.214791426480 -54.395209584793 2854.203071529927
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 -0.712083 -0.420111 -0.420111 0.128139
1 0 1 0 2.653036 1.665439 1.665439 -0.677842
1 0 0 1 0.160408 -0.014520 -0.014520 0.189448
2 2 0 0 -44.123899 -431.028431 -431.028431 817.932964
2 1 1 0 2.275912 115.724242 115.724242 -229.172573
2 1 0 1 0.856389 68.933130 68.933130 -137.009872
2 0 2 0 -43.954927 -371.550111 -371.550111 699.145294
2 0 1 1 0.451040 -13.850958 -13.850958 28.152956
2 0 0 2 -48.464632 -42.272361 -42.272361 36.080090
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 369
number of shells: 151
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 18.0 434
C 0.70 49 15.0 434
N 0.65 49 16.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 764
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.991592 1.367529 0.837943 -0.000121 -0.000036 0.000017
2 C -3.423148 1.482107 0.492035 0.000109 0.000048 -0.000020
3 C -2.083133 3.760356 0.317910 -0.000033 -0.000048 -0.000020
4 C 0.522671 3.739120 -0.036916 0.000040 -0.000084 -0.000056
5 C 1.880903 1.473857 -0.257114 -0.000102 0.000112 0.000004
6 C 0.496078 -0.798119 -0.077031 -0.000217 0.000049 0.000006
7 C -2.111831 -0.791659 0.317105 0.000280 -0.000113 -0.000031
8 N 1.729993 -3.288533 -0.279371 0.000015 -0.000041 0.000035
9 O 3.711727 -3.425856 -1.501445 -0.000006 0.000003 -0.000002
10 O 0.665261 -5.092445 0.767399 0.000005 0.000027 0.000002
11 O 4.436819 1.448972 -0.558366 0.000090 -0.000011 0.000053
12 H -6.658673 3.073739 0.927928 0.000022 0.000013 -0.000001
13 H -3.074366 5.564379 0.466308 0.000014 0.000001 0.000042
14 H 1.547561 5.527518 -0.145282 -0.000004 -0.000016 0.000036
15 H -3.096425 -2.588350 0.484828 -0.000051 0.000069 -0.000011
16 H 5.033134 3.185024 -0.488928 -0.000041 0.000026 -0.000055
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 71.48 |
----------------------------------------
| WALL | 0.04 | 72.08 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 11 -586.75600094 -1.3D-06 0.00019 0.00003 0.00418 0.01568 4323.7
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.37277 0.00010
2 Stretch 1 12 0.97061 0.00001
3 Stretch 2 3 1.40171 -0.00007
4 Stretch 2 7 1.39206 0.00001
5 Stretch 3 4 1.39170 -0.00004
6 Stretch 3 13 1.09209 -0.00000
7 Stretch 4 5 1.40254 -0.00012
8 Stretch 4 14 1.09227 -0.00002
9 Stretch 5 6 1.41123 0.00003
10 Stretch 5 11 1.36196 0.00005
11 Stretch 6 7 1.39572 -0.00019
12 Stretch 6 8 1.47465 0.00001
13 Stretch 7 15 1.08780 -0.00004
14 Stretch 8 9 1.23420 -0.00001
15 Stretch 8 10 1.23917 -0.00002
16 Stretch 11 16 0.97206 0.00001
17 Bend 1 2 3 123.20423 -0.00001
18 Bend 1 2 7 117.66044 0.00001
19 Bend 2 1 12 108.99846 -0.00003
20 Bend 2 3 4 120.20986 -0.00001
21 Bend 2 3 13 120.27423 0.00001
22 Bend 2 7 6 120.32722 0.00000
23 Bend 2 7 15 120.74908 -0.00004
24 Bend 3 2 7 119.13503 -0.00000
25 Bend 3 4 5 121.72670 -0.00000
26 Bend 3 4 14 119.47620 0.00000
27 Bend 4 3 13 119.51554 -0.00000
28 Bend 4 5 6 117.15607 0.00000
29 Bend 4 5 11 121.79637 -0.00002
30 Bend 5 4 14 118.79703 -0.00000
31 Bend 5 6 7 121.42938 0.00001
32 Bend 5 6 8 121.77104 0.00001
33 Bend 5 11 16 107.98796 -0.00003
34 Bend 6 5 11 121.02071 0.00002
35 Bend 6 7 15 118.92369 0.00004
36 Bend 6 8 9 117.83319 0.00001
37 Bend 6 8 10 117.04293 -0.00001
38 Bend 7 6 8 116.79854 -0.00002
39 Bend 9 8 10 125.11467 0.00001
40 Torsion 1 2 3 4 -179.91272 0.00000
41 Torsion 1 2 3 13 0.30642 0.00001
42 Torsion 1 2 7 6 178.92740 0.00001
43 Torsion 1 2 7 15 -1.08853 0.00000
44 Torsion 2 3 4 5 0.68087 -0.00001
45 Torsion 2 3 4 14 -179.22140 0.00001
46 Torsion 2 7 6 5 1.30728 -0.00001
47 Torsion 2 7 6 8 -179.05874 -0.00001
48 Torsion 3 2 1 12 0.15776 0.00000
49 Torsion 3 2 7 6 -1.26733 0.00000
50 Torsion 3 2 7 15 178.71673 -0.00000
51 Torsion 3 4 5 6 -0.65118 0.00000
52 Torsion 3 4 5 11 -178.78428 0.00001
53 Torsion 4 3 2 7 0.29341 0.00001
54 Torsion 4 5 6 7 -0.33888 0.00001
55 Torsion 4 5 6 8 -179.95459 0.00001
56 Torsion 4 5 11 16 3.03680 -0.00003
57 Torsion 5 4 3 13 -179.53661 -0.00002
58 Torsion 5 6 7 15 -178.67708 -0.00001
59 Torsion 5 6 8 9 -26.59120 -0.00001
60 Torsion 5 6 8 10 154.45537 -0.00001
61 Torsion 6 5 4 14 179.25174 -0.00002
62 Torsion 6 5 11 16 -175.02485 -0.00002
63 Torsion 7 2 1 12 179.95448 -0.00000
64 Torsion 7 2 3 13 -179.48745 0.00002
65 Torsion 7 6 5 11 177.80959 0.00000
66 Torsion 7 6 8 9 153.77616 -0.00000
67 Torsion 7 6 8 10 -25.17726 -0.00000
68 Torsion 8 6 5 11 -1.80612 0.00001
69 Torsion 8 6 7 15 0.95691 -0.00001
70 Torsion 11 5 4 14 1.11864 -0.00001
71 Torsion 13 3 4 14 0.56112 0.00000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 369
number of shells: 151
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 18.0 434
C 0.70 49 15.0 434
N 0.65 49 16.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 764
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.73208E-07
Largest S eigenvalue : 8.23076E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
6.73D-07 1.74D-06 6.03D-06 8.23D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Time after variat. SCF: 4327.4
Time prior to 1st pass: 4327.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250574
Stack Space remaining (MW): 62.26 62256852
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -586.7559976623 -1.18D+03 3.21D-05 2.54D-05 4355.3
d= 0,ls=0.0,diis 2 -586.7560012757 -3.61D-06 5.62D-06 5.82D-07 4383.1
d= 0,ls=0.0,diis 3 -586.7560011951 8.06D-08 3.50D-06 1.28D-06 4411.2
Total DFT energy = -586.756001195098
One electron energy = -1984.782921279506
Coulomb energy = 876.185138484095
Exchange-Corr. energy = -74.951418165579
Nuclear repulsion energy = 596.793199765891
Numeric. integr. density = 79.999992839226
Total iterative time = 83.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.881139D+01
MO Center= 2.3D+00, 7.7D-01, -3.0D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.553295 11 O s 292 0.461799 11 O s
300 0.047607 11 O s 126 0.029646 5 C s
155 -0.026643 6 C s
Vector 2 Occ=2.000000D+00 E=-1.880718D+01
MO Center= -3.2D+00, 7.2D-01, 4.4D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.553288 1 O s 2 0.461856 1 O s
10 0.043437 1 O s
Vector 3 Occ=2.000000D+00 E=-1.878116D+01
MO Center= 2.0D+00, -1.8D+00, -7.9D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.553240 9 O s 234 0.461875 9 O s
246 -0.056299 9 O s 242 0.048618 9 O s
217 0.038766 8 N s
Vector 4 Occ=2.000000D+00 E=-1.878056D+01
MO Center= 3.5D-01, -2.7D+00, 4.0D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.553244 10 O s 263 0.461873 10 O s
275 -0.055567 10 O s 271 0.048396 10 O s
217 0.038290 8 N s 72 0.032263 3 C s
Vector 5 Occ=2.000000D+00 E=-1.420903D+01
MO Center= 9.2D-01, -1.7D+00, -1.5D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.559856 8 N s 205 0.455966 8 N s
213 0.054393 8 N s 209 0.027171 8 N s
Vector 6 Occ=2.000000D+00 E=-9.985024D+00
MO Center= 1.0D+00, 7.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565885 5 C s 118 0.450591 5 C s
126 0.056695 5 C s 122 0.041001 5 C s
Vector 7 Occ=2.000000D+00 E=-9.974109D+00
MO Center= -1.8D+00, 7.8D-01, 2.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565873 2 C s 31 0.450625 2 C s
39 0.070968 2 C s 35 0.037218 2 C s
53 -0.025406 2 C dxx
Vector 8 Occ=2.000000D+00 E=-9.959853D+00
MO Center= 2.6D-01, -4.2D-01, -4.0D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565846 6 C s 147 0.450451 6 C s
155 0.061864 6 C s 151 0.037799 6 C s
217 -0.030453 8 N s 172 -0.025766 6 C dyy
Vector 9 Occ=2.000000D+00 E=-9.926542D+00
MO Center= -1.1D+00, 2.0D+00, 1.6D-01, r^2= 6.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.560702 3 C s 60 0.446653 3 C s
88 0.075484 4 C s 89 0.060231 4 C s
68 0.043590 3 C s 64 0.043286 3 C s
155 0.028879 6 C s
Vector 10 Occ=2.000000D+00 E=-9.925044D+00
MO Center= 2.5D-01, 2.0D+00, -1.7D-02, r^2= 6.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.560712 4 C s 89 0.446647 4 C s
59 -0.075578 3 C s 60 -0.060101 3 C s
97 0.047526 4 C s 93 0.040709 4 C s
184 0.030572 7 C s
Vector 11 Occ=2.000000D+00 E=-9.917940D+00
MO Center= -1.1D+00, -4.2D-01, 1.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565769 7 C s 176 0.450544 7 C s
180 0.046379 7 C s 101 -0.038249 4 C s
43 0.035500 2 C s 97 0.035493 4 C s
184 0.030965 7 C s
Vector 12 Occ=2.000000D+00 E=-1.127456D+00
MO Center= 1.0D+00, -2.0D+00, -1.8D-01, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.397828 8 N s 238 0.265702 9 O s
267 0.259485 10 O s 242 0.147522 9 O s
271 0.144833 10 O s 213 0.142425 8 N s
205 -0.139157 8 N s 204 -0.093441 8 N s
234 -0.090582 9 O s 217 0.088345 8 N s
Vector 13 Occ=2.000000D+00 E=-1.004948D+00
MO Center= 2.1D+00, 8.8D-01, -2.5D-01, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.498879 11 O s 300 0.335743 11 O s
292 -0.168457 11 O s 126 0.159409 5 C s
122 0.145146 5 C s 155 -0.116947 6 C s
291 -0.110462 11 O s 127 -0.092514 5 C px
97 -0.087369 4 C s 360 0.085836 16 H s
Vector 14 Occ=2.000000D+00 E=-9.973293D-01
MO Center= -2.9D+00, 8.7D-01, 4.1D-01, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.504686 1 O s 10 0.331552 1 O s
2 -0.169974 1 O s 35 0.144973 2 C s
39 0.117609 2 C s 1 -0.111495 1 O s
320 0.087419 12 H s 184 -0.080097 7 C s
36 -0.072657 2 C px 68 -0.068249 3 C s
Vector 15 Occ=2.000000D+00 E=-9.643403D-01
MO Center= 1.1D+00, -2.0D+00, -1.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.355310 9 O s 267 -0.355956 10 O s
271 -0.236849 10 O s 242 0.234287 9 O s
210 0.156529 8 N px 234 -0.119553 9 O s
263 0.119930 10 O s 212 -0.115386 8 N pz
206 0.109496 8 N px 211 0.083107 8 N py
Vector 16 Occ=2.000000D+00 E=-8.151699D-01
MO Center= -2.2D-01, 4.5D-01, 3.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.263715 6 C s 180 0.206731 7 C s
93 0.179538 4 C s 122 0.177981 5 C s
64 0.176828 3 C s 35 0.158700 2 C s
296 -0.105207 11 O s 147 -0.095101 6 C s
6 -0.090596 1 O s 184 0.080622 7 C s
Vector 17 Occ=2.000000D+00 E=-7.430127D-01
MO Center= -4.0D-02, 3.2D-01, 8.6D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.259737 6 C s 64 0.246197 3 C s
93 0.222609 4 C s 211 -0.132495 8 N py
209 -0.128686 8 N s 267 0.122988 10 O s
35 0.119934 2 C s 238 0.115658 9 O s
217 0.113655 8 N s 271 0.097804 10 O s
Vector 18 Occ=2.000000D+00 E=-7.015932D-01
MO Center= -5.8D-01, 6.6D-01, 9.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.266037 2 C s 180 0.254968 7 C s
122 -0.241011 5 C s 93 -0.205306 4 C s
296 0.113995 11 O s 6 -0.110446 1 O s
184 0.101156 7 C s 176 -0.094351 7 C s
31 -0.091449 2 C s 43 -0.084510 2 C s
Vector 19 Occ=2.000000D+00 E=-6.472254D-01
MO Center= 1.2D-02, 2.1D-01, 2.6D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.262744 3 C s 122 -0.217046 5 C s
209 0.216012 8 N s 180 -0.154885 7 C s
267 -0.145567 10 O s 238 -0.141606 9 O s
153 -0.133180 6 C py 213 0.128963 8 N s
271 -0.128618 10 O s 211 0.127530 8 N py
Vector 20 Occ=2.000000D+00 E=-5.985485D-01
MO Center= 2.9D-01, 8.4D-01, -1.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.221355 4 C s 180 0.181682 7 C s
35 -0.173199 2 C s 122 -0.148560 5 C s
97 0.128773 4 C s 297 0.124003 11 O px
298 0.123002 11 O py 124 0.119512 5 C py
152 -0.106445 6 C px 361 0.100467 16 H s
Vector 21 Occ=2.000000D+00 E=-5.740528D-01
MO Center= -1.2D+00, 4.7D-01, 1.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.176952 8 N s 7 0.175363 1 O px
8 -0.137193 1 O py 151 -0.137123 6 C s
35 0.132898 2 C s 11 0.123012 1 O px
321 -0.122661 12 H s 3 0.120176 1 O px
93 0.118960 4 C s 238 -0.119087 9 O s
Vector 22 Occ=2.000000D+00 E=-5.274556D-01
MO Center= 5.6D-01, 5.4D-01, -7.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.226581 3 C s 130 -0.169082 5 C s
102 0.159199 4 C px 297 -0.159088 11 O px
123 0.150554 5 C px 184 0.137215 7 C s
298 -0.137063 11 O py 132 -0.124108 5 C py
180 0.120821 7 C s 209 -0.116923 8 N s
Vector 23 Occ=2.000000D+00 E=-5.080344D-01
MO Center= 1.3D-01, -5.7D-01, 8.9D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -0.201053 10 O s 267 -0.193467 10 O s
209 0.191475 8 N s 242 -0.165380 9 O s
238 -0.163708 9 O s 151 -0.155465 6 C s
297 -0.143263 11 O px 7 -0.140597 1 O px
101 -0.132747 4 C s 180 0.121986 7 C s
Vector 24 Occ=2.000000D+00 E=-4.870670D-01
MO Center= 3.4D-01, -3.4D-01, -8.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.193166 4 C s 212 0.166925 8 N pz
210 0.163841 8 N px 72 0.160443 3 C s
43 -0.142049 2 C s 241 0.129051 9 O pz
124 -0.120886 5 C py 65 0.116477 3 C px
94 -0.114097 4 C px 37 -0.111047 2 C py
Vector 25 Occ=2.000000D+00 E=-4.748965D-01
MO Center= 4.8D-01, -7.5D-01, -8.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.219987 8 N pz 72 0.179698 3 C s
208 0.143571 8 N pz 211 0.143162 8 N py
239 0.141391 9 O px 270 0.136449 10 O pz
216 0.134289 8 N pz 130 -0.126545 5 C s
242 0.117883 9 O s 238 0.116055 9 O s
Vector 26 Occ=2.000000D+00 E=-4.639054D-01
MO Center= -3.1D-01, -5.5D-01, 1.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 0.193827 10 O s 267 0.173977 10 O s
211 0.142501 8 N py 212 -0.137811 8 N pz
269 -0.123745 10 O py 36 0.116574 2 C px
7 -0.113241 1 O px 331 -0.113492 13 H s
268 -0.108807 10 O px 43 0.103444 2 C s
Vector 27 Occ=2.000000D+00 E=-4.523441D-01
MO Center= 6.0D-01, -9.2D-01, -1.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -0.215922 9 O s 210 0.204400 8 N px
238 -0.178586 9 O s 271 0.171999 10 O s
239 -0.150386 9 O px 269 -0.146375 10 O py
267 0.140458 10 O s 206 0.133340 8 N px
241 0.128975 9 O pz 65 -0.109815 3 C px
Vector 28 Occ=2.000000D+00 E=-4.186225D-01
MO Center= -2.1D-01, 1.1D+00, 5.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.209027 4 C py 341 0.191841 14 H s
91 0.146259 4 C py 340 0.144692 14 H s
182 0.142869 7 C py 351 -0.134573 15 H s
64 -0.115182 3 C s 122 -0.114395 5 C s
35 0.110952 2 C s 151 0.110882 6 C s
Vector 29 Occ=2.000000D+00 E=-4.036527D-01
MO Center= -5.1D-01, 5.2D-01, 5.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.180257 7 C px 152 0.165614 6 C px
177 -0.129114 7 C px 37 -0.123416 2 C py
331 0.120241 13 H s 7 -0.116091 1 O px
148 0.115892 6 C px 66 0.113942 3 C py
65 -0.097128 3 C px 122 0.094450 5 C s
Vector 30 Occ=2.000000D+00 E=-3.994268D-01
MO Center= -1.7D-01, 6.9D-01, 3.2D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.172780 5 C pz 299 0.172586 11 O pz
38 0.154797 2 C pz 9 0.147268 1 O pz
303 0.144765 11 O pz 13 0.124607 1 O pz
295 0.117260 11 O pz 96 0.114394 4 C pz
67 0.110037 3 C pz 121 0.109823 5 C pz
Vector 31 Occ=2.000000D+00 E=-3.871971D-01
MO Center= -7.8D-01, 3.8D-01, 1.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.189551 1 O py 10 -0.170332 1 O s
351 0.154723 15 H s 297 0.144315 11 O px
12 0.140314 1 O py 6 -0.134482 1 O s
298 -0.135002 11 O py 4 0.132295 1 O py
182 -0.129214 7 C py 186 -0.129334 7 C py
Vector 32 Occ=2.000000D+00 E=-3.713675D-01
MO Center= -5.7D-01, 7.7D-01, 8.9D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.238812 1 O pz 299 -0.229181 11 O pz
13 0.205307 1 O pz 303 -0.195281 11 O pz
38 0.171844 2 C pz 5 0.162672 1 O pz
295 -0.156031 11 O pz 125 -0.150431 5 C pz
34 0.110817 2 C pz 121 -0.097484 5 C pz
Vector 33 Occ=2.000000D+00 E=-3.464302D-01
MO Center= 5.5D-01, 9.3D-01, -5.8D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 0.231402 11 O py 101 -0.191879 4 C s
300 -0.177339 11 O s 302 0.175991 11 O py
72 -0.160723 3 C s 294 0.160974 11 O py
297 -0.159007 11 O px 94 -0.153004 4 C px
65 0.145536 3 C px 8 0.144752 1 O py
Vector 34 Occ=2.000000D+00 E=-3.379687D-01
MO Center= -1.4D+00, 8.4D-01, 2.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.185285 1 O py 72 -0.175402 3 C s
37 -0.169541 2 C py 10 -0.159214 1 O s
41 -0.155102 2 C py 66 0.155540 3 C py
12 0.143779 1 O py 182 0.136697 7 C py
4 0.129707 1 O py 130 0.128354 5 C s
Vector 35 Occ=2.000000D+00 E=-2.985296D-01
MO Center= -3.7D-01, 6.7D-01, 5.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.243513 1 O pz 299 0.240814 11 O pz
13 0.215983 1 O pz 303 0.212382 11 O pz
5 0.166110 1 O pz 295 0.164134 11 O pz
154 -0.135512 6 C pz 96 -0.120320 4 C pz
183 -0.118967 7 C pz 67 -0.117266 3 C pz
Vector 36 Occ=2.000000D+00 E=-2.752655D-01
MO Center= 1.1D+00, -2.1D+00, -2.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.305187 3 C s 241 0.264159 9 O pz
270 -0.262018 10 O pz 130 -0.245637 5 C s
217 0.237028 8 N s 245 0.230438 9 O pz
274 -0.229937 10 O pz 237 0.180464 9 O pz
266 -0.179394 10 O pz 239 0.174632 9 O px
Vector 37 Occ=2.000000D+00 E=-2.695654D-01
MO Center= -1.9D-01, 1.2D-01, 1.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.189625 3 C pz 154 -0.188701 6 C pz
96 0.185345 4 C pz 268 0.183019 10 O px
272 0.163224 10 O px 183 -0.157059 7 C pz
71 0.147355 3 C pz 158 -0.147342 6 C pz
100 0.144922 4 C pz 264 0.127082 10 O px
Vector 38 Occ=2.000000D+00 E=-2.589685D-01
MO Center= 9.7D-01, -1.8D+00, -1.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.263620 9 O py 269 0.239464 10 O py
244 0.237184 9 O py 273 0.207114 10 O py
217 -0.196245 8 N s 236 0.184398 9 O py
265 0.169441 10 O py 268 -0.126151 10 O px
272 -0.123574 10 O px 153 0.120294 6 C py
Vector 39 Occ=2.000000D+00 E=-2.378509D-01
MO Center= 1.0D+00, -1.8D+00, -2.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.309884 9 O py 244 0.284390 9 O py
268 0.218917 10 O px 236 0.213302 9 O py
272 0.190634 10 O px 264 0.152398 10 O px
270 -0.148784 10 O pz 273 -0.130490 10 O py
274 -0.126684 10 O pz 269 -0.121057 10 O py
Vector 40 Occ=2.000000D+00 E=-2.106268D-01
MO Center= -4.6D-01, 7.0D-01, 6.8D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.206012 1 O pz 299 -0.195693 11 O pz
13 0.193858 1 O pz 38 -0.184174 2 C pz
303 -0.184501 11 O pz 125 0.179954 5 C pz
42 -0.166197 2 C pz 129 0.162830 5 C pz
5 0.140872 1 O pz 183 -0.138963 7 C pz
Vector 41 Occ=0.000000D+00 E=-1.212176D-01
MO Center= 6.0D-01, -1.1D+00, -1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.312855 3 C s 216 -0.255141 8 N pz
212 -0.240413 8 N pz 130 -0.208435 5 C s
245 0.205360 9 O pz 274 0.197022 10 O pz
241 0.194980 9 O pz 270 0.184464 10 O pz
71 -0.166927 3 C pz 214 -0.162114 8 N px
Vector 42 Occ=0.000000D+00 E=-6.299151D-02
MO Center= -5.4D-02, 5.5D-01, 1.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.445459 4 C pz 100 0.330667 4 C pz
162 -0.325808 6 C pz 191 0.315242 7 C pz
75 -0.295668 3 C pz 187 0.279256 7 C pz
96 0.238590 4 C pz 220 0.227984 8 N pz
246 0.207086 9 O s 71 -0.203356 3 C pz
Vector 43 Occ=0.000000D+00 E=-4.099543D-02
MO Center= -3.2D-01, 1.8D+00, 2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.792870 2 C s 343 -0.791169 14 H s
333 -0.775991 13 H s 217 0.626784 8 N s
74 0.537185 3 C py 161 0.499760 6 C py
101 -0.458853 4 C s 103 0.452571 4 C py
45 0.445527 2 C py 188 0.413638 7 C s
Vector 44 Occ=0.000000D+00 E=-3.928849D-02
MO Center= -1.2D+00, 1.6D+00, -1.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.060442 2 C s 333 -0.933792 13 H s
343 -0.733216 14 H s 74 0.697883 3 C py
72 0.667745 3 C s 102 0.627612 4 C px
101 -0.494489 4 C s 161 0.480163 6 C py
323 -0.456800 12 H s 45 0.393082 2 C py
Vector 45 Occ=0.000000D+00 E=-3.467266D-02
MO Center= 1.1D-01, 2.3D+00, 8.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -1.692504 4 C s 43 1.661839 2 C s
72 1.354509 3 C s 103 -1.187631 4 C py
343 1.121456 14 H s 130 -1.094544 5 C s
74 0.985256 3 C py 73 0.956450 3 C px
102 0.835972 4 C px 333 -0.697969 13 H s
Vector 46 Occ=0.000000D+00 E=-9.160502D-03
MO Center= -3.3D-01, 2.7D+00, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.501596 4 C s 72 2.429748 3 C s
333 -1.771343 13 H s 343 -1.663306 14 H s
217 -1.094693 8 N s 43 -1.002756 2 C s
73 -0.939729 3 C px 323 0.849297 12 H s
102 0.800334 4 C px 363 0.794362 16 H s
Vector 47 Occ=0.000000D+00 E= 8.546953D-03
MO Center= -1.1D+00, -1.0D+00, 1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 3.565339 15 H s 43 -3.223197 2 C s
102 -3.176977 4 C px 190 3.044656 7 C py
101 2.898788 4 C s 161 -2.805605 6 C py
217 -2.562633 8 N s 132 2.129125 5 C py
45 -1.801148 2 C py 189 1.806931 7 C px
Vector 48 Occ=0.000000D+00 E= 2.167062D-02
MO Center= -9.3D-01, 5.9D-01, 1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.909300 3 C s 130 -4.178272 5 C s
333 -3.619970 13 H s 217 3.485182 8 N s
102 3.084506 4 C px 74 2.766024 3 C py
353 2.596227 15 H s 132 -2.198138 5 C py
159 -2.176401 6 C s 188 -1.856720 7 C s
Vector 49 Occ=0.000000D+00 E= 3.379158D-02
MO Center= -2.9D-01, 2.1D+00, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.917684 14 H s 103 -4.615765 4 C py
333 -3.874713 13 H s 72 3.335285 3 C s
101 -3.333680 4 C s 74 3.056317 3 C py
43 2.817737 2 C s 130 -1.973870 5 C s
363 -1.705109 16 H s 73 1.670037 3 C px
Vector 50 Occ=0.000000D+00 E= 3.818518D-02
MO Center= -5.2D-01, 1.6D+00, 3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 1.195496 9 O s 72 1.031041 3 C s
162 -0.968154 6 C pz 218 -0.858372 8 N px
220 0.832595 8 N pz 343 0.792349 14 H s
275 -0.766969 10 O s 133 0.754642 5 C pz
43 0.736135 2 C s 75 0.674418 3 C pz
Vector 51 Occ=0.000000D+00 E= 5.575695D-02
MO Center= -2.2D-01, 8.7D-01, 3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.828804 3 C s 130 -3.457161 5 C s
159 -2.541145 6 C s 160 -2.063257 6 C px
217 2.068489 8 N s 101 1.995473 4 C s
132 -1.984166 5 C py 44 -1.815609 2 C px
188 -1.760841 7 C s 189 1.638325 7 C px
Vector 52 Occ=0.000000D+00 E= 5.798131D-02
MO Center= -3.0D-01, -2.3D-01, -2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.653250 3 C s 130 -6.148107 5 C s
159 -3.908936 6 C s 102 3.768640 4 C px
132 -3.640042 5 C py 44 -3.377810 2 C px
161 3.265278 6 C py 73 3.242668 3 C px
160 -2.984479 6 C px 333 2.855297 13 H s
Vector 53 Occ=0.000000D+00 E= 6.162346D-02
MO Center= -8.2D-01, 2.1D+00, 2.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.339378 2 C s 323 -2.066978 12 H s
130 2.034122 5 C s 102 2.018344 4 C px
343 -2.014506 14 H s 188 1.903792 7 C s
45 1.869770 2 C py 73 -1.845946 3 C px
159 1.848891 6 C s 333 -1.683348 13 H s
Vector 54 Occ=0.000000D+00 E= 6.900673D-02
MO Center= 6.5D-01, 1.1D+00, -6.3D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.923643 4 C s 43 -4.788710 2 C s
44 -3.971233 2 C px 74 -3.548053 3 C py
102 -3.420940 4 C px 363 3.256662 16 H s
73 -2.900678 3 C px 353 -2.914866 15 H s
190 -2.678460 7 C py 323 -2.519304 12 H s
Vector 55 Occ=0.000000D+00 E= 7.165697D-02
MO Center= -3.4D-01, 4.6D-01, 1.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.592958 3 C s 102 1.604028 4 C px
132 -1.493391 5 C py 130 -1.430832 5 C s
75 -1.199233 3 C pz 343 -0.828308 14 H s
101 0.804554 4 C s 133 0.795126 5 C pz
161 0.781669 6 C py 159 -0.706771 6 C s
Vector 56 Occ=0.000000D+00 E= 8.087095D-02
MO Center= -9.4D-01, 1.5D+00, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.183458 3 C s 102 9.261373 4 C px
130 -8.588509 5 C s 132 -6.363078 5 C py
73 6.242899 3 C px 43 5.732201 2 C s
343 -5.361135 14 H s 159 -3.612080 6 C s
323 2.224713 12 H s 161 2.074847 6 C py
Vector 57 Occ=0.000000D+00 E= 9.246415D-02
MO Center= -9.0D-01, 2.4D+00, 6.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 -6.192508 13 H s 101 5.940077 4 C s
73 -4.779645 3 C px 161 4.379113 6 C py
43 -4.185241 2 C s 74 3.368029 3 C py
130 3.291781 5 C s 217 3.258977 8 N s
103 2.891046 4 C py 45 -2.446282 2 C py
Vector 58 Occ=0.000000D+00 E= 9.446704D-02
MO Center= -2.5D-01, 7.4D-01, 3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.987353 2 C s 102 9.836320 4 C px
101 -9.326997 4 C s 72 8.780484 3 C s
73 8.470526 3 C px 130 -7.695794 5 C s
132 -5.145371 5 C py 343 -4.498910 14 H s
74 3.541471 3 C py 45 3.145029 2 C py
Vector 59 Occ=0.000000D+00 E= 9.821825D-02
MO Center= -6.7D-01, 7.2D-01, -1.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.743422 2 C pz 217 2.452172 8 N s
133 -2.074816 5 C pz 43 -2.059377 2 C s
191 -1.845606 7 C pz 162 1.812559 6 C pz
72 -1.801613 3 C s 101 1.713258 4 C s
102 -1.664932 4 C px 74 -1.513026 3 C py
Vector 60 Occ=0.000000D+00 E= 1.030525D-01
MO Center= 3.4D-01, 8.4D-01, -1.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.145355 4 C s 217 8.147587 8 N s
131 6.359777 5 C px 72 6.260249 3 C s
43 -5.288311 2 C s 74 -5.284358 3 C py
44 -5.236544 2 C px 159 -5.078189 6 C s
333 4.594300 13 H s 130 -4.483643 5 C s
Vector 61 Occ=0.000000D+00 E= 1.069263D-01
MO Center= -4.3D-01, -3.3D-02, 3.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.416593 3 C s 101 9.016348 4 C s
130 -7.604863 5 C s 132 -6.429825 5 C py
43 -5.190210 2 C s 45 -5.067317 2 C py
159 -4.898352 6 C s 103 -4.330398 4 C py
74 -4.172199 3 C py 333 3.899957 13 H s
Vector 62 Occ=0.000000D+00 E= 1.136748D-01
MO Center= -2.7D-02, 5.0D-01, -1.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.663149 3 C s 101 5.007599 4 C s
43 -4.140422 2 C s 45 -3.842901 2 C py
130 -3.861882 5 C s 133 -3.425100 5 C pz
132 -2.419828 5 C py 103 -2.204345 4 C py
104 2.210866 4 C pz 73 -2.146248 3 C px
Vector 63 Occ=0.000000D+00 E= 1.152922D-01
MO Center= -4.1D-01, 4.6D-01, 9.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.141147 2 C s 162 3.140163 6 C pz
101 -2.817675 4 C s 75 2.771540 3 C pz
73 2.465850 3 C px 104 -2.186955 4 C pz
46 -2.143342 2 C pz 102 1.960292 4 C px
45 1.729495 2 C py 130 -1.510205 5 C s
Vector 64 Occ=0.000000D+00 E= 1.205998D-01
MO Center= -7.5D-01, 1.1D+00, 8.4D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.218065 3 C s 101 16.946537 4 C s
43 -15.051422 2 C s 45 -10.888582 2 C py
103 -10.874323 4 C py 130 -9.897392 5 C s
343 7.828509 14 H s 188 -7.553940 7 C s
73 -7.201653 3 C px 159 -7.001053 6 C s
Vector 65 Occ=0.000000D+00 E= 1.232860D-01
MO Center= -1.2D+00, -1.5D-01, 1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -23.943191 4 C s 43 23.278235 2 C s
73 12.474280 3 C px 45 11.086341 2 C py
190 -8.223511 7 C py 74 8.130073 3 C py
353 -8.023829 15 H s 217 7.135872 8 N s
188 6.254700 7 C s 102 6.144433 4 C px
Vector 66 Occ=0.000000D+00 E= 1.308375D-01
MO Center= 6.8D-02, 8.0D-01, -4.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.058686 4 C s 72 17.116010 3 C s
130 -12.018249 5 C s 43 -11.935849 2 C s
132 -11.355555 5 C py 159 -8.442472 6 C s
74 -7.598907 3 C py 188 -5.832350 7 C s
102 5.647537 4 C px 45 -4.283410 2 C py
Vector 67 Occ=0.000000D+00 E= 1.431750D-01
MO Center= 1.9D-01, 3.1D-01, 1.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.569624 3 C s 102 14.228756 4 C px
130 -11.085963 5 C s 132 -10.012707 5 C py
131 -8.602443 5 C px 343 -7.908044 14 H s
189 -5.438974 7 C px 353 -5.150470 15 H s
190 -4.859987 7 C py 73 4.193068 3 C px
Vector 68 Occ=0.000000D+00 E= 1.479140D-01
MO Center= 4.5D-02, 2.1D-01, 1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.813081 3 C s 132 -9.870637 5 C py
130 -8.883129 5 C s 162 -8.087260 6 C pz
101 7.056542 4 C s 275 -6.365354 10 O s
159 -5.682236 6 C s 246 5.594748 9 O s
191 5.145191 7 C pz 220 5.109928 8 N pz
Vector 69 Occ=0.000000D+00 E= 1.589371D-01
MO Center= -1.8D-01, 6.9D-02, 6.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.714252 3 C s 130 -16.405071 5 C s
132 -13.697410 5 C py 102 12.815376 4 C px
159 -8.873253 6 C s 73 5.566660 3 C px
75 -5.331080 3 C pz 188 -5.343209 7 C s
46 5.220748 2 C pz 133 -4.972624 5 C pz
Vector 70 Occ=0.000000D+00 E= 1.647041D-01
MO Center= -3.2D-01, 4.9D-01, -7.8D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 35.446404 3 C s 130 -24.725035 5 C s
102 18.899494 4 C px 132 -17.367187 5 C py
159 -12.935166 6 C s 217 10.762922 8 N s
103 -7.790966 4 C py 188 -7.280102 7 C s
101 6.923327 4 C s 161 6.705745 6 C py
Vector 71 Occ=0.000000D+00 E= 1.689852D-01
MO Center= -3.9D-01, 3.4D-01, -1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.856751 3 C s 130 -23.630747 5 C s
102 17.085823 4 C px 132 -16.036087 5 C py
159 -12.603562 6 C s 73 12.450620 3 C px
44 -9.788298 2 C px 160 -9.663111 6 C px
217 7.814966 8 N s 103 -7.749858 4 C py
Vector 72 Occ=0.000000D+00 E= 1.726734D-01
MO Center= -8.9D-02, -1.7D-01, -1.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.383613 3 C s 43 22.226870 2 C s
73 19.200479 3 C px 130 -18.502941 5 C s
101 -16.059339 4 C s 102 15.592970 4 C px
217 -14.715567 8 N s 103 -9.649340 4 C py
132 -8.661321 5 C py 45 7.706579 2 C py
Vector 73 Occ=0.000000D+00 E= 1.791399D-01
MO Center= -7.9D-01, 7.3D-01, 4.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.702134 3 C s 130 -22.693698 5 C s
101 18.359602 4 C s 132 -16.395712 5 C py
159 -14.025210 6 C s 102 10.844013 4 C px
188 -10.857882 7 C s 44 -10.317395 2 C px
43 -10.217055 2 C s 217 9.424235 8 N s
Vector 74 Occ=0.000000D+00 E= 1.850549D-01
MO Center= -1.5D-01, 4.9D-01, -7.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.957418 4 C s 43 -15.655312 2 C s
73 -14.441922 3 C px 217 -11.877917 8 N s
130 10.990374 5 C s 72 -9.054482 3 C s
161 -8.064506 6 C py 102 -8.022469 4 C px
160 6.830945 6 C px 132 6.547866 5 C py
Vector 75 Occ=0.000000D+00 E= 1.867560D-01
MO Center= -4.6D-02, 3.0D-01, 3.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 60.079341 4 C s 43 -49.419177 2 C s
45 -26.230528 2 C py 73 -23.886046 3 C px
72 20.687961 3 C s 74 -15.336040 3 C py
102 -14.167792 4 C px 159 -11.270790 6 C s
188 -11.209012 7 C s 131 10.533328 5 C px
Vector 76 Occ=0.000000D+00 E= 1.981301D-01
MO Center= 1.8D-01, 1.3D-01, -2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.006608 2 C s 217 -10.192613 8 N s
101 -9.326497 4 C s 102 9.234392 4 C px
73 8.137023 3 C px 72 6.683594 3 C s
161 -6.307948 6 C py 130 -5.463482 5 C s
275 4.371894 10 O s 74 4.339199 3 C py
Vector 77 Occ=0.000000D+00 E= 2.074756D-01
MO Center= -2.3D-01, 1.5D-02, 1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.690814 4 C s 43 -16.507222 2 C s
72 11.668105 3 C s 74 -9.313870 3 C py
45 -7.986434 2 C py 130 -7.801505 5 C s
159 -6.973163 6 C s 188 -6.283064 7 C s
132 -5.473316 5 C py 73 -5.025894 3 C px
Vector 78 Occ=0.000000D+00 E= 2.092299D-01
MO Center= 5.5D-01, -1.8D-01, 2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.260106 3 C s 130 -15.149931 5 C s
217 -13.584140 8 N s 102 11.010224 4 C px
132 -10.512371 5 C py 103 -8.972089 4 C py
161 -5.746203 6 C py 159 -5.459428 6 C s
160 4.483099 6 C px 246 4.464697 9 O s
Vector 79 Occ=0.000000D+00 E= 2.183702D-01
MO Center= 1.8D-01, 5.7D-01, 2.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 44.577770 3 C s 130 -32.606358 5 C s
102 26.243853 4 C px 43 17.217006 2 C s
132 -17.184783 5 C py 103 -15.122330 4 C py
73 14.874671 3 C px 159 -13.866590 6 C s
74 12.448404 3 C py 101 -9.076682 4 C s
Vector 80 Occ=0.000000D+00 E= 2.295387D-01
MO Center= -7.2D-01, 3.6D-02, 2.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.556367 4 C s 43 -15.289530 2 C s
72 12.879886 3 C s 132 -10.814450 5 C py
73 -8.731571 3 C px 189 7.828670 7 C px
45 -6.573325 2 C py 44 -5.734637 2 C px
74 -5.749076 3 C py 161 5.504121 6 C py
Vector 81 Occ=0.000000D+00 E= 2.394662D-01
MO Center= -9.0D-01, 6.4D-01, 3.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 20.298854 4 C px 72 19.200540 3 C s
43 18.609856 2 C s 130 -16.781829 5 C s
73 16.221502 3 C px 132 -12.676436 5 C py
101 -11.553194 4 C s 343 -6.723027 14 H s
217 -6.258001 8 N s 45 5.741648 2 C py
Vector 82 Occ=0.000000D+00 E= 2.478247D-01
MO Center= -6.5D-01, -2.1D-01, -4.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.898380 3 C s 43 15.744019 2 C s
130 -14.531264 5 C s 103 -12.035248 4 C py
73 11.945599 3 C px 102 11.813732 4 C px
101 -11.038833 4 C s 74 10.686508 3 C py
190 -10.259196 7 C py 160 -9.849170 6 C px
Vector 83 Occ=0.000000D+00 E= 2.480522D-01
MO Center= -5.0D-01, -6.5D-02, 2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.899726 3 C s 43 33.541099 2 C s
102 27.702511 4 C px 101 -26.000445 4 C s
130 -25.726213 5 C s 73 25.326002 3 C px
132 -17.894332 5 C py 103 -11.716382 4 C py
74 10.368068 3 C py 45 9.863319 2 C py
Vector 84 Occ=0.000000D+00 E= 2.546296D-01
MO Center= -2.4D-01, 8.4D-01, -2.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.391871 2 C s 102 25.957530 4 C px
73 25.195940 3 C px 72 24.656651 3 C s
101 -23.350536 4 C s 130 -23.197425 5 C s
132 -10.618328 5 C py 45 9.760263 2 C py
103 -7.162341 4 C py 74 6.507639 3 C py
Vector 85 Occ=0.000000D+00 E= 2.605404D-01
MO Center= 7.4D-03, 4.5D-01, -1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 55.052421 3 C s 130 -35.951061 5 C s
101 31.092590 4 C s 132 -29.640757 5 C py
159 -21.133572 6 C s 102 20.898537 4 C px
45 -14.894708 2 C py 188 -14.401353 7 C s
43 -14.052381 2 C s 160 -10.453398 6 C px
Vector 86 Occ=0.000000D+00 E= 2.703405D-01
MO Center= 8.8D-01, 2.8D-01, -3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.257475 3 C s 133 5.998752 5 C pz
130 -5.491934 5 C s 102 4.911198 4 C px
162 -4.802281 6 C pz 217 4.801766 8 N s
44 4.183322 2 C px 43 3.918230 2 C s
104 -3.859379 4 C pz 46 -3.724012 2 C pz
Vector 87 Occ=0.000000D+00 E= 2.728155D-01
MO Center= 1.1D+00, -5.8D-01, 2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -26.571015 4 C s 43 26.058407 2 C s
102 18.974957 4 C px 73 18.712582 3 C px
130 -16.762842 5 C s 72 16.534281 3 C s
217 9.908634 8 N s 74 9.331411 3 C py
45 8.907955 2 C py 103 -8.917552 4 C py
Vector 88 Occ=0.000000D+00 E= 2.865419D-01
MO Center= 1.6D-01, -5.6D-01, 3.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -13.307130 4 C s 43 12.705175 2 C s
74 11.443789 3 C py 102 7.283129 4 C px
219 -6.835652 8 N py 217 -6.503325 8 N s
162 -6.054215 6 C pz 246 5.945533 9 O s
333 -5.289941 13 H s 220 5.218159 8 N pz
Vector 89 Occ=0.000000D+00 E= 2.907629D-01
MO Center= 1.3D-01, 6.9D-01, -4.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 12.655689 4 C py 343 -8.514602 14 H s
102 6.110758 4 C px 161 5.776669 6 C py
72 -5.366956 3 C s 44 5.225160 2 C px
188 5.134886 7 C s 130 4.858018 5 C s
162 4.723787 6 C pz 159 4.674647 6 C s
Vector 90 Occ=0.000000D+00 E= 2.965643D-01
MO Center= -1.4D-02, 1.1D-01, -1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 -9.879290 7 C py 103 9.445120 4 C py
45 8.575314 2 C py 74 -8.280439 3 C py
72 -7.658631 3 C s 161 6.521521 6 C py
333 5.818216 13 H s 131 -5.549945 5 C px
43 5.158985 2 C s 343 -5.029719 14 H s
Vector 91 Occ=0.000000D+00 E= 2.979333D-01
MO Center= -5.6D-01, 3.3D-01, 2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.657075 4 C s 43 -26.455787 2 C s
72 25.421536 3 C s 45 -18.043934 2 C py
130 -16.907833 5 C s 132 -12.834937 5 C py
159 -12.566536 6 C s 188 -11.881061 7 C s
189 8.120903 7 C px 73 -7.160926 3 C px
Vector 92 Occ=0.000000D+00 E= 3.083594D-01
MO Center= 3.6D-01, -6.6D-01, -2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.169123 2 C s 101 -17.492599 4 C s
73 16.360802 3 C px 72 16.124172 3 C s
102 15.900705 4 C px 130 -11.683435 5 C s
132 -10.293922 5 C py 190 -10.044489 7 C py
45 9.095247 2 C py 103 -7.512776 4 C py
Vector 93 Occ=0.000000D+00 E= 3.149666D-01
MO Center= 6.7D-02, -1.3D-01, -8.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.140502 3 C s 130 -22.914096 5 C s
101 22.762314 4 C s 132 -16.520141 5 C py
159 -15.689194 6 C s 160 -14.498282 6 C px
189 12.155035 7 C px 74 -11.985369 3 C py
43 -11.788607 2 C s 44 -10.109991 2 C px
Vector 94 Occ=0.000000D+00 E= 3.213428D-01
MO Center= -6.6D-03, -4.7D-01, -1.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -20.523300 4 C s 43 19.560645 2 C s
45 11.521390 2 C py 73 11.244535 3 C px
102 6.861179 4 C px 103 5.264477 4 C py
14 -5.107065 1 O s 353 4.246211 15 H s
343 -3.958928 14 H s 97 3.879802 4 C s
Vector 95 Occ=0.000000D+00 E= 3.271297D-01
MO Center= 1.4D+00, -3.6D-01, -1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.658083 3 C s 132 -19.078674 5 C py
130 -17.119900 5 C s 102 12.609418 4 C px
159 -10.574335 6 C s 161 9.818334 6 C py
73 9.481152 3 C px 304 -7.364603 11 O s
131 6.810661 5 C px 190 -6.775104 7 C py
Vector 96 Occ=0.000000D+00 E= 3.306384D-01
MO Center= -1.1D+00, -5.0D-01, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.521671 3 C s 14 7.018688 1 O s
132 -6.733824 5 C py 130 -6.679977 5 C s
101 6.409163 4 C s 43 -5.882879 2 C s
219 -5.658741 8 N py 159 -4.599731 6 C s
155 4.489056 6 C s 102 3.873327 4 C px
Vector 97 Occ=0.000000D+00 E= 3.480669D-01
MO Center= 3.0D-01, -2.6D-01, 3.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.293183 2 C s 101 -21.137461 4 C s
102 17.235501 4 C px 73 12.425710 3 C px
189 -10.940909 7 C px 131 -10.483601 5 C px
72 10.412156 3 C s 160 9.742511 6 C px
130 -9.443049 5 C s 132 -8.392496 5 C py
Vector 98 Occ=0.000000D+00 E= 3.510368D-01
MO Center= -2.5D-01, -9.1D-01, 3.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 37.666178 3 C s 101 32.182301 4 C s
130 -23.863698 5 C s 43 -20.757839 2 C s
132 -16.855303 5 C py 159 -15.934174 6 C s
45 -14.303703 2 C py 188 -11.307308 7 C s
103 -9.040646 4 C py 102 7.238699 4 C px
Vector 99 Occ=0.000000D+00 E= 3.554323D-01
MO Center= -3.8D-01, -4.7D-01, 2.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 40.896131 3 C s 130 -27.786642 5 C s
132 -22.267712 5 C py 101 18.358047 4 C s
102 17.224794 4 C px 159 -14.911518 6 C s
189 13.222542 7 C px 160 -11.514804 6 C px
188 -9.276524 7 C s 44 -8.733418 2 C px
Vector 100 Occ=0.000000D+00 E= 3.637937D-01
MO Center= 1.4D+00, -8.0D-01, -3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.183136 2 C s 101 -17.184564 4 C s
73 10.302888 3 C px 102 8.811811 4 C px
45 8.366042 2 C py 217 -7.891970 8 N s
218 -6.327623 8 N px 74 5.373832 3 C py
306 -5.161015 11 O py 126 -4.611317 5 C s
Vector 101 Occ=0.000000D+00 E= 3.861222D-01
MO Center= 5.5D-01, 3.3D-01, 8.1D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.275566 3 C s 43 24.597005 2 C s
130 -23.566938 5 C s 102 21.174689 4 C px
73 20.548927 3 C px 101 -19.349130 4 C s
132 -13.254758 5 C py 103 -11.206294 4 C py
217 -9.708380 8 N s 304 9.561959 11 O s
Vector 102 Occ=0.000000D+00 E= 3.875329D-01
MO Center= -4.9D-01, -4.1D-01, 4.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.265834 3 C s 217 24.167096 8 N s
130 -18.565488 5 C s 160 -16.649570 6 C px
44 -14.999369 2 C px 189 13.607065 7 C px
73 13.288173 3 C px 161 13.029575 6 C py
132 -12.930800 5 C py 246 -11.646233 9 O s
Vector 103 Occ=0.000000D+00 E= 4.102857D-01
MO Center= -2.0D-01, 1.2D+00, 9.7D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.676482 3 C s 101 18.233348 4 C s
217 15.587373 8 N s 43 -13.058195 2 C s
130 -11.367836 5 C s 132 -10.436474 5 C py
159 -8.087240 6 C s 275 -8.046893 10 O s
45 -7.767862 2 C py 188 -6.787309 7 C s
Vector 104 Occ=0.000000D+00 E= 4.300495D-01
MO Center= 1.5D-02, 4.0D-01, -2.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 27.879535 8 N s 161 12.483758 6 C py
160 -10.718394 6 C px 246 -10.705967 9 O s
130 -8.000319 5 C s 159 -7.914710 6 C s
72 7.773725 3 C s 184 -7.234191 7 C s
275 -6.849475 10 O s 132 -6.722099 5 C py
Vector 105 Occ=0.000000D+00 E= 4.333199D-01
MO Center= -8.9D-01, 9.2D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.352650 3 C s 101 8.590032 4 C s
43 -8.287837 2 C s 44 7.750617 2 C px
45 -7.645187 2 C py 73 -7.224609 3 C px
68 -6.995883 3 C s 130 -6.891891 5 C s
103 -6.722920 4 C py 14 6.155865 1 O s
Vector 106 Occ=0.000000D+00 E= 4.394467D-01
MO Center= -3.4D-01, 1.0D+00, 1.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.169152 8 N s 246 -6.798231 9 O s
160 -6.543146 6 C px 161 5.919881 6 C py
218 4.882830 8 N px 190 -4.840031 7 C py
101 4.618877 4 C s 44 -3.979655 2 C px
189 3.816712 7 C px 162 3.501390 6 C pz
Vector 107 Occ=0.000000D+00 E= 4.460663D-01
MO Center= -3.7D-01, 8.6D-01, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 8.417458 11 O s 101 7.931525 4 C s
184 7.625660 7 C s 246 7.547678 9 O s
74 -7.059516 3 C py 97 -6.720651 4 C s
72 6.215304 3 C s 130 -6.144626 5 C s
43 -6.094493 2 C s 188 -6.034827 7 C s
Vector 108 Occ=0.000000D+00 E= 4.655941D-01
MO Center= 4.5D-01, 4.5D-01, -7.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.853779 4 C s 43 -14.178311 2 C s
72 13.167179 3 C s 217 8.213551 8 N s
45 -8.106218 2 C py 132 -7.877827 5 C py
130 -6.768183 5 C s 73 -5.971595 3 C px
159 -5.966300 6 C s 161 4.812323 6 C py
Vector 109 Occ=0.000000D+00 E= 4.690195D-01
MO Center= -1.8D-01, 1.8D-01, 2.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 13.991571 10 O s 246 -12.208931 9 O s
72 -11.942657 3 C s 218 8.287932 8 N px
132 7.389174 5 C py 220 -6.622978 8 N pz
130 5.828855 5 C s 219 5.173515 8 N py
102 -4.810742 4 C px 184 4.296094 7 C s
Vector 110 Occ=0.000000D+00 E= 4.709409D-01
MO Center= 3.6D-01, -3.4D-01, 5.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 19.121427 9 O s 275 -17.589987 10 O s
218 -13.807503 8 N px 220 10.058314 8 N pz
72 6.951683 3 C s 219 -6.377729 8 N py
162 -5.773700 6 C pz 189 -5.723310 7 C px
132 -4.820632 5 C py 160 4.120414 6 C px
Vector 111 Occ=0.000000D+00 E= 4.881269D-01
MO Center= -1.2D+00, 8.2D-01, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.557820 3 C s 130 -23.361906 5 C s
102 17.561305 4 C px 132 -17.102755 5 C py
73 11.137320 3 C px 159 -11.145919 6 C s
44 -7.011600 2 C px 188 -6.856964 7 C s
101 6.790884 4 C s 14 -6.727658 1 O s
Vector 112 Occ=0.000000D+00 E= 4.974468D-01
MO Center= -3.5D-01, 2.7D-01, -1.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.640571 3 C s 101 13.106887 4 C s
130 -9.820120 5 C s 43 -9.103314 2 C s
132 -8.584374 5 C py 155 -8.105171 6 C s
159 -6.542825 6 C s 188 -5.404794 7 C s
45 -5.186223 2 C py 189 4.751106 7 C px
Vector 113 Occ=0.000000D+00 E= 5.044554D-01
MO Center= -1.7D-01, 9.5D-01, 1.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.730415 3 C s 101 10.756405 4 C s
217 9.578556 8 N s 130 -8.972975 5 C s
132 -8.851790 5 C py 43 -8.204924 2 C s
159 -7.431258 6 C s 155 -7.378399 6 C s
161 6.005655 6 C py 188 -5.815307 7 C s
Vector 114 Occ=0.000000D+00 E= 5.119955D-01
MO Center= -2.7D-01, 8.8D-01, 1.7D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.718347 2 C s 101 -10.732514 4 C s
102 7.316841 4 C px 72 6.804218 3 C s
73 6.832290 3 C px 39 6.418755 2 C s
126 -5.905710 5 C s 74 5.523541 3 C py
130 -5.212519 5 C s 45 4.976863 2 C py
Vector 115 Occ=0.000000D+00 E= 5.172102D-01
MO Center= 6.3D-01, 9.9D-01, 3.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -29.820425 4 C s 43 29.617470 2 C s
73 16.040700 3 C px 102 13.611895 4 C px
45 12.660140 2 C py 74 11.347681 3 C py
126 -7.984993 5 C s 39 6.627466 2 C s
155 6.590097 6 C s 103 -6.277987 4 C py
Vector 116 Occ=0.000000D+00 E= 5.241776D-01
MO Center= -1.5D+00, 7.0D-01, 1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.473631 3 C s 130 -25.845366 5 C s
102 21.024115 4 C px 132 -17.208882 5 C py
73 16.511362 3 C px 43 14.529028 2 C s
159 -11.240899 6 C s 103 -9.238869 4 C py
101 -8.842242 4 C s 126 -7.293267 5 C s
Vector 117 Occ=0.000000D+00 E= 5.406416D-01
MO Center= -5.3D-01, 6.9D-01, 8.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.202944 3 C s 130 -24.180327 5 C s
102 16.848139 4 C px 73 15.131968 3 C px
132 -14.778198 5 C py 159 -11.698369 6 C s
43 11.264397 2 C s 103 -8.488712 4 C py
126 8.484662 5 C s 68 -7.195984 3 C s
Vector 118 Occ=0.000000D+00 E= 5.472781D-01
MO Center= -8.0D-01, 1.0D+00, 1.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 10.544847 4 C px 43 7.889249 2 C s
72 7.665275 3 C s 132 -7.341014 5 C py
130 -6.075977 5 C s 161 5.951993 6 C py
39 -5.681346 2 C s 101 -5.251953 4 C s
73 4.273306 3 C px 343 -4.140219 14 H s
Vector 119 Occ=0.000000D+00 E= 5.535974D-01
MO Center= -9.4D-02, 1.1D+00, -2.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 12.942126 4 C px 43 10.902615 2 C s
72 8.542906 3 C s 132 -8.166326 5 C py
101 -7.923222 4 C s 217 7.605022 8 N s
130 -7.138516 5 C s 161 6.574661 6 C py
39 -5.679542 2 C s 73 5.612548 3 C px
Vector 120 Occ=0.000000D+00 E= 5.673749D-01
MO Center= -3.9D-01, 1.2D+00, 2.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.882700 8 N s 101 -4.419365 4 C s
155 -4.441102 6 C s 43 3.970386 2 C s
161 3.781542 6 C py 97 3.703020 4 C s
246 -3.282185 9 O s 45 2.881845 2 C py
103 2.786993 4 C py 104 -2.358269 4 C pz
Vector 121 Occ=0.000000D+00 E= 5.795845D-01
MO Center= -3.2D-01, 4.5D-01, 1.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.038349 8 N s 68 7.211167 3 C s
39 -6.235566 2 C s 246 -5.456015 9 O s
161 4.939009 6 C py 74 3.372063 3 C py
101 -2.920063 4 C s 160 -2.706471 6 C px
185 -2.275554 7 C px 332 -2.105612 13 H s
Vector 122 Occ=0.000000D+00 E= 5.909131D-01
MO Center= -1.5D-01, 1.5D+00, 9.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.864229 4 C s 74 -10.887028 3 C py
43 -9.480617 2 C s 68 -9.100232 3 C s
103 8.977066 4 C py 132 -7.977437 5 C py
97 7.521580 4 C s 126 -6.102511 5 C s
342 -5.789449 14 H s 39 5.192494 2 C s
Vector 123 Occ=0.000000D+00 E= 5.937962D-01
MO Center= -4.6D-01, 7.8D-01, -6.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -16.734002 4 C s 43 16.318031 2 C s
73 13.310036 3 C px 45 9.002958 2 C py
190 -7.179556 7 C py 184 6.542985 7 C s
102 5.832061 4 C px 68 -5.164055 3 C s
130 -4.798176 5 C s 352 -4.636036 15 H s
Vector 124 Occ=0.000000D+00 E= 6.066249D-01
MO Center= -6.0D-01, 8.8D-01, 2.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -22.100567 4 C s 43 21.511433 2 C s
73 13.036526 3 C px 45 12.338892 2 C py
97 10.990857 4 C s 102 8.594939 4 C px
184 8.580783 7 C s 189 -7.442404 7 C px
68 -6.497368 3 C s 190 -5.275158 7 C py
Vector 125 Occ=0.000000D+00 E= 6.173205D-01
MO Center= -5.5D-01, 1.3D+00, 4.1D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.441701 3 C s 102 15.845612 4 C px
43 14.811956 2 C s 130 -13.388199 5 C s
97 13.110067 4 C s 101 -11.639524 4 C s
74 9.671559 3 C py 132 -8.609814 5 C py
73 7.581186 3 C px 190 5.710205 7 C py
Vector 126 Occ=0.000000D+00 E= 6.245390D-01
MO Center= -4.7D-01, 8.7D-01, 8.3D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.652314 2 C s 126 9.509275 5 C s
217 7.649004 8 N s 155 -6.597863 6 C s
246 -5.218419 9 O s 43 5.157404 2 C s
101 -5.097658 4 C s 68 -3.955445 3 C s
304 -3.924447 11 O s 14 -2.999634 1 O s
Vector 127 Occ=0.000000D+00 E= 6.265820D-01
MO Center= -5.0D-01, 9.2D-01, -1.3D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.209942 5 C s 39 11.910637 2 C s
68 -8.292794 3 C s 155 -8.154987 6 C s
72 8.085962 3 C s 217 7.603158 8 N s
43 6.876109 2 C s 101 -5.596179 4 C s
102 5.581293 4 C px 130 -5.378896 5 C s
Vector 128 Occ=0.000000D+00 E= 6.440493D-01
MO Center= -2.6D-01, 6.5D-01, 7.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.205120 2 C s 101 -8.876953 4 C s
45 8.027409 2 C py 39 7.966545 2 C s
103 7.651468 4 C py 102 6.614255 4 C px
190 -6.493589 7 C py 161 6.217646 6 C py
68 5.782358 3 C s 131 -5.773657 5 C px
Vector 129 Occ=0.000000D+00 E= 6.457579D-01
MO Center= -8.1D-01, 2.6D-01, -7.5D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.972296 6 C s 184 5.132512 7 C s
217 -4.264692 8 N s 97 -3.560999 4 C s
213 -3.556019 8 N s 185 -3.402033 7 C px
68 -3.279271 3 C s 128 3.213831 5 C py
41 3.065530 2 C py 246 2.813760 9 O s
Vector 130 Occ=0.000000D+00 E= 6.690398D-01
MO Center= -5.4D-01, 1.4D-01, 1.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.375504 6 C s 217 -7.951127 8 N s
72 -7.495995 3 C s 39 -6.227852 2 C s
130 5.190955 5 C s 132 4.932702 5 C py
102 -4.688260 4 C px 161 -4.175615 6 C py
275 4.146346 10 O s 185 -3.552697 7 C px
Vector 131 Occ=0.000000D+00 E= 6.866960D-01
MO Center= 1.3D+00, 2.0D-01, -8.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.567626 8 N s 217 -5.028002 8 N s
101 3.810400 4 C s 126 3.531948 5 C s
161 -3.505718 6 C py 97 -3.398915 4 C s
184 -2.689200 7 C s 43 -2.196276 2 C s
209 -1.818796 8 N s 45 -1.650886 2 C py
Vector 132 Occ=0.000000D+00 E= 6.897456D-01
MO Center= 1.5D-01, 6.7D-01, 3.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.835727 5 C s 43 -12.355846 2 C s
97 -12.147814 4 C s 72 -11.740069 3 C s
68 11.578171 3 C s 101 10.618042 4 C s
102 -8.341710 4 C px 130 8.269548 5 C s
73 -7.916221 3 C px 39 -7.387007 2 C s
Vector 133 Occ=0.000000D+00 E= 7.073577D-01
MO Center= -3.1D-01, 5.1D-01, 2.8D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.432468 7 C s 155 -10.504161 6 C s
39 -10.187078 2 C s 72 8.530602 3 C s
130 -7.410343 5 C s 101 6.552429 4 C s
132 -5.003586 5 C py 43 -4.890311 2 C s
217 4.872350 8 N s 97 -4.546928 4 C s
Vector 134 Occ=0.000000D+00 E= 7.155354D-01
MO Center= -2.6D-01, -5.2D-01, -1.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.456873 6 C s 184 -8.991172 7 C s
213 8.042359 8 N s 39 7.511644 2 C s
101 6.915521 4 C s 217 -5.007439 8 N s
43 -4.596207 2 C s 73 -3.796971 3 C px
185 -3.455669 7 C px 68 -3.313565 3 C s
Vector 135 Occ=0.000000D+00 E= 7.330098D-01
MO Center= -5.7D-01, 5.8D-01, 1.2D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.170539 4 C s 43 -2.464705 2 C s
73 -1.603321 3 C px 45 -1.417059 2 C py
187 1.362651 7 C pz 39 1.349253 2 C s
275 -1.323476 10 O s 158 -1.247349 6 C pz
246 1.193004 9 O s 220 1.123157 8 N pz
Vector 136 Occ=0.000000D+00 E= 7.443883D-01
MO Center= -1.1D+00, 8.7D-01, 3.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.623504 4 C s 184 -7.030432 7 C s
43 -6.523745 2 C s 155 5.713199 6 C s
39 5.157385 2 C s 73 -3.440554 3 C px
45 -3.422694 2 C py 185 -2.865826 7 C px
74 -2.787959 3 C py 102 -2.604315 4 C px
Vector 137 Occ=0.000000D+00 E= 7.625715D-01
MO Center= -1.3D-01, 1.7D-01, 5.4D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.612465 7 C s 39 7.099667 2 C s
213 -5.396697 8 N s 155 5.036748 6 C s
101 4.528335 4 C s 43 -4.122123 2 C s
156 -3.764858 6 C px 128 -3.117739 5 C py
74 -3.088234 3 C py 14 -2.910381 1 O s
Vector 138 Occ=0.000000D+00 E= 7.770209D-01
MO Center= -6.6D-01, 1.3D+00, 1.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.244832 2 C py 128 -8.702247 5 C py
69 8.160959 3 C px 184 7.496081 7 C s
98 6.732011 4 C px 68 -6.380670 3 C s
185 -6.218616 7 C px 70 6.060720 3 C py
99 -5.879172 4 C py 101 5.494449 4 C s
Vector 139 Occ=0.000000D+00 E= 7.898105D-01
MO Center= 5.9D-02, 6.4D-01, -3.7D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.115791 7 C s 72 -7.716843 3 C s
41 7.120770 2 C py 132 5.424498 5 C py
155 -5.385636 6 C s 157 -5.121592 6 C py
102 -5.067937 4 C px 130 4.880143 5 C s
126 4.231326 5 C s 69 4.073815 3 C px
Vector 140 Occ=0.000000D+00 E= 8.028474D-01
MO Center= 2.9D-01, 3.7D-01, 2.5D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.077270 3 C s 130 -10.007772 5 C s
102 7.221546 4 C px 132 -7.023822 5 C py
68 -6.955051 3 C s 155 5.514024 6 C s
101 5.323054 4 C s 159 -5.164799 6 C s
103 -4.255355 4 C py 14 4.156777 1 O s
Vector 141 Occ=0.000000D+00 E= 8.122455D-01
MO Center= 7.1D-02, -6.8D-01, -1.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.867281 8 N s 72 6.453179 3 C s
126 5.457461 5 C s 155 5.103565 6 C s
41 4.574530 2 C py 102 4.412918 4 C px
130 -4.276158 5 C s 184 4.252231 7 C s
68 -4.190619 3 C s 132 -3.981225 5 C py
Vector 142 Occ=0.000000D+00 E= 8.264342D-01
MO Center= 1.7D-01, -1.9D-01, 4.8D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.064310 5 C s 157 -7.006689 6 C py
213 -6.467301 8 N s 217 5.832269 8 N s
102 -5.649496 4 C px 72 -5.585211 3 C s
41 5.206970 2 C py 132 5.206974 5 C py
39 -4.839281 2 C s 189 4.462762 7 C px
Vector 143 Occ=0.000000D+00 E= 8.545518D-01
MO Center= 1.8D-01, 1.6D-01, -1.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.661520 7 C s 156 11.343937 6 C px
128 9.020592 5 C py 97 -8.121332 4 C s
213 -7.084393 8 N s 185 5.830532 7 C px
72 -5.146532 3 C s 40 -4.963199 2 C px
98 -4.331324 4 C px 101 -4.304652 4 C s
Vector 144 Occ=0.000000D+00 E= 8.685642D-01
MO Center= 2.0D-01, 1.8D-01, -4.3D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.671247 3 C s 130 -11.259193 5 C s
132 -9.176833 5 C py 101 7.673464 4 C s
159 -6.603661 6 C s 102 6.001124 4 C px
156 -5.426618 6 C px 217 5.342876 8 N s
126 4.950464 5 C s 157 -4.828192 6 C py
Vector 145 Occ=0.000000D+00 E= 8.765050D-01
MO Center= -3.8D-01, -2.7D-01, 6.9D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 6.518162 7 C px 73 6.332998 3 C px
217 -6.206643 8 N s 72 6.154136 3 C s
275 5.910816 10 O s 130 -5.761549 5 C s
43 5.246721 2 C s 44 -5.148441 2 C px
184 5.003484 7 C s 160 -4.921498 6 C px
Vector 146 Occ=0.000000D+00 E= 9.038343D-01
MO Center= -1.1D-01, 3.1D-01, 1.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.187152 7 C s 97 -7.734395 4 C s
156 7.656394 6 C px 304 7.332626 11 O s
72 7.080796 3 C s 130 -6.983011 5 C s
127 -6.261274 5 C px 102 6.120846 4 C px
128 5.894369 5 C py 43 5.690883 2 C s
Vector 147 Occ=0.000000D+00 E= 9.129476D-01
MO Center= -2.1D-01, 5.7D-01, 3.6D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.091261 4 C s 72 14.042930 3 C s
43 -11.914882 2 C s 130 -9.647346 5 C s
40 8.098410 2 C px 14 7.542473 1 O s
159 -7.185629 6 C s 45 -7.103449 2 C py
132 -6.819206 5 C py 188 -5.804714 7 C s
Vector 148 Occ=0.000000D+00 E= 9.329468D-01
MO Center= 1.2D-01, 1.2D-01, 1.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.612706 3 C s 155 -8.030325 6 C s
130 -7.156214 5 C s 132 -6.268501 5 C py
102 5.688017 4 C px 128 -5.087043 5 C py
304 4.383102 11 O s 68 -4.029396 3 C s
184 3.953594 7 C s 97 3.737292 4 C s
Vector 149 Occ=0.000000D+00 E= 9.407734D-01
MO Center= -7.9D-01, 7.8D-01, 9.7D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.853409 2 C s 101 -9.699975 4 C s
45 5.714327 2 C py 73 5.600294 3 C px
213 4.976435 8 N s 184 4.473917 7 C s
14 -4.354563 1 O s 40 -3.750031 2 C px
102 3.381268 4 C px 157 2.963559 6 C py
Vector 150 Occ=0.000000D+00 E= 9.691855D-01
MO Center= -1.4D-01, 6.1D-01, 1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 6.201975 6 C py 213 5.989297 8 N s
101 -5.651356 4 C s 43 5.252201 2 C s
68 4.737518 3 C s 304 -3.560893 11 O s
72 -3.275108 3 C s 45 3.130952 2 C py
70 -3.130543 3 C py 14 -3.089932 1 O s
Vector 151 Occ=0.000000D+00 E= 9.961689D-01
MO Center= -1.5D-01, 2.4D-02, -2.8D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.785707 3 C s 130 -6.960991 5 C s
101 6.104004 4 C s 97 -5.360510 4 C s
126 5.171637 5 C s 132 -4.912106 5 C py
157 -4.824722 6 C py 68 4.444337 3 C s
43 -3.900044 2 C s 159 -3.540259 6 C s
Vector 152 Occ=0.000000D+00 E= 1.018541D+00
MO Center= 7.8D-01, 3.5D-01, -2.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.867176 6 C s 101 6.210234 4 C s
304 -5.988620 11 O s 157 5.751852 6 C py
131 5.374267 5 C px 128 5.342576 5 C py
43 -4.742529 2 C s 126 -4.350351 5 C s
39 3.760472 2 C s 242 3.268186 9 O s
Vector 153 Occ=0.000000D+00 E= 1.022243D+00
MO Center= -3.0D-01, -5.6D-02, 1.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.983965 2 C s 72 -8.763680 3 C s
97 8.628480 4 C s 68 -8.551618 3 C s
155 6.834183 6 C s 130 6.273787 5 C s
132 5.649242 5 C py 101 -5.458231 4 C s
70 4.955353 3 C py 99 -3.874320 4 C py
Vector 154 Occ=0.000000D+00 E= 1.023813D+00
MO Center= -8.2D-01, -5.8D-02, 1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.945215 3 C s 130 -9.465867 5 C s
155 -9.057861 6 C s 97 -8.315427 4 C s
68 7.967889 3 C s 126 7.425516 5 C s
102 6.296100 4 C px 132 -5.976957 5 C py
304 5.765888 11 O s 14 -5.479714 1 O s
Vector 155 Occ=0.000000D+00 E= 1.026109D+00
MO Center= -3.1D-01, -4.2D-01, -7.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.670291 3 C s 97 -10.140957 4 C s
68 8.205213 3 C s 130 -8.114681 5 C s
132 -6.185275 5 C py 101 5.113818 4 C s
128 5.017521 5 C py 102 4.653280 4 C px
213 4.524312 8 N s 275 -4.484530 10 O s
Vector 156 Occ=0.000000D+00 E= 1.041679D+00
MO Center= 1.9D-01, -4.1D-02, -1.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.259680 3 C s 101 14.875020 4 C s
130 -12.396783 5 C s 126 12.216161 5 C s
184 -10.413751 7 C s 132 -9.603101 5 C py
43 -9.222490 2 C s 159 -8.541137 6 C s
45 -7.381395 2 C py 155 -7.186297 6 C s
Vector 157 Occ=0.000000D+00 E= 1.048266D+00
MO Center= 2.3D-01, -1.0D-01, -1.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 23.126739 5 C s 97 -21.857006 4 C s
68 21.365200 3 C s 39 -16.543361 2 C s
155 -14.900336 6 C s 184 11.586070 7 C s
99 8.614579 4 C py 127 -8.564490 5 C px
72 -7.850179 3 C s 70 -7.798858 3 C py
Vector 158 Occ=0.000000D+00 E= 1.051296D+00
MO Center= 1.4D-01, 6.6D-02, 2.1D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -9.537148 3 C s 39 9.145459 2 C s
130 6.797986 5 C s 184 -6.589991 7 C s
97 6.101681 4 C s 132 5.852493 5 C py
155 5.191816 6 C s 102 -5.093105 4 C px
213 -4.727494 8 N s 68 -4.051521 3 C s
Vector 159 Occ=0.000000D+00 E= 1.055924D+00
MO Center= 1.0D+00, -6.7D-01, -3.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.687583 3 C s 155 13.309877 6 C s
39 12.473932 2 C s 68 -11.381383 3 C s
184 -9.684710 7 C s 130 -9.475118 5 C s
126 -8.680445 5 C s 97 7.531788 4 C s
132 -7.283870 5 C py 159 -7.260214 6 C s
Vector 160 Occ=0.000000D+00 E= 1.068219D+00
MO Center= -1.3D+00, 7.6D-02, 3.5D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.489201 6 C s 72 5.863063 3 C s
126 -5.342503 5 C s 130 -3.656992 5 C s
132 -3.575329 5 C py 156 2.984554 6 C px
128 2.800950 5 C py 157 2.728116 6 C py
101 2.389042 4 C s 159 -2.291272 6 C s
Vector 161 Occ=0.000000D+00 E= 1.072221D+00
MO Center= -2.6D-01, 1.2D-01, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.189216 2 C s 126 -15.146470 5 C s
97 14.338076 4 C s 184 -12.840407 7 C s
68 -12.310645 3 C s 155 7.565631 6 C s
186 -6.309095 7 C py 99 -6.023721 4 C py
101 5.226775 4 C s 157 4.835595 6 C py
Vector 162 Occ=0.000000D+00 E= 1.081032D+00
MO Center= 8.8D-02, -3.6D-01, 1.6D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -17.801127 6 C s 126 17.154557 5 C s
184 13.277895 7 C s 39 -9.055595 2 C s
157 -8.958053 6 C py 68 7.718953 3 C s
186 5.755413 7 C py 72 5.162915 3 C s
128 -4.623378 5 C py 127 -4.228913 5 C px
Vector 163 Occ=0.000000D+00 E= 1.092418D+00
MO Center= -4.8D-01, 4.7D-02, -6.0D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.743460 2 C s 72 -8.283697 3 C s
97 8.299817 4 C s 126 -8.271283 5 C s
101 -6.203220 4 C s 275 -5.927421 10 O s
130 5.807461 5 C s 157 5.145491 6 C py
214 -4.620861 8 N px 186 -4.339982 7 C py
Vector 164 Occ=0.000000D+00 E= 1.095893D+00
MO Center= 6.6D-01, -4.7D-01, 3.5D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.257893 3 C s 275 -8.628924 10 O s
132 -5.755765 5 C py 130 -5.720339 5 C s
217 5.493696 8 N s 39 -5.117798 2 C s
159 -3.924283 6 C s 101 3.895215 4 C s
219 -3.614578 8 N py 246 3.460520 9 O s
Vector 165 Occ=0.000000D+00 E= 1.108915D+00
MO Center= -3.9D-01, 3.0D-01, 2.5D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 18.593572 7 C s 72 10.933900 3 C s
126 10.688036 5 C s 217 -9.621640 8 N s
155 -9.428143 6 C s 39 -9.047185 2 C s
186 8.827701 7 C py 157 -8.662010 6 C py
97 -8.353966 4 C s 101 8.133991 4 C s
Vector 166 Occ=0.000000D+00 E= 1.116213D+00
MO Center= -5.5D-02, 4.6D-01, 4.9D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.273508 5 C s 101 -9.120192 4 C s
43 8.730998 2 C s 73 5.152973 3 C px
39 -4.711789 2 C s 45 4.452556 2 C py
68 3.847656 3 C s 157 -3.686329 6 C py
156 -3.652739 6 C px 128 -3.630893 5 C py
Vector 167 Occ=0.000000D+00 E= 1.127593D+00
MO Center= -9.0D-02, -5.6D-02, -6.5D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 21.808300 7 C s 68 13.219490 3 C s
155 -12.993609 6 C s 39 -11.552082 2 C s
97 -8.064541 4 C s 156 7.987610 6 C px
126 6.621338 5 C s 127 -6.623922 5 C px
186 6.545360 7 C py 217 -6.127113 8 N s
Vector 168 Occ=0.000000D+00 E= 1.132974D+00
MO Center= 3.0D-01, 5.0D-01, -1.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -13.218287 4 C s 97 -12.466341 4 C s
43 12.257127 2 C s 68 11.190592 3 C s
217 -8.244921 8 N s 73 7.063622 3 C px
45 6.043359 2 C py 99 5.988099 4 C py
128 5.428363 5 C py 156 5.259799 6 C px
Vector 169 Occ=0.000000D+00 E= 1.150492D+00
MO Center= -2.3D-01, -4.2D-02, -1.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.026138 4 C s 184 -11.619832 7 C s
155 8.004553 6 C s 101 -6.497947 4 C s
43 6.095840 2 C s 185 -5.806402 7 C px
39 -5.479325 2 C s 69 -4.663959 3 C px
68 -4.494081 3 C s 127 4.295113 5 C px
Vector 170 Occ=0.000000D+00 E= 1.155752D+00
MO Center= 2.0D-01, -2.4D-01, 3.1D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -12.128103 5 C s 217 -11.560791 8 N s
184 -11.449308 7 C s 39 11.385820 2 C s
72 -10.010081 3 C s 246 9.479225 9 O s
97 9.391016 4 C s 155 9.381289 6 C s
130 7.944221 5 C s 40 6.936170 2 C px
Vector 171 Occ=0.000000D+00 E= 1.163960D+00
MO Center= -5.4D-01, 2.2D-01, 2.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.956303 3 C s 184 12.872847 7 C s
97 -11.040825 4 C s 155 -8.108876 6 C s
40 -7.096930 2 C px 101 7.019221 4 C s
43 -5.536848 2 C s 70 -5.520130 3 C py
156 4.700547 6 C px 186 4.508871 7 C py
Vector 172 Occ=0.000000D+00 E= 1.181565D+00
MO Center= -6.7D-01, 5.5D-01, 4.6D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 11.269715 2 C px 68 -9.861466 3 C s
10 9.035034 1 O s 126 -8.278919 5 C s
72 -8.063956 3 C s 97 7.753004 4 C s
101 -7.498463 4 C s 70 6.600223 3 C py
184 -5.391750 7 C s 39 5.321342 2 C s
Vector 173 Occ=0.000000D+00 E= 1.190202D+00
MO Center= -1.8D-01, 1.3D+00, -1.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 19.875110 3 C s 155 -12.776643 6 C s
97 -10.214442 4 C s 184 8.744176 7 C s
39 -7.016315 2 C s 98 6.865989 4 C px
157 -5.983166 6 C py 127 -5.158040 5 C px
69 5.032372 3 C px 70 -4.937854 3 C py
Vector 174 Occ=0.000000D+00 E= 1.208308D+00
MO Center= 3.7D-01, -3.8D-01, -1.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.798686 10 O s 217 -8.709548 8 N s
126 -7.563624 5 C s 39 7.292538 2 C s
97 7.313144 4 C s 68 -6.529211 3 C s
155 5.398305 6 C s 219 4.868721 8 N py
127 4.821928 5 C px 99 -4.485086 4 C py
Vector 175 Occ=0.000000D+00 E= 1.210448D+00
MO Center= -3.1D-01, -2.3D-01, 5.7D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.076157 5 C s 275 10.947572 10 O s
72 -10.407165 3 C s 68 7.482726 3 C s
130 6.703466 5 C s 246 -6.664869 9 O s
132 6.195539 5 C py 156 -6.056332 6 C px
217 -5.831743 8 N s 127 -5.748513 5 C px
Vector 176 Occ=0.000000D+00 E= 1.223214D+00
MO Center= 6.1D-01, 9.9D-02, -9.1D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.825443 2 C s 217 -9.761645 8 N s
101 7.860052 4 C s 43 -6.212067 2 C s
184 -5.885799 7 C s 213 5.487904 8 N s
271 -4.605287 10 O s 242 -4.474798 9 O s
275 4.427932 10 O s 73 -4.306373 3 C px
Vector 177 Occ=0.000000D+00 E= 1.235597D+00
MO Center= 2.7D-01, -2.8D-01, -1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -16.209151 8 N s 246 15.678667 9 O s
126 15.238984 5 C s 39 -13.843097 2 C s
184 12.299845 7 C s 155 -8.530390 6 C s
218 -8.069793 8 N px 40 -7.330132 2 C px
161 -7.285397 6 C py 160 6.936056 6 C px
Vector 178 Occ=0.000000D+00 E= 1.237681D+00
MO Center= 2.8D-01, -5.7D-01, -5.9D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.351136 7 C s 39 -8.056829 2 C s
155 -6.971804 6 C s 40 -6.755915 2 C px
68 6.254089 3 C s 43 -6.049159 2 C s
246 -5.573659 9 O s 10 -5.479104 1 O s
102 -4.988767 4 C px 218 4.904250 8 N px
Vector 179 Occ=0.000000D+00 E= 1.264459D+00
MO Center= 4.3D-01, -6.0D-01, -1.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -11.720873 10 O s 72 11.092258 3 C s
126 8.725797 5 C s 246 8.403609 9 O s
39 -8.218595 2 C s 271 8.026304 10 O s
132 -7.931296 5 C py 242 -7.776367 9 O s
184 -7.051714 7 C s 130 -6.511850 5 C s
Vector 180 Occ=0.000000D+00 E= 1.271024D+00
MO Center= -1.6D-01, 6.9D-01, 6.1D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.347187 3 C s 155 -15.181315 6 C s
43 -13.635297 2 C s 101 12.918256 4 C s
98 12.598163 4 C px 69 10.768645 3 C px
97 -9.529582 4 C s 128 -9.308921 5 C py
73 -8.802207 3 C px 72 -7.589174 3 C s
Vector 181 Occ=0.000000D+00 E= 1.276442D+00
MO Center= 4.2D-01, -2.3D-01, 3.7D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 23.800292 2 C s 68 -19.826676 3 C s
97 18.932673 4 C s 184 -16.403084 7 C s
127 13.804925 5 C px 155 13.607742 6 C s
126 -11.553847 5 C s 157 9.465805 6 C py
186 -9.437404 7 C py 40 9.103777 2 C px
Vector 182 Occ=0.000000D+00 E= 1.288906D+00
MO Center= -2.2D-01, 1.6D-02, 2.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.455429 4 C s 69 -7.504374 3 C px
155 -6.638785 6 C s 217 6.654752 8 N s
41 -5.670642 2 C py 43 5.106170 2 C s
101 -5.051553 4 C s 102 4.870047 4 C px
72 4.818988 3 C s 213 -4.782501 8 N s
Vector 183 Occ=0.000000D+00 E= 1.299813D+00
MO Center= -7.2D-01, 2.9D-01, 7.5D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 13.791328 6 C s 184 10.187331 7 C s
72 -9.612629 3 C s 217 -9.196574 8 N s
68 -8.394090 3 C s 41 8.130341 2 C py
39 -6.439966 2 C s 130 6.315051 5 C s
126 -6.223595 5 C s 97 5.600150 4 C s
Vector 184 Occ=0.000000D+00 E= 1.318920D+00
MO Center= -5.1D-01, 3.1D-01, 8.3D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.295176 3 C s 39 -12.599791 2 C s
97 -12.437287 4 C s 126 9.753653 5 C s
70 -5.134317 3 C py 99 5.151369 4 C py
40 -4.988450 2 C px 127 -4.904973 5 C px
10 -4.406080 1 O s 155 4.421258 6 C s
Vector 185 Occ=0.000000D+00 E= 1.330352D+00
MO Center= -5.5D-02, 4.0D-01, 6.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.816017 6 C s 184 -12.565874 7 C s
97 -11.588715 4 C s 68 10.776993 3 C s
156 -6.239195 6 C px 126 4.869174 5 C s
217 -4.869495 8 N s 185 -4.789057 7 C px
98 4.186284 4 C px 151 -3.795219 6 C s
Vector 186 Occ=0.000000D+00 E= 1.347353D+00
MO Center= -5.3D-01, 8.4D-01, 7.5D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.938802 6 C s 184 -8.400675 7 C s
39 6.230951 2 C s 126 -6.251998 5 C s
186 -4.944091 7 C py 40 4.396508 2 C px
10 3.951307 1 O s 157 3.739789 6 C py
68 -3.395859 3 C s 72 -3.310000 3 C s
Vector 187 Occ=0.000000D+00 E= 1.354286D+00
MO Center= 1.7D-01, 1.2D+00, 6.6D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 21.506593 7 C s 155 -14.227152 6 C s
97 -9.688475 4 C s 127 -9.543864 5 C px
156 8.480418 6 C px 39 -8.021831 2 C s
157 -7.426793 6 C py 300 6.370728 11 O s
213 -6.228072 8 N s 40 -6.190983 2 C px
Vector 188 Occ=0.000000D+00 E= 1.368841D+00
MO Center= -4.2D-01, 1.4D+00, 7.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.158412 5 C s 68 -9.877286 3 C s
155 -8.246158 6 C s 98 -6.747449 4 C px
69 -6.421901 3 C px 41 -5.681091 2 C py
99 5.054566 4 C py 74 -4.658376 3 C py
128 4.235420 5 C py 70 -3.537875 3 C py
Vector 189 Occ=0.000000D+00 E= 1.380194D+00
MO Center= -1.0D+00, 9.2D-01, 1.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 13.992366 6 C px 128 12.444349 5 C py
185 9.491573 7 C px 39 -9.146207 2 C s
184 8.372567 7 C s 126 -6.914300 5 C s
98 -6.450433 4 C px 41 -6.368633 2 C py
70 -6.058163 3 C py 157 5.800393 6 C py
Vector 190 Occ=0.000000D+00 E= 1.400104D+00
MO Center= -1.3D-01, 4.0D-01, 2.9D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 23.739765 5 C s 39 14.073683 2 C s
97 -12.457783 4 C s 155 -11.219751 6 C s
127 -9.298279 5 C px 101 7.578302 4 C s
300 6.752025 11 O s 184 -6.652972 7 C s
72 6.005173 3 C s 99 5.689400 4 C py
Vector 191 Occ=0.000000D+00 E= 1.403992D+00
MO Center= 3.7D-01, 6.6D-01, -1.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.427306 4 C s 126 -9.799678 5 C s
127 9.732287 5 C px 155 8.804094 6 C s
72 -7.813870 3 C s 300 -7.557291 11 O s
157 5.942280 6 C py 130 5.819022 5 C s
304 -4.358071 11 O s 69 -4.317674 3 C px
Vector 192 Occ=0.000000D+00 E= 1.410789D+00
MO Center= -9.3D-02, 6.3D-01, 6.6D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -10.803307 3 C s 39 10.652155 2 C s
130 9.830716 5 C s 43 -9.354177 2 C s
102 -9.336447 4 C px 73 -7.874258 3 C px
155 7.883595 6 C s 184 -7.715212 7 C s
101 7.164656 4 C s 132 6.324948 5 C py
Vector 193 Occ=0.000000D+00 E= 1.422230D+00
MO Center= -1.2D+00, 4.5D-01, 1.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.670154 3 C s 41 -12.374112 2 C py
185 10.637719 7 C px 157 8.553922 6 C py
128 8.317338 5 C py 156 7.571154 6 C px
97 -7.193092 4 C s 70 -7.116474 3 C py
10 -6.378224 1 O s 72 6.037334 3 C s
Vector 194 Occ=0.000000D+00 E= 1.447123D+00
MO Center= -2.2D-01, 6.5D-01, 6.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 24.579017 2 C s 155 22.242037 6 C s
184 -21.973284 7 C s 97 20.881850 4 C s
68 -20.629070 3 C s 126 -20.047652 5 C s
72 10.920684 3 C s 43 10.117681 2 C s
102 8.556962 4 C px 186 -8.357754 7 C py
Vector 195 Occ=0.000000D+00 E= 1.460660D+00
MO Center= 1.5D-01, -3.1D-01, 2.8D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 21.593032 6 C s 39 16.799006 2 C s
184 -15.723262 7 C s 126 -12.902309 5 C s
68 -12.646717 3 C s 97 12.072483 4 C s
186 -5.953967 7 C py 40 5.869673 2 C px
127 5.648747 5 C px 98 -4.553955 4 C px
Vector 196 Occ=0.000000D+00 E= 1.467505D+00
MO Center= -2.9D-01, 4.6D-01, 6.0D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 28.778841 7 C s 155 -21.865221 6 C s
126 19.846705 5 C s 68 17.262046 3 C s
97 -17.063819 4 C s 43 15.632961 2 C s
101 -15.082752 4 C s 39 -14.512769 2 C s
156 11.755578 6 C px 102 11.661810 4 C px
Vector 197 Occ=0.000000D+00 E= 1.485010D+00
MO Center= 4.4D-01, 1.3D+00, -9.2D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 24.997731 4 C s 68 -19.039537 3 C s
39 16.614275 2 C s 126 -16.074257 5 C s
155 15.001305 6 C s 184 -14.069169 7 C s
156 -6.728195 6 C px 127 6.484412 5 C px
132 -5.221265 5 C py 185 -5.169927 7 C px
Vector 198 Occ=0.000000D+00 E= 1.515255D+00
MO Center= -1.0D-01, 4.2D-01, 4.2D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.157060 5 C s 157 -7.321133 6 C py
213 -5.333433 8 N s 73 -5.118841 3 C px
130 4.612103 5 C s 72 -4.220608 3 C s
127 -3.958577 5 C px 41 3.801132 2 C py
70 3.660833 3 C py 185 -3.279356 7 C px
Vector 199 Occ=0.000000D+00 E= 1.539678D+00
MO Center= 2.4D-01, -6.2D-01, -4.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.365799 3 C s 97 -6.299247 4 C s
43 -6.211417 2 C s 102 -5.057835 4 C px
73 -4.656118 3 C px 185 4.514885 7 C px
41 -4.474106 2 C py 132 3.965116 5 C py
101 3.844476 4 C s 190 3.858248 7 C py
Vector 200 Occ=0.000000D+00 E= 1.562924D+00
MO Center= 1.9D-02, -7.6D-01, 7.4D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -12.653971 8 N s 126 12.349030 5 C s
155 -11.512188 6 C s 157 -10.111674 6 C py
97 -9.938462 4 C s 127 -8.803959 5 C px
184 7.520461 7 C s 156 6.933943 6 C px
68 6.208133 3 C s 101 5.350005 4 C s
Vector 201 Occ=0.000000D+00 E= 1.611972D+00
MO Center= -4.1D-01, -1.0D-01, 8.8D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.472621 7 C s 101 -5.377642 4 C s
43 5.191428 2 C s 73 4.051175 3 C px
97 -4.021122 4 C s 156 2.964881 6 C px
213 -2.956503 8 N s 45 2.740916 2 C py
351 -2.612849 15 H s 190 -2.514888 7 C py
Vector 202 Occ=0.000000D+00 E= 1.639000D+00
MO Center= 3.2D-01, -3.8D-01, 5.9D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.330522 3 C s 102 3.503857 4 C px
132 -3.357452 5 C py 130 -3.068284 5 C s
184 2.994606 7 C s 39 -2.961075 2 C s
43 2.967155 2 C s 73 2.747994 3 C px
97 2.403052 4 C s 215 2.412177 8 N py
Vector 203 Occ=0.000000D+00 E= 1.654887D+00
MO Center= -3.0D-02, -3.6D-01, -2.4D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.117607 4 C s 126 -5.735953 5 C s
68 -5.563168 3 C s 157 5.493631 6 C py
184 -5.406385 7 C s 69 -4.081033 3 C px
127 3.860604 5 C px 98 -3.840412 4 C px
39 3.620666 2 C s 213 3.528651 8 N s
Vector 204 Occ=0.000000D+00 E= 1.706587D+00
MO Center= 1.0D+00, -3.3D-01, -1.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.700898 8 N s 157 5.581440 6 C py
215 5.397140 8 N py 68 4.539084 3 C s
155 -4.443408 6 C s 214 -3.380913 8 N px
97 -3.364089 4 C s 39 -3.048906 2 C s
40 -2.511035 2 C px 72 2.156059 3 C s
Vector 205 Occ=0.000000D+00 E= 1.741562D+00
MO Center= 3.8D-01, -8.1D-01, -8.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.194479 7 C s 156 6.142739 6 C px
155 -4.487647 6 C s 214 -4.222617 8 N px
39 -3.775394 2 C s 242 3.266676 9 O s
271 -3.199105 10 O s 185 2.964610 7 C px
216 2.440276 8 N pz 40 -2.261026 2 C px
Vector 206 Occ=0.000000D+00 E= 1.751727D+00
MO Center= -6.5D-01, 2.0D-01, 4.1D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 6.816119 6 C py 213 5.284587 8 N s
184 -4.725818 7 C s 215 4.739941 8 N py
126 -4.376059 5 C s 72 3.987181 3 C s
156 -3.883551 6 C px 127 3.451577 5 C px
132 -2.651579 5 C py 101 2.574496 4 C s
Vector 207 Occ=0.000000D+00 E= 1.758080D+00
MO Center= -4.3D-02, -4.1D-01, 8.7D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.760313 5 C s 97 -3.315390 4 C s
214 3.141132 8 N px 242 -2.705730 9 O s
157 -2.669383 6 C py 127 -2.411497 5 C px
271 2.369843 10 O s 184 -2.244672 7 C s
216 -2.048867 8 N pz 155 -1.868660 6 C s
Vector 208 Occ=0.000000D+00 E= 1.802030D+00
MO Center= 7.3D-01, -9.4D-01, -1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 16.134706 8 N s 217 -8.765450 8 N s
157 4.898823 6 C py 209 -3.491070 8 N s
126 -3.412211 5 C s 215 2.979824 8 N py
102 2.815751 4 C px 232 -2.827558 8 N dzz
72 2.673311 3 C s 43 2.631999 2 C s
Vector 209 Occ=0.000000D+00 E= 1.863212D+00
MO Center= -1.6D-01, 1.4D+00, 5.2D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.575208 3 C s 98 5.188410 4 C px
97 -4.844336 4 C s 112 4.734962 4 C dxy
69 4.575365 3 C px 83 4.575729 3 C dxy
156 -3.155088 6 C px 43 -2.977425 2 C s
101 2.851782 4 C s 128 -2.694010 5 C py
Vector 210 Occ=0.000000D+00 E= 1.873143D+00
MO Center= 1.9D-02, 4.3D-01, 6.3D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.712465 8 N s 43 1.882028 2 C s
156 1.800999 6 C px 144 1.730176 5 C dyz
185 1.731690 7 C px 217 -1.672461 8 N s
97 1.663515 4 C s 209 -1.579101 8 N s
171 1.558148 6 C dxz 57 -1.533079 2 C dyz
Vector 211 Occ=0.000000D+00 E= 1.883112D+00
MO Center= 1.1D-01, 1.7D-01, 5.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.937577 3 C s 184 4.523461 7 C s
155 -3.533637 6 C s 101 3.104926 4 C s
56 -2.825669 2 C dyy 130 -2.806923 5 C s
132 -2.806087 5 C py 68 2.698528 3 C s
40 -2.372636 2 C px 156 2.355733 6 C px
Vector 212 Occ=0.000000D+00 E= 1.906991D+00
MO Center= -3.5D-01, 3.2D-01, -6.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.023427 4 C s 68 -4.050331 3 C s
127 4.024581 5 C px 126 -4.001750 5 C s
157 3.689086 6 C py 155 3.491094 6 C s
213 -3.347300 8 N s 39 2.988132 2 C s
143 -2.761773 5 C dyy 184 -2.563078 7 C s
Vector 213 Occ=0.000000D+00 E= 1.917662D+00
MO Center= -1.0D+00, 4.0D-01, 1.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.957077 4 C s 68 -8.037352 3 C s
184 -7.296908 7 C s 155 6.679726 6 C s
127 6.569183 5 C px 126 -5.990182 5 C s
39 5.922852 2 C s 40 5.041802 2 C px
56 4.753549 2 C dyy 157 4.687223 6 C py
Vector 214 Occ=0.000000D+00 E= 1.941567D+00
MO Center= -3.6D-01, -6.6D-03, 1.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.125061 6 C s 128 2.063693 5 C py
69 -1.924639 3 C px 198 1.906828 7 C dxx
68 -1.888816 3 C s 98 -1.852260 4 C px
56 -1.744821 2 C dyy 199 1.750655 7 C dxy
156 1.619489 6 C px 97 1.567722 4 C s
Vector 215 Occ=0.000000D+00 E= 1.967990D+00
MO Center= -5.3D-02, -4.7D-01, -6.5D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.015370 7 C s 97 -7.392533 4 C s
68 6.992860 3 C s 155 -7.021755 6 C s
156 6.052101 6 C px 40 -5.784656 2 C px
39 -4.861165 2 C s 185 4.525869 7 C px
127 -3.881746 5 C px 201 3.125141 7 C dyy
Vector 216 Occ=0.000000D+00 E= 2.031337D+00
MO Center= -7.6D-01, 4.9D-01, 1.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -6.857872 7 C s 39 6.431138 2 C s
213 6.146157 8 N s 101 -5.454178 4 C s
43 5.246625 2 C s 156 -5.069618 6 C px
127 4.700697 5 C px 155 4.669698 6 C s
53 -4.530286 2 C dxx 97 3.882743 4 C s
Vector 217 Occ=0.000000D+00 E= 2.066337D+00
MO Center= 8.7D-01, -1.2D+00, -1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.833503 4 C s 157 -2.676631 6 C py
156 -2.487416 6 C px 72 2.435128 3 C s
213 -2.370828 8 N s 128 -2.340176 5 C py
126 2.287748 5 C s 43 -2.218533 2 C s
184 -2.179049 7 C s 142 -1.682097 5 C dxz
Vector 218 Occ=0.000000D+00 E= 2.120112D+00
MO Center= -1.3D-01, 4.2D-01, 1.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.736891 3 C s 213 6.065525 8 N s
102 5.619679 4 C px 199 5.231607 7 C dxy
170 4.924753 6 C dxy 130 -4.808880 5 C s
331 4.817462 13 H s 85 -4.734584 3 C dyy
351 -4.633242 15 H s 64 -4.567641 3 C s
Vector 219 Occ=0.000000D+00 E= 2.167122D+00
MO Center= 2.6D-01, -4.3D-01, -3.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 6.627430 4 C dxy 341 -6.571782 14 H s
83 6.185971 3 C dxy 331 6.214000 13 H s
10 -5.347880 1 O s 140 -5.112736 5 C dxx
114 5.047711 4 C dyy 85 -4.731133 3 C dyy
351 4.668073 15 H s 199 -4.530135 7 C dxy
Vector 220 Occ=0.000000D+00 E= 2.193171D+00
MO Center= 8.7D-01, -1.4D+00, -1.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.565476 8 N s 72 -3.131138 3 C s
232 -3.043864 8 N dzz 130 2.977950 5 C s
43 -2.902226 2 C s 73 -2.718163 3 C px
230 -2.577905 8 N dyy 101 2.535613 4 C s
102 -2.487990 4 C px 209 -2.482610 8 N s
Vector 221 Occ=0.000000D+00 E= 2.252374D+00
MO Center= -1.5D+00, 2.8D-01, 2.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.111728 3 C s 321 -5.921271 12 H s
10 5.438670 1 O s 43 5.423260 2 C s
130 -5.342997 5 C s 73 5.258815 3 C px
39 -4.607877 2 C s 102 4.536318 4 C px
101 -4.346113 4 C s 12 4.160540 1 O py
Vector 222 Occ=0.000000D+00 E= 2.272518D+00
MO Center= 1.2D+00, 4.4D-01, -1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 11.160506 11 O s 72 -7.741077 3 C s
361 -7.140755 16 H s 68 5.928030 3 C s
302 5.271293 11 O py 213 -5.096702 8 N s
130 5.071103 5 C s 39 -4.889670 2 C s
132 4.905278 5 C py 155 -4.429310 6 C s
Vector 223 Occ=0.000000D+00 E= 2.304916D+00
MO Center= 4.5D-01, -4.5D-02, -8.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 -4.756345 11 O s 127 4.461505 5 C px
170 3.940984 6 C dxy 155 3.874475 6 C s
72 3.198562 3 C s 101 3.192685 4 C s
199 2.827140 7 C dxy 301 2.739853 11 O px
97 2.579498 4 C s 43 -2.331641 2 C s
Vector 224 Occ=0.000000D+00 E= 2.349756D+00
MO Center= -6.4D-01, 6.0D-01, 9.6D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.626190 1 O s 300 -8.328832 11 O s
97 5.196752 4 C s 53 -5.090476 2 C dxx
184 -4.960562 7 C s 140 4.821391 5 C dxx
127 4.773692 5 C px 40 4.721371 2 C px
155 4.738589 6 C s 68 -4.489966 3 C s
Vector 225 Occ=0.000000D+00 E= 2.397494D+00
MO Center= -6.6D-01, 6.1D-01, 1.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.936557 1 O s 101 -7.635379 4 C s
126 7.220843 5 C s 43 6.378041 2 C s
157 -5.224622 6 C py 213 -5.086686 8 N s
53 -4.771810 2 C dxx 127 -4.556453 5 C px
140 -3.999629 5 C dxx 300 3.951882 11 O s
Vector 226 Occ=0.000000D+00 E= 2.430758D+00
MO Center= 1.4D+00, -1.8D+00, -3.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.366000 9 O s 217 6.122347 8 N s
213 -5.488361 8 N s 271 4.735479 10 O s
243 -3.347567 9 O px 155 -3.326251 6 C s
72 -2.763869 3 C s 215 2.719262 8 N py
214 -2.545390 8 N px 245 2.181352 9 O pz
Vector 227 Occ=0.000000D+00 E= 2.438150D+00
MO Center= -2.5D-01, -3.9D-01, 1.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.877194 3 C s 83 5.832266 3 C dxy
112 5.844123 4 C dxy 331 5.399814 13 H s
271 4.865847 10 O s 341 -4.810649 14 H s
97 -4.779773 4 C s 126 4.485738 5 C s
242 -4.304176 9 O s 72 4.251572 3 C s
Vector 228 Occ=0.000000D+00 E= 2.460164D+00
MO Center= 1.1D-01, -9.4D-02, 2.1D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -8.483796 3 C s 39 7.974224 2 C s
130 6.299108 5 C s 83 -6.146157 3 C dxy
112 -5.887049 4 C dxy 199 5.642756 7 C dxy
68 -5.608296 3 C s 126 -5.247300 5 C s
97 5.190582 4 C s 170 4.903111 6 C dxy
Vector 229 Occ=0.000000D+00 E= 2.468425D+00
MO Center= 5.9D-01, 6.6D-01, -2.7D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 -6.882855 11 O s 97 6.678459 4 C s
68 -5.500622 3 C s 341 4.539076 14 H s
127 4.396141 5 C px 112 -4.282836 4 C dxy
331 -4.268253 13 H s 141 -4.044310 5 C dxy
83 -4.008082 3 C dxy 114 -3.973956 4 C dyy
Vector 230 Occ=0.000000D+00 E= 2.509707D+00
MO Center= 3.2D-01, -4.1D-01, -2.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.824259 4 C s 72 6.334715 3 C s
43 -6.052435 2 C s 130 -4.158884 5 C s
45 -3.755244 2 C py 271 3.495796 10 O s
132 -3.350628 5 C py 159 -3.202375 6 C s
199 -3.085517 7 C dxy 242 -2.970690 9 O s
Vector 231 Occ=0.000000D+00 E= 2.526030D+00
MO Center= -3.6D-01, 5.5D-01, 8.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.484470 3 C s 101 5.301256 4 C s
43 -3.878873 2 C s 130 -3.667708 5 C s
199 -3.225494 7 C dxy 132 -2.963707 5 C py
170 -2.737052 6 C dxy 45 -2.708643 2 C py
351 2.467566 15 H s 159 -2.417013 6 C s
Vector 232 Occ=0.000000D+00 E= 2.601860D+00
MO Center= 1.1D+00, -1.7D+00, -2.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.146816 8 N s 300 -3.839948 11 O s
157 3.504278 6 C py 155 3.445279 6 C s
126 -3.141974 5 C s 127 2.934794 5 C px
169 -2.906265 6 C dxx 228 2.777286 8 N dxy
184 -2.612784 7 C s 275 -2.609497 10 O s
Vector 233 Occ=0.000000D+00 E= 2.658941D+00
MO Center= -2.3D+00, 9.3D-01, 3.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.548487 3 C s 72 -3.402541 3 C s
39 3.053653 2 C s 14 -2.987217 1 O s
130 2.914345 5 C s 199 -2.433457 7 C dxy
351 2.154182 15 H s 44 -2.133818 2 C px
11 -2.023357 1 O px 56 -2.013238 2 C dyy
Vector 234 Occ=0.000000D+00 E= 2.684675D+00
MO Center= 1.2D+00, 9.1D-01, -1.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.636564 5 C s 156 -2.882105 6 C px
185 -2.893171 7 C px 128 -2.778220 5 C py
157 -2.556923 6 C py 97 2.295609 4 C s
304 -2.228639 11 O s 141 2.184010 5 C dxy
184 -2.161413 7 C s 131 2.133184 5 C px
Vector 235 Occ=0.000000D+00 E= 2.710026D+00
MO Center= -7.8D-01, 1.5D+00, 1.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.250608 3 C s 67 1.106830 3 C pz
184 1.067957 7 C s 97 -1.057331 4 C s
155 -0.884650 6 C s 63 -0.815460 3 C pz
96 0.782847 4 C pz 39 -0.717583 2 C s
38 -0.697289 2 C pz 351 0.683498 15 H s
Vector 236 Occ=0.000000D+00 E= 2.738612D+00
MO Center= -6.5D-01, 1.2D+00, 1.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.419856 5 C s 213 -1.404242 8 N s
157 -1.124741 6 C py 96 1.082301 4 C pz
185 -0.904115 7 C px 39 -0.846988 2 C s
38 -0.826655 2 C pz 67 -0.828463 3 C pz
72 0.823232 3 C s 92 -0.773351 4 C pz
Vector 237 Occ=0.000000D+00 E= 2.782308D+00
MO Center= 1.3D-01, 3.5D-01, -1.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.066991 8 N s 72 1.813982 3 C s
213 1.816975 8 N s 246 -1.649159 9 O s
125 1.384572 5 C pz 130 -1.251603 5 C s
300 -1.219659 11 O s 160 -1.060390 6 C px
183 -1.048820 7 C pz 121 -0.956693 5 C pz
Vector 238 Occ=0.000000D+00 E= 2.804652D+00
MO Center= -4.1D-01, 5.2D-01, 6.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.767878 3 C s 101 3.258717 4 C s
130 -2.866040 5 C s 132 -2.515661 5 C py
331 2.340814 13 H s 341 2.040025 14 H s
300 -1.752221 11 O s 40 -1.680017 2 C px
159 -1.674628 6 C s 68 1.661190 3 C s
Vector 239 Occ=0.000000D+00 E= 2.838686D+00
MO Center= -2.5D-01, 1.5D+00, 4.8D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.182167 5 C s 341 -3.634684 14 H s
184 -3.610640 7 C s 40 3.484454 2 C px
331 -3.315278 13 H s 127 -3.200489 5 C px
39 3.097949 2 C s 155 -2.837904 6 C s
128 -2.539934 5 C py 68 -2.418311 3 C s
Vector 240 Occ=0.000000D+00 E= 2.915894D+00
MO Center= -4.5D-01, 9.6D-01, 6.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.562847 3 C s 101 2.516368 4 C s
184 2.250849 7 C s 126 -1.894996 5 C s
43 -1.691823 2 C s 39 -1.479779 2 C s
132 -1.474648 5 C py 156 1.426372 6 C px
130 -1.374602 5 C s 218 -1.375038 8 N px
Vector 241 Occ=0.000000D+00 E= 2.935303D+00
MO Center= -7.9D-01, 1.4D-01, 1.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.083510 7 C s 186 5.483069 7 C py
155 -5.158944 6 C s 157 -4.545884 6 C py
97 4.522973 4 C s 351 4.504596 15 H s
68 -3.659176 3 C s 213 -3.432571 8 N s
275 -2.937145 10 O s 331 -2.932021 13 H s
Vector 242 Occ=0.000000D+00 E= 2.999479D+00
MO Center= -4.7D-01, 7.5D-01, 8.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.512760 8 N s 213 2.081002 8 N s
246 -2.087676 9 O s 275 -1.653651 10 O s
155 -1.592487 6 C s 72 1.545759 3 C s
130 -1.356159 5 C s 39 1.086798 2 C s
159 -1.040487 6 C s 300 -0.846471 11 O s
Vector 243 Occ=0.000000D+00 E= 3.012227D+00
MO Center= -3.7D-01, 8.3D-01, 5.9D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.171067 8 N s 101 -0.852988 4 C s
125 0.833282 5 C pz 213 0.784703 8 N s
86 -0.748331 3 C dyz 96 -0.721696 4 C pz
72 -0.642819 3 C s 275 -0.642720 10 O s
46 -0.625656 2 C pz 67 0.627993 3 C pz
Vector 244 Occ=0.000000D+00 E= 3.036180D+00
MO Center= -3.1D-01, 8.1D-01, 4.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.551644 5 C s 217 -1.502696 8 N s
72 1.478779 3 C s 213 -1.418710 8 N s
157 -1.109968 6 C py 101 1.088325 4 C s
246 0.990569 9 O s 127 -0.948658 5 C px
132 -0.941600 5 C py 130 -0.934058 5 C s
Vector 245 Occ=0.000000D+00 E= 3.088125D+00
MO Center= -1.2D+00, 7.5D-01, 1.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.868398 1 O s 300 6.014851 11 O s
126 4.703582 5 C s 157 -3.931807 6 C py
14 -3.527242 1 O s 101 -3.374453 4 C s
213 -3.360109 8 N s 43 3.157162 2 C s
127 -3.145712 5 C px 155 -2.955019 6 C s
Vector 246 Occ=0.000000D+00 E= 3.148173D+00
MO Center= 9.2D-01, -1.3D+00, -2.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.944752 8 N s 246 -7.948054 9 O s
242 7.778744 9 O s 271 4.921209 10 O s
275 -4.240103 10 O s 161 3.395023 6 C py
155 3.057169 6 C s 160 -2.779457 6 C px
351 -2.368709 15 H s 157 2.338670 6 C py
Vector 247 Occ=0.000000D+00 E= 3.165420D+00
MO Center= -3.8D-01, 1.1D+00, 7.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 2.912431 11 O s 246 -2.757287 9 O s
217 2.549584 8 N s 68 -2.245072 3 C s
155 -1.992054 6 C s 242 1.959414 9 O s
10 1.902601 1 O s 97 -1.560730 4 C s
40 1.400039 2 C px 218 1.303033 8 N px
Vector 248 Occ=0.000000D+00 E= 3.171769D+00
MO Center= 6.2D-01, -6.2D-01, -6.7D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.100530 10 O s 246 -7.995741 9 O s
97 7.912334 4 C s 271 -6.900787 10 O s
300 -6.916986 11 O s 242 6.563452 9 O s
184 -5.871704 7 C s 155 5.841714 6 C s
68 -5.429087 3 C s 218 4.484784 8 N px
Vector 249 Occ=0.000000D+00 E= 3.179486D+00
MO Center= 1.3D-01, -3.3D-01, 1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.253771 7 C s 275 8.576896 10 O s
300 8.339227 11 O s 68 8.198551 3 C s
97 -7.749932 4 C s 271 -7.385301 10 O s
155 -6.924112 6 C s 10 -5.275429 1 O s
72 -4.845813 3 C s 246 -4.739636 9 O s
Vector 250 Occ=0.000000D+00 E= 3.213774D+00
MO Center= -1.8D-01, 5.6D-01, -5.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.964084 9 O s 242 -5.455239 9 O s
10 4.798021 1 O s 300 3.480778 11 O s
275 -3.434892 10 O s 217 -3.373793 8 N s
218 -3.169723 8 N px 126 3.028571 5 C s
43 2.658470 2 C s 341 -2.358757 14 H s
Vector 251 Occ=0.000000D+00 E= 3.215378D+00
MO Center= -5.8D-01, 6.2D-01, 9.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.532407 10 O s 246 -3.954332 9 O s
126 -2.539498 5 C s 300 -2.503531 11 O s
218 2.469994 8 N px 271 -2.384046 10 O s
242 2.276658 9 O s 220 -1.711005 8 N pz
127 1.666034 5 C px 72 -1.558085 3 C s
Vector 252 Occ=0.000000D+00 E= 3.242666D+00
MO Center= -4.6D-01, 2.6D-01, 7.5D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.546862 3 C s 130 -6.023652 5 C s
102 5.028696 4 C px 73 4.102349 3 C px
132 -4.043220 5 C py 43 3.453398 2 C s
103 -3.006800 4 C py 44 -2.683022 2 C px
159 -2.373507 6 C s 14 -2.158852 1 O s
Vector 253 Occ=0.000000D+00 E= 3.243502D+00
MO Center= -3.8D-01, 1.0D+00, 6.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.108798 3 C s 184 1.987547 7 C s
97 -1.667476 4 C s 130 -1.486395 5 C s
155 -1.455402 6 C s 43 1.368084 2 C s
102 1.258512 4 C px 103 -1.250076 4 C py
73 1.221585 3 C px 101 -1.118554 4 C s
Vector 254 Occ=0.000000D+00 E= 3.258281D+00
MO Center= 1.4D-01, 8.0D-01, 3.4D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.899970 3 C s 300 4.117628 11 O s
101 3.907862 4 C s 97 -3.614692 4 C s
155 -3.604653 6 C s 43 -3.400430 2 C s
184 2.945770 7 C s 40 -2.872714 2 C px
103 2.707968 4 C py 74 -2.475238 3 C py
Vector 255 Occ=0.000000D+00 E= 3.269078D+00
MO Center= -2.1D-01, 6.7D-01, 3.3D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.808303 6 C s 97 -2.002432 4 C s
184 1.786963 7 C s 242 1.785154 9 O s
68 -1.144507 3 C s 128 1.131979 5 C py
72 1.071223 3 C s 213 -1.061603 8 N s
41 0.984042 2 C py 331 0.875971 13 H s
Vector 256 Occ=0.000000D+00 E= 3.292531D+00
MO Center= -4.6D-01, 5.7D-01, 8.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.090052 4 C s 155 -4.640818 6 C s
101 -4.319036 4 C s 217 4.188781 8 N s
68 3.163832 3 C s 184 -3.177409 7 C s
275 -3.096250 10 O s 43 2.965946 2 C s
72 -2.936868 3 C s 271 2.706608 10 O s
Vector 257 Occ=0.000000D+00 E= 3.296396D+00
MO Center= -4.2D-01, 1.3D+00, 6.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.523630 7 C s 10 -5.527816 1 O s
40 -4.019707 2 C px 39 -3.893641 2 C s
97 -3.869420 4 C s 217 -3.151077 8 N s
300 -3.005644 11 O s 331 2.842320 13 H s
128 2.595436 5 C py 242 -2.512046 9 O s
Vector 258 Occ=0.000000D+00 E= 3.312169D+00
MO Center= -7.3D-01, 4.8D-01, 1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.771559 3 C s 97 -4.588859 4 C s
101 4.345257 4 C s 126 4.155006 5 C s
155 4.089593 6 C s 184 -3.981170 7 C s
99 3.719063 4 C py 132 -3.559556 5 C py
130 -3.446232 5 C s 300 2.706579 11 O s
Vector 259 Occ=0.000000D+00 E= 3.328155D+00
MO Center= -4.2D-01, 7.8D-01, 6.3D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.381475 2 C s 10 2.366629 1 O s
40 2.273270 2 C px 72 2.273567 3 C s
157 -2.247053 6 C py 271 2.139681 10 O s
214 1.863748 8 N px 127 -1.777701 5 C px
130 -1.762128 5 C s 156 -1.615549 6 C px
Vector 260 Occ=0.000000D+00 E= 3.356139D+00
MO Center= -9.9D-01, 1.1D+00, 1.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.202442 2 C s 184 -5.170864 7 C s
10 4.376220 1 O s 126 -4.275934 5 C s
186 -3.566973 7 C py 155 3.323660 6 C s
351 -3.078677 15 H s 72 -2.927488 3 C s
157 2.715992 6 C py 40 2.562727 2 C px
Vector 261 Occ=0.000000D+00 E= 3.383234D+00
MO Center= -1.8D-01, 7.2D-01, 4.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.909738 3 C s 101 7.942802 4 C s
130 -6.250067 5 C s 43 -5.156471 2 C s
132 -5.025085 5 C py 159 -4.438237 6 C s
45 -3.925289 2 C py 160 -3.346783 6 C px
189 3.338608 7 C px 188 -3.321172 7 C s
Vector 262 Occ=0.000000D+00 E= 3.398461D+00
MO Center= 1.3D-01, 3.0D-01, -1.1D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.447370 5 C s 39 -5.081647 2 C s
72 -4.306500 3 C s 217 -4.122082 8 N s
68 4.023868 3 C s 97 -4.029591 4 C s
186 3.433399 7 C py 130 3.279854 5 C s
157 -3.288030 6 C py 132 3.243275 5 C py
Vector 263 Occ=0.000000D+00 E= 3.428963D+00
MO Center= -6.8D-01, 6.3D-01, 8.9D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.586609 2 C s 127 6.013731 5 C px
155 5.934592 6 C s 68 -5.395458 3 C s
184 -5.200286 7 C s 97 4.531214 4 C s
157 3.941865 6 C py 300 -3.732641 11 O s
126 -3.253616 5 C s 156 -3.182899 6 C px
Vector 264 Occ=0.000000D+00 E= 3.450790D+00
MO Center= -1.3D-01, 1.1D+00, 4.3D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.004048 4 C s 115 -0.949185 4 C dyz
68 -0.883103 3 C s 144 -0.849818 5 C dyz
84 -0.837134 3 C dxz 100 0.816148 4 C pz
109 0.803661 4 C dyz 78 0.774827 3 C dxz
138 0.769918 5 C dyz 202 0.756662 7 C dyz
Vector 265 Occ=0.000000D+00 E= 3.468361D+00
MO Center= -5.7D-01, 5.9D-01, 9.4D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -4.711875 4 C s 68 4.348123 3 C s
155 -3.991957 6 C s 184 3.899414 7 C s
126 3.873606 5 C s 39 -3.766312 2 C s
127 -2.990483 5 C px 217 -2.669858 8 N s
99 2.578314 4 C py 271 -2.404393 10 O s
Vector 266 Occ=0.000000D+00 E= 3.476254D+00
MO Center= -3.3D-01, 7.4D-01, 5.9D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.280719 2 C s 184 -3.025946 7 C s
101 2.014100 4 C s 72 1.948269 3 C s
68 -1.701471 3 C s 155 1.611857 6 C s
10 -1.514273 1 O s 300 -1.491160 11 O s
271 1.433542 10 O s 242 -1.305416 9 O s
Vector 267 Occ=0.000000D+00 E= 3.484530D+00
MO Center= -2.3D-01, 6.4D-01, 2.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.107592 3 C s 97 -11.058049 4 C s
39 -10.866440 2 C s 126 10.314082 5 C s
155 -8.940662 6 C s 184 7.589397 7 C s
40 -5.051055 2 C px 70 -4.980737 3 C py
99 4.322951 4 C py 186 4.173499 7 C py
Vector 268 Occ=0.000000D+00 E= 3.490859D+00
MO Center= -6.0D-01, 6.2D-01, 9.6D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.934382 2 C s 68 -4.602584 3 C s
184 -3.978845 7 C s 97 3.879527 4 C s
155 3.157417 6 C s 126 -2.982022 5 C s
40 2.428165 2 C px 70 2.142020 3 C py
186 -1.713625 7 C py 10 1.656474 1 O s
Vector 269 Occ=0.000000D+00 E= 3.503739D+00
MO Center= -4.3D-01, 6.2D-01, 6.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.368618 2 C s 68 -14.619703 3 C s
126 -12.628409 5 C s 184 -11.819323 7 C s
97 11.695797 4 C s 155 11.262820 6 C s
186 -6.261546 7 C py 40 6.160866 2 C px
70 5.991394 3 C py 157 4.841635 6 C py
Vector 270 Occ=0.000000D+00 E= 3.565451D+00
MO Center= -1.8D-01, 7.1D-01, 3.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.291745 2 C s 68 -4.610850 3 C s
184 -2.749741 7 C s 70 2.650141 3 C py
40 2.590549 2 C px 72 2.461487 3 C s
128 2.306558 5 C py 93 -2.043012 4 C s
141 -2.006416 5 C dxy 102 1.737155 4 C px
Vector 271 Occ=0.000000D+00 E= 3.599373D+00
MO Center= -3.4D-01, 6.3D-01, 6.5D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.391227 5 C s 97 -4.782316 4 C s
155 -3.963474 6 C s 157 -2.187304 6 C py
68 2.151711 3 C s 186 2.111635 7 C py
198 -2.023126 7 C dxx 127 -1.789763 5 C px
142 -1.725185 5 C dxz 56 1.714728 2 C dyy
Vector 272 Occ=0.000000D+00 E= 3.615110D+00
MO Center= -4.4D-01, 1.1D+00, 7.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.524496 5 C s 155 -4.351602 6 C s
184 3.894014 7 C s 97 -3.476858 4 C s
39 -2.889210 2 C s 68 2.645081 3 C s
127 -2.099410 5 C px 331 2.002432 13 H s
99 1.987828 4 C py 341 -1.882957 14 H s
Vector 273 Occ=0.000000D+00 E= 3.629734D+00
MO Center= -4.1D-01, 6.6D-01, 8.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.363468 6 C s 126 -3.563380 5 C s
184 -3.569597 7 C s 156 -3.463877 6 C px
185 -3.405094 7 C px 331 -3.145904 13 H s
114 -3.061095 4 C dyy 85 2.996437 3 C dyy
341 2.723073 14 H s 97 2.453329 4 C s
Vector 274 Occ=0.000000D+00 E= 3.641289D+00
MO Center= -3.8D-01, 1.4D+00, 6.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.568542 6 C s 184 -6.524748 7 C s
126 -5.997796 5 C s 97 5.855251 4 C s
99 -4.718477 4 C py 39 4.506686 2 C s
40 4.300961 2 C px 68 -4.269194 3 C s
127 4.108468 5 C px 70 3.983344 3 C py
Vector 275 Occ=0.000000D+00 E= 3.684816D+00
MO Center= -6.3D-01, 5.8D-01, 1.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.719796 5 C s 157 -5.414056 6 C py
127 -4.870897 5 C px 97 -4.122826 4 C s
155 -3.927227 6 C s 300 3.155390 11 O s
54 -3.072006 2 C dxy 217 -2.592956 8 N s
213 -2.378436 8 N s 141 2.322165 5 C dxy
Vector 276 Occ=0.000000D+00 E= 3.695892D+00
MO Center= -1.2D+00, 1.4D+00, 1.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.863975 6 C s 127 1.219279 5 C px
126 -1.051201 5 C s 54 0.934921 2 C dxy
326 0.921226 12 H pz 184 -0.906176 7 C s
300 -0.895154 11 O s 160 -0.838832 6 C px
57 0.822867 2 C dyz 97 0.817853 4 C s
Vector 277 Occ=0.000000D+00 E= 3.741567D+00
MO Center= 3.9D-01, 1.2D+00, -1.6D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.628658 6 C s 39 1.381844 2 C s
184 -1.347234 7 C s 144 1.333189 5 C dyz
57 -1.267954 2 C dyz 126 -1.271819 5 C s
68 -1.179569 3 C s 97 1.058291 4 C s
275 -1.005126 10 O s 171 0.969037 6 C dxz
Vector 278 Occ=0.000000D+00 E= 3.747653D+00
MO Center= 2.3D-01, -3.2D-01, -3.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.347117 3 C s 102 3.024315 4 C px
54 -2.742944 2 C dxy 132 -2.457416 5 C py
130 -2.255707 5 C s 69 -2.030241 3 C px
41 -1.833827 2 C py 111 1.775647 4 C dxx
43 1.746478 2 C s 218 -1.722777 8 N px
Vector 279 Occ=0.000000D+00 E= 3.824722D+00
MO Center= -1.9D-01, 3.8D-01, 2.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.299733 6 C s 126 -15.998796 5 C s
39 15.764199 2 C s 184 -15.323130 7 C s
97 13.384139 4 C s 68 -13.189042 3 C s
40 5.752729 2 C px 70 5.369393 3 C py
99 -5.362742 4 C py 127 5.157839 5 C px
Vector 280 Occ=0.000000D+00 E= 3.839476D+00
MO Center= -3.5D-01, 2.6D+00, 7.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -0.820922 10 O s 346 0.820458 14 H pz
126 -0.806181 5 C s 336 0.777915 13 H pz
155 0.771254 6 C s 39 0.753291 2 C s
349 -0.682276 14 H pz 68 -0.648223 3 C s
339 -0.640959 13 H pz 184 -0.604326 7 C s
Vector 281 Occ=0.000000D+00 E= 3.850487D+00
MO Center= -2.4D-02, 4.8D-01, 1.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -12.900691 6 C s 126 12.768633 5 C s
39 -11.423892 2 C s 184 10.695915 7 C s
68 10.517200 3 C s 97 -10.107404 4 C s
127 -6.313903 5 C px 157 -5.548912 6 C py
112 -5.052503 4 C dxy 40 -4.852105 2 C px
Vector 282 Occ=0.000000D+00 E= 3.886309D+00
MO Center= -7.6D-01, 2.0D+00, 1.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.876949 2 C s 101 -0.875093 4 C s
336 0.795760 13 H pz 86 0.763297 3 C dyz
155 -0.759048 6 C s 339 -0.742783 13 H pz
346 -0.657365 14 H pz 349 0.626403 14 H pz
126 0.604714 5 C s 80 -0.580241 3 C dyz
Vector 283 Occ=0.000000D+00 E= 3.900162D+00
MO Center= -2.3D-01, 3.9D-01, 5.3D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.655098 5 C s 83 -2.918179 3 C dxy
101 -2.802835 4 C s 112 -2.589446 4 C dxy
155 -2.577818 6 C s 39 -2.465117 2 C s
43 2.238924 2 C s 199 2.034398 7 C dxy
300 1.879006 11 O s 72 -1.869019 3 C s
Vector 284 Occ=0.000000D+00 E= 3.907658D+00
MO Center= -1.3D-01, 6.0D-01, 6.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.509459 4 C s 43 -2.922806 2 C s
83 2.559700 3 C dxy 72 1.998633 3 C s
126 -2.005148 5 C s 112 1.946855 4 C dxy
199 -1.932828 7 C dxy 45 -1.681348 2 C py
300 -1.602293 11 O s 155 1.513261 6 C s
Vector 285 Occ=0.000000D+00 E= 3.916026D+00
MO Center= -1.7D+00, 1.2D+00, 2.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.686373 3 C s 101 5.977671 4 C s
130 -5.317541 5 C s 132 -3.852130 5 C py
43 -3.642299 2 C s 159 -3.569284 6 C s
184 3.176190 7 C s 10 -2.576034 1 O s
188 -2.498108 7 C s 68 -2.467955 3 C s
Vector 286 Occ=0.000000D+00 E= 3.961115D+00
MO Center= -1.0D+00, 9.3D-01, 1.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.891111 3 C s 184 5.556142 7 C s
39 -5.067225 2 C s 97 -4.527237 4 C s
155 -4.426192 6 C s 64 -4.217607 3 C s
331 3.495418 13 H s 82 -2.880895 3 C dxx
70 -2.789468 3 C py 85 -2.715218 3 C dyy
Vector 287 Occ=0.000000D+00 E= 3.975138D+00
MO Center= -4.4D-01, 9.3D-01, 7.5D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.345258 7 C s 97 -4.477598 4 C s
341 -3.483619 14 H s 180 -3.323936 7 C s
351 3.071908 15 H s 155 -2.864469 6 C s
112 2.841865 4 C dxy 93 2.799878 4 C s
114 2.660447 4 C dyy 201 -2.643112 7 C dyy
Vector 288 Occ=0.000000D+00 E= 4.013160D+00
MO Center= -3.2D-01, 8.9D-01, 6.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.036457 5 C s 155 -6.853761 6 C s
72 3.464520 3 C s 83 3.399869 3 C dxy
97 -3.397641 4 C s 68 2.955196 3 C s
331 2.888608 13 H s 157 -2.561667 6 C py
53 2.277921 2 C dxx 127 -2.230992 5 C px
Vector 289 Occ=0.000000D+00 E= 4.036842D+00
MO Center= -2.4D-01, 6.7D-01, 4.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.243532 4 C s 68 -6.030185 3 C s
126 -4.819537 5 C s 43 4.674315 2 C s
351 4.024142 15 H s 341 3.825990 14 H s
101 -3.608837 4 C s 114 -3.512255 4 C dyy
331 -3.465481 13 H s 199 -3.431153 7 C dxy
Vector 290 Occ=0.000000D+00 E= 4.073257D+00
MO Center= -1.2D+00, 6.5D-01, 1.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -4.536750 4 C s 43 4.489602 2 C s
73 3.359249 3 C px 155 3.231038 6 C s
39 -2.381567 2 C s 45 2.209241 2 C py
102 2.030507 4 C px 130 -1.713030 5 C s
184 1.687298 7 C s 170 -1.671501 6 C dxy
Vector 291 Occ=0.000000D+00 E= 4.118487D+00
MO Center= -3.4D-01, 1.2D+00, 6.8D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -8.737539 3 C s 39 8.322637 2 C s
184 -3.704023 7 C s 35 -3.103198 2 C s
72 2.994659 3 C s 40 2.838485 2 C px
97 2.394287 4 C s 83 2.285924 3 C dxy
56 -2.143545 2 C dyy 70 2.094097 3 C py
Vector 292 Occ=0.000000D+00 E= 4.144123D+00
MO Center= 8.1D-01, 9.0D-01, -7.1D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.858545 3 C s 130 -4.972269 5 C s
102 4.794797 4 C px 68 4.459970 3 C s
43 4.287412 2 C s 73 3.659137 3 C px
97 -3.249049 4 C s 132 -2.970362 5 C py
101 -2.914209 4 C s 70 -2.836496 3 C py
Vector 293 Occ=0.000000D+00 E= 4.149011D+00
MO Center= 2.0D-01, 1.0D+00, -1.1D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -7.284804 4 C s 68 6.970085 3 C s
101 -5.761545 4 C s 43 5.051630 2 C s
39 -4.591114 2 C s 184 4.509220 7 C s
64 -4.399017 3 C s 93 3.792966 4 C s
126 3.685016 5 C s 180 -3.670087 7 C s
Vector 294 Occ=0.000000D+00 E= 4.190771D+00
MO Center= -2.4D-01, 5.6D-01, 5.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.795171 4 C s 43 6.097115 2 C s
101 -5.960568 4 C s 112 5.064241 4 C dxy
126 -4.678370 5 C s 155 -3.938648 6 C s
184 3.778470 7 C s 341 -3.796870 14 H s
73 3.692243 3 C px 83 3.567435 3 C dxy
Vector 295 Occ=0.000000D+00 E= 4.209770D+00
MO Center= -9.3D-01, 2.0D+00, 1.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -6.399903 6 C s 98 6.112788 4 C px
69 5.468125 3 C px 97 -5.062337 4 C s
128 -4.697717 5 C py 68 4.374742 3 C s
10 -3.368361 1 O s 126 3.050704 5 C s
72 2.832878 3 C s 101 2.766547 4 C s
Vector 296 Occ=0.000000D+00 E= 4.227394D+00
MO Center= -6.9D-01, 1.3D+00, 1.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.778152 7 C s 41 5.271420 2 C py
69 4.276074 3 C px 98 3.888558 4 C px
300 3.047293 11 O s 39 -2.927124 2 C s
127 -2.789511 5 C px 186 2.525829 7 C py
155 -2.205719 6 C s 185 -2.181441 7 C px
Vector 297 Occ=0.000000D+00 E= 4.299129D+00
MO Center= -6.6D-02, -1.5D-01, 1.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.556981 2 C dyy 127 3.476604 5 C px
97 2.911110 4 C s 156 -2.909015 6 C px
199 2.551364 7 C dxy 126 -2.235057 5 C s
155 2.172359 6 C s 35 2.132698 2 C s
39 -2.107709 2 C s 198 -2.114397 7 C dxx
Vector 298 Occ=0.000000D+00 E= 4.391269D+00
MO Center= -4.6D-01, -6.6D-01, 7.5D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 7.942279 6 C px 185 7.668229 7 C px
128 6.946846 5 C py 41 -6.466575 2 C py
72 5.201952 3 C s 130 -4.253042 5 C s
155 -4.042908 6 C s 69 -4.012383 3 C px
98 -3.802879 4 C px 102 3.531885 4 C px
Vector 299 Occ=0.000000D+00 E= 4.485795D+00
MO Center= -1.8D-01, 5.6D-01, 2.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 -6.675849 5 C dyy 170 6.598811 6 C dxy
56 6.488081 2 C dyy 199 5.786516 7 C dxy
126 5.737322 5 C s 64 -5.613747 3 C s
93 5.635954 4 C s 169 5.500367 6 C dxx
39 -5.302693 2 C s 111 5.282090 4 C dxx
Vector 300 Occ=0.000000D+00 E= 4.542581D+00
MO Center= -3.8D-01, 3.9D-01, 5.8D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.231973 7 C s 331 4.458875 13 H s
199 4.390426 7 C dxy 351 -4.349983 15 H s
39 -3.701353 2 C s 126 3.597041 5 C s
97 -3.065213 4 C s 170 3.048072 6 C dxy
85 -2.796288 3 C dyy 83 2.781861 3 C dxy
Vector 301 Occ=0.000000D+00 E= 4.625461D+00
MO Center= 4.2D-01, -2.8D-01, -6.4D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.344628 4 C dxy 97 3.313734 4 C s
213 2.892487 8 N s 341 -2.289819 14 H s
169 -2.230980 6 C dxx 143 2.205208 5 C dyy
180 2.192495 7 C s 184 -2.198207 7 C s
198 1.976590 7 C dxx 73 -1.678537 3 C px
Vector 302 Occ=0.000000D+00 E= 4.694896D+00
MO Center= -6.9D-02, 4.1D-01, 6.0D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.195866 4 C s 184 -3.359008 7 C s
68 -3.255817 3 C s 127 3.234137 5 C px
341 -3.162187 14 H s 331 2.806764 13 H s
112 2.746444 4 C dxy 155 2.690622 6 C s
114 2.635856 4 C dyy 40 2.621735 2 C px
Vector 303 Occ=0.000000D+00 E= 4.758833D+00
MO Center= 3.5D-01, -7.2D-01, -5.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -4.037596 8 N s 126 3.921338 5 C s
184 3.717656 7 C s 157 -3.020091 6 C py
97 -2.603470 4 C s 39 -2.377273 2 C s
186 1.947259 7 C py 68 1.934023 3 C s
127 -1.905993 5 C px 199 1.679274 7 C dxy
Vector 304 Occ=0.000000D+00 E= 4.783487D+00
MO Center= 9.0D-01, -1.7D+00, -1.4D-01, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.081960 7 C s 156 3.063597 6 C px
126 -2.374381 5 C s 128 1.901772 5 C py
39 -1.795336 2 C s 185 1.774949 7 C px
225 1.621843 8 N dyz 231 -1.526032 8 N dyz
40 -1.311532 2 C px 157 1.223883 6 C py
Vector 305 Occ=0.000000D+00 E= 4.817983D+00
MO Center= -1.3D-02, 1.5D-01, 3.3D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 3.140115 7 C dxy 43 2.910123 2 C s
170 2.766305 6 C dxy 102 2.540803 4 C px
72 2.222393 3 C s 351 -1.946496 15 H s
68 1.921083 3 C s 101 -1.813186 4 C s
112 -1.750664 4 C dxy 143 -1.750427 5 C dyy
Vector 306 Occ=0.000000D+00 E= 4.883084D+00
MO Center= 1.2D-01, -1.4D-01, -1.4D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.227061 3 C s 126 1.157908 5 C s
155 -0.940637 6 C s 299 0.931004 11 O pz
130 -0.923770 5 C s 9 0.895879 1 O pz
133 -0.859953 5 C pz 102 0.849403 4 C px
68 0.783306 3 C s 295 -0.746187 11 O pz
Vector 307 Occ=0.000000D+00 E= 4.912953D+00
MO Center= -1.6D+00, 2.0D-01, 2.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -1.324550 3 C s 9 1.290181 1 O pz
275 1.288667 10 O s 246 -1.129738 9 O s
218 1.097030 8 N px 5 -1.023741 1 O pz
46 -0.991624 2 C pz 13 -0.936317 1 O pz
132 0.922254 5 C py 102 -0.907576 4 C px
Vector 308 Occ=0.000000D+00 E= 4.921859D+00
MO Center= 4.7D-01, -2.3D+00, 3.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.042553 3 C s 217 2.877134 8 N s
130 -2.523473 5 C s 132 -2.203534 5 C py
161 2.010159 6 C py 102 1.946344 4 C px
73 1.655069 3 C px 159 -1.493264 6 C s
213 -1.310251 8 N s 190 -1.250146 7 C py
Vector 309 Occ=0.000000D+00 E= 4.927185D+00
MO Center= 1.8D+00, -1.3D+00, -5.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.500755 3 C s 246 -2.395209 9 O s
160 -2.186778 6 C px 217 2.193038 8 N s
130 -2.160792 5 C s 218 2.086099 8 N px
189 1.512024 7 C px 159 -1.463158 6 C s
184 1.385265 7 C s 156 1.254610 6 C px
Vector 310 Occ=0.000000D+00 E= 4.949301D+00
MO Center= 1.3D+00, -1.2D+00, -3.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.992353 3 C s 101 3.150156 4 C s
130 -2.374147 5 C s 275 -2.174600 10 O s
43 -2.111343 2 C s 132 -1.893032 5 C py
45 -1.850047 2 C py 159 -1.833935 6 C s
97 1.795335 4 C s 246 1.640631 9 O s
Vector 311 Occ=0.000000D+00 E= 4.983625D+00
MO Center= -9.3D-01, -1.3D-01, 1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.163515 2 C s 54 1.787482 2 C dxy
101 -1.746267 4 C s 64 -1.583425 3 C s
73 1.470846 3 C px 102 1.477080 4 C px
190 -1.407964 7 C py 182 1.396827 7 C py
85 -1.342276 3 C dyy 37 1.312388 2 C py
Vector 312 Occ=0.000000D+00 E= 5.011947D+00
MO Center= 6.7D-01, -6.3D-01, -9.5D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -3.281918 8 N s 170 3.216026 6 C dxy
83 -2.307267 3 C dxy 199 2.088727 7 C dxy
213 1.892295 8 N s 43 1.786758 2 C s
246 1.748230 9 O s 112 -1.705449 4 C dxy
157 1.713298 6 C py 275 1.631729 10 O s
Vector 313 Occ=0.000000D+00 E= 5.022024D+00
MO Center= -8.5D-02, 7.6D-01, 3.2D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.492680 3 C s 83 2.421497 3 C dxy
112 2.363138 4 C dxy 130 -2.018116 5 C s
184 -2.000320 7 C s 102 1.935132 4 C px
73 1.745335 3 C px 341 -1.724729 14 H s
331 1.706149 13 H s 132 -1.677050 5 C py
Vector 314 Occ=0.000000D+00 E= 5.145689D+00
MO Center= -1.0D-01, 6.3D-01, 1.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -3.160962 5 C dxy 170 3.121377 6 C dxy
124 2.992248 5 C py 213 -2.623849 8 N s
199 2.462668 7 C dxy 184 2.413698 7 C s
37 -2.318065 2 C py 54 -2.304416 2 C dxy
155 -2.305063 6 C s 126 2.287766 5 C s
Vector 315 Occ=0.000000D+00 E= 5.179176D+00
MO Center= 3.6D-01, -9.4D-01, -6.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.621414 8 N s 126 -4.976694 5 C s
184 -4.291838 7 C s 155 3.810991 6 C s
169 -3.539129 6 C dxx 151 -3.402828 6 C s
217 -3.411895 8 N s 157 3.328131 6 C py
97 3.111042 4 C s 170 -2.977563 6 C dxy
Vector 316 Occ=0.000000D+00 E= 5.353267D+00
MO Center= 1.1D+00, -1.9D+00, -2.2D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 -3.654558 6 C py 126 3.411993 5 C s
228 3.238604 8 N dxy 213 -2.999934 8 N s
155 -2.962116 6 C s 184 2.812402 7 C s
215 -2.763367 8 N py 156 1.957807 6 C px
127 -1.776207 5 C px 151 1.656534 6 C s
Vector 317 Occ=0.000000D+00 E= 5.399408D+00
MO Center= 8.1D-01, -1.7D+00, -9.4D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 2.879359 6 C dxy 184 -2.483741 7 C s
169 -2.266277 6 C dxx 101 -2.197626 4 C s
43 1.911718 2 C s 230 1.877869 8 N dyy
180 1.832534 7 C s 227 -1.753138 8 N dxx
228 1.749689 8 N dxy 127 1.729167 5 C px
Vector 318 Occ=0.000000D+00 E= 5.589250D+00
MO Center= -2.0D+00, 8.4D-01, 2.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.565360 7 C s 40 -2.166990 2 C px
53 -1.956292 2 C dxx 199 1.630475 7 C dxy
83 -1.576903 3 C dxy 8 1.512915 1 O py
39 -1.305596 2 C s 331 -1.265876 13 H s
68 1.202010 3 C s 186 1.122324 7 C py
Vector 319 Occ=0.000000D+00 E= 5.662506D+00
MO Center= 1.2D+00, 8.3D-01, -1.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.819845 6 C s 184 -5.854580 7 C s
126 -4.349170 5 C s 157 3.897115 6 C py
127 3.730854 5 C px 97 3.524205 4 C s
39 3.201725 2 C s 186 -3.133558 7 C py
68 -2.936060 3 C s 170 -2.619887 6 C dxy
Vector 320 Occ=0.000000D+00 E= 6.015202D+00
MO Center= -9.0D-01, 7.5D-01, 1.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.237041 3 C s 101 3.606218 4 C s
130 -2.843134 5 C s 43 -2.622683 2 C s
155 -2.253634 6 C s 132 -2.071965 5 C py
45 -1.921178 2 C py 127 -1.922361 5 C px
97 -1.848694 4 C s 213 -1.781142 8 N s
Vector 321 Occ=0.000000D+00 E= 6.081825D+00
MO Center= -2.7D-02, 6.0D-01, 7.4D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.223284 3 C s 97 -3.166255 4 C s
112 -3.084406 4 C dxy 83 -3.006038 3 C dxy
199 2.636404 7 C dxy 184 2.534363 7 C s
56 2.457386 2 C dyy 143 -2.364557 5 C dyy
170 2.355814 6 C dxy 155 -2.084838 6 C s
Vector 322 Occ=0.000000D+00 E= 6.108402D+00
MO Center= 1.1D+00, -1.7D+00, -1.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.731564 4 C s 170 -2.710758 6 C dxy
184 -2.520451 7 C s 143 2.444413 5 C dyy
126 -2.324424 5 C s 155 2.272335 6 C s
68 -2.057543 3 C s 39 1.989391 2 C s
213 -1.972226 8 N s 169 -1.928962 6 C dxx
Vector 323 Occ=0.000000D+00 E= 6.269759D+00
MO Center= 1.2D+00, -2.1D+00, -2.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 1.851413 8 N px 212 -1.386722 8 N pz
239 1.349739 9 O px 246 -1.324489 9 O s
275 1.296974 10 O s 258 1.257055 9 O dxz
228 -1.037838 8 N dxy 269 1.027029 10 O py
256 -0.984484 9 O dxx 214 0.964206 8 N px
Vector 324 Occ=0.000000D+00 E= 6.625020D+00
MO Center= 9.7D-01, -2.3D+00, -5.7D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 -1.247220 6 C py 184 1.209467 7 C s
213 -1.198204 8 N s 126 1.166740 5 C s
39 -1.033884 2 C s 217 -0.892002 8 N s
254 -0.867730 9 O dyz 281 -0.831363 10 O dxz
72 0.723485 3 C s 186 0.715305 7 C py
Vector 325 Occ=0.000000D+00 E= 6.661237D+00
MO Center= 1.3D+00, -2.1D+00, -3.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.554560 3 C s 130 -1.277389 5 C s
254 -1.252554 9 O dyz 156 1.136582 6 C px
126 -1.001285 5 C s 184 0.992286 7 C s
132 -0.895575 5 C py 102 0.873944 4 C px
251 -0.829798 9 O dxy 283 -0.793275 10 O dyz
Vector 326 Occ=0.000000D+00 E= 6.706061D+00
MO Center= 1.2D+00, -2.1D+00, -2.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.627521 8 N s 213 1.092648 8 N s
72 -1.046562 3 C s 157 1.040449 6 C py
155 -0.939033 6 C s 156 -0.930663 6 C px
161 0.758763 6 C py 253 -0.722214 9 O dyy
215 0.694145 8 N py 280 0.688458 10 O dxy
Vector 327 Occ=0.000000D+00 E= 6.721323D+00
MO Center= 1.1D+00, -2.2D+00, -1.3D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.438253 7 C s 39 -1.714857 2 C s
72 -1.259638 3 C s 214 -1.165422 8 N px
156 1.030730 6 C px 242 1.021313 9 O s
280 0.979890 10 O dxy 126 -0.962271 5 C s
186 0.942643 7 C py 271 -0.912230 10 O s
Vector 328 Occ=0.000000D+00 E= 6.735133D+00
MO Center= -1.2D+00, 6.7D-01, 1.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.566096 1 O dyz 312 1.146385 11 O dyz
28 -0.948867 1 O dyz 318 -0.695404 11 O dyz
72 0.444259 3 C s 217 0.385396 8 N s
57 0.347063 2 C dyz 102 0.345100 4 C px
130 -0.339984 5 C s 132 -0.314473 5 C py
Vector 329 Occ=0.000000D+00 E= 6.755621D+00
MO Center= 3.7D-01, 7.1D-01, -3.4D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
312 1.561159 11 O dyz 22 -1.172303 1 O dyz
318 -0.971666 11 O dyz 72 0.763289 3 C s
28 0.727359 1 O dyz 130 -0.562474 5 C s
144 0.496036 5 C dyz 132 -0.470712 5 C py
102 0.452300 4 C px 57 -0.396751 2 C dyz
Vector 330 Occ=0.000000D+00 E= 6.800083D+00
MO Center= -1.9D+00, 7.0D-01, 2.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.686948 1 O dxz 26 -1.115548 1 O dxz
310 -0.925562 11 O dxz 55 -0.618429 2 C dxz
316 0.611108 11 O dxz 142 0.341350 5 C dxz
184 0.284210 7 C s 13 -0.266667 1 O pz
18 0.229054 1 O dxx 23 -0.228404 1 O dzz
Vector 331 Occ=0.000000D+00 E= 6.816911D+00
MO Center= 1.2D+00, -2.0D+00, -1.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -0.951500 10 O dyz 39 0.925603 2 C s
170 -0.899998 6 C dxy 184 -0.776590 7 C s
280 -0.762827 10 O dxy 213 0.739739 8 N s
289 0.709539 10 O dyz 199 -0.624321 7 C dxy
250 -0.589678 9 O dxx 97 0.580959 4 C s
Vector 332 Occ=0.000000D+00 E= 6.821643D+00
MO Center= 1.0D+00, 4.7D-01, -1.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 1.608718 11 O dxz 316 -1.097170 11 O dxz
20 0.924305 1 O dxz 142 -0.751242 5 C dxz
26 -0.632332 1 O dxz 55 -0.418020 2 C dxz
170 0.417075 6 C dxy 173 -0.353106 6 C dyz
72 0.349498 3 C s 303 0.312007 11 O pz
Vector 333 Occ=0.000000D+00 E= 6.861516D+00
MO Center= 1.1D+00, -2.2D+00, -1.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -2.304642 6 C px 126 2.239410 5 C s
184 -1.996198 7 C s 128 -1.529233 5 C py
157 -1.488082 6 C py 185 -1.158512 7 C px
72 1.055279 3 C s 101 1.050729 4 C s
214 0.900836 8 N px 43 -0.702632 2 C s
Vector 334 Occ=0.000000D+00 E= 6.907870D+00
MO Center= 1.2D+00, -2.2D+00, -1.9D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.616234 7 C s 156 1.149046 6 C px
251 -1.025628 9 O dxy 281 -0.855138 10 O dxz
39 -0.744935 2 C s 254 0.708758 9 O dyz
257 0.708671 9 O dxy 128 0.682379 5 C py
185 0.668185 7 C px 287 0.571855 10 O dxz
Vector 335 Occ=0.000000D+00 E= 7.053047D+00
MO Center= 1.2D+00, -2.2D+00, -1.9D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.614427 8 N s 157 2.037682 6 C py
215 1.836827 8 N py 126 -1.163168 5 C s
184 -1.148180 7 C s 251 -1.144471 9 O dxy
257 1.073778 9 O dxy 186 -1.036924 7 C py
39 1.011259 2 C s 156 -0.946423 6 C px
Vector 336 Occ=0.000000D+00 E= 7.104813D+00
MO Center= -1.6D+00, 7.0D-01, 2.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.122330 1 O s 101 -2.708223 4 C s
72 -2.561157 3 C s 300 2.079674 11 O s
54 1.917312 2 C dxy 43 1.841766 2 C s
12 1.687523 1 O py 184 -1.668935 7 C s
130 1.499392 5 C s 321 -1.380661 12 H s
Vector 337 Occ=0.000000D+00 E= 7.160374D+00
MO Center= 7.7D-01, 6.8D-01, -9.5D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.396678 11 O s 155 -3.524050 6 C s
72 -3.115091 3 C s 184 2.763336 7 C s
10 -2.387101 1 O s 141 -2.189667 5 C dxy
130 2.050661 5 C s 132 2.051489 5 C py
302 2.005474 11 O py 98 1.818863 4 C px
Vector 338 Occ=0.000000D+00 E= 7.239685D+00
MO Center= -1.2D+00, 4.0D-01, 1.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.671858 1 O s 300 3.512195 11 O s
72 -3.411577 3 C s 130 2.394683 5 C s
40 2.341258 2 C px 101 -2.329385 4 C s
213 -2.181860 8 N s 127 -1.928475 5 C px
35 -1.911606 2 C s 132 1.784920 5 C py
Vector 339 Occ=0.000000D+00 E= 7.248724D+00
MO Center= 1.1D+00, -2.1D+00, -1.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -3.998237 10 O s 242 3.850550 9 O s
214 -2.794354 8 N px 216 1.913542 8 N pz
126 -1.808733 5 C s 273 -1.500560 10 O py
300 -1.386376 11 O s 215 -1.353939 8 N py
243 -1.304890 9 O px 156 1.141485 6 C px
Vector 340 Occ=0.000000D+00 E= 7.254330D+00
MO Center= 2.3D-01, 4.5D-01, -4.0D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 -4.483966 11 O s 10 4.249415 1 O s
68 -3.874160 3 C s 97 3.831614 4 C s
155 3.680313 6 C s 184 -3.569756 7 C s
39 2.388625 2 C s 35 -2.222495 2 C s
122 2.073736 5 C s 126 -2.073462 5 C s
Vector 341 Occ=0.000000D+00 E= 7.277511D+00
MO Center= 1.3D+00, -1.5D+00, -1.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.418541 11 O s 127 -3.791952 5 C px
97 -3.509329 4 C s 126 3.398442 5 C s
184 3.323106 7 C s 157 -3.150737 6 C py
217 -3.020960 8 N s 271 -2.892399 10 O s
242 -2.662448 9 O s 215 -2.428015 8 N py
Vector 342 Occ=0.000000D+00 E= 7.357993D+00
MO Center= -1.8D+00, 7.0D-01, 2.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.175411 1 O px 40 1.934800 2 C px
68 -1.896289 3 C s 127 -1.806099 5 C px
53 -1.689788 2 C dxx 10 1.555446 1 O s
43 -1.522931 2 C s 101 1.478284 4 C s
14 1.418190 1 O s 126 1.402574 5 C s
Vector 343 Occ=0.000000D+00 E= 7.375901D+00
MO Center= 1.0D+00, 5.7D-01, -1.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.255520 4 C s 68 -2.533144 3 C s
72 -2.529033 3 C s 127 2.264718 5 C px
130 2.133246 5 C s 43 -2.102850 2 C s
102 -2.079482 4 C px 301 2.088581 11 O px
184 -2.002024 7 C s 73 -1.784078 3 C px
Vector 344 Occ=0.000000D+00 E= 8.475494D+00
MO Center= -4.9D-01, 1.1D+00, 7.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.840461 3 C s 39 3.379158 2 C s
93 3.298351 4 C s 180 2.934907 7 C s
122 2.646834 5 C s 35 2.451289 2 C s
217 -2.453614 8 N s 97 2.397324 4 C s
126 2.381697 5 C s 155 2.367789 6 C s
Vector 345 Occ=0.000000D+00 E= 8.582498D+00
MO Center= -4.3D-01, 7.8D-01, 7.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.190214 2 C s 126 -4.062807 5 C s
93 -3.527653 4 C s 180 3.508799 7 C s
35 3.337089 2 C s 122 -3.218690 5 C s
52 -1.754464 2 C dzz 47 -1.743301 2 C dxx
140 1.749965 5 C dxx 50 -1.722334 2 C dyy
Vector 346 Occ=0.000000D+00 E= 8.588573D+00
MO Center= -2.9D-01, 5.6D-01, 4.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.087450 6 C s 155 3.901704 6 C s
64 -3.577442 3 C s 217 -2.922368 8 N s
180 2.833779 7 C s 68 -2.670378 3 C s
122 2.199384 5 C s 168 -2.004996 6 C dzz
163 -1.981321 6 C dxx 166 -1.983030 6 C dyy
Vector 347 Occ=0.000000D+00 E= 8.788270D+00
MO Center= -4.2D-01, 7.4D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.398937 5 C s 39 5.615133 2 C s
155 -4.548493 6 C s 68 -3.601229 3 C s
35 3.178147 2 C s 122 2.905584 5 C s
151 -2.272013 6 C s 97 -2.204357 4 C s
53 -2.179878 2 C dxx 64 -2.119841 3 C s
Vector 348 Occ=0.000000D+00 E= 8.805957D+00
MO Center= -4.1D-01, 8.6D-01, 6.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.684372 4 C s 184 5.356729 7 C s
68 -4.551111 3 C s 155 -4.078561 6 C s
180 3.134237 7 C s 93 3.090829 4 C s
43 2.626510 2 C s 64 -2.510153 3 C s
101 -2.359411 4 C s 151 -2.335412 6 C s
Vector 349 Occ=0.000000D+00 E= 8.929166D+00
MO Center= -4.6D-01, 6.9D-01, 7.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.714713 7 C s 39 7.545807 2 C s
155 7.523256 6 C s 126 -7.289862 5 C s
97 7.201124 4 C s 68 -7.053087 3 C s
180 -2.213534 7 C s 151 1.964388 6 C s
93 1.884095 4 C s 64 -1.851232 3 C s
Vector 350 Occ=0.000000D+00 E= 1.258620D+01
MO Center= 9.2D-01, -1.7D+00, -1.5D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.948915 8 N s 209 6.850161 8 N s
226 -3.236688 8 N dzz 221 -3.217434 8 N dxx
224 -3.229064 8 N dyy 227 -2.650139 8 N dxx
230 -2.622830 8 N dyy 232 -2.608212 8 N dzz
205 -1.849412 8 N s 217 -1.246737 8 N s
Vector 351 Occ=0.000000D+00 E= 1.759820D+01
MO Center= -2.0D+00, 1.2D-01, 2.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.558586 1 O s 10 5.824017 1 O s
18 -2.860203 1 O dxx 21 -2.846709 1 O dyy
23 -2.858788 1 O dzz 14 -2.596047 1 O s
267 -2.532278 10 O s 24 -2.412339 1 O dxx
29 -2.409336 1 O dzz 27 -2.387598 1 O dyy
Vector 352 Occ=0.000000D+00 E= 1.763325D+01
MO Center= 2.3D-01, -1.2D+00, -8.5D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.622769 8 N s 238 4.548958 9 O s
242 4.328973 9 O s 267 4.101683 10 O s
6 3.834178 1 O s 271 3.813060 10 O s
10 3.522807 1 O s 246 -3.501349 9 O s
72 3.469968 3 C s 275 -3.005725 10 O s
Vector 353 Occ=0.000000D+00 E= 1.765950D+01
MO Center= 2.1D+00, 2.6D-01, -2.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 6.900207 11 O s 300 6.711902 11 O s
217 4.268571 8 N s 126 3.620787 5 C s
155 -3.171999 6 C s 308 -3.053466 11 O dxx
313 -3.047832 11 O dzz 311 -3.027851 11 O dyy
97 -2.745936 4 C s 314 -2.610550 11 O dxx
Vector 354 Occ=0.000000D+00 E= 1.783033D+01
MO Center= 1.2D+00, -2.2D+00, -2.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.660013 9 O s 275 -6.624653 10 O s
242 -5.805941 9 O s 271 5.778630 10 O s
238 -5.253110 9 O s 267 5.209121 10 O s
218 -3.694762 8 N px 220 2.694756 8 N pz
250 2.358868 9 O dxx 253 2.351490 9 O dyy
Vector 355 Occ=0.000000D+00 E= 3.454966D+01
MO Center= -4.4D-01, 1.1D+00, 7.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.560944 4 C s 39 4.107605 2 C s
64 3.455431 3 C s 155 3.435712 6 C s
93 3.307610 4 C s 180 2.906955 7 C s
101 -2.814738 4 C s 43 2.671959 2 C s
217 -2.601788 8 N s 89 -2.521425 4 C s
Vector 356 Occ=0.000000D+00 E= 3.548482D+01
MO Center= -8.7D-01, 1.2D+00, 1.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.813128 3 C s 184 -5.589653 7 C s
97 -4.840441 4 C s 64 4.029337 3 C s
155 3.556338 6 C s 60 -3.352170 3 C s
43 -2.939305 2 C s 85 -2.807895 3 C dyy
180 -2.821458 7 C s 176 2.504764 7 C s
Vector 357 Occ=0.000000D+00 E= 3.564019D+01
MO Center= -7.2D-01, 1.2D+00, 1.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.994652 2 C s 97 -4.262471 4 C s
126 4.103016 5 C s 35 3.612189 2 C s
93 -3.289964 4 C s 31 -3.152251 2 C s
68 -2.995193 3 C s 53 -2.636440 2 C dxx
89 2.539334 4 C s 184 -2.312228 7 C s
Vector 358 Occ=0.000000D+00 E= 3.571459D+01
MO Center= 1.2D-01, 4.2D-01, -9.1D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.568075 5 C s 155 -5.382509 6 C s
180 -4.133530 7 C s 122 3.561453 5 C s
118 -3.083924 5 C s 93 2.790293 4 C s
176 2.606219 7 C s 143 -2.497931 5 C dyy
140 -2.436999 5 C dxx 145 -2.106682 5 C dzz
Vector 359 Occ=0.000000D+00 E= 3.588359D+01
MO Center= -2.5D-01, 2.1D-01, 3.6D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.301177 6 C s 39 -4.527671 2 C s
151 4.545647 6 C s 35 -3.334297 2 C s
147 -3.348974 6 C s 122 2.979339 5 C s
217 -2.895143 8 N s 172 -2.643192 6 C dyy
31 2.447257 2 C s 169 -2.186430 6 C dxx
Vector 360 Occ=0.000000D+00 E= 3.629631D+01
MO Center= -3.2D-01, 5.4D-01, 5.2D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.709448 6 C s 126 4.461920 5 C s
184 4.470098 7 C s 39 -3.729343 2 C s
97 -3.377884 4 C s 180 3.304055 7 C s
151 -3.166619 6 C s 122 2.920144 5 C s
68 2.850900 3 C s 93 -2.786210 4 C s
Vector 361 Occ=0.000000D+00 E= 5.061029D+01
MO Center= 9.2D-01, -1.7D+00, -1.5D-01, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.905982 8 N s 209 5.543711 8 N s
205 -4.501863 8 N s 230 -2.746031 8 N dyy
227 -2.715847 8 N dxx 232 -2.680593 8 N dzz
204 2.647922 8 N s 226 -2.656014 8 N dzz
221 -2.627610 8 N dxx 224 -2.631798 8 N dyy
Vector 362 Occ=0.000000D+00 E= 6.698078D+01
MO Center= 1.7D-01, -1.6D+00, -2.3D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.527399 8 N s 271 4.476963 10 O s
242 4.231221 9 O s 275 -3.680331 10 O s
246 -3.592495 9 O s 267 3.351853 10 O s
10 -3.228010 1 O s 238 3.104100 9 O s
72 2.911941 3 C s 263 -2.793733 10 O s
Vector 363 Occ=0.000000D+00 E= 6.713345D+01
MO Center= -1.8D+00, 2.9D-02, 2.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.851275 1 O s 217 4.891185 8 N s
6 4.449521 1 O s 2 -3.686810 1 O s
72 3.049015 3 C s 242 2.838131 9 O s
14 -2.813748 1 O s 246 -2.801771 9 O s
39 2.577470 2 C s 43 2.552428 2 C s
Vector 364 Occ=0.000000D+00 E= 6.736227D+01
MO Center= 2.0D+00, 7.5D-01, -2.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.456697 11 O s 296 5.029341 11 O s
126 4.540281 5 C s 292 -4.253820 11 O s
155 -3.994426 6 C s 97 -3.777714 4 C s
127 -3.186891 5 C px 68 3.114656 3 C s
184 2.920802 7 C s 304 -2.861818 11 O s
Vector 365 Occ=0.000000D+00 E= 6.773779D+01
MO Center= 1.1D+00, -2.2D+00, -1.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -7.576970 10 O s 246 7.458616 9 O s
271 6.071114 10 O s 242 -5.999301 9 O s
218 -4.220022 8 N px 267 3.655275 10 O s
238 -3.610879 9 O s 263 -3.139239 10 O s
234 3.101771 9 O s 220 3.081730 8 N pz
center of mass
--------------
x = 0.04157676 y = -0.10304607 z = -0.00542512
moments of inertia (a.u.)
------------------
1379.835413215177 452.713769000675 262.329870310142
452.713769000675 1615.491880483142 -54.530795795723
262.329870310142 -54.530795795723 2854.446431087855
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 -0.710585 -0.418998 -0.418998 0.127411
1 0 1 0 2.654809 1.664234 1.664234 -0.673659
1 0 0 1 0.159773 -0.017991 -0.017991 0.195755
2 2 0 0 -44.115589 -431.074865 -431.074865 818.034141
2 1 1 0 2.271425 115.734442 115.734442 -229.197458
2 1 0 1 0.855528 68.961266 68.961266 -137.067003
2 0 2 0 -43.962851 -371.567205 -371.567205 699.171559
2 0 1 1 0.451473 -13.881517 -13.881517 28.214508
2 0 0 2 -48.460874 -42.236863 -42.236863 36.012851
Line search:
step= 1.00 grad=-6.1D-07 hess= 3.6D-07 energy= -586.756001 mode=accept
new step= 1.00 predicted energy= -586.756001
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 12
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -3.17056662 0.72382416 0.44415825
2 C 6.0000 -1.81157862 0.78439705 0.26079070
3 C 6.0000 -1.10244085 1.99002424 0.16794012
4 C 6.0000 0.27649232 1.97875385 -0.01993118
5 C 6.0000 0.99535681 0.77986298 -0.13595018
6 C 6.0000 0.26257904 -0.42238084 -0.04048778
7 C 6.0000 -1.11773236 -0.41880698 0.16823518
8 N 7.0000 0.91545734 -1.74015132 -0.14801155
9 O 8.0000 1.96498198 -1.81224336 -0.79351923
10 O 8.0000 0.35147406 -2.69533531 0.40429899
11 O 8.0000 2.34782217 0.76650673 -0.29519455
12 H 1.0000 -3.52381404 1.62660022 0.49171671
13 H 1.0000 -1.62709274 2.94465835 0.24595006
14 H 1.0000 0.81874320 2.92517149 -0.07804165
15 H 1.0000 -1.63822820 -1.36995792 0.25645997
16 H 1.0000 2.66386272 1.68498267 -0.25794386
Atomic Mass
-----------
O 15.994910
C 12.000000
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 596.7931997659
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.1274109945 -0.6736588415 0.1957552581
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 369
number of shells: 151
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 18.0 434
C 0.70 49 15.0 434
N 0.65 49 16.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 764
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.73208E-07
Largest S eigenvalue : 8.23076E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
6.73D-07 1.74D-06 6.03D-06 8.23D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Time after variat. SCF: 4419.3
Time prior to 1st pass: 4419.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250574
Stack Space remaining (MW): 62.26 62256852
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -586.7560012062 -1.18D+03 9.89D-06 1.22D-06 4447.0
d= 0,ls=0.0,diis 2 -586.7559985621 2.64D-06 8.10D-06 2.74D-05 4475.6
d= 0,ls=0.0,diis 3 -586.7560013237 -2.76D-06 5.26D-07 5.97D-08 4504.7
d= 0,ls=0.0,diis 4 -586.7560013289 -5.20D-09 2.28D-07 1.34D-08 4533.8
Total DFT energy = -586.756001328910
One electron energy = -1984.782532670377
Coulomb energy = 876.184741670290
Exchange-Corr. energy = -74.951410094714
Nuclear repulsion energy = 596.793199765891
Numeric. integr. density = 79.999992837157
Total iterative time = 114.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.881141D+01
MO Center= 2.3D+00, 7.7D-01, -3.0D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.553295 11 O s 292 0.461799 11 O s
300 0.047607 11 O s 126 0.029646 5 C s
155 -0.026644 6 C s
Vector 2 Occ=2.000000D+00 E=-1.880715D+01
MO Center= -3.2D+00, 7.2D-01, 4.4D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.553288 1 O s 2 0.461856 1 O s
10 0.043437 1 O s
Vector 3 Occ=2.000000D+00 E=-1.878124D+01
MO Center= 2.0D+00, -1.8D+00, -7.9D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.553241 9 O s 234 0.461876 9 O s
246 -0.056288 9 O s 242 0.048614 9 O s
217 0.038793 8 N s
Vector 4 Occ=2.000000D+00 E=-1.878048D+01
MO Center= 3.5D-01, -2.7D+00, 4.0D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.553245 10 O s 263 0.461874 10 O s
275 -0.055579 10 O s 271 0.048400 10 O s
217 0.038264 8 N s 72 0.032260 3 C s
Vector 5 Occ=2.000000D+00 E=-1.420901D+01
MO Center= 9.2D-01, -1.7D+00, -1.5D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.559856 8 N s 205 0.455966 8 N s
213 0.054393 8 N s 209 0.027171 8 N s
Vector 6 Occ=2.000000D+00 E=-9.985043D+00
MO Center= 1.0D+00, 7.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565885 5 C s 118 0.450591 5 C s
126 0.056695 5 C s 122 0.041001 5 C s
Vector 7 Occ=2.000000D+00 E=-9.974094D+00
MO Center= -1.8D+00, 7.8D-01, 2.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565873 2 C s 31 0.450625 2 C s
39 0.070968 2 C s 35 0.037218 2 C s
53 -0.025406 2 C dxx
Vector 8 Occ=2.000000D+00 E=-9.959843D+00
MO Center= 2.6D-01, -4.2D-01, -4.0D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565846 6 C s 147 0.450451 6 C s
155 0.061864 6 C s 151 0.037799 6 C s
217 -0.030453 8 N s 172 -0.025766 6 C dyy
Vector 9 Occ=2.000000D+00 E=-9.926557D+00
MO Center= -1.1D+00, 2.0D+00, 1.6D-01, r^2= 6.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.560661 3 C s 60 0.446620 3 C s
88 0.075785 4 C s 89 0.060471 4 C s
68 0.043589 3 C s 64 0.043282 3 C s
155 0.028868 6 C s
Vector 10 Occ=2.000000D+00 E=-9.925064D+00
MO Center= 2.5D-01, 2.0D+00, -1.7D-02, r^2= 6.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.560671 4 C s 89 0.446615 4 C s
59 -0.075879 3 C s 60 -0.060341 3 C s
97 0.047519 4 C s 93 0.040707 4 C s
184 0.030581 7 C s
Vector 11 Occ=2.000000D+00 E=-9.917920D+00
MO Center= -1.1D+00, -4.2D-01, 1.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565769 7 C s 176 0.450544 7 C s
180 0.046379 7 C s 101 -0.038249 4 C s
43 0.035500 2 C s 97 0.035492 4 C s
184 0.030965 7 C s
Vector 12 Occ=2.000000D+00 E=-1.127448D+00
MO Center= 1.0D+00, -2.0D+00, -1.8D-01, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.397823 8 N s 238 0.265775 9 O s
267 0.259414 10 O s 242 0.147570 9 O s
271 0.144788 10 O s 213 0.142422 8 N s
205 -0.139155 8 N s 204 -0.093440 8 N s
234 -0.090606 9 O s 217 0.088348 8 N s
Vector 13 Occ=2.000000D+00 E=-1.004961D+00
MO Center= 2.1D+00, 8.8D-01, -2.5D-01, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.498889 11 O s 300 0.335752 11 O s
292 -0.168461 11 O s 126 0.159415 5 C s
122 0.145147 5 C s 155 -0.116959 6 C s
291 -0.110464 11 O s 127 -0.092517 5 C px
97 -0.087383 4 C s 360 0.085837 16 H s
Vector 14 Occ=2.000000D+00 E=-9.973131D-01
MO Center= -2.9D+00, 8.7D-01, 4.1D-01, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.504687 1 O s 10 0.331553 1 O s
2 -0.169975 1 O s 35 0.144982 2 C s
39 0.117599 2 C s 1 -0.111496 1 O s
320 0.087420 12 H s 184 -0.080077 7 C s
36 -0.072657 2 C px 68 -0.068233 3 C s
Vector 15 Occ=2.000000D+00 E=-9.643339D-01
MO Center= 1.1D+00, -2.0D+00, -1.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.355290 9 O s 267 -0.355981 10 O s
271 -0.236862 10 O s 242 0.234280 9 O s
210 0.156526 8 N px 234 -0.119544 9 O s
263 0.119940 10 O s 212 -0.115382 8 N pz
206 0.109494 8 N px 211 0.083114 8 N py
Vector 16 Occ=2.000000D+00 E=-8.151694D-01
MO Center= -2.2D-01, 4.5D-01, 3.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.263696 6 C s 180 0.206701 7 C s
93 0.179572 4 C s 122 0.178004 5 C s
64 0.176848 3 C s 35 0.158687 2 C s
296 -0.105216 11 O s 147 -0.095094 6 C s
6 -0.090595 1 O s 184 0.080610 7 C s
Vector 17 Occ=2.000000D+00 E=-7.430128D-01
MO Center= -4.0D-02, 3.2D-01, 8.5D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.259757 6 C s 64 0.246192 3 C s
93 0.222619 4 C s 211 -0.132497 8 N py
209 -0.128678 8 N s 267 0.122989 10 O s
35 0.119895 2 C s 238 0.115652 9 O s
217 0.113654 8 N s 271 0.097803 10 O s
Vector 18 Occ=2.000000D+00 E=-7.015917D-01
MO Center= -5.8D-01, 6.6D-01, 9.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.266053 2 C s 180 0.254964 7 C s
122 -0.241018 5 C s 93 -0.205289 4 C s
296 0.113997 11 O s 6 -0.110457 1 O s
184 0.101157 7 C s 176 -0.094351 7 C s
31 -0.091454 2 C s 43 -0.084506 2 C s
Vector 19 Occ=2.000000D+00 E=-6.472249D-01
MO Center= 1.2D-02, 2.1D-01, 2.6D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.262738 3 C s 122 -0.217037 5 C s
209 0.216015 8 N s 180 -0.154890 7 C s
267 -0.145564 10 O s 238 -0.141618 9 O s
153 -0.133177 6 C py 213 0.128969 8 N s
271 -0.128612 10 O s 211 0.127544 8 N py
Vector 20 Occ=2.000000D+00 E=-5.985515D-01
MO Center= 2.9D-01, 8.4D-01, -1.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.221362 4 C s 180 0.181673 7 C s
35 -0.173172 2 C s 122 -0.148546 5 C s
97 0.128782 4 C s 297 0.124009 11 O px
298 0.123013 11 O py 124 0.119519 5 C py
152 -0.106431 6 C px 361 0.100472 16 H s
Vector 21 Occ=2.000000D+00 E=-5.740459D-01
MO Center= -1.2D+00, 4.7D-01, 1.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.176961 8 N s 7 0.175360 1 O px
8 -0.137182 1 O py 151 -0.137135 6 C s
35 0.132941 2 C s 11 0.123011 1 O px
321 -0.122659 12 H s 3 0.120174 1 O px
93 0.118921 4 C s 238 -0.119115 9 O s
Vector 22 Occ=2.000000D+00 E=-5.274608D-01
MO Center= 5.6D-01, 5.4D-01, -7.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.226578 3 C s 130 -0.169083 5 C s
102 0.159196 4 C px 297 -0.159096 11 O px
123 0.150565 5 C px 184 0.137226 7 C s
298 -0.137070 11 O py 132 -0.124103 5 C py
180 0.120848 7 C s 209 -0.116904 8 N s
Vector 23 Occ=2.000000D+00 E=-5.080292D-01
MO Center= 1.3D-01, -5.7D-01, 8.6D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -0.200964 10 O s 267 -0.193390 10 O s
209 0.191476 8 N s 242 -0.165470 9 O s
238 -0.163782 9 O s 151 -0.155456 6 C s
297 -0.143243 11 O px 7 -0.140617 1 O px
101 -0.132770 4 C s 180 0.121992 7 C s
Vector 24 Occ=2.000000D+00 E=-4.870666D-01
MO Center= 3.4D-01, -3.3D-01, -8.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.193153 4 C s 212 0.166782 8 N pz
210 0.163846 8 N px 72 0.160374 3 C s
43 -0.142064 2 C s 241 0.129070 9 O pz
124 -0.120933 5 C py 65 0.116518 3 C px
94 -0.114142 4 C px 37 -0.111072 2 C py
Vector 25 Occ=2.000000D+00 E=-4.748963D-01
MO Center= 4.8D-01, -7.5D-01, -8.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.220178 8 N pz 72 0.179769 3 C s
208 0.143696 8 N pz 211 0.143040 8 N py
239 0.141531 9 O px 270 0.136383 10 O pz
216 0.134393 8 N pz 130 -0.126581 5 C s
242 0.117960 9 O s 238 0.116112 9 O s
Vector 26 Occ=2.000000D+00 E=-4.638950D-01
MO Center= -3.1D-01, -5.5D-01, 1.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 0.193850 10 O s 267 0.174005 10 O s
211 0.142580 8 N py 212 -0.137672 8 N pz
269 -0.123683 10 O py 36 0.116595 2 C px
7 -0.113234 1 O px 331 -0.113566 13 H s
268 -0.108827 10 O px 43 0.103465 2 C s
Vector 27 Occ=2.000000D+00 E=-4.523462D-01
MO Center= 6.0D-01, -9.3D-01, -1.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -0.215807 9 O s 210 0.204391 8 N px
238 -0.178474 9 O s 271 0.172208 10 O s
239 -0.150334 9 O px 269 -0.146436 10 O py
267 0.140646 10 O s 206 0.133334 8 N px
241 0.128950 9 O pz 65 -0.109809 3 C px
Vector 28 Occ=2.000000D+00 E=-4.186242D-01
MO Center= -2.1D-01, 1.1D+00, 5.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.209040 4 C py 341 0.191856 14 H s
91 0.146267 4 C py 340 0.144705 14 H s
182 0.142862 7 C py 351 -0.134553 15 H s
64 -0.115189 3 C s 122 -0.114374 5 C s
35 0.110972 2 C s 151 0.110875 6 C s
Vector 29 Occ=2.000000D+00 E=-4.036508D-01
MO Center= -5.1D-01, 5.2D-01, 5.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.180275 7 C px 152 0.165617 6 C px
177 -0.129127 7 C px 37 -0.123434 2 C py
331 0.120233 13 H s 7 -0.116130 1 O px
148 0.115894 6 C px 66 0.113942 3 C py
65 -0.097104 3 C px 122 0.094465 5 C s
Vector 30 Occ=2.000000D+00 E=-3.994280D-01
MO Center= -1.6D-01, 6.9D-01, 3.2D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.172834 5 C pz 299 0.172662 11 O pz
38 0.154732 2 C pz 9 0.147179 1 O pz
303 0.144828 11 O pz 13 0.124530 1 O pz
295 0.117311 11 O pz 96 0.114416 4 C pz
67 0.110026 3 C pz 121 0.109858 5 C pz
Vector 31 Occ=2.000000D+00 E=-3.871912D-01
MO Center= -7.8D-01, 3.8D-01, 1.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.189512 1 O py 10 -0.170309 1 O s
351 0.154745 15 H s 297 0.144343 11 O px
12 0.140284 1 O py 6 -0.134471 1 O s
298 -0.135024 11 O py 4 0.132267 1 O py
182 -0.129232 7 C py 186 -0.129341 7 C py
Vector 32 Occ=2.000000D+00 E=-3.713653D-01
MO Center= -5.8D-01, 7.7D-01, 8.9D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.238834 1 O pz 299 -0.229142 11 O pz
13 0.205326 1 O pz 303 -0.195248 11 O pz
38 0.171903 2 C pz 5 0.162687 1 O pz
295 -0.156004 11 O pz 125 -0.150369 5 C pz
34 0.110855 2 C pz 121 -0.097444 5 C pz
Vector 33 Occ=2.000000D+00 E=-3.464367D-01
MO Center= 5.5D-01, 9.3D-01, -5.9D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 0.231426 11 O py 101 -0.191915 4 C s
300 -0.177366 11 O s 302 0.176012 11 O py
72 -0.160582 3 C s 294 0.160991 11 O py
297 -0.158992 11 O px 94 -0.152970 4 C px
65 0.145485 3 C px 8 0.144648 1 O py
Vector 34 Occ=2.000000D+00 E=-3.379637D-01
MO Center= -1.4D+00, 8.4D-01, 2.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.185413 1 O py 72 -0.175532 3 C s
37 -0.169553 2 C py 10 -0.159317 1 O s
41 -0.155104 2 C py 66 0.155522 3 C py
12 0.143878 1 O py 182 0.136691 7 C py
4 0.129796 1 O py 130 0.128431 5 C s
Vector 35 Occ=2.000000D+00 E=-2.985284D-01
MO Center= -3.7D-01, 6.7D-01, 5.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.243520 1 O pz 299 0.240810 11 O pz
13 0.215989 1 O pz 303 0.212380 11 O pz
5 0.166114 1 O pz 295 0.164132 11 O pz
154 -0.135492 6 C pz 96 -0.120366 4 C pz
183 -0.118915 7 C pz 67 -0.117281 3 C pz
Vector 36 Occ=2.000000D+00 E=-2.752646D-01
MO Center= 1.1D+00, -2.1D+00, -2.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.305110 3 C s 241 0.264155 9 O pz
270 -0.261913 10 O pz 130 -0.245567 5 C s
217 0.237033 8 N s 245 0.230448 9 O pz
274 -0.229839 10 O pz 237 0.180460 9 O pz
266 -0.179323 10 O pz 239 0.174697 9 O px
Vector 37 Occ=2.000000D+00 E=-2.695585D-01
MO Center= -1.9D-01, 1.2D-01, 1.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.189592 3 C pz 154 -0.188772 6 C pz
96 0.185322 4 C pz 268 0.183094 10 O px
272 0.163284 10 O px 183 -0.157118 7 C pz
71 0.147331 3 C pz 158 -0.147393 6 C pz
100 0.144912 4 C pz 264 0.127131 10 O px
Vector 38 Occ=2.000000D+00 E=-2.589653D-01
MO Center= 9.7D-01, -1.8D+00, -1.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.264013 9 O py 269 0.239380 10 O py
244 0.237541 9 O py 273 0.207011 10 O py
217 -0.196381 8 N s 236 0.184669 9 O py
265 0.169386 10 O py 268 -0.125960 10 O px
272 -0.123417 10 O px 153 0.120322 6 C py
Vector 39 Occ=2.000000D+00 E=-2.378522D-01
MO Center= 1.0D+00, -1.8D+00, -2.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.309532 9 O py 244 0.284068 9 O py
268 0.219125 10 O px 236 0.213056 9 O py
272 0.190836 10 O px 264 0.152541 10 O px
270 -0.148887 10 O pz 273 -0.130796 10 O py
274 -0.126786 10 O pz 269 -0.121402 10 O py
Vector 40 Occ=2.000000D+00 E=-2.106261D-01
MO Center= -4.6D-01, 7.0D-01, 6.8D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.206034 1 O pz 299 -0.195683 11 O pz
13 0.193878 1 O pz 38 -0.184163 2 C pz
303 -0.184493 11 O pz 125 0.179962 5 C pz
42 -0.166186 2 C pz 129 0.162840 5 C pz
5 0.140886 1 O pz 183 -0.138971 7 C pz
Vector 41 Occ=0.000000D+00 E=-1.212151D-01
MO Center= 6.0D-01, -1.1D+00, -1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.312792 3 C s 216 -0.255133 8 N pz
212 -0.240408 8 N pz 130 -0.208376 5 C s
245 0.205318 9 O pz 274 0.197066 10 O pz
241 0.194937 9 O pz 270 0.184505 10 O pz
71 -0.166937 3 C pz 214 -0.162118 8 N px
Vector 42 Occ=0.000000D+00 E=-6.299255D-02
MO Center= -5.4D-02, 5.5D-01, 1.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.445477 4 C pz 100 0.330679 4 C pz
162 -0.325765 6 C pz 191 0.315198 7 C pz
75 -0.295694 3 C pz 187 0.279241 7 C pz
96 0.238596 4 C pz 220 0.227984 8 N pz
246 0.207091 9 O s 71 -0.203369 3 C pz
Vector 43 Occ=0.000000D+00 E=-4.099548D-02
MO Center= -3.2D-01, 1.8D+00, 2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.792645 2 C s 343 -0.792106 14 H s
333 -0.776224 13 H s 217 0.626933 8 N s
74 0.537114 3 C py 161 0.500104 6 C py
101 -0.458294 4 C s 103 0.453277 4 C py
45 0.445521 2 C py 188 0.413808 7 C s
Vector 44 Occ=0.000000D+00 E=-3.928742D-02
MO Center= -1.2D+00, 1.6D+00, -1.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.059199 2 C s 333 -0.933115 13 H s
343 -0.733342 14 H s 74 0.697147 3 C py
72 0.667176 3 C s 102 0.627120 4 C px
101 -0.493398 4 C s 161 0.479944 6 C py
323 -0.456239 12 H s 45 0.392609 2 C py
Vector 45 Occ=0.000000D+00 E=-3.467412D-02
MO Center= 1.1D-01, 2.3D+00, 8.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -1.692850 4 C s 43 1.662792 2 C s
72 1.355123 3 C s 103 -1.187263 4 C py
343 1.120532 14 H s 130 -1.094520 5 C s
74 0.985963 3 C py 73 0.956693 3 C px
102 0.836548 4 C px 333 -0.699031 13 H s
Vector 46 Occ=0.000000D+00 E=-9.162096D-03
MO Center= -3.3D-01, 2.7D+00, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.502139 4 C s 72 2.429470 3 C s
333 -1.770914 13 H s 343 -1.663573 14 H s
217 -1.094670 8 N s 43 -1.003299 2 C s
73 -0.939949 3 C px 323 0.849357 12 H s
102 0.800146 4 C px 363 0.794336 16 H s
Vector 47 Occ=0.000000D+00 E= 8.550343D-03
MO Center= -1.1D+00, -1.0D+00, 1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 3.564829 15 H s 43 -3.223383 2 C s
102 -3.177912 4 C px 190 3.044505 7 C py
101 2.899002 4 C s 161 -2.806098 6 C py
217 -2.563427 8 N s 132 2.129731 5 C py
45 -1.801139 2 C py 189 1.806897 7 C px
Vector 48 Occ=0.000000D+00 E= 2.167165D-02
MO Center= -9.3D-01, 5.9D-01, 1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.909118 3 C s 130 -4.177995 5 C s
333 -3.620416 13 H s 217 3.484252 8 N s
102 3.083847 4 C px 74 2.766199 3 C py
353 2.597003 15 H s 132 -2.197550 5 C py
159 -2.176195 6 C s 188 -1.856812 7 C s
Vector 49 Occ=0.000000D+00 E= 3.379138D-02
MO Center= -2.9D-01, 2.1D+00, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.917468 14 H s 103 -4.615443 4 C py
333 -3.874559 13 H s 72 3.334237 3 C s
101 -3.333841 4 C s 74 3.056109 3 C py
43 2.817863 2 C s 130 -1.972958 5 C s
363 -1.705148 16 H s 73 1.669789 3 C px
Vector 50 Occ=0.000000D+00 E= 3.818408D-02
MO Center= -5.2D-01, 1.6D+00, 3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 1.195630 9 O s 72 1.030850 3 C s
162 -0.968195 6 C pz 218 -0.858387 8 N px
220 0.832627 8 N pz 343 0.792833 14 H s
275 -0.766873 10 O s 133 0.754651 5 C pz
43 0.736437 2 C s 75 0.674331 3 C pz
Vector 51 Occ=0.000000D+00 E= 5.575736D-02
MO Center= -2.2D-01, 8.7D-01, 3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.827207 3 C s 130 -3.455752 5 C s
159 -2.540300 6 C s 160 -2.062604 6 C px
217 2.068042 8 N s 101 1.995158 4 C s
132 -1.983289 5 C py 44 -1.814968 2 C px
188 -1.760323 7 C s 189 1.637854 7 C px
Vector 52 Occ=0.000000D+00 E= 5.798175D-02
MO Center= -3.0D-01, -2.3D-01, -2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.652974 3 C s 130 -6.147951 5 C s
159 -3.908743 6 C s 102 3.768876 4 C px
132 -3.639396 5 C py 44 -3.378011 2 C px
161 3.265335 6 C py 73 3.242878 3 C px
160 -2.984850 6 C px 333 2.855021 13 H s
Vector 53 Occ=0.000000D+00 E= 6.162221D-02
MO Center= -8.2D-01, 2.1D+00, 2.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.341109 2 C s 323 -2.065802 12 H s
130 2.034142 5 C s 102 2.019470 4 C px
343 -2.014519 14 H s 188 1.904113 7 C s
45 1.870109 2 C py 73 -1.845090 3 C px
159 1.849334 6 C s 333 -1.683764 13 H s
Vector 54 Occ=0.000000D+00 E= 6.900582D-02
MO Center= 6.5D-01, 1.1D+00, -6.3D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.924015 4 C s 43 -4.788347 2 C s
44 -3.971623 2 C px 74 -3.547561 3 C py
102 -3.420253 4 C px 363 3.256413 16 H s
73 -2.901482 3 C px 353 -2.914534 15 H s
190 -2.678390 7 C py 323 -2.519979 12 H s
Vector 55 Occ=0.000000D+00 E= 7.165784D-02
MO Center= -3.4D-01, 4.6D-01, 1.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.593938 3 C s 102 1.604414 4 C px
132 -1.493867 5 C py 130 -1.431345 5 C s
75 -1.199088 3 C pz 343 -0.828601 14 H s
101 0.805036 4 C s 133 0.795416 5 C pz
161 0.781814 6 C py 159 -0.707050 6 C s
Vector 56 Occ=0.000000D+00 E= 8.087253D-02
MO Center= -9.4D-01, 1.5D+00, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.184047 3 C s 102 9.261444 4 C px
130 -8.588891 5 C s 132 -6.363808 5 C py
73 6.243014 3 C px 43 5.731672 2 C s
343 -5.361877 14 H s 159 -3.612498 6 C s
323 2.224566 12 H s 161 2.075744 6 C py
Vector 57 Occ=0.000000D+00 E= 9.246312D-02
MO Center= -9.0D-01, 2.4D+00, 6.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 -6.192311 13 H s 101 5.937677 4 C s
73 -4.778400 3 C px 161 4.379774 6 C py
43 -4.182816 2 C s 74 3.368495 3 C py
130 3.291465 5 C s 217 3.260150 8 N s
103 2.891595 4 C py 45 -2.445079 2 C py
Vector 58 Occ=0.000000D+00 E= 9.446751D-02
MO Center= -2.5D-01, 7.4D-01, 3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.989008 2 C s 102 9.836943 4 C px
101 -9.328824 4 C s 72 8.780822 3 C s
73 8.472260 3 C px 130 -7.696864 5 C s
132 -5.145654 5 C py 343 -4.498222 14 H s
74 3.540565 3 C py 45 3.145923 2 C py
Vector 59 Occ=0.000000D+00 E= 9.821861D-02
MO Center= -6.7D-01, 7.2D-01, -1.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.743364 2 C pz 217 2.450846 8 N s
133 -2.074774 5 C pz 43 -2.058395 2 C s
191 -1.845875 7 C pz 162 1.813091 6 C pz
72 -1.800704 3 C s 101 1.712417 4 C s
102 -1.663861 4 C px 74 -1.513258 3 C py
Vector 60 Occ=0.000000D+00 E= 1.030520D-01
MO Center= 3.4D-01, 8.4D-01, -1.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.150433 4 C s 217 8.147209 8 N s
131 6.361154 5 C px 72 6.266442 3 C s
43 -5.291497 2 C s 74 -5.286894 3 C py
44 -5.238353 2 C px 159 -5.081141 6 C s
333 4.596201 13 H s 130 -4.487903 5 C s
Vector 61 Occ=0.000000D+00 E= 1.069276D-01
MO Center= -4.3D-01, -3.4D-02, 3.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.416500 3 C s 101 9.013271 4 C s
130 -7.604588 5 C s 132 -6.430037 5 C py
43 -5.187758 2 C s 45 -5.066640 2 C py
159 -4.896976 6 C s 103 -4.330572 4 C py
74 -4.169469 3 C py 333 3.897254 13 H s
Vector 62 Occ=0.000000D+00 E= 1.136759D-01
MO Center= -2.7D-02, 5.0D-01, -1.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.664195 3 C s 101 5.008536 4 C s
43 -4.141402 2 C s 45 -3.843866 2 C py
130 -3.862562 5 C s 133 -3.424838 5 C pz
132 -2.419961 5 C py 103 -2.205214 4 C py
104 2.212060 4 C pz 73 -2.147060 3 C px
Vector 63 Occ=0.000000D+00 E= 1.152924D-01
MO Center= -4.1D-01, 4.6D-01, 9.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.139414 2 C s 162 3.140324 6 C pz
101 -2.815833 4 C s 75 2.771916 3 C pz
73 2.464761 3 C px 104 -2.185820 4 C pz
46 -2.145001 2 C pz 102 1.960750 4 C px
45 1.728086 2 C py 130 -1.511346 5 C s
Vector 64 Occ=0.000000D+00 E= 1.206008D-01
MO Center= -7.5D-01, 1.1D+00, 8.4D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.220342 3 C s 101 16.928257 4 C s
43 -15.033255 2 C s 45 -10.880475 2 C py
103 -10.878318 4 C py 130 -9.899552 5 C s
343 7.831160 14 H s 188 -7.549365 7 C s
73 -7.191596 3 C px 159 -6.999793 6 C s
Vector 65 Occ=0.000000D+00 E= 1.232879D-01
MO Center= -1.2D+00, -1.5D-01, 1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -23.955349 4 C s 43 23.288109 2 C s
73 12.477982 3 C px 45 11.093983 2 C py
190 -8.227033 7 C py 74 8.128236 3 C py
353 -8.026482 15 H s 217 7.135331 8 N s
188 6.260457 7 C s 102 6.144368 4 C px
Vector 66 Occ=0.000000D+00 E= 1.308371D-01
MO Center= 6.8D-02, 8.0D-01, -4.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.062703 4 C s 72 17.120573 3 C s
130 -12.021019 5 C s 43 -11.938985 2 C s
132 -11.357186 5 C py 159 -8.444214 6 C s
74 -7.598782 3 C py 188 -5.834058 7 C s
102 5.648614 4 C px 45 -4.285585 2 C py
Vector 67 Occ=0.000000D+00 E= 1.431762D-01
MO Center= 1.9D-01, 3.1D-01, 1.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.569754 3 C s 102 14.229578 4 C px
130 -11.086403 5 C s 132 -10.013039 5 C py
131 -8.602670 5 C px 343 -7.908311 14 H s
189 -5.438789 7 C px 353 -5.150954 15 H s
190 -4.860806 7 C py 73 4.194611 3 C px
Vector 68 Occ=0.000000D+00 E= 1.479147D-01
MO Center= 4.5D-02, 2.1D-01, 1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.813096 3 C s 132 -9.870360 5 C py
130 -8.883223 5 C s 162 -8.087360 6 C pz
101 7.054637 4 C s 275 -6.365769 10 O s
159 -5.681957 6 C s 246 5.594908 9 O s
191 5.145506 7 C pz 220 5.110116 8 N pz
Vector 69 Occ=0.000000D+00 E= 1.589375D-01
MO Center= -1.8D-01, 6.9D-02, 6.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.712424 3 C s 130 -16.403830 5 C s
132 -13.696238 5 C py 102 12.814989 4 C px
159 -8.872182 6 C s 73 5.567733 3 C px
75 -5.331116 3 C pz 188 -5.342324 7 C s
46 5.220680 2 C pz 133 -4.972461 5 C pz
Vector 70 Occ=0.000000D+00 E= 1.647068D-01
MO Center= -3.2D-01, 4.9D-01, -7.9D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 35.443690 3 C s 130 -24.723653 5 C s
102 18.899846 4 C px 132 -17.366455 5 C py
159 -12.933921 6 C s 217 10.762251 8 N s
103 -7.789669 4 C py 188 -7.279593 7 C s
101 6.920508 4 C s 161 6.705677 6 C py
Vector 71 Occ=0.000000D+00 E= 1.689865D-01
MO Center= -3.9D-01, 3.4D-01, -1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.856213 3 C s 130 -23.630212 5 C s
102 17.086799 4 C px 132 -16.036528 5 C py
159 -12.603772 6 C s 73 12.447982 3 C px
44 -9.786145 2 C px 160 -9.664344 6 C px
217 7.821556 8 N s 103 -7.748970 4 C py
Vector 72 Occ=0.000000D+00 E= 1.726734D-01
MO Center= -8.9D-02, -1.7D-01, -1.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.394384 3 C s 43 22.228033 2 C s
73 19.204298 3 C px 130 -18.510691 5 C s
101 -16.057527 4 C s 102 15.597753 4 C px
217 -14.711024 8 N s 103 -9.652017 4 C py
132 -8.666974 5 C py 45 7.706036 2 C py
Vector 73 Occ=0.000000D+00 E= 1.791417D-01
MO Center= -7.9D-01, 7.4D-01, 4.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.697167 3 C s 130 -22.690851 5 C s
101 18.355074 4 C s 132 -16.393313 5 C py
159 -14.023268 6 C s 102 10.842574 4 C px
188 -10.856675 7 C s 44 -10.318377 2 C px
43 -10.213995 2 C s 217 9.422509 8 N s
Vector 74 Occ=0.000000D+00 E= 1.850531D-01
MO Center= -1.4D-01, 4.9D-01, -8.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.912979 4 C s 43 -15.616695 2 C s
73 -14.421542 3 C px 217 -11.879294 8 N s
130 10.988448 5 C s 72 -9.061378 3 C s
161 -8.061850 6 C py 102 -8.008050 4 C px
160 6.836379 6 C px 132 6.548753 5 C py
Vector 75 Occ=0.000000D+00 E= 1.867558D-01
MO Center= -4.7D-02, 3.0D-01, 3.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 60.095313 4 C s 43 -49.432767 2 C s
45 -26.235647 2 C py 73 -23.897094 3 C px
72 20.684170 3 C s 74 -15.340194 3 C py
102 -14.172280 4 C px 159 -11.268091 6 C s
188 -11.209867 7 C s 131 10.528504 5 C px
Vector 76 Occ=0.000000D+00 E= 1.981296D-01
MO Center= 1.8D-01, 1.3D-01, -2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.008810 2 C s 217 -10.193777 8 N s
101 -9.329363 4 C s 102 9.233732 4 C px
73 8.137829 3 C px 72 6.681892 3 C s
161 -6.309335 6 C py 130 -5.462179 5 C s
275 4.371338 10 O s 74 4.340458 3 C py
Vector 77 Occ=0.000000D+00 E= 2.074779D-01
MO Center= -2.3D-01, 1.5D-02, 1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.681531 4 C s 43 -16.495121 2 C s
72 11.683283 3 C s 74 -9.309380 3 C py
45 -7.984288 2 C py 130 -7.813126 5 C s
159 -6.975855 6 C s 188 -6.283921 7 C s
132 -5.479456 5 C py 73 -5.016885 3 C px
Vector 78 Occ=0.000000D+00 E= 2.092294D-01
MO Center= 5.5D-01, -1.8D-01, 2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.264269 3 C s 130 -15.152866 5 C s
217 -13.580815 8 N s 102 11.016576 4 C px
132 -10.514198 5 C py 103 -8.973652 4 C py
161 -5.743681 6 C py 159 -5.459009 6 C s
160 4.482504 6 C px 246 4.466606 9 O s
Vector 79 Occ=0.000000D+00 E= 2.183690D-01
MO Center= 1.8D-01, 5.7D-01, 2.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 44.568111 3 C s 130 -32.600077 5 C s
102 26.238040 4 C px 43 17.215321 2 C s
132 -17.179676 5 C py 103 -15.121052 4 C py
73 14.872682 3 C px 159 -13.864155 6 C s
74 12.448158 3 C py 101 -9.078283 4 C s
Vector 80 Occ=0.000000D+00 E= 2.295446D-01
MO Center= -7.2D-01, 3.6D-02, 2.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.558948 4 C s 43 -15.291431 2 C s
72 12.881096 3 C s 132 -10.814975 5 C py
73 -8.732408 3 C px 189 7.830490 7 C px
45 -6.574482 2 C py 44 -5.735610 2 C px
74 -5.749729 3 C py 161 5.504596 6 C py
Vector 81 Occ=0.000000D+00 E= 2.394667D-01
MO Center= -9.0D-01, 6.4D-01, 3.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 20.303128 4 C px 72 19.203219 3 C s
43 18.615289 2 C s 130 -16.784605 5 C s
73 16.225062 3 C px 132 -12.678087 5 C py
101 -11.558125 4 C s 343 -6.724037 14 H s
217 -6.259283 8 N s 45 5.743359 2 C py
Vector 82 Occ=0.000000D+00 E= 2.478260D-01
MO Center= -6.5D-01, -2.1D-01, -4.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.909849 3 C s 43 15.753684 2 C s
130 -14.540298 5 C s 103 -12.037705 4 C py
73 11.953883 3 C px 102 11.823535 4 C px
101 -11.045087 4 C s 74 10.688924 3 C py
190 -10.260662 7 C py 160 -9.848730 6 C px
Vector 83 Occ=0.000000D+00 E= 2.480550D-01
MO Center= -5.0D-01, -6.5D-02, 2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.900020 3 C s 43 33.538336 2 C s
102 27.702598 4 C px 101 -25.997525 4 C s
130 -25.726515 5 C s 73 25.324229 3 C px
132 -17.894724 5 C py 103 -11.714695 4 C py
74 10.367072 3 C py 45 9.861685 2 C py
Vector 84 Occ=0.000000D+00 E= 2.546293D-01
MO Center= -2.4D-01, 8.4D-01, -2.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.393799 2 C s 102 25.955637 4 C px
73 25.195452 3 C px 72 24.649362 3 C s
101 -23.355142 4 C s 130 -23.193060 5 C s
132 -10.614577 5 C py 45 9.761890 2 C py
103 -7.160427 4 C py 74 6.507892 3 C py
Vector 85 Occ=0.000000D+00 E= 2.605388D-01
MO Center= 7.6D-03, 4.5D-01, -1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 55.048274 3 C s 130 -35.948016 5 C s
101 31.095564 4 C s 132 -29.639266 5 C py
159 -21.132657 6 C s 102 20.895517 4 C px
45 -14.894988 2 C py 188 -14.400841 7 C s
43 -14.055593 2 C s 160 -10.453478 6 C px
Vector 86 Occ=0.000000D+00 E= 2.703387D-01
MO Center= 8.8D-01, 2.8D-01, -3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.244150 3 C s 133 6.000489 5 C pz
130 -5.477885 5 C s 102 4.895326 4 C px
162 -4.803752 6 C pz 217 4.793766 8 N s
44 4.179254 2 C px 43 3.895948 2 C s
104 -3.857890 4 C pz 46 -3.724830 2 C pz
Vector 87 Occ=0.000000D+00 E= 2.728168D-01
MO Center= 1.1D+00, -5.8D-01, 2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -26.566495 4 C s 43 26.056309 2 C s
102 18.978132 4 C px 73 18.710199 3 C px
130 -16.766656 5 C s 72 16.540496 3 C s
217 9.913179 8 N s 74 9.330544 3 C py
45 8.906161 2 C py 103 -8.914821 4 C py
Vector 88 Occ=0.000000D+00 E= 2.865417D-01
MO Center= 1.6D-01, -5.6D-01, 3.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -13.308633 4 C s 43 12.706057 2 C s
74 11.444642 3 C py 102 7.282695 4 C px
219 -6.835449 8 N py 217 -6.502055 8 N s
162 -6.055050 6 C pz 246 5.946198 9 O s
333 -5.290135 13 H s 220 5.218956 8 N pz
Vector 89 Occ=0.000000D+00 E= 2.907627D-01
MO Center= 1.3D-01, 6.9D-01, -4.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 12.658128 4 C py 343 -8.514713 14 H s
102 6.106008 4 C px 161 5.776434 6 C py
72 -5.373292 3 C s 44 5.224235 2 C px
188 5.135808 7 C s 130 4.863947 5 C s
162 4.721912 6 C pz 159 4.677522 6 C s
Vector 90 Occ=0.000000D+00 E= 2.965643D-01
MO Center= -1.3D-02, 1.1D-01, -1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 -9.875766 7 C py 103 9.438303 4 C py
45 8.559692 2 C py 74 -8.283047 3 C py
72 -7.640472 3 C s 161 6.519817 6 C py
333 5.817112 13 H s 131 -5.548124 5 C px
43 5.135554 2 C s 343 -5.026340 14 H s
Vector 91 Occ=0.000000D+00 E= 2.979353D-01
MO Center= -5.6D-01, 3.3D-01, 2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.659374 4 C s 43 -26.458200 2 C s
72 25.432624 3 C s 45 -18.051563 2 C py
130 -16.914792 5 C s 132 -12.832517 5 C py
159 -12.569796 6 C s 188 -11.883985 7 C s
189 8.126125 7 C px 73 -7.162882 3 C px
Vector 92 Occ=0.000000D+00 E= 3.083587D-01
MO Center= 3.6D-01, -6.6D-01, -2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.170490 2 C s 101 -17.497704 4 C s
73 16.357207 3 C px 72 16.110294 3 C s
102 15.896587 4 C px 130 -11.673269 5 C s
132 -10.287113 5 C py 190 -10.043914 7 C py
45 9.097476 2 C py 103 -7.509458 4 C py
Vector 93 Occ=0.000000D+00 E= 3.149658D-01
MO Center= 6.7D-02, -1.3D-01, -8.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.144718 3 C s 130 -22.916233 5 C s
101 22.762310 4 C s 132 -16.522451 5 C py
159 -15.689873 6 C s 160 -14.498830 6 C px
189 12.155197 7 C px 74 -11.984174 3 C py
43 -11.787052 2 C s 44 -10.111043 2 C px
Vector 94 Occ=0.000000D+00 E= 3.213442D-01
MO Center= -6.7D-03, -4.7D-01, -1.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -20.523829 4 C s 43 19.563903 2 C s
45 11.522525 2 C py 73 11.248189 3 C px
102 6.865585 4 C px 103 5.263924 4 C py
14 -5.109167 1 O s 353 4.245345 15 H s
343 -3.959644 14 H s 97 3.879521 4 C s
Vector 95 Occ=0.000000D+00 E= 3.271240D-01
MO Center= 1.4D+00, -3.6D-01, -1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.668849 3 C s 132 -19.082256 5 C py
130 -17.126093 5 C s 102 12.611235 4 C px
159 -10.578220 6 C s 161 9.817784 6 C py
73 9.482379 3 C px 304 -7.365867 11 O s
131 6.811099 5 C px 190 -6.778059 7 C py
Vector 96 Occ=0.000000D+00 E= 3.306433D-01
MO Center= -1.1D+00, -5.0D-01, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.533535 3 C s 14 7.017525 1 O s
132 -6.743069 5 C py 130 -6.688350 5 C s
101 6.408423 4 C s 43 -5.877951 2 C s
219 -5.660121 8 N py 159 -4.603881 6 C s
155 4.488857 6 C s 102 3.881278 4 C px
Vector 97 Occ=0.000000D+00 E= 3.480662D-01
MO Center= 3.0D-01, -2.5D-01, 2.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.265003 2 C s 101 -21.089771 4 C s
102 17.250749 4 C px 73 12.425423 3 C px
189 -10.931608 7 C px 72 10.476377 3 C s
131 -10.476670 5 C px 160 9.732049 6 C px
130 -9.484249 5 C s 132 -8.421285 5 C py
Vector 98 Occ=0.000000D+00 E= 3.510398D-01
MO Center= -2.5D-01, -9.1D-01, 3.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 37.674369 3 C s 101 32.224008 4 C s
130 -23.866035 5 C s 43 -20.796791 2 C s
132 -16.855175 5 C py 159 -15.943638 6 C s
45 -14.319084 2 C py 188 -11.314859 7 C s
103 -9.042595 4 C py 102 7.223300 4 C px
Vector 99 Occ=0.000000D+00 E= 3.554349D-01
MO Center= -3.8D-01, -4.7D-01, 2.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 40.867651 3 C s 130 -27.768480 5 C s
132 -22.253631 5 C py 101 18.335398 4 C s
102 17.217944 4 C px 159 -14.899712 6 C s
189 13.219981 7 C px 160 -11.510763 6 C px
188 -9.268542 7 C s 44 -8.730753 2 C px
Vector 100 Occ=0.000000D+00 E= 3.637911D-01
MO Center= 1.4D+00, -8.0D-01, -3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.175390 2 C s 101 -17.177886 4 C s
73 10.297912 3 C px 102 8.806261 4 C px
45 8.363137 2 C py 217 -7.892223 8 N s
218 -6.327885 8 N px 74 5.371048 3 C py
306 -5.161837 11 O py 126 -4.611063 5 C s
Vector 101 Occ=0.000000D+00 E= 3.861212D-01
MO Center= 5.5D-01, 3.3D-01, 8.0D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.263090 3 C s 43 24.591545 2 C s
130 -23.557718 5 C s 102 21.168996 4 C px
73 20.541538 3 C px 101 -19.346857 4 C s
132 -13.248252 5 C py 103 -11.201408 4 C py
217 -9.720545 8 N s 304 9.564613 11 O s
Vector 102 Occ=0.000000D+00 E= 3.875338D-01
MO Center= -4.9D-01, -4.1D-01, 4.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.279193 3 C s 217 24.161777 8 N s
130 -18.577367 5 C s 160 -16.650455 6 C px
44 -15.000976 2 C px 189 13.608544 7 C px
73 13.300107 3 C px 161 13.028862 6 C py
132 -12.936757 5 C py 246 -11.647273 9 O s
Vector 103 Occ=0.000000D+00 E= 4.102830D-01
MO Center= -2.0D-01, 1.2D+00, 9.7D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.674609 3 C s 101 18.233152 4 C s
217 15.588418 8 N s 43 -13.058049 2 C s
130 -11.366441 5 C s 132 -10.435576 5 C py
159 -8.086600 6 C s 275 -8.046687 10 O s
45 -7.767404 2 C py 188 -6.786647 7 C s
Vector 104 Occ=0.000000D+00 E= 4.300490D-01
MO Center= 1.5D-02, 4.0D-01, -2.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 27.877390 8 N s 161 12.482360 6 C py
160 -10.716456 6 C px 246 -10.705452 9 O s
130 -7.998132 5 C s 159 -7.913371 6 C s
72 7.770088 3 C s 184 -7.232934 7 C s
275 -6.848587 10 O s 132 -6.720206 5 C py
Vector 105 Occ=0.000000D+00 E= 4.333199D-01
MO Center= -8.9D-01, 9.2D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.351355 3 C s 101 8.592099 4 C s
43 -8.290167 2 C s 44 7.751376 2 C px
45 -7.646110 2 C py 73 -7.226382 3 C px
68 -6.996154 3 C s 130 -6.890642 5 C s
103 -6.721992 4 C py 14 6.156726 1 O s
Vector 106 Occ=0.000000D+00 E= 4.394453D-01
MO Center= -3.4D-01, 1.0D+00, 1.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.171188 8 N s 246 -6.799248 9 O s
160 -6.543907 6 C px 161 5.921059 6 C py
218 4.883255 8 N px 190 -4.840493 7 C py
101 4.618933 4 C s 44 -3.981557 2 C px
189 3.818069 7 C px 162 3.501378 6 C pz
Vector 107 Occ=0.000000D+00 E= 4.460664D-01
MO Center= -3.7D-01, 8.6D-01, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 8.418159 11 O s 101 7.931265 4 C s
184 7.626818 7 C s 246 7.548733 9 O s
74 -7.059191 3 C py 97 -6.721441 4 C s
72 6.218544 3 C s 130 -6.146739 5 C s
43 -6.093033 2 C s 188 -6.035386 7 C s
Vector 108 Occ=0.000000D+00 E= 4.655922D-01
MO Center= 4.5D-01, 4.5D-01, -7.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.853546 4 C s 43 -14.178659 2 C s
72 13.165772 3 C s 217 8.213873 8 N s
45 -8.105731 2 C py 132 -7.876457 5 C py
130 -6.768589 5 C s 73 -5.970970 3 C px
159 -5.966492 6 C s 161 4.812475 6 C py
Vector 109 Occ=0.000000D+00 E= 4.690191D-01
MO Center= -1.8D-01, 1.9D-01, 2.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 13.972195 10 O s 246 -12.184071 9 O s
72 -11.935915 3 C s 218 8.270619 8 N px
132 7.384612 5 C py 220 -6.610544 8 N pz
130 5.828315 5 C s 219 5.166681 8 N py
102 -4.805692 4 C px 184 4.292173 7 C s
Vector 110 Occ=0.000000D+00 E= 4.709394D-01
MO Center= 3.6D-01, -3.5D-01, 5.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 19.133723 9 O s 275 -17.608349 10 O s
218 -13.816703 8 N px 220 10.065907 8 N pz
72 6.973296 3 C s 219 -6.385540 8 N py
162 -5.775416 6 C pz 189 -5.722782 7 C px
132 -4.833812 5 C py 160 4.116078 6 C px
Vector 111 Occ=0.000000D+00 E= 4.881309D-01
MO Center= -1.2D+00, 8.2D-01, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.554257 3 C s 130 -23.359578 5 C s
102 17.560817 4 C px 132 -17.100555 5 C py
73 11.137871 3 C px 159 -11.144218 6 C s
44 -7.009948 2 C px 188 -6.855382 7 C s
101 6.786918 4 C s 14 -6.727340 1 O s
Vector 112 Occ=0.000000D+00 E= 4.974492D-01
MO Center= -3.5D-01, 2.7D-01, -1.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.649583 3 C s 101 13.111230 4 C s
130 -9.826389 5 C s 43 -9.105400 2 C s
132 -8.590072 5 C py 155 -8.108274 6 C s
159 -6.546725 6 C s 188 -5.407807 7 C s
45 -5.187994 2 C py 189 4.752791 7 C px
Vector 113 Occ=0.000000D+00 E= 5.044539D-01
MO Center= -1.7D-01, 9.5D-01, 1.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.728089 3 C s 101 10.755043 4 C s
217 9.578877 8 N s 130 -8.971632 5 C s
132 -8.850220 5 C py 43 -8.203844 2 C s
159 -7.430287 6 C s 155 -7.375897 6 C s
161 6.005155 6 C py 188 -5.814415 7 C s
Vector 114 Occ=0.000000D+00 E= 5.119941D-01
MO Center= -2.7D-01, 8.8D-01, 1.7D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.726670 2 C s 101 -10.740199 4 C s
102 7.322627 4 C px 72 6.809446 3 C s
73 6.837802 3 C px 39 6.420086 2 C s
126 -5.909194 5 C s 74 5.526901 3 C py
130 -5.217183 5 C s 45 4.979970 2 C py
Vector 115 Occ=0.000000D+00 E= 5.172083D-01
MO Center= 6.3D-01, 9.9D-01, 3.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -29.819967 4 C s 43 29.618311 2 C s
73 16.042777 3 C px 102 13.615197 4 C px
45 12.659453 2 C py 74 11.347597 3 C py
126 -7.984606 5 C s 39 6.624733 2 C s
155 6.590791 6 C s 103 -6.278377 4 C py
Vector 116 Occ=0.000000D+00 E= 5.241820D-01
MO Center= -1.5D+00, 7.0D-01, 1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.464852 3 C s 130 -25.838366 5 C s
102 21.017456 4 C px 132 -17.205049 5 C py
73 16.504970 3 C px 43 14.521073 2 C s
159 -11.238477 6 C s 103 -9.235293 4 C py
101 -8.836268 4 C s 126 -7.292707 5 C s
Vector 117 Occ=0.000000D+00 E= 5.406425D-01
MO Center= -5.3D-01, 6.9D-01, 8.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.207087 3 C s 130 -24.183629 5 C s
102 16.850494 4 C px 73 15.134346 3 C px
132 -14.780261 5 C py 159 -11.699862 6 C s
43 11.266338 2 C s 103 -8.490563 4 C py
126 8.483829 5 C s 68 -7.195754 3 C s
Vector 118 Occ=0.000000D+00 E= 5.472790D-01
MO Center= -8.0D-01, 1.0D+00, 1.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 10.545503 4 C px 43 7.888160 2 C s
72 7.668190 3 C s 132 -7.342565 5 C py
130 -6.078039 5 C s 161 5.951735 6 C py
39 -5.681707 2 C s 101 -5.249961 4 C s
73 4.273595 3 C px 343 -4.140170 14 H s
Vector 119 Occ=0.000000D+00 E= 5.535953D-01
MO Center= -9.3D-02, 1.1D+00, -2.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 12.940683 4 C px 43 10.899914 2 C s
72 8.541433 3 C s 132 -8.165775 5 C py
101 -7.920486 4 C s 217 7.603488 8 N s
130 -7.136981 5 C s 161 6.574236 6 C py
39 -5.679668 2 C s 73 5.610330 3 C px
Vector 120 Occ=0.000000D+00 E= 5.673740D-01
MO Center= -3.8D-01, 1.2D+00, 2.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.886814 8 N s 155 -4.442430 6 C s
101 -4.419209 4 C s 43 3.970384 2 C s
161 3.783559 6 C py 97 3.704000 4 C s
246 -3.283284 9 O s 45 2.882068 2 C py
103 2.788015 4 C py 104 -2.358256 4 C pz
Vector 121 Occ=0.000000D+00 E= 5.795855D-01
MO Center= -3.2D-01, 4.5D-01, 1.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.036741 8 N s 68 7.212733 3 C s
39 -6.234837 2 C s 246 -5.455274 9 O s
161 4.938105 6 C py 74 3.372889 3 C py
101 -2.918125 4 C s 160 -2.706569 6 C px
185 -2.275321 7 C px 332 -2.106479 13 H s
Vector 122 Occ=0.000000D+00 E= 5.909116D-01
MO Center= -1.5D-01, 1.5D+00, 9.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.860502 4 C s 74 -10.887134 3 C py
43 -9.477221 2 C s 68 -9.100614 3 C s
103 8.976848 4 C py 132 -7.977320 5 C py
97 7.521445 4 C s 126 -6.102109 5 C s
342 -5.789127 14 H s 39 5.191439 2 C s
Vector 123 Occ=0.000000D+00 E= 5.937961D-01
MO Center= -4.6D-01, 7.8D-01, -6.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -16.733084 4 C s 43 16.316669 2 C s
73 13.308940 3 C px 45 9.000909 2 C py
190 -7.177336 7 C py 184 6.541698 7 C s
102 5.832269 4 C px 68 -5.161568 3 C s
130 -4.799295 5 C s 352 -4.635058 15 H s
Vector 124 Occ=0.000000D+00 E= 6.066239D-01
MO Center= -6.0D-01, 8.8D-01, 2.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -22.106950 4 C s 43 21.517412 2 C s
73 13.040358 3 C px 45 12.340471 2 C py
97 10.992628 4 C s 102 8.598541 4 C px
184 8.581867 7 C s 189 -7.442895 7 C px
68 -6.497705 3 C s 190 -5.274738 7 C py
Vector 125 Occ=0.000000D+00 E= 6.173183D-01
MO Center= -5.5D-01, 1.3D+00, 4.1D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.443253 3 C s 102 15.844790 4 C px
43 14.808892 2 C s 130 -13.388255 5 C s
97 13.108620 4 C s 101 -11.636153 4 C s
74 9.672584 3 C py 132 -8.609537 5 C py
73 7.578687 3 C px 190 5.711489 7 C py
Vector 126 Occ=0.000000D+00 E= 6.245387D-01
MO Center= -4.7D-01, 8.7D-01, 8.3D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.660618 2 C s 126 9.520097 5 C s
217 7.653602 8 N s 155 -6.603414 6 C s
246 -5.216877 9 O s 43 5.161146 2 C s
101 -5.100658 4 C s 68 -3.961521 3 C s
304 -3.928259 11 O s 14 -3.002068 1 O s
Vector 127 Occ=0.000000D+00 E= 6.265818D-01
MO Center= -5.0D-01, 9.2D-01, -1.3D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.203188 5 C s 39 11.903446 2 C s
68 -8.290602 3 C s 155 -8.148205 6 C s
72 8.082831 3 C s 217 7.597424 8 N s
43 6.869566 2 C s 101 -5.590007 4 C s
102 5.576822 4 C px 130 -5.376186 5 C s
Vector 128 Occ=0.000000D+00 E= 6.440484D-01
MO Center= -2.6D-01, 6.5D-01, 7.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.208461 2 C s 101 -8.880441 4 C s
45 8.029469 2 C py 39 7.965364 2 C s
103 7.651156 4 C py 102 6.615797 4 C px
190 -6.495140 7 C py 161 6.218047 6 C py
68 5.779998 3 C s 131 -5.774476 5 C px
Vector 129 Occ=0.000000D+00 E= 6.457610D-01
MO Center= -8.1D-01, 2.6D-01, -7.5D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.973542 6 C s 184 5.130804 7 C s
217 -4.264620 8 N s 97 -3.560166 4 C s
213 -3.556564 8 N s 185 -3.402172 7 C px
68 -3.279136 3 C s 128 3.214273 5 C py
41 3.064705 2 C py 39 -2.805874 2 C s
Vector 130 Occ=0.000000D+00 E= 6.690441D-01
MO Center= -5.4D-01, 1.4D-01, 1.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.376511 6 C s 217 -7.951424 8 N s
72 -7.496763 3 C s 39 -6.228651 2 C s
130 5.191616 5 C s 132 4.933097 5 C py
102 -4.688770 4 C px 161 -4.175772 6 C py
275 4.146249 10 O s 185 -3.553025 7 C px
Vector 131 Occ=0.000000D+00 E= 6.866947D-01
MO Center= 1.3D+00, 2.0D-01, -8.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.566073 8 N s 217 -5.027875 8 N s
101 3.815126 4 C s 126 3.539324 5 C s
161 -3.506791 6 C py 97 -3.405053 4 C s
184 -2.691139 7 C s 43 -2.202211 2 C s
209 -1.818193 8 N s 45 -1.652941 2 C py
Vector 132 Occ=0.000000D+00 E= 6.897420D-01
MO Center= 1.5D-01, 6.7D-01, 3.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.833055 5 C s 43 -12.353678 2 C s
97 -12.144792 4 C s 72 -11.741930 3 C s
68 11.578957 3 C s 101 10.614660 4 C s
102 -8.341529 4 C px 130 8.270541 5 C s
73 -7.915841 3 C px 39 -7.387288 2 C s
Vector 133 Occ=0.000000D+00 E= 7.073568D-01
MO Center= -3.1D-01, 5.1D-01, 2.8D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.429749 7 C s 155 -10.502497 6 C s
39 -10.186850 2 C s 72 8.530697 3 C s
130 -7.409974 5 C s 101 6.554919 4 C s
132 -5.003217 5 C py 43 -4.892382 2 C s
217 4.871765 8 N s 97 -4.548036 4 C s
Vector 134 Occ=0.000000D+00 E= 7.155397D-01
MO Center= -2.6D-01, -5.2D-01, -1.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.458139 6 C s 184 -8.992666 7 C s
213 8.042165 8 N s 39 7.512922 2 C s
101 6.913714 4 C s 217 -5.008702 8 N s
43 -4.594709 2 C s 73 -3.796787 3 C px
185 -3.455455 7 C px 68 -3.313116 3 C s
Vector 135 Occ=0.000000D+00 E= 7.330108D-01
MO Center= -5.7D-01, 5.8D-01, 1.2D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.169652 4 C s 43 -2.464013 2 C s
73 -1.603016 3 C px 45 -1.416659 2 C py
187 1.362703 7 C pz 39 1.348967 2 C s
275 -1.323282 10 O s 158 -1.247393 6 C pz
246 1.192753 9 O s 220 1.123086 8 N pz
Vector 136 Occ=0.000000D+00 E= 7.443906D-01
MO Center= -1.1D+00, 8.7D-01, 3.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.623367 4 C s 184 -7.030711 7 C s
43 -6.523487 2 C s 155 5.713473 6 C s
39 5.157448 2 C s 73 -3.440565 3 C px
45 -3.422588 2 C py 185 -2.865695 7 C px
74 -2.787791 3 C py 102 -2.604282 4 C px
Vector 137 Occ=0.000000D+00 E= 7.625731D-01
MO Center= -1.3D-01, 1.7D-01, 5.4D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.612988 7 C s 39 7.099766 2 C s
213 -5.397093 8 N s 155 5.036757 6 C s
101 4.529085 4 C s 43 -4.122892 2 C s
156 -3.765053 6 C px 128 -3.117646 5 C py
74 -3.088565 3 C py 14 -2.910488 1 O s
Vector 138 Occ=0.000000D+00 E= 7.770210D-01
MO Center= -6.6D-01, 1.3D+00, 1.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.243749 2 C py 128 -8.702122 5 C py
69 8.160436 3 C px 184 7.494839 7 C s
98 6.732113 4 C px 68 -6.380024 3 C s
185 -6.218181 7 C px 70 6.060752 3 C py
99 -5.878960 4 C py 101 5.494646 4 C s
Vector 139 Occ=0.000000D+00 E= 7.898091D-01
MO Center= 5.8D-02, 6.4D-01, -3.7D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.117457 7 C s 72 -7.717404 3 C s
41 7.122174 2 C py 132 5.424667 5 C py
155 -5.386616 6 C s 157 -5.121832 6 C py
102 -5.068282 4 C px 130 4.880560 5 C s
126 4.230778 5 C s 69 4.074607 3 C px
Vector 140 Occ=0.000000D+00 E= 8.028465D-01
MO Center= 2.9D-01, 3.7D-01, 2.5D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.078325 3 C s 130 -10.008341 5 C s
102 7.222388 4 C px 132 -7.024716 5 C py
68 -6.956325 3 C s 155 5.515072 6 C s
101 5.323362 4 C s 159 -5.164862 6 C s
103 -4.255029 4 C py 14 4.156259 1 O s
Vector 141 Occ=0.000000D+00 E= 8.122504D-01
MO Center= 7.1D-02, -6.8D-01, -1.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.867230 8 N s 72 6.449571 3 C s
126 5.456162 5 C s 155 5.102910 6 C s
41 4.574254 2 C py 102 4.411320 4 C px
130 -4.273880 5 C s 184 4.253129 7 C s
68 -4.189293 3 C s 132 -3.979648 5 C py
Vector 142 Occ=0.000000D+00 E= 8.264341D-01
MO Center= 1.7D-01, -1.9D-01, 4.8D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.064440 5 C s 157 -7.006532 6 C py
213 -6.467122 8 N s 217 5.831359 8 N s
102 -5.649543 4 C px 72 -5.585445 3 C s
41 5.207484 2 C py 132 5.207238 5 C py
39 -4.839940 2 C s 189 4.462463 7 C px
Vector 143 Occ=0.000000D+00 E= 8.545506D-01
MO Center= 1.8D-01, 1.6D-01, -1.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.661580 7 C s 156 11.344028 6 C px
128 9.020574 5 C py 97 -8.120784 4 C s
213 -7.084509 8 N s 185 5.830707 7 C px
72 -5.143999 3 C s 40 -4.963321 2 C px
98 -4.331354 4 C px 101 -4.303713 4 C s
Vector 144 Occ=0.000000D+00 E= 8.685607D-01
MO Center= 2.0D-01, 1.8D-01, -4.3D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.674455 3 C s 130 -11.261480 5 C s
132 -9.178544 5 C py 101 7.675305 4 C s
159 -6.605173 6 C s 102 6.001992 4 C px
156 -5.427200 6 C px 217 5.342407 8 N s
126 4.951161 5 C s 157 -4.828188 6 C py
Vector 145 Occ=0.000000D+00 E= 8.765079D-01
MO Center= -3.7D-01, -2.7D-01, 6.9D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 6.518299 7 C px 73 6.332098 3 C px
217 -6.207293 8 N s 72 6.154053 3 C s
275 5.911244 10 O s 130 -5.761234 5 C s
43 5.245141 2 C s 44 -5.148168 2 C px
184 5.002296 7 C s 160 -4.921597 6 C px
Vector 146 Occ=0.000000D+00 E= 9.038370D-01
MO Center= -1.1D-01, 3.1D-01, 1.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.188404 7 C s 97 -7.735321 4 C s
156 7.657301 6 C px 304 7.333342 11 O s
72 7.082750 3 C s 130 -6.984483 5 C s
127 -6.262228 5 C px 102 6.120849 4 C px
128 5.894658 5 C py 43 5.688804 2 C s
Vector 147 Occ=0.000000D+00 E= 9.129473D-01
MO Center= -2.1D-01, 5.7D-01, 3.6D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.091721 4 C s 72 14.039922 3 C s
43 -11.916182 2 C s 130 -9.644713 5 C s
40 8.098945 2 C px 14 7.543218 1 O s
159 -7.184532 6 C s 45 -7.104150 2 C py
132 -6.817211 5 C py 188 -5.804201 7 C s
Vector 148 Occ=0.000000D+00 E= 9.329481D-01
MO Center= 1.2D-01, 1.2D-01, 1.5D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.614243 3 C s 155 -8.030842 6 C s
130 -7.157094 5 C s 132 -6.269208 5 C py
102 5.688082 4 C px 128 -5.087286 5 C py
304 4.382934 11 O s 68 -4.030502 3 C s
184 3.952785 7 C s 97 3.737864 4 C s
Vector 149 Occ=0.000000D+00 E= 9.407745D-01
MO Center= -7.9D-01, 7.8D-01, 9.7D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.852958 2 C s 101 -9.699162 4 C s
45 5.714031 2 C py 73 5.600401 3 C px
213 4.976382 8 N s 184 4.474442 7 C s
14 -4.354382 1 O s 40 -3.749866 2 C px
102 3.381821 4 C px 157 2.962851 6 C py
Vector 150 Occ=0.000000D+00 E= 9.691846D-01
MO Center= -1.4D-01, 6.1D-01, 1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 6.202686 6 C py 213 5.989080 8 N s
101 -5.652410 4 C s 43 5.252840 2 C s
68 4.737845 3 C s 304 -3.561107 11 O s
72 -3.276571 3 C s 45 3.131557 2 C py
70 -3.130815 3 C py 14 -3.090354 1 O s
Vector 151 Occ=0.000000D+00 E= 9.961689D-01
MO Center= -1.5D-01, 2.3D-02, -2.9D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.787022 3 C s 130 -6.962055 5 C s
101 6.103593 4 C s 97 -5.362546 4 C s
126 5.171712 5 C s 132 -4.912682 5 C py
157 -4.824192 6 C py 68 4.446281 3 C s
43 -3.899188 2 C s 159 -3.540479 6 C s
Vector 152 Occ=0.000000D+00 E= 1.018538D+00
MO Center= 7.8D-01, 3.5D-01, -2.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.868562 6 C s 101 6.212295 4 C s
304 -5.992270 11 O s 157 5.755028 6 C py
131 5.377207 5 C px 128 5.343708 5 C py
43 -4.746015 2 C s 126 -4.352341 5 C s
39 3.759853 2 C s 242 3.269196 9 O s
Vector 153 Occ=0.000000D+00 E= 1.022244D+00
MO Center= -3.0D-01, -5.6D-02, 1.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.985833 2 C s 72 -8.781850 3 C s
97 8.637545 4 C s 68 -8.560118 3 C s
155 6.844796 6 C s 130 6.286751 5 C s
132 5.658259 5 C py 101 -5.462058 4 C s
70 4.957470 3 C py 99 -3.877021 4 C py
Vector 154 Occ=0.000000D+00 E= 1.023817D+00
MO Center= -8.2D-01, -5.8D-02, 1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.932715 3 C s 130 -9.456418 5 C s
155 -9.045688 6 C s 97 -8.306676 4 C s
68 7.956432 3 C s 126 7.420685 5 C s
102 6.289205 4 C px 132 -5.969130 5 C py
304 5.761372 11 O s 14 -5.481926 1 O s
Vector 155 Occ=0.000000D+00 E= 1.026112D+00
MO Center= -3.1D-01, -4.2D-01, -7.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.672817 3 C s 97 -10.143262 4 C s
68 8.206550 3 C s 130 -8.116788 5 C s
132 -6.185794 5 C py 101 5.112145 4 C s
128 5.017686 5 C py 102 4.654957 4 C px
213 4.522641 8 N s 275 -4.480696 10 O s
Vector 156 Occ=0.000000D+00 E= 1.041681D+00
MO Center= 1.9D-01, -4.1D-02, -1.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.262949 3 C s 101 14.875177 4 C s
130 -12.399437 5 C s 126 12.217276 5 C s
184 -10.415059 7 C s 132 -9.604569 5 C py
43 -9.221729 2 C s 159 -8.542697 6 C s
45 -7.381175 2 C py 155 -7.183094 6 C s
Vector 157 Occ=0.000000D+00 E= 1.048269D+00
MO Center= 2.3D-01, -1.0D-01, -1.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 23.127001 5 C s 97 -21.853630 4 C s
68 21.361211 3 C s 39 -16.539789 2 C s
155 -14.896418 6 C s 184 11.583645 7 C s
99 8.613006 4 C py 127 -8.563024 5 C px
72 -7.846843 3 C s 70 -7.796979 3 C py
Vector 158 Occ=0.000000D+00 E= 1.051296D+00
MO Center= 1.4D-01, 6.7D-02, 2.1D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -9.550411 3 C s 39 9.136569 2 C s
130 6.807005 5 C s 184 -6.582317 7 C s
97 6.099227 4 C s 132 5.859289 5 C py
155 5.183685 6 C s 102 -5.096729 4 C px
213 -4.726876 8 N s 68 -4.044978 3 C s
Vector 159 Occ=0.000000D+00 E= 1.055919D+00
MO Center= 9.9D-01, -6.7D-01, -3.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.669790 3 C s 155 13.325409 6 C s
39 12.489023 2 C s 68 -11.395370 3 C s
184 -9.693771 7 C s 130 -9.463230 5 C s
126 -8.699527 5 C s 97 7.549346 4 C s
132 -7.274132 5 C py 159 -7.254458 6 C s
Vector 160 Occ=0.000000D+00 E= 1.068226D+00
MO Center= -1.3D+00, 7.6D-02, 3.5D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.497821 6 C s 72 5.865405 3 C s
126 -5.352834 5 C s 130 -3.657754 5 C s
132 -3.576105 5 C py 156 2.982719 6 C px
128 2.800161 5 C py 157 2.731177 6 C py
101 2.392930 4 C s 159 -2.292906 6 C s
Vector 161 Occ=0.000000D+00 E= 1.072222D+00
MO Center= -2.6D-01, 1.2D-01, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.184811 2 C s 126 -15.130897 5 C s
97 14.333307 4 C s 184 -12.835679 7 C s
68 -12.304914 3 C s 155 7.552740 6 C s
186 -6.305875 7 C py 99 -6.021000 4 C py
101 5.229394 4 C s 157 4.828008 6 C py
Vector 162 Occ=0.000000D+00 E= 1.081035D+00
MO Center= 8.8D-02, -3.6D-01, 1.8D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -17.798457 6 C s 126 17.154806 5 C s
184 13.279813 7 C s 39 -9.058479 2 C s
157 -8.957755 6 C py 68 7.720531 3 C s
186 5.756480 7 C py 72 5.165068 3 C s
128 -4.621917 5 C py 127 -4.228464 5 C px
Vector 163 Occ=0.000000D+00 E= 1.092419D+00
MO Center= -4.8D-01, 4.7D-02, -6.0D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.740874 2 C s 72 -8.278487 3 C s
97 8.300678 4 C s 126 -8.270069 5 C s
101 -6.202612 4 C s 275 -5.931183 10 O s
130 5.804129 5 C s 157 5.144847 6 C py
214 -4.621765 8 N px 186 -4.339404 7 C py
Vector 164 Occ=0.000000D+00 E= 1.095894D+00
MO Center= 6.6D-01, -4.7D-01, 3.5D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.261680 3 C s 275 -8.627978 10 O s
132 -5.757655 5 C py 130 -5.722958 5 C s
217 5.496603 8 N s 39 -5.119020 2 C s
159 -3.926135 6 C s 101 3.898931 4 C s
219 -3.614559 8 N py 246 3.456243 9 O s
Vector 165 Occ=0.000000D+00 E= 1.108918D+00
MO Center= -3.9D-01, 3.0D-01, 2.5D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 18.592567 7 C s 72 10.936868 3 C s
126 10.688180 5 C s 217 -9.619378 8 N s
155 -9.427495 6 C s 39 -9.046387 2 C s
186 8.827430 7 C py 157 -8.661795 6 C py
97 -8.353855 4 C s 101 8.135017 4 C s
Vector 166 Occ=0.000000D+00 E= 1.116214D+00
MO Center= -5.4D-02, 4.6D-01, 4.9D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.276455 5 C s 101 -9.114215 4 C s
43 8.726432 2 C s 73 5.151546 3 C px
39 -4.714590 2 C s 45 4.450126 2 C py
68 3.845229 3 C s 157 -3.688848 6 C py
156 -3.654144 6 C px 128 -3.633247 5 C py
Vector 167 Occ=0.000000D+00 E= 1.127594D+00
MO Center= -9.0D-02, -5.7D-02, -6.5D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 21.809073 7 C s 68 13.216019 3 C s
155 -12.995225 6 C s 39 -11.552542 2 C s
97 -8.062821 4 C s 156 7.986400 6 C px
126 6.622388 5 C s 127 -6.624119 5 C px
186 6.546646 7 C py 217 -6.124564 8 N s
Vector 168 Occ=0.000000D+00 E= 1.132971D+00
MO Center= 2.9D-01, 5.0D-01, -1.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -13.222654 4 C s 97 -12.469017 4 C s
43 12.261919 2 C s 68 11.197403 3 C s
217 -8.245810 8 N s 73 7.067352 3 C px
45 6.045697 2 C py 99 5.990201 4 C py
128 5.426168 5 C py 156 5.261338 6 C px
Vector 169 Occ=0.000000D+00 E= 1.150494D+00
MO Center= -2.3D-01, -4.2D-02, -1.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.023579 4 C s 184 -11.615399 7 C s
155 8.001265 6 C s 101 -6.496020 4 C s
43 6.094739 2 C s 185 -5.805528 7 C px
39 -5.482874 2 C s 69 -4.664513 3 C px
68 -4.493132 3 C s 127 4.293522 5 C px
Vector 170 Occ=0.000000D+00 E= 1.155751D+00
MO Center= 2.0D-01, -2.4D-01, 3.1D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -12.124610 5 C s 217 -11.562924 8 N s
184 -11.445440 7 C s 39 11.380669 2 C s
72 -10.007568 3 C s 246 9.482907 9 O s
97 9.387831 4 C s 155 9.379305 6 C s
130 7.942640 5 C s 40 6.933980 2 C px
Vector 171 Occ=0.000000D+00 E= 1.163964D+00
MO Center= -5.4D-01, 2.2D-01, 2.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.958135 3 C s 184 12.877533 7 C s
97 -11.044731 4 C s 155 -8.112734 6 C s
40 -7.100018 2 C px 101 7.023199 4 C s
43 -5.539896 2 C s 70 -5.521623 3 C py
156 4.701708 6 C px 186 4.510561 7 C py
Vector 172 Occ=0.000000D+00 E= 1.181567D+00
MO Center= -6.7D-01, 5.5D-01, 4.6D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 11.266561 2 C px 68 -9.852909 3 C s
10 9.033575 1 O s 126 -8.277039 5 C s
72 -8.063852 3 C s 97 7.747570 4 C s
101 -7.495371 4 C s 70 6.597808 3 C py
184 -5.386822 7 C s 39 5.317999 2 C s
Vector 173 Occ=0.000000D+00 E= 1.190199D+00
MO Center= -1.8D-01, 1.3D+00, -1.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 19.877613 3 C s 155 -12.774704 6 C s
97 -10.215696 4 C s 184 8.746071 7 C s
39 -7.018953 2 C s 98 6.865492 4 C px
157 -5.982620 6 C py 127 -5.156253 5 C px
69 5.033424 3 C px 70 -4.939619 3 C py
Vector 174 Occ=0.000000D+00 E= 1.208305D+00
MO Center= 3.7D-01, -3.8D-01, -1.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.798325 10 O s 217 -8.708965 8 N s
126 -7.560398 5 C s 39 7.288449 2 C s
97 7.314669 4 C s 68 -6.528150 3 C s
155 5.399300 6 C s 219 4.868869 8 N py
127 4.820552 5 C px 99 -4.484598 4 C py
Vector 175 Occ=0.000000D+00 E= 1.210452D+00
MO Center= -3.1D-01, -2.3D-01, 5.7D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.077756 5 C s 275 10.943982 10 O s
72 -10.406316 3 C s 68 7.485121 3 C s
130 6.702709 5 C s 246 -6.664471 9 O s
132 6.194505 5 C py 156 -6.056302 6 C px
217 -5.827686 8 N s 127 -5.749969 5 C px
Vector 176 Occ=0.000000D+00 E= 1.223210D+00
MO Center= 6.1D-01, 1.0D-01, -9.1D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.826316 2 C s 217 -9.763726 8 N s
101 7.860734 4 C s 43 -6.212671 2 C s
184 -5.887162 7 C s 213 5.488171 8 N s
271 -4.605335 10 O s 242 -4.475891 9 O s
275 4.432484 10 O s 73 -4.306572 3 C px
Vector 177 Occ=0.000000D+00 E= 1.235592D+00
MO Center= 2.7D-01, -2.8D-01, -1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -16.207926 8 N s 246 15.688154 9 O s
126 15.239979 5 C s 39 -13.830732 2 C s
184 12.280451 7 C s 155 -8.521623 6 C s
218 -8.078229 8 N px 40 -7.320391 2 C px
161 -7.282849 6 C py 160 6.937952 6 C px
Vector 178 Occ=0.000000D+00 E= 1.237682D+00
MO Center= 2.8D-01, -5.6D-01, -5.9D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.371462 7 C s 39 -8.081325 2 C s
155 -6.982371 6 C s 40 -6.768127 2 C px
68 6.263535 3 C s 43 -6.044925 2 C s
246 -5.549277 9 O s 10 -5.485666 1 O s
102 -4.990277 4 C px 218 4.891932 8 N px
Vector 179 Occ=0.000000D+00 E= 1.264458D+00
MO Center= 4.3D-01, -6.0D-01, -1.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -11.717644 10 O s 72 11.092415 3 C s
126 8.724373 5 C s 246 8.400331 9 O s
39 -8.222133 2 C s 271 8.024010 10 O s
132 -7.931019 5 C py 242 -7.775069 9 O s
184 -7.049797 7 C s 130 -6.512887 5 C s
Vector 180 Occ=0.000000D+00 E= 1.271024D+00
MO Center= -1.6D-01, 6.9D-01, 6.1D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.354769 3 C s 155 -15.186374 6 C s
43 -13.638193 2 C s 101 12.921361 4 C s
98 12.598981 4 C px 69 10.769919 3 C px
97 -9.536697 4 C s 128 -9.308103 5 C py
73 -8.802948 3 C px 72 -7.587507 3 C s
Vector 181 Occ=0.000000D+00 E= 1.276444D+00
MO Center= 4.2D-01, -2.3D-01, 3.7D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 23.796565 2 C s 68 -19.822428 3 C s
97 18.928969 4 C s 184 -16.401262 7 C s
127 13.803068 5 C px 155 13.605540 6 C s
126 -11.551838 5 C s 157 9.464015 6 C py
186 -9.435134 7 C py 40 9.101534 2 C px
Vector 182 Occ=0.000000D+00 E= 1.288907D+00
MO Center= -2.2D-01, 1.6D-02, 2.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.456438 4 C s 69 -7.504755 3 C px
155 -6.640855 6 C s 217 6.655767 8 N s
41 -5.671405 2 C py 43 5.106529 2 C s
101 -5.051388 4 C s 102 4.871213 4 C px
72 4.821380 3 C s 213 -4.782594 8 N s
Vector 183 Occ=0.000000D+00 E= 1.299815D+00
MO Center= -7.2D-01, 2.9D-01, 7.5D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 13.789699 6 C s 184 10.190112 7 C s
72 -9.613997 3 C s 217 -9.196890 8 N s
68 -8.390860 3 C s 41 8.129761 2 C py
39 -6.443638 2 C s 130 6.315652 5 C s
126 -6.222313 5 C s 97 5.597930 4 C s
Vector 184 Occ=0.000000D+00 E= 1.318923D+00
MO Center= -5.1D-01, 3.1D-01, 8.3D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.290622 3 C s 39 -12.597345 2 C s
97 -12.433108 4 C s 126 9.752147 5 C s
70 -5.133628 3 C py 99 5.151157 4 C py
40 -4.987162 2 C px 127 -4.903474 5 C px
10 -4.405161 1 O s 155 4.419462 6 C s
Vector 185 Occ=0.000000D+00 E= 1.330351D+00
MO Center= -5.5D-02, 4.0D-01, 6.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.813293 6 C s 184 -12.563843 7 C s
97 -11.592964 4 C s 68 10.782261 3 C s
156 -6.237658 6 C px 126 4.873626 5 C s
217 -4.869193 8 N s 185 -4.787516 7 C px
98 4.187368 4 C px 151 -3.795239 6 C s
Vector 186 Occ=0.000000D+00 E= 1.347353D+00
MO Center= -5.3D-01, 8.4D-01, 7.5D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.937290 6 C s 184 -8.398676 7 C s
39 6.229827 2 C s 126 -6.251761 5 C s
186 -4.943467 7 C py 40 4.395517 2 C px
10 3.950488 1 O s 157 3.739170 6 C py
68 -3.394748 3 C s 72 -3.310469 3 C s
Vector 187 Occ=0.000000D+00 E= 1.354283D+00
MO Center= 1.7D-01, 1.2D+00, 6.6D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 21.506636 7 C s 155 -14.227776 6 C s
97 -9.688627 4 C s 127 -9.544416 5 C px
156 8.480486 6 C px 39 -8.021459 2 C s
157 -7.427443 6 C py 300 6.371097 11 O s
213 -6.228262 8 N s 40 -6.191415 2 C px
Vector 188 Occ=0.000000D+00 E= 1.368839D+00
MO Center= -4.2D-01, 1.4D+00, 7.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.158061 5 C s 68 -9.878816 3 C s
155 -8.246499 6 C s 98 -6.747486 4 C px
69 -6.422060 3 C px 41 -5.680699 2 C py
99 5.053972 4 C py 74 -4.658541 3 C py
128 4.234724 5 C py 70 -3.537234 3 C py
Vector 189 Occ=0.000000D+00 E= 1.380196D+00
MO Center= -1.0D+00, 9.2D-01, 1.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 13.992907 6 C px 128 12.444398 5 C py
185 9.492351 7 C px 39 -9.145053 2 C s
184 8.372714 7 C s 126 -6.914758 5 C s
98 -6.450713 4 C px 41 -6.368997 2 C py
70 -6.058042 3 C py 157 5.800573 6 C py
Vector 190 Occ=0.000000D+00 E= 1.400104D+00
MO Center= -1.3D-01, 4.0D-01, 2.9D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 23.744701 5 C s 39 14.069920 2 C s
97 -12.464085 4 C s 155 -11.227029 6 C s
127 -9.302200 5 C px 101 7.576949 4 C s
300 6.754834 11 O s 184 -6.648125 7 C s
72 6.008423 3 C s 99 5.690920 4 C py
Vector 191 Occ=0.000000D+00 E= 1.403990D+00
MO Center= 3.7D-01, 6.6D-01, -1.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.422321 4 C s 126 -9.794819 5 C s
127 9.730221 5 C px 155 8.806198 6 C s
72 -7.815618 3 C s 300 -7.555740 11 O s
157 5.941833 6 C py 130 5.821753 5 C s
304 -4.359537 11 O s 69 -4.318261 3 C px
Vector 192 Occ=0.000000D+00 E= 1.410787D+00
MO Center= -9.3D-02, 6.3D-01, 6.6D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -10.799703 3 C s 39 10.653489 2 C s
130 9.828176 5 C s 43 -9.353071 2 C s
102 -9.334701 4 C px 73 -7.873144 3 C px
155 7.880044 6 C s 184 -7.715029 7 C s
101 7.164309 4 C s 132 6.324074 5 C py
Vector 193 Occ=0.000000D+00 E= 1.422234D+00
MO Center= -1.2D+00, 4.5D-01, 1.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.672727 3 C s 41 -12.373410 2 C py
185 10.637969 7 C px 157 8.552490 6 C py
128 8.316068 5 C py 156 7.570885 6 C px
97 -7.195288 4 C s 70 -7.117144 3 C py
10 -6.379405 1 O s 72 6.036939 3 C s
Vector 194 Occ=0.000000D+00 E= 1.447122D+00
MO Center= -2.2D-01, 6.5D-01, 6.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 24.579618 2 C s 155 22.241301 6 C s
184 -21.974005 7 C s 97 20.877921 4 C s
68 -20.626102 3 C s 126 -20.044953 5 C s
72 10.921753 3 C s 43 10.117363 2 C s
102 8.557038 4 C px 186 -8.358353 7 C py
Vector 195 Occ=0.000000D+00 E= 1.460662D+00
MO Center= 1.5D-01, -3.1D-01, 2.8D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 21.591788 6 C s 39 16.798874 2 C s
184 -15.723491 7 C s 126 -12.900538 5 C s
68 -12.646102 3 C s 97 12.071151 4 C s
186 -5.953522 7 C py 40 5.869640 2 C px
127 5.648032 5 C px 98 -4.553416 4 C px
Vector 196 Occ=0.000000D+00 E= 1.467506D+00
MO Center= -2.9D-01, 4.6D-01, 6.0D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 28.778171 7 C s 155 -21.864000 6 C s
126 19.844700 5 C s 68 17.260514 3 C s
97 -17.061157 4 C s 43 15.632919 2 C s
101 -15.082708 4 C s 39 -14.511855 2 C s
156 11.755168 6 C px 102 11.661627 4 C px
Vector 197 Occ=0.000000D+00 E= 1.485005D+00
MO Center= 4.4D-01, 1.3D+00, -9.2D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 25.001430 4 C s 68 -19.043530 3 C s
39 16.618768 2 C s 126 -16.078070 5 C s
155 15.006613 6 C s 184 -14.074669 7 C s
156 -6.730393 6 C px 127 6.486365 5 C px
132 -5.221055 5 C py 185 -5.171773 7 C px
Vector 198 Occ=0.000000D+00 E= 1.515254D+00
MO Center= -1.0D-01, 4.2D-01, 4.2D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.155100 5 C s 157 -7.320070 6 C py
213 -5.332618 8 N s 73 -5.119185 3 C px
130 4.612875 5 C s 72 -4.221585 3 C s
127 -3.957497 5 C px 41 3.801193 2 C py
70 3.661212 3 C py 185 -3.279947 7 C px
Vector 199 Occ=0.000000D+00 E= 1.539678D+00
MO Center= 2.4D-01, -6.2D-01, -4.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.362435 3 C s 97 -6.294075 4 C s
43 -6.210342 2 C s 102 -5.058306 4 C px
73 -4.655937 3 C px 185 4.512400 7 C px
41 -4.473519 2 C py 132 3.965415 5 C py
101 3.843276 4 C s 190 3.857456 7 C py
Vector 200 Occ=0.000000D+00 E= 1.562929D+00
MO Center= 1.8D-02, -7.6D-01, 7.5D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -12.654071 8 N s 126 12.349565 5 C s
155 -11.512279 6 C s 157 -10.111418 6 C py
97 -9.939329 4 C s 127 -8.803940 5 C px
184 7.518382 7 C s 156 6.934107 6 C px
68 6.209931 3 C s 101 5.352576 4 C s
Vector 201 Occ=0.000000D+00 E= 1.611975D+00
MO Center= -4.1D-01, -1.0D-01, 8.8D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.472311 7 C s 101 -5.377587 4 C s
43 5.191411 2 C s 73 4.051226 3 C px
97 -4.020834 4 C s 156 2.965767 6 C px
213 -2.957356 8 N s 45 2.740795 2 C py
351 -2.612646 15 H s 190 -2.514577 7 C py
Vector 202 Occ=0.000000D+00 E= 1.639005D+00
MO Center= 3.2D-01, -3.8D-01, 5.9D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.331049 3 C s 102 3.504128 4 C px
132 -3.357676 5 C py 130 -3.068632 5 C s
184 2.994755 7 C s 39 -2.961072 2 C s
43 2.966958 2 C s 73 2.747926 3 C px
97 2.403244 4 C s 215 2.411765 8 N py
Vector 203 Occ=0.000000D+00 E= 1.654889D+00
MO Center= -3.0D-02, -3.6D-01, -2.4D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.117808 4 C s 126 -5.736349 5 C s
68 -5.563111 3 C s 157 5.493685 6 C py
184 -5.408207 7 C s 69 -4.081112 3 C px
127 3.860895 5 C px 98 -3.840313 4 C px
39 3.621443 2 C s 213 3.528491 8 N s
Vector 204 Occ=0.000000D+00 E= 1.706585D+00
MO Center= 1.0D+00, -3.3D-01, -1.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.700882 8 N s 157 5.581205 6 C py
215 5.397524 8 N py 68 4.538563 3 C s
155 -4.443365 6 C s 97 -3.363778 4 C s
214 -3.379994 8 N px 39 -3.048350 2 C s
40 -2.510567 2 C px 72 2.156395 3 C s
Vector 205 Occ=0.000000D+00 E= 1.741563D+00
MO Center= 3.8D-01, -8.1D-01, -8.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.197749 7 C s 156 6.145330 6 C px
155 -4.489948 6 C s 214 -4.221372 8 N px
39 -3.775699 2 C s 242 3.265888 9 O s
271 -3.199766 10 O s 185 2.965565 7 C px
216 2.439913 8 N pz 40 -2.260371 2 C px
Vector 206 Occ=0.000000D+00 E= 1.751730D+00
MO Center= -6.5D-01, 2.0D-01, 4.1D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 6.815994 6 C py 213 5.283516 8 N s
184 -4.719362 7 C s 215 4.739148 8 N py
126 -4.375503 5 C s 72 3.985568 3 C s
156 -3.879559 6 C px 127 3.449981 5 C px
132 -2.650640 5 C py 101 2.573475 4 C s
Vector 207 Occ=0.000000D+00 E= 1.758084D+00
MO Center= -4.2D-02, -4.1D-01, 8.7D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.762299 5 C s 97 -3.315904 4 C s
214 3.142633 8 N px 242 -2.706110 9 O s
157 -2.672712 6 C py 127 -2.412899 5 C px
271 2.370093 10 O s 184 -2.243745 7 C s
216 -2.049316 8 N pz 155 -1.868781 6 C s
Vector 208 Occ=0.000000D+00 E= 1.802032D+00
MO Center= 7.3D-01, -9.4D-01, -1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 16.134519 8 N s 217 -8.765419 8 N s
157 4.898607 6 C py 209 -3.491028 8 N s
126 -3.411802 5 C s 215 2.980003 8 N py
102 2.815890 4 C px 232 -2.827522 8 N dzz
72 2.673432 3 C s 43 2.632220 2 C s
Vector 209 Occ=0.000000D+00 E= 1.863209D+00
MO Center= -1.6D-01, 1.4D+00, 5.2D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.576204 3 C s 98 5.188781 4 C px
97 -4.844926 4 C s 112 4.735035 4 C dxy
69 4.575548 3 C px 83 4.575770 3 C dxy
156 -3.154431 6 C px 43 -2.977372 2 C s
101 2.852125 4 C s 128 -2.694030 5 C py
Vector 210 Occ=0.000000D+00 E= 1.873143D+00
MO Center= 1.9D-02, 4.3D-01, 6.3D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.712657 8 N s 43 1.882408 2 C s
156 1.800791 6 C px 144 1.730127 5 C dyz
185 1.731680 7 C px 97 1.664332 4 C s
217 -1.672332 8 N s 209 -1.579137 8 N s
171 1.558183 6 C dxz 57 -1.533163 2 C dyz
Vector 211 Occ=0.000000D+00 E= 1.883111D+00
MO Center= 1.1D-01, 1.7D-01, 5.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.937682 3 C s 184 4.522072 7 C s
155 -3.532160 6 C s 101 3.104417 4 C s
56 -2.824927 2 C dyy 130 -2.807111 5 C s
132 -2.806102 5 C py 68 2.696257 3 C s
40 -2.371498 2 C px 156 2.355916 6 C px
Vector 212 Occ=0.000000D+00 E= 1.906992D+00
MO Center= -3.5D-01, 3.2D-01, -6.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.026830 4 C s 68 -4.053678 3 C s
127 4.027226 5 C px 126 -4.004426 5 C s
157 3.691198 6 C py 155 3.493969 6 C s
213 -3.347333 8 N s 39 2.990594 2 C s
143 -2.762746 5 C dyy 184 -2.566059 7 C s
Vector 213 Occ=0.000000D+00 E= 1.917666D+00
MO Center= -1.0D+00, 4.0D-01, 1.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.955120 4 C s 68 -8.036088 3 C s
184 -7.296975 7 C s 155 6.679005 6 C s
127 6.567746 5 C px 126 -5.988586 5 C s
39 5.922031 2 C s 40 5.041608 2 C px
56 4.753580 2 C dyy 157 4.685712 6 C py
Vector 214 Occ=0.000000D+00 E= 1.941571D+00
MO Center= -3.6D-01, -6.5D-03, 1.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.123356 6 C s 128 2.063722 5 C py
69 -1.923905 3 C px 198 1.907282 7 C dxx
68 -1.887099 3 C s 98 -1.851535 4 C px
56 -1.745287 2 C dyy 199 1.750369 7 C dxy
156 1.620269 6 C px 97 1.566009 4 C s
Vector 215 Occ=0.000000D+00 E= 1.967994D+00
MO Center= -5.3D-02, -4.7D-01, -6.5D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.015350 7 C s 97 -7.392363 4 C s
68 6.992776 3 C s 155 -7.021871 6 C s
156 6.051846 6 C px 40 -5.784606 2 C px
39 -4.861246 2 C s 185 4.525793 7 C px
127 -3.881792 5 C px 201 3.125044 7 C dyy
Vector 216 Occ=0.000000D+00 E= 2.031339D+00
MO Center= -7.6D-01, 4.9D-01, 1.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -6.857674 7 C s 39 6.431087 2 C s
213 6.146282 8 N s 101 -5.454026 4 C s
43 5.246423 2 C s 156 -5.069529 6 C px
127 4.700722 5 C px 155 4.669569 6 C s
53 -4.530248 2 C dxx 97 3.882545 4 C s
Vector 217 Occ=0.000000D+00 E= 2.066339D+00
MO Center= 8.7D-01, -1.2D+00, -1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.833532 4 C s 157 -2.676634 6 C py
156 -2.487572 6 C px 72 2.435287 3 C s
213 -2.370282 8 N s 128 -2.340175 5 C py
126 2.287826 5 C s 43 -2.218457 2 C s
184 -2.179218 7 C s 142 -1.682108 5 C dxz
Vector 218 Occ=0.000000D+00 E= 2.120112D+00
MO Center= -1.3D-01, 4.2D-01, 1.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.736756 3 C s 213 6.065793 8 N s
102 5.619654 4 C px 199 5.231561 7 C dxy
170 4.924676 6 C dxy 130 -4.808783 5 C s
331 4.817503 13 H s 85 -4.734584 3 C dyy
351 -4.633299 15 H s 64 -4.567639 3 C s
Vector 219 Occ=0.000000D+00 E= 2.167123D+00
MO Center= 2.6D-01, -4.3D-01, -3.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 6.627565 4 C dxy 341 -6.571870 14 H s
83 6.186184 3 C dxy 331 6.214184 13 H s
10 -5.347747 1 O s 140 -5.112715 5 C dxx
114 5.047706 4 C dyy 85 -4.731256 3 C dyy
351 4.668139 15 H s 199 -4.530213 7 C dxy
Vector 220 Occ=0.000000D+00 E= 2.193173D+00
MO Center= 8.7D-01, -1.4D+00, -1.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.565744 8 N s 72 -3.131356 3 C s
232 -3.043942 8 N dzz 130 2.978111 5 C s
43 -2.902164 2 C s 73 -2.718173 3 C px
230 -2.577996 8 N dyy 101 2.535482 4 C s
102 -2.488064 4 C px 209 -2.482741 8 N s
Vector 221 Occ=0.000000D+00 E= 2.252380D+00
MO Center= -1.5D+00, 2.8D-01, 2.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.112005 3 C s 321 -5.921178 12 H s
10 5.438474 1 O s 43 5.423390 2 C s
130 -5.343177 5 C s 73 5.258905 3 C px
39 -4.607312 2 C s 102 4.536567 4 C px
101 -4.346124 4 C s 12 4.160461 1 O py
Vector 222 Occ=0.000000D+00 E= 2.272514D+00
MO Center= 1.2D+00, 4.4D-01, -1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 11.160626 11 O s 72 -7.740815 3 C s
361 -7.140741 16 H s 68 5.927915 3 C s
302 5.271310 11 O py 213 -5.096526 8 N s
130 5.070824 5 C s 39 -4.889715 2 C s
132 4.905125 5 C py 155 -4.429242 6 C s
Vector 223 Occ=0.000000D+00 E= 2.304917D+00
MO Center= 4.5D-01, -4.5D-02, -8.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 -4.756796 11 O s 127 4.461706 5 C px
170 3.941228 6 C dxy 155 3.874880 6 C s
72 3.198452 3 C s 101 3.192977 4 C s
199 2.827375 7 C dxy 301 2.740171 11 O px
97 2.579696 4 C s 43 -2.331905 2 C s
Vector 224 Occ=0.000000D+00 E= 2.349758D+00
MO Center= -6.4D-01, 6.0D-01, 9.6D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.624802 1 O s 300 -8.329290 11 O s
97 5.197054 4 C s 53 -5.089673 2 C dxx
184 -4.960367 7 C s 140 4.821920 5 C dxx
127 4.774007 5 C px 40 4.720843 2 C px
155 4.738685 6 C s 68 -4.489577 3 C s
Vector 225 Occ=0.000000D+00 E= 2.397497D+00
MO Center= -6.6D-01, 6.2D-01, 1.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.938099 1 O s 101 -7.635028 4 C s
126 7.220930 5 C s 43 6.377795 2 C s
157 -5.224658 6 C py 213 -5.085924 8 N s
53 -4.772418 2 C dxx 127 -4.556305 5 C px
140 -3.999194 5 C dxx 300 3.951483 11 O s
Vector 226 Occ=0.000000D+00 E= 2.430752D+00
MO Center= 1.4D+00, -1.8D+00, -3.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.375236 9 O s 217 6.122054 8 N s
213 -5.489854 8 N s 271 4.724174 10 O s
243 -3.351349 9 O px 155 -3.325769 6 C s
72 -2.769775 3 C s 215 2.713180 8 N py
214 -2.552328 8 N px 245 2.183708 9 O pz
Vector 227 Occ=0.000000D+00 E= 2.438157D+00
MO Center= -2.5D-01, -3.9D-01, 1.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.880827 3 C s 83 5.835263 3 C dxy
112 5.847056 4 C dxy 331 5.403047 13 H s
271 4.873166 10 O s 341 -4.813716 14 H s
97 -4.783406 4 C s 126 4.487781 5 C s
242 -4.290075 9 O s 72 4.248124 3 C s
Vector 228 Occ=0.000000D+00 E= 2.460166D+00
MO Center= 1.1D-01, -9.5D-02, 2.1D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -8.484689 3 C s 39 7.973035 2 C s
130 6.299866 5 C s 83 -6.143638 3 C dxy
112 -5.884337 4 C dxy 199 5.642986 7 C dxy
68 -5.605409 3 C s 126 -5.245495 5 C s
97 5.187409 4 C s 170 4.903219 6 C dxy
Vector 229 Occ=0.000000D+00 E= 2.468424D+00
MO Center= 5.9D-01, 6.6D-01, -2.7D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 -6.881053 11 O s 97 6.679054 4 C s
68 -5.501568 3 C s 341 4.539337 14 H s
127 4.396191 5 C px 112 -4.283425 4 C dxy
331 -4.269010 13 H s 141 -4.044713 5 C dxy
83 -4.009059 3 C dxy 114 -3.973830 4 C dyy
Vector 230 Occ=0.000000D+00 E= 2.509710D+00
MO Center= 3.2D-01, -4.1D-01, -2.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.822992 4 C s 72 6.333462 3 C s
43 -6.051631 2 C s 130 -4.158104 5 C s
45 -3.754748 2 C py 271 3.496787 10 O s
132 -3.349781 5 C py 159 -3.201934 6 C s
199 -3.085154 7 C dxy 242 -2.969754 9 O s
Vector 231 Occ=0.000000D+00 E= 2.526030D+00
MO Center= -3.6D-01, 5.5D-01, 8.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.485217 3 C s 101 5.302350 4 C s
43 -3.879786 2 C s 130 -3.668211 5 C s
199 -3.225986 7 C dxy 132 -2.964025 5 C py
170 -2.737361 6 C dxy 45 -2.709199 2 C py
351 2.468040 15 H s 159 -2.417433 6 C s
Vector 232 Occ=0.000000D+00 E= 2.601861D+00
MO Center= 1.1D+00, -1.7D+00, -2.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.146735 8 N s 300 -3.839973 11 O s
157 3.504301 6 C py 155 3.445344 6 C s
126 -3.142302 5 C s 127 2.934630 5 C px
169 -2.906204 6 C dxx 228 2.777159 8 N dxy
184 -2.612643 7 C s 275 -2.609403 10 O s
Vector 233 Occ=0.000000D+00 E= 2.658950D+00
MO Center= -2.3D+00, 9.3D-01, 3.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.548018 3 C s 72 -3.401982 3 C s
39 3.053231 2 C s 14 -2.986818 1 O s
130 2.913865 5 C s 199 -2.433224 7 C dxy
351 2.153845 15 H s 44 -2.133626 2 C px
11 -2.023214 1 O px 56 -2.013058 2 C dyy
Vector 234 Occ=0.000000D+00 E= 2.684670D+00
MO Center= 1.2D+00, 9.1D-01, -1.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.636092 5 C s 156 -2.882239 6 C px
185 -2.893426 7 C px 128 -2.778153 5 C py
157 -2.556738 6 C py 97 2.295999 4 C s
304 -2.228510 11 O s 141 2.183797 5 C dxy
184 -2.161290 7 C s 131 2.133223 5 C px
Vector 235 Occ=0.000000D+00 E= 2.710021D+00
MO Center= -7.8D-01, 1.5D+00, 1.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.250709 3 C s 67 1.106788 3 C pz
184 1.068056 7 C s 97 -1.057444 4 C s
155 -0.884649 6 C s 63 -0.815424 3 C pz
96 0.782884 4 C pz 39 -0.717591 2 C s
38 -0.697282 2 C pz 351 0.683598 15 H s
Vector 236 Occ=0.000000D+00 E= 2.738609D+00
MO Center= -6.5D-01, 1.2D+00, 1.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.419989 5 C s 213 -1.404044 8 N s
157 -1.124821 6 C py 96 1.082307 4 C pz
185 -0.904163 7 C px 39 -0.847007 2 C s
38 -0.826573 2 C pz 67 -0.828560 3 C pz
72 0.823770 3 C s 92 -0.773347 4 C pz
Vector 237 Occ=0.000000D+00 E= 2.782306D+00
MO Center= 1.3D-01, 3.5D-01, -1.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.067072 8 N s 72 1.814150 3 C s
213 1.817044 8 N s 246 -1.649258 9 O s
125 1.384512 5 C pz 130 -1.251711 5 C s
300 -1.219698 11 O s 160 -1.060400 6 C px
183 -1.048952 7 C pz 121 -0.956644 5 C pz
Vector 238 Occ=0.000000D+00 E= 2.804656D+00
MO Center= -4.1D-01, 5.2D-01, 6.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.767643 3 C s 101 3.258653 4 C s
130 -2.865800 5 C s 132 -2.515492 5 C py
331 2.341195 13 H s 341 2.040480 14 H s
300 -1.752320 11 O s 40 -1.680523 2 C px
159 -1.674425 6 C s 68 1.661512 3 C s
Vector 239 Occ=0.000000D+00 E= 2.838684D+00
MO Center= -2.5D-01, 1.5D+00, 4.8D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.182150 5 C s 341 -3.634448 14 H s
184 -3.610784 7 C s 40 3.484382 2 C px
331 -3.314966 13 H s 127 -3.200395 5 C px
39 3.097945 2 C s 155 -2.837811 6 C s
128 -2.539983 5 C py 68 -2.418101 3 C s
Vector 240 Occ=0.000000D+00 E= 2.915892D+00
MO Center= -4.5D-01, 9.6D-01, 6.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.562548 3 C s 101 2.516049 4 C s
184 2.249498 7 C s 126 -1.895026 5 C s
43 -1.691683 2 C s 39 -1.479312 2 C s
132 -1.474509 5 C py 156 1.426087 6 C px
130 -1.374438 5 C s 218 -1.374902 8 N px
Vector 241 Occ=0.000000D+00 E= 2.935309D+00
MO Center= -7.9D-01, 1.4D-01, 1.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.083524 7 C s 186 5.483129 7 C py
155 -5.158615 6 C s 97 4.523340 4 C s
157 -4.545707 6 C py 351 4.504621 15 H s
68 -3.659491 3 C s 213 -3.432638 8 N s
275 -2.936910 10 O s 331 -2.932058 13 H s
Vector 242 Occ=0.000000D+00 E= 2.999478D+00
MO Center= -4.7D-01, 7.5D-01, 8.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.512824 8 N s 213 2.081018 8 N s
246 -2.088053 9 O s 275 -1.653339 10 O s
155 -1.592466 6 C s 72 1.545699 3 C s
130 -1.356162 5 C s 39 1.086788 2 C s
159 -1.040477 6 C s 300 -0.846534 11 O s
Vector 243 Occ=0.000000D+00 E= 3.012224D+00
MO Center= -3.7D-01, 8.3D-01, 5.9D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.170679 8 N s 101 -0.853048 4 C s
125 0.833242 5 C pz 213 0.784457 8 N s
86 -0.748330 3 C dyz 96 -0.721676 4 C pz
72 -0.643050 3 C s 275 -0.642505 10 O s
46 -0.625659 2 C pz 67 0.627959 3 C pz
Vector 244 Occ=0.000000D+00 E= 3.036178D+00
MO Center= -3.1D-01, 8.1D-01, 4.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.551673 5 C s 217 -1.502830 8 N s
72 1.478690 3 C s 213 -1.418753 8 N s
157 -1.109979 6 C py 101 1.088329 4 C s
246 0.990777 9 O s 127 -0.948666 5 C px
132 -0.941554 5 C py 130 -0.933973 5 C s
Vector 245 Occ=0.000000D+00 E= 3.088129D+00
MO Center= -1.2D+00, 7.5D-01, 1.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.867577 1 O s 300 6.015791 11 O s
126 4.703826 5 C s 157 -3.931836 6 C py
14 -3.527067 1 O s 101 -3.374091 4 C s
213 -3.360171 8 N s 43 3.156720 2 C s
127 -3.146110 5 C px 155 -2.955457 6 C s
Vector 246 Occ=0.000000D+00 E= 3.148167D+00
MO Center= 9.2D-01, -1.3D+00, -2.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.943463 8 N s 246 -7.958164 9 O s
242 7.786325 9 O s 271 4.912119 10 O s
275 -4.228324 10 O s 161 3.393997 6 C py
155 3.057844 6 C s 160 -2.779828 6 C px
351 -2.368025 15 H s 157 2.339801 6 C py
Vector 247 Occ=0.000000D+00 E= 3.165417D+00
MO Center= -3.8D-01, 1.1D+00, 7.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 2.916199 11 O s 246 -2.751457 9 O s
217 2.547258 8 N s 68 -2.242110 3 C s
155 -1.996293 6 C s 242 1.954241 9 O s
10 1.900454 1 O s 97 -1.565520 4 C s
40 1.398147 2 C px 218 1.300410 8 N px
Vector 248 Occ=0.000000D+00 E= 3.171770D+00
MO Center= 6.2D-01, -6.2D-01, -6.7D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.095119 10 O s 246 -7.986891 9 O s
97 7.919992 4 C s 271 -6.896841 10 O s
300 -6.925360 11 O s 242 6.556543 9 O s
184 -5.880873 7 C s 155 5.845660 6 C s
68 -5.439918 3 C s 218 4.480254 8 N px
Vector 249 Occ=0.000000D+00 E= 3.179495D+00
MO Center= 1.3D-01, -3.3D-01, 1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.248019 7 C s 275 8.588093 10 O s
300 8.331022 11 O s 68 8.192679 3 C s
97 -7.740935 4 C s 271 -7.394556 10 O s
155 -6.919270 6 C s 10 -5.271482 1 O s
72 -4.847325 3 C s 246 -4.744322 9 O s
Vector 250 Occ=0.000000D+00 E= 3.213769D+00
MO Center= -1.8D-01, 5.6D-01, -5.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.970093 9 O s 242 -5.458199 9 O s
10 4.799351 1 O s 300 3.485711 11 O s
275 -3.443400 10 O s 217 -3.371031 8 N s
218 -3.173940 8 N px 126 3.033556 5 C s
43 2.657496 2 C s 341 -2.359595 14 H s
Vector 251 Occ=0.000000D+00 E= 3.215379D+00
MO Center= -5.8D-01, 6.2D-01, 9.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.526862 10 O s 246 -3.940915 9 O s
126 -2.533401 5 C s 300 -2.496192 11 O s
218 2.464142 8 N px 271 -2.381776 10 O s
242 2.265985 9 O s 220 -1.707093 8 N pz
127 1.661922 5 C px 72 -1.555590 3 C s
Vector 252 Occ=0.000000D+00 E= 3.242669D+00
MO Center= -4.6D-01, 2.6D-01, 7.5D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.542603 3 C s 130 -6.020487 5 C s
102 5.026544 4 C px 73 4.100274 3 C px
132 -4.041821 5 C py 43 3.451604 2 C s
103 -3.004365 4 C py 44 -2.681672 2 C px
159 -2.372372 6 C s 14 -2.158086 1 O s
Vector 253 Occ=0.000000D+00 E= 3.243499D+00
MO Center= -3.8D-01, 1.0D+00, 6.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.125659 3 C s 184 1.991933 7 C s
97 -1.670789 4 C s 130 -1.498241 5 C s
155 -1.459307 6 C s 43 1.374834 2 C s
102 1.268427 4 C px 103 -1.255915 4 C py
73 1.229645 3 C px 101 -1.120961 4 C s
Vector 254 Occ=0.000000D+00 E= 3.258279D+00
MO Center= 1.4D-01, 8.0D-01, 3.4D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.900102 3 C s 300 4.117287 11 O s
101 3.908345 4 C s 97 -3.614953 4 C s
155 -3.604455 6 C s 43 -3.400629 2 C s
184 2.945236 7 C s 40 -2.872591 2 C px
103 2.707937 4 C py 74 -2.475468 3 C py
Vector 255 Occ=0.000000D+00 E= 3.269076D+00
MO Center= -2.1D-01, 6.7D-01, 3.3D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.807910 6 C s 97 -2.002455 4 C s
184 1.786885 7 C s 242 1.784840 9 O s
68 -1.144081 3 C s 128 1.131975 5 C py
72 1.071326 3 C s 213 -1.061561 8 N s
41 0.983836 2 C py 331 0.875845 13 H s
Vector 256 Occ=0.000000D+00 E= 3.292533D+00
MO Center= -4.6D-01, 5.7D-01, 8.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.090855 4 C s 155 -4.640646 6 C s
101 -4.319570 4 C s 217 4.188923 8 N s
68 3.163390 3 C s 184 -3.177626 7 C s
275 -3.096427 10 O s 43 2.966281 2 C s
72 -2.937632 3 C s 271 2.706672 10 O s
Vector 257 Occ=0.000000D+00 E= 3.296391D+00
MO Center= -4.2D-01, 1.3D+00, 6.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.523228 7 C s 10 -5.528068 1 O s
40 -4.019863 2 C px 39 -3.893604 2 C s
97 -3.869410 4 C s 217 -3.150838 8 N s
300 -3.005677 11 O s 331 2.842392 13 H s
128 2.595648 5 C py 242 -2.511697 9 O s
Vector 258 Occ=0.000000D+00 E= 3.312173D+00
MO Center= -7.3D-01, 4.8D-01, 1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.772243 3 C s 97 -4.588589 4 C s
101 4.344816 4 C s 126 4.155263 5 C s
155 4.088881 6 C s 184 -3.981362 7 C s
99 3.719086 4 C py 132 -3.559861 5 C py
130 -3.446761 5 C s 300 2.706519 11 O s
Vector 259 Occ=0.000000D+00 E= 3.328154D+00
MO Center= -4.2D-01, 7.8D-01, 6.3D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.381364 2 C s 10 2.366463 1 O s
40 2.273045 2 C px 72 2.273506 3 C s
157 -2.247295 6 C py 271 2.139937 10 O s
214 1.863714 8 N px 127 -1.777628 5 C px
130 -1.762114 5 C s 156 -1.615270 6 C px
Vector 260 Occ=0.000000D+00 E= 3.356139D+00
MO Center= -9.9D-01, 1.1D+00, 1.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.201515 2 C s 184 -5.170521 7 C s
10 4.376153 1 O s 126 -4.275063 5 C s
186 -3.566559 7 C py 155 3.322854 6 C s
351 -3.078413 15 H s 72 -2.927018 3 C s
157 2.715455 6 C py 40 2.562512 2 C px
Vector 261 Occ=0.000000D+00 E= 3.383232D+00
MO Center= -1.9D-01, 7.2D-01, 4.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.910138 3 C s 101 7.942613 4 C s
130 -6.250326 5 C s 43 -5.156242 2 C s
132 -5.025253 5 C py 159 -4.438365 6 C s
45 -3.925290 2 C py 160 -3.346884 6 C px
189 3.338649 7 C px 188 -3.321241 7 C s
Vector 262 Occ=0.000000D+00 E= 3.398461D+00
MO Center= 1.3D-01, 3.0D-01, -1.1D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.447510 5 C s 39 -5.081748 2 C s
72 -4.306019 3 C s 217 -4.121905 8 N s
68 4.023816 3 C s 97 -4.029685 4 C s
186 3.433514 7 C py 130 3.279554 5 C s
157 -3.288233 6 C py 132 3.243035 5 C py
Vector 263 Occ=0.000000D+00 E= 3.428965D+00
MO Center= -6.8D-01, 6.3D-01, 8.9D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.586330 2 C s 127 6.013471 5 C px
155 5.934203 6 C s 68 -5.394916 3 C s
184 -5.200243 7 C s 97 4.530783 4 C s
157 3.941613 6 C py 300 -3.732510 11 O s
126 -3.253061 5 C s 156 -3.183035 6 C px
Vector 264 Occ=0.000000D+00 E= 3.450785D+00
MO Center= -1.3D-01, 1.1D+00, 4.3D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.003808 4 C s 115 -0.949317 4 C dyz
68 -0.882802 3 C s 144 -0.849823 5 C dyz
84 -0.837166 3 C dxz 100 0.816191 4 C pz
109 0.803731 4 C dyz 78 0.774816 3 C dxz
138 0.769903 5 C dyz 202 0.756584 7 C dyz
Vector 265 Occ=0.000000D+00 E= 3.468363D+00
MO Center= -5.7D-01, 5.9D-01, 9.4D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -4.711807 4 C s 68 4.347635 3 C s
155 -3.991602 6 C s 184 3.898901 7 C s
126 3.873542 5 C s 39 -3.765656 2 C s
127 -2.990271 5 C px 217 -2.669842 8 N s
99 2.578182 4 C py 271 -2.404240 10 O s
Vector 266 Occ=0.000000D+00 E= 3.476252D+00
MO Center= -3.3D-01, 7.4D-01, 5.9D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.281021 2 C s 184 -3.026258 7 C s
101 2.013850 4 C s 72 1.948140 3 C s
68 -1.701938 3 C s 155 1.612290 6 C s
10 -1.513934 1 O s 300 -1.491059 11 O s
271 1.433868 10 O s 242 -1.305658 9 O s
Vector 267 Occ=0.000000D+00 E= 3.484529D+00
MO Center= -2.3D-01, 6.4D-01, 2.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.107883 3 C s 97 -11.058305 4 C s
39 -10.866857 2 C s 126 10.314267 5 C s
155 -8.940902 6 C s 184 7.589647 7 C s
40 -5.051272 2 C px 70 -4.980804 3 C py
99 4.323032 4 C py 186 4.173641 7 C py
Vector 268 Occ=0.000000D+00 E= 3.490861D+00
MO Center= -6.0D-01, 6.2D-01, 9.6D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.934330 2 C s 68 -4.602101 3 C s
184 -3.978799 7 C s 97 3.878690 4 C s
155 3.157075 6 C s 126 -2.981375 5 C s
40 2.428002 2 C px 70 2.141790 3 C py
186 -1.713665 7 C py 10 1.656089 1 O s
Vector 269 Occ=0.000000D+00 E= 3.503740D+00
MO Center= -4.3D-01, 6.2D-01, 6.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.369110 2 C s 68 -14.619897 3 C s
126 -12.628640 5 C s 184 -11.819729 7 C s
97 11.695714 4 C s 155 11.263165 6 C s
186 -6.261775 7 C py 40 6.160957 2 C px
70 5.991449 3 C py 157 4.841866 6 C py
Vector 270 Occ=0.000000D+00 E= 3.565449D+00
MO Center= -1.8D-01, 7.1D-01, 3.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.291453 2 C s 68 -4.610390 3 C s
184 -2.749626 7 C s 70 2.650056 3 C py
40 2.590184 2 C px 72 2.461263 3 C s
128 2.306625 5 C py 93 -2.043178 4 C s
141 -2.006552 5 C dxy 102 1.736984 4 C px
Vector 271 Occ=0.000000D+00 E= 3.599373D+00
MO Center= -3.4D-01, 6.3D-01, 6.5D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.391538 5 C s 97 -4.782550 4 C s
155 -3.963955 6 C s 157 -2.187578 6 C py
68 2.152402 3 C s 186 2.111932 7 C py
198 -2.023133 7 C dxx 127 -1.789966 5 C px
142 -1.725164 5 C dxz 56 1.714666 2 C dyy
Vector 272 Occ=0.000000D+00 E= 3.615109D+00
MO Center= -4.4D-01, 1.1D+00, 7.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.524578 5 C s 155 -4.351841 6 C s
184 3.894228 7 C s 97 -3.477034 4 C s
39 -2.889148 2 C s 68 2.645052 3 C s
127 -2.099543 5 C px 331 2.002534 13 H s
99 1.987989 4 C py 341 -1.883035 14 H s
Vector 273 Occ=0.000000D+00 E= 3.629734D+00
MO Center= -4.1D-01, 6.6D-01, 8.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.363366 6 C s 126 -3.563135 5 C s
184 -3.569370 7 C s 156 -3.463887 6 C px
185 -3.405059 7 C px 331 -3.145807 13 H s
114 -3.060996 4 C dyy 85 2.996491 3 C dyy
341 2.722874 14 H s 97 2.453219 4 C s
Vector 274 Occ=0.000000D+00 E= 3.641286D+00
MO Center= -3.8D-01, 1.4D+00, 6.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.568758 6 C s 184 -6.524884 7 C s
126 -5.997930 5 C s 97 5.855420 4 C s
99 -4.718551 4 C py 39 4.506708 2 C s
40 4.300941 2 C px 68 -4.269331 3 C s
127 4.108719 5 C px 70 3.983516 3 C py
Vector 275 Occ=0.000000D+00 E= 3.684819D+00
MO Center= -6.3D-01, 5.8D-01, 1.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.719636 5 C s 157 -5.414079 6 C py
127 -4.870796 5 C px 97 -4.122715 4 C s
155 -3.927122 6 C s 300 3.155222 11 O s
54 -3.072003 2 C dxy 217 -2.593064 8 N s
213 -2.378470 8 N s 141 2.322315 5 C dxy
Vector 276 Occ=0.000000D+00 E= 3.695895D+00
MO Center= -1.2D+00, 1.4D+00, 1.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.863753 6 C s 127 1.218929 5 C px
126 -1.050822 5 C s 54 0.934683 2 C dxy
326 0.921180 12 H pz 184 -0.906176 7 C s
300 -0.894877 11 O s 160 -0.838838 6 C px
57 0.822702 2 C dyz 97 0.817639 4 C s
Vector 277 Occ=0.000000D+00 E= 3.741566D+00
MO Center= 3.8D-01, 1.2D+00, -1.6D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.628366 6 C s 39 1.381614 2 C s
184 -1.347368 7 C s 144 1.333309 5 C dyz
57 -1.267855 2 C dyz 126 -1.272112 5 C s
68 -1.179468 3 C s 97 1.058781 4 C s
275 -1.005902 10 O s 171 0.969265 6 C dxz
Vector 278 Occ=0.000000D+00 E= 3.747659D+00
MO Center= 2.3D-01, -3.2D-01, -3.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.347134 3 C s 102 3.024354 4 C px
54 -2.743169 2 C dxy 132 -2.457301 5 C py
130 -2.255771 5 C s 69 -2.030183 3 C px
41 -1.833994 2 C py 111 1.775832 4 C dxx
43 1.746566 2 C s 218 -1.722747 8 N px
Vector 279 Occ=0.000000D+00 E= 3.824724D+00
MO Center= -1.9D-01, 3.8D-01, 2.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.300382 6 C s 126 -15.999468 5 C s
39 15.764733 2 C s 184 -15.323729 7 C s
97 13.384865 4 C s 68 -13.189752 3 C s
40 5.752993 2 C px 70 5.369541 3 C py
99 -5.362778 4 C py 127 5.158145 5 C px
Vector 280 Occ=0.000000D+00 E= 3.839470D+00
MO Center= -3.5D-01, 2.6D+00, 7.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -0.820929 10 O s 346 0.820500 14 H pz
126 -0.806815 5 C s 336 0.777875 13 H pz
155 0.771881 6 C s 39 0.753904 2 C s
349 -0.682316 14 H pz 68 -0.648746 3 C s
339 -0.640923 13 H pz 184 -0.604912 7 C s
Vector 281 Occ=0.000000D+00 E= 3.850486D+00
MO Center= -2.4D-02, 4.8D-01, 1.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -12.899826 6 C s 126 12.767820 5 C s
39 -11.423123 2 C s 184 10.695172 7 C s
68 10.516226 3 C s 97 -10.106506 4 C s
127 -6.313529 5 C px 157 -5.548609 6 C py
112 -5.052605 4 C dxy 40 -4.851902 2 C px
Vector 282 Occ=0.000000D+00 E= 3.886307D+00
MO Center= -7.6D-01, 2.0D+00, 1.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.877070 2 C s 101 -0.875223 4 C s
336 0.795901 13 H pz 86 0.763409 3 C dyz
155 -0.759921 6 C s 339 -0.742903 13 H pz
346 -0.657515 14 H pz 349 0.626535 14 H pz
126 0.605873 5 C s 80 -0.580263 3 C dyz
Vector 283 Occ=0.000000D+00 E= 3.900164D+00
MO Center= -2.3D-01, 3.9D-01, 5.3D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.656930 5 C s 83 -2.920404 3 C dxy
101 -2.805815 4 C s 112 -2.590962 4 C dxy
155 -2.579128 6 C s 39 -2.465917 2 C s
43 2.241377 2 C s 199 2.036023 7 C dxy
300 1.880364 11 O s 72 -1.870839 3 C s
Vector 284 Occ=0.000000D+00 E= 3.907659D+00
MO Center= -1.3D-01, 6.0D-01, 6.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.508039 4 C s 43 -2.921570 2 C s
83 2.557064 3 C dxy 72 1.997965 3 C s
126 -2.002178 5 C s 112 1.944372 4 C dxy
199 -1.931213 7 C dxy 45 -1.680650 2 C py
300 -1.600833 11 O s 155 1.511375 6 C s
Vector 285 Occ=0.000000D+00 E= 3.916030D+00
MO Center= -1.7D+00, 1.2D+00, 2.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.685704 3 C s 101 5.976983 4 C s
130 -5.317093 5 C s 132 -3.851807 5 C py
43 -3.641760 2 C s 159 -3.569084 6 C s
184 3.175066 7 C s 10 -2.575906 1 O s
188 -2.497856 7 C s 68 -2.469046 3 C s
Vector 286 Occ=0.000000D+00 E= 3.961117D+00
MO Center= -1.0D+00, 9.3D-01, 1.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.891185 3 C s 184 5.555495 7 C s
39 -5.067043 2 C s 97 -4.526946 4 C s
155 -4.426404 6 C s 64 -4.217754 3 C s
331 3.495643 13 H s 82 -2.880905 3 C dxx
70 -2.789504 3 C py 85 -2.715444 3 C dyy
Vector 287 Occ=0.000000D+00 E= 3.975137D+00
MO Center= -4.4D-01, 9.3D-01, 7.5D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.345817 7 C s 97 -4.478743 4 C s
341 -3.483929 14 H s 180 -3.324122 7 C s
351 3.071905 15 H s 155 -2.865343 6 C s
112 2.842075 4 C dxy 93 2.800268 4 C s
114 2.660749 4 C dyy 201 -2.643089 7 C dyy
Vector 288 Occ=0.000000D+00 E= 4.013160D+00
MO Center= -3.2D-01, 8.9D-01, 6.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.035871 5 C s 155 -6.853070 6 C s
72 3.464729 3 C s 83 3.399832 3 C dxy
97 -3.396577 4 C s 68 2.954137 3 C s
331 2.888303 13 H s 157 -2.561504 6 C py
53 2.277920 2 C dxx 127 -2.230739 5 C px
Vector 289 Occ=0.000000D+00 E= 4.036842D+00
MO Center= -2.4D-01, 6.7D-01, 4.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.243568 4 C s 68 -6.030480 3 C s
126 -4.819885 5 C s 43 4.674210 2 C s
351 4.024245 15 H s 341 3.825695 14 H s
101 -3.608771 4 C s 114 -3.512081 4 C dyy
331 -3.465547 13 H s 199 -3.431260 7 C dxy
Vector 290 Occ=0.000000D+00 E= 4.073264D+00
MO Center= -1.2D+00, 6.5D-01, 1.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -4.536501 4 C s 43 4.489444 2 C s
73 3.359155 3 C px 155 3.230691 6 C s
39 -2.381147 2 C s 45 2.209150 2 C py
102 2.030531 4 C px 130 -1.713105 5 C s
184 1.687347 7 C s 170 -1.671505 6 C dxy
Vector 291 Occ=0.000000D+00 E= 4.118487D+00
MO Center= -3.4D-01, 1.2D+00, 6.8D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -8.736659 3 C s 39 8.322205 2 C s
184 -3.703943 7 C s 35 -3.102982 2 C s
72 2.995445 3 C s 40 2.838215 2 C px
97 2.393604 4 C s 83 2.285902 3 C dxy
56 -2.143364 2 C dyy 70 2.093699 3 C py
Vector 292 Occ=0.000000D+00 E= 4.144122D+00
MO Center= 8.1D-01, 9.0D-01, -7.1D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.858887 3 C s 130 -4.972937 5 C s
102 4.796161 4 C px 68 4.464493 3 C s
43 4.290300 2 C s 73 3.660833 3 C px
97 -3.252918 4 C s 132 -2.970149 5 C py
101 -2.917659 4 C s 70 -2.837245 3 C py
Vector 293 Occ=0.000000D+00 E= 4.149009D+00
MO Center= 2.0D-01, 1.0D+00, -9.5D-04, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -7.283763 4 C s 68 6.968470 3 C s
101 -5.759815 4 C s 43 5.049141 2 C s
39 -4.589995 2 C s 184 4.509539 7 C s
64 -4.399282 3 C s 93 3.793522 4 C s
126 3.684978 5 C s 180 -3.671016 7 C s
Vector 294 Occ=0.000000D+00 E= 4.190772D+00
MO Center= -2.4D-01, 5.6D-01, 5.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.794458 4 C s 43 6.097210 2 C s
101 -5.960811 4 C s 112 5.064220 4 C dxy
126 -4.677843 5 C s 155 -3.939257 6 C s
184 3.779666 7 C s 341 -3.797121 14 H s
73 3.692196 3 C px 83 3.567314 3 C dxy
Vector 295 Occ=0.000000D+00 E= 4.209769D+00
MO Center= -9.3D-01, 2.0D+00, 1.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -6.400157 6 C s 98 6.113551 4 C px
69 5.469000 3 C px 97 -5.062259 4 C s
128 -4.698227 5 C py 68 4.374769 3 C s
10 -3.368142 1 O s 126 3.050296 5 C s
72 2.832452 3 C s 101 2.766558 4 C s
Vector 296 Occ=0.000000D+00 E= 4.227393D+00
MO Center= -6.9D-01, 1.3D+00, 1.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.777787 7 C s 41 5.271191 2 C py
69 4.275189 3 C px 98 3.887500 4 C px
300 3.046930 11 O s 39 -2.927405 2 C s
127 -2.789246 5 C px 186 2.525764 7 C py
155 -2.204497 6 C s 185 -2.181580 7 C px
Vector 297 Occ=0.000000D+00 E= 4.299134D+00
MO Center= -6.6D-02, -1.5D-01, 1.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.556883 2 C dyy 127 3.476677 5 C px
97 2.911048 4 C s 156 -2.909121 6 C px
199 2.551086 7 C dxy 126 -2.235067 5 C s
155 2.172907 6 C s 35 2.132589 2 C s
39 -2.107504 2 C s 198 -2.114369 7 C dxx
Vector 298 Occ=0.000000D+00 E= 4.391279D+00
MO Center= -4.6D-01, -6.6D-01, 7.5D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 7.942152 6 C px 185 7.668205 7 C px
128 6.946666 5 C py 41 -6.466533 2 C py
72 5.201859 3 C s 130 -4.252954 5 C s
155 -4.042902 6 C s 69 -4.012250 3 C px
98 -3.802719 4 C px 102 3.531758 4 C px
Vector 299 Occ=0.000000D+00 E= 4.485794D+00
MO Center= -1.8D-01, 5.6D-01, 2.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 -6.675892 5 C dyy 170 6.598945 6 C dxy
56 6.488196 2 C dyy 199 5.786707 7 C dxy
126 5.737524 5 C s 64 -5.613817 3 C s
93 5.636029 4 C s 169 5.500386 6 C dxx
39 -5.302775 2 C s 111 5.282131 4 C dxx
Vector 300 Occ=0.000000D+00 E= 4.542583D+00
MO Center= -3.8D-01, 3.9D-01, 5.8D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.232178 7 C s 331 4.458850 13 H s
199 4.390387 7 C dxy 351 -4.349944 15 H s
39 -3.701468 2 C s 126 3.596896 5 C s
97 -3.065298 4 C s 170 3.047956 6 C dxy
85 -2.796297 3 C dyy 83 2.781838 3 C dxy
Vector 301 Occ=0.000000D+00 E= 4.625463D+00
MO Center= 4.2D-01, -2.8D-01, -6.4D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.344746 4 C dxy 97 3.313740 4 C s
213 2.892342 8 N s 341 -2.290061 14 H s
169 -2.230925 6 C dxx 143 2.205039 5 C dyy
180 2.192398 7 C s 184 -2.198108 7 C s
198 1.976538 7 C dxx 73 -1.678556 3 C px
Vector 302 Occ=0.000000D+00 E= 4.694895D+00
MO Center= -6.9D-02, 4.1D-01, 6.0D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.195663 4 C s 184 -3.358980 7 C s
68 -3.255691 3 C s 127 3.234064 5 C px
341 -3.162041 14 H s 331 2.806694 13 H s
112 2.746202 4 C dxy 155 2.690721 6 C s
114 2.635811 4 C dyy 40 2.621707 2 C px
Vector 303 Occ=0.000000D+00 E= 4.758840D+00
MO Center= 3.5D-01, -7.2D-01, -5.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -4.037519 8 N s 126 3.921129 5 C s
184 3.718024 7 C s 157 -3.019936 6 C py
97 -2.603561 4 C s 39 -2.377185 2 C s
186 1.947186 7 C py 68 1.934245 3 C s
127 -1.905990 5 C px 199 1.679538 7 C dxy
Vector 304 Occ=0.000000D+00 E= 4.783498D+00
MO Center= 9.0D-01, -1.7D+00, -1.4D-01, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.081701 7 C s 156 3.063551 6 C px
126 -2.374538 5 C s 128 1.901763 5 C py
39 -1.795229 2 C s 185 1.774963 7 C px
225 1.621873 8 N dyz 231 -1.526056 8 N dyz
40 -1.311405 2 C px 157 1.224054 6 C py
Vector 305 Occ=0.000000D+00 E= 4.817987D+00
MO Center= -1.3D-02, 1.5D-01, 3.2D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 3.139861 7 C dxy 43 2.909886 2 C s
170 2.766055 6 C dxy 102 2.540633 4 C px
72 2.222316 3 C s 351 -1.946395 15 H s
68 1.920784 3 C s 101 -1.812971 4 C s
112 -1.750605 4 C dxy 143 -1.750282 5 C dyy
Vector 306 Occ=0.000000D+00 E= 4.883088D+00
MO Center= 1.2D-01, -1.4D-01, -1.5D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.226896 3 C s 126 1.157791 5 C s
155 -0.941011 6 C s 299 0.931422 11 O pz
130 -0.923594 5 C s 9 0.895389 1 O pz
133 -0.860296 5 C pz 102 0.849331 4 C px
68 0.783688 3 C s 295 -0.746518 11 O pz
Vector 307 Occ=0.000000D+00 E= 4.912968D+00
MO Center= -1.6D+00, 2.0D-01, 2.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -1.320871 3 C s 9 1.290644 1 O pz
275 1.286851 10 O s 246 -1.130366 9 O s
218 1.096379 8 N px 5 -1.024111 1 O pz
46 -0.991729 2 C pz 13 -0.936635 1 O pz
132 0.919532 5 C py 102 -0.905165 4 C px
Vector 308 Occ=0.000000D+00 E= 4.921904D+00
MO Center= 4.7D-01, -2.3D+00, 3.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.050732 3 C s 217 2.881952 8 N s
130 -2.529668 5 C s 132 -2.207240 5 C py
161 2.012329 6 C py 102 1.949167 4 C px
73 1.656443 3 C px 159 -1.497311 6 C s
213 -1.311961 8 N s 190 -1.251180 7 C py
Vector 309 Occ=0.000000D+00 E= 4.927154D+00
MO Center= 1.8D+00, -1.3D+00, -5.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.498185 3 C s 246 -2.392598 9 O s
160 -2.185292 6 C px 217 2.189360 8 N s
130 -2.157934 5 C s 218 2.085675 8 N px
189 1.511997 7 C px 159 -1.461902 6 C s
184 1.383341 7 C s 156 1.254203 6 C px
Vector 310 Occ=0.000000D+00 E= 4.949291D+00
MO Center= 1.3D+00, -1.2D+00, -3.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.989758 3 C s 101 3.149158 4 C s
130 -2.371848 5 C s 275 -2.174673 10 O s
43 -2.110714 2 C s 132 -1.891837 5 C py
45 -1.849797 2 C py 159 -1.832281 6 C s
97 1.795970 4 C s 246 1.643890 9 O s
Vector 311 Occ=0.000000D+00 E= 4.983632D+00
MO Center= -9.3D-01, -1.3D-01, 1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.163908 2 C s 54 1.787496 2 C dxy
101 -1.746613 4 C s 64 -1.583835 3 C s
73 1.471030 3 C px 102 1.477121 4 C px
190 -1.407951 7 C py 182 1.396701 7 C py
85 -1.342580 3 C dyy 37 1.312302 2 C py
Vector 312 Occ=0.000000D+00 E= 5.011949D+00
MO Center= 6.7D-01, -6.3D-01, -9.4D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -3.280947 8 N s 170 3.216005 6 C dxy
83 -2.308993 3 C dxy 199 2.088957 7 C dxy
213 1.891612 8 N s 43 1.786749 2 C s
246 1.746790 9 O s 112 -1.707099 4 C dxy
157 1.712098 6 C py 275 1.631887 10 O s
Vector 313 Occ=0.000000D+00 E= 5.022023D+00
MO Center= -8.4D-02, 7.6D-01, 3.2D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.493244 3 C s 83 2.419874 3 C dxy
112 2.361765 4 C dxy 130 -2.018590 5 C s
184 -1.999674 7 C s 102 1.935184 4 C px
73 1.746099 3 C px 341 -1.724292 14 H s
331 1.705509 13 H s 132 -1.676948 5 C py
Vector 314 Occ=0.000000D+00 E= 5.145686D+00
MO Center= -1.0D-01, 6.3D-01, 1.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -3.160951 5 C dxy 170 3.121546 6 C dxy
124 2.992268 5 C py 213 -2.624114 8 N s
199 2.462734 7 C dxy 184 2.413780 7 C s
37 -2.318028 2 C py 54 -2.304368 2 C dxy
155 -2.305110 6 C s 126 2.287947 5 C s
Vector 315 Occ=0.000000D+00 E= 5.179185D+00
MO Center= 3.6D-01, -9.4D-01, -6.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.621292 8 N s 126 -4.976464 5 C s
184 -4.291693 7 C s 155 3.810794 6 C s
169 -3.539183 6 C dxx 151 -3.402751 6 C s
217 -3.411922 8 N s 157 3.328019 6 C py
97 3.110911 4 C s 170 -2.977316 6 C dxy
Vector 316 Occ=0.000000D+00 E= 5.353269D+00
MO Center= 1.1D+00, -1.9D+00, -2.2D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 -3.654203 6 C py 126 3.412254 5 C s
228 3.239293 8 N dxy 213 -2.999806 8 N s
155 -2.961735 6 C s 184 2.811702 7 C s
215 -2.763092 8 N py 156 1.957670 6 C px
127 -1.775688 5 C px 151 1.656386 6 C s
Vector 317 Occ=0.000000D+00 E= 5.399420D+00
MO Center= 8.1D-01, -1.7D+00, -9.3D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 2.879620 6 C dxy 184 -2.484558 7 C s
169 -2.266186 6 C dxx 101 -2.197326 4 C s
43 1.911497 2 C s 230 1.878121 8 N dyy
180 1.832550 7 C s 227 -1.753348 8 N dxx
228 1.748628 8 N dxy 127 1.729643 5 C px
Vector 318 Occ=0.000000D+00 E= 5.589263D+00
MO Center= -2.0D+00, 8.4D-01, 2.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.564386 7 C s 40 -2.166609 2 C px
53 -1.956089 2 C dxx 199 1.630115 7 C dxy
83 -1.576545 3 C dxy 8 1.512801 1 O py
39 -1.305054 2 C s 331 -1.265634 13 H s
68 1.201509 3 C s 186 1.121812 7 C py
Vector 319 Occ=0.000000D+00 E= 5.662500D+00
MO Center= 1.2D+00, 8.3D-01, -1.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.819854 6 C s 184 -5.855026 7 C s
126 -4.349075 5 C s 157 3.897036 6 C py
127 3.730710 5 C px 97 3.524192 4 C s
39 3.201947 2 C s 186 -3.133748 7 C py
68 -2.936269 3 C s 170 -2.619964 6 C dxy
Vector 320 Occ=0.000000D+00 E= 6.015208D+00
MO Center= -9.0D-01, 7.5D-01, 1.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.236934 3 C s 101 3.606251 4 C s
130 -2.843091 5 C s 43 -2.622723 2 C s
155 -2.254172 6 C s 132 -2.072020 5 C py
45 -1.921092 2 C py 127 -1.922630 5 C px
97 -1.849478 4 C s 213 -1.781160 8 N s
Vector 321 Occ=0.000000D+00 E= 6.081826D+00
MO Center= -2.8D-02, 6.0D-01, 7.5D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.223526 3 C s 97 -3.166146 4 C s
112 -3.084447 4 C dxy 83 -3.006432 3 C dxy
199 2.636772 7 C dxy 184 2.534323 7 C s
56 2.457788 2 C dyy 143 -2.364619 5 C dyy
170 2.355947 6 C dxy 155 -2.084603 6 C s
Vector 322 Occ=0.000000D+00 E= 6.108411D+00
MO Center= 1.1D+00, -1.7D+00, -1.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.731189 4 C s 170 -2.710653 6 C dxy
184 -2.520226 7 C s 143 2.444181 5 C dyy
126 -2.324219 5 C s 155 2.272039 6 C s
68 -2.057219 3 C s 39 1.989207 2 C s
213 -1.972372 8 N s 169 -1.928841 6 C dxx
Vector 323 Occ=0.000000D+00 E= 6.269761D+00
MO Center= 1.2D+00, -2.1D+00, -2.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 1.851320 8 N px 212 -1.386717 8 N pz
239 1.349507 9 O px 246 -1.324421 9 O s
275 1.297116 10 O s 258 1.256964 9 O dxz
228 -1.038069 8 N dxy 269 1.027278 10 O py
256 -0.984338 9 O dxx 214 0.964192 8 N px
Vector 324 Occ=0.000000D+00 E= 6.625034D+00
MO Center= 9.7D-01, -2.3D+00, -5.8D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 -1.246884 6 C py 184 1.210366 7 C s
213 -1.198365 8 N s 126 1.165686 5 C s
39 -1.033531 2 C s 217 -0.892001 8 N s
254 -0.869327 9 O dyz 281 -0.830468 10 O dxz
72 0.725698 3 C s 186 0.715129 7 C py
Vector 325 Occ=0.000000D+00 E= 6.661230D+00
MO Center= 1.3D+00, -2.1D+00, -3.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.553929 3 C s 130 -1.277036 5 C s
254 -1.251590 9 O dyz 156 1.136628 6 C px
126 -1.002556 5 C s 184 0.990719 7 C s
132 -0.895067 5 C py 102 0.873672 4 C px
251 -0.828984 9 O dxy 283 -0.793907 10 O dyz
Vector 326 Occ=0.000000D+00 E= 6.706057D+00
MO Center= 1.2D+00, -2.1D+00, -2.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.627299 8 N s 213 1.092429 8 N s
72 -1.042199 3 C s 157 1.039102 6 C py
155 -0.937631 6 C s 156 -0.933755 6 C px
161 0.758952 6 C py 253 -0.724331 9 O dyy
215 0.695772 8 N py 280 0.685438 10 O dxy
Vector 327 Occ=0.000000D+00 E= 6.721331D+00
MO Center= 1.1D+00, -2.2D+00, -1.3D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.436587 7 C s 39 -1.716673 2 C s
72 -1.262876 3 C s 214 -1.165985 8 N px
156 1.027994 6 C px 242 1.021925 9 O s
280 0.981880 10 O dxy 126 -0.962579 5 C s
186 0.942556 7 C py 271 -0.910989 10 O s
Vector 328 Occ=0.000000D+00 E= 6.735142D+00
MO Center= -1.2D+00, 6.7D-01, 1.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.565146 1 O dyz 312 1.147600 11 O dyz
28 -0.948279 1 O dyz 318 -0.696164 11 O dyz
72 0.444343 3 C s 217 0.385724 8 N s
57 0.346743 2 C dyz 102 0.345248 4 C px
130 -0.340086 5 C s 132 -0.314622 5 C py
Vector 329 Occ=0.000000D+00 E= 6.755621D+00
MO Center= 3.7D-01, 7.1D-01, -3.4D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
312 1.560263 11 O dyz 22 -1.173530 1 O dyz
318 -0.971123 11 O dyz 72 0.762924 3 C s
28 0.728102 1 O dyz 130 -0.562200 5 C s
144 0.495846 5 C dyz 132 -0.470472 5 C py
102 0.452036 4 C px 57 -0.397022 2 C dyz
Vector 330 Occ=0.000000D+00 E= 6.800096D+00
MO Center= -1.9D+00, 7.0D-01, 2.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.686313 1 O dxz 26 -1.115112 1 O dxz
310 -0.926715 11 O dxz 55 -0.618128 2 C dxz
316 0.611893 11 O dxz 142 0.341878 5 C dxz
184 0.284286 7 C s 13 -0.266542 1 O pz
18 0.228968 1 O dxx 23 -0.228316 1 O dzz
Vector 331 Occ=0.000000D+00 E= 6.816914D+00
MO Center= 1.2D+00, -2.0D+00, -1.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -0.950960 10 O dyz 39 0.926009 2 C s
170 -0.900031 6 C dxy 184 -0.778854 7 C s
280 -0.762368 10 O dxy 213 0.739478 8 N s
289 0.709108 10 O dyz 199 -0.624038 7 C dxy
250 -0.590224 9 O dxx 97 0.581234 4 C s
Vector 332 Occ=0.000000D+00 E= 6.821637D+00
MO Center= 1.0D+00, 4.7D-01, -1.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 1.608111 11 O dxz 316 -1.096765 11 O dxz
20 0.925402 1 O dxz 142 -0.751008 5 C dxz
26 -0.633055 1 O dxz 55 -0.418421 2 C dxz
170 0.416968 6 C dxy 173 -0.353006 6 C dyz
72 0.348924 3 C s 303 0.311910 11 O pz
Vector 333 Occ=0.000000D+00 E= 6.861521D+00
MO Center= 1.1D+00, -2.3D+00, -1.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -2.304765 6 C px 126 2.239796 5 C s
184 -1.995685 7 C s 128 -1.529111 5 C py
157 -1.488087 6 C py 185 -1.158906 7 C px
72 1.054933 3 C s 101 1.050375 4 C s
214 0.900694 8 N px 43 -0.702425 2 C s
Vector 334 Occ=0.000000D+00 E= 6.907873D+00
MO Center= 1.2D+00, -2.2D+00, -1.9D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.615670 7 C s 156 1.148655 6 C px
251 -1.025970 9 O dxy 281 -0.854952 10 O dxz
39 -0.744525 2 C s 254 0.709020 9 O dyz
257 0.709003 9 O dxy 128 0.682184 5 C py
185 0.668179 7 C px 287 0.571673 10 O dxz
Vector 335 Occ=0.000000D+00 E= 7.053051D+00
MO Center= 1.2D+00, -2.2D+00, -1.9D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.614438 8 N s 157 2.037508 6 C py
215 1.836952 8 N py 126 -1.162907 5 C s
184 -1.148670 7 C s 251 -1.144224 9 O dxy
257 1.073629 9 O dxy 186 -1.036990 7 C py
39 1.011484 2 C s 156 -0.946814 6 C px
Vector 336 Occ=0.000000D+00 E= 7.104824D+00
MO Center= -1.6D+00, 7.0D-01, 2.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.121697 1 O s 101 -2.708483 4 C s
72 -2.562001 3 C s 300 2.080789 11 O s
54 1.916905 2 C dxy 43 1.841733 2 C s
12 1.687186 1 O py 184 -1.668265 7 C s
130 1.499950 5 C s 321 -1.380383 12 H s
Vector 337 Occ=0.000000D+00 E= 7.160371D+00
MO Center= 7.7D-01, 6.8D-01, -9.5D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.396169 11 O s 155 -3.523867 6 C s
72 -3.114488 3 C s 184 2.763783 7 C s
10 -2.387837 1 O s 141 -2.189283 5 C dxy
130 2.050315 5 C s 132 2.051177 5 C py
302 2.005200 11 O py 98 1.818840 4 C px
Vector 338 Occ=0.000000D+00 E= 7.239694D+00
MO Center= -1.2D+00, 4.0D-01, 1.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.667493 1 O s 300 3.514874 11 O s
72 -3.412360 3 C s 130 2.394889 5 C s
40 2.339092 2 C px 101 -2.329438 4 C s
213 -2.182411 8 N s 127 -1.929213 5 C px
35 -1.909511 2 C s 132 1.785627 5 C py
Vector 339 Occ=0.000000D+00 E= 7.248731D+00
MO Center= 1.1D+00, -2.1D+00, -1.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -3.994934 10 O s 242 3.854601 9 O s
214 -2.796446 8 N px 216 1.914115 8 N pz
126 -1.809860 5 C s 273 -1.499593 10 O py
300 -1.386936 11 O s 215 -1.350398 8 N py
243 -1.306697 9 O px 156 1.139556 6 C px
Vector 340 Occ=0.000000D+00 E= 7.254330D+00
MO Center= 2.2D-01, 4.5D-01, -3.8D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 -4.484069 11 O s 10 4.254993 1 O s
68 -3.877521 3 C s 97 3.834060 4 C s
155 3.680898 6 C s 184 -3.569451 7 C s
39 2.389585 2 C s 35 -2.224686 2 C s
122 2.074998 5 C s 126 -2.076819 5 C s
Vector 341 Occ=0.000000D+00 E= 7.277514D+00
MO Center= 1.3D+00, -1.5D+00, -1.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.416133 11 O s 127 -3.790316 5 C px
97 -3.507484 4 C s 126 3.395995 5 C s
184 3.323666 7 C s 157 -3.149289 6 C py
217 -3.021146 8 N s 271 -2.897060 10 O s
242 -2.658366 9 O s 215 -2.429540 8 N py
Vector 342 Occ=0.000000D+00 E= 7.358005D+00
MO Center= -1.8D+00, 7.0D-01, 2.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.174384 1 O px 40 1.933486 2 C px
68 -1.894320 3 C s 127 -1.807836 5 C px
53 -1.688843 2 C dxx 10 1.554532 1 O s
43 -1.521234 2 C s 101 1.476970 4 C s
14 1.417517 1 O s 126 1.403167 5 C s
Vector 343 Occ=0.000000D+00 E= 7.375895D+00
MO Center= 1.0D+00, 5.7D-01, -1.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.254526 4 C s 68 -2.534738 3 C s
72 -2.528980 3 C s 127 2.263412 5 C px
130 2.133359 5 C s 43 -2.104112 2 C s
102 -2.079566 4 C px 301 2.087556 11 O px
184 -2.001817 7 C s 73 -1.785199 3 C px
Vector 344 Occ=0.000000D+00 E= 8.475490D+00
MO Center= -4.9D-01, 1.1D+00, 7.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.840546 3 C s 39 3.378714 2 C s
93 3.298810 4 C s 180 2.934403 7 C s
122 2.647061 5 C s 35 2.450975 2 C s
217 -2.453466 8 N s 97 2.397510 4 C s
126 2.382080 5 C s 155 2.367449 6 C s
Vector 345 Occ=0.000000D+00 E= 8.582497D+00
MO Center= -4.3D-01, 7.8D-01, 7.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.190778 2 C s 126 -4.063236 5 C s
93 -3.526548 4 C s 180 3.507847 7 C s
35 3.337700 2 C s 122 -3.219401 5 C s
52 -1.754764 2 C dzz 47 -1.743602 2 C dxx
140 1.750286 5 C dxx 50 -1.722635 2 C dyy
Vector 346 Occ=0.000000D+00 E= 8.588573D+00
MO Center= -2.9D-01, 5.6D-01, 4.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.087196 6 C s 155 3.902214 6 C s
64 -3.576893 3 C s 217 -2.922479 8 N s
180 2.835312 7 C s 68 -2.670726 3 C s
122 2.198301 5 C s 168 -2.004951 6 C dzz
163 -1.981273 6 C dxx 166 -1.982988 6 C dyy
Vector 347 Occ=0.000000D+00 E= 8.788269D+00
MO Center= -4.2D-01, 7.4D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.399087 5 C s 39 5.614999 2 C s
155 -4.548894 6 C s 68 -3.600785 3 C s
35 3.178231 2 C s 122 2.905469 5 C s
151 -2.272267 6 C s 97 -2.204675 4 C s
53 -2.179910 2 C dxx 64 -2.119538 3 C s
Vector 348 Occ=0.000000D+00 E= 8.805955D+00
MO Center= -4.1D-01, 8.6D-01, 6.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.684987 4 C s 184 5.356023 7 C s
68 -4.551889 3 C s 155 -4.077787 6 C s
180 3.134164 7 C s 93 3.090871 4 C s
43 2.626466 2 C s 64 -2.510363 3 C s
101 -2.359267 4 C s 151 -2.335212 6 C s
Vector 349 Occ=0.000000D+00 E= 8.929166D+00
MO Center= -4.6D-01, 6.9D-01, 7.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.715279 7 C s 39 7.546147 2 C s
155 7.523465 6 C s 126 -7.289428 5 C s
97 7.200501 4 C s 68 -7.052790 3 C s
180 -2.213875 7 C s 151 1.964525 6 C s
93 1.883783 4 C s 64 -1.851067 3 C s
Vector 350 Occ=0.000000D+00 E= 1.258622D+01
MO Center= 9.2D-01, -1.7D+00, -1.5D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.948917 8 N s 209 6.850162 8 N s
226 -3.236689 8 N dzz 221 -3.217434 8 N dxx
224 -3.229064 8 N dyy 227 -2.650139 8 N dxx
230 -2.622831 8 N dyy 232 -2.608212 8 N dzz
205 -1.849413 8 N s 217 -1.246737 8 N s
Vector 351 Occ=0.000000D+00 E= 1.759822D+01
MO Center= -2.0D+00, 1.2D-01, 2.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.557594 1 O s 10 5.823079 1 O s
18 -2.859771 1 O dxx 21 -2.846279 1 O dyy
23 -2.858355 1 O dzz 14 -2.595688 1 O s
267 -2.532549 10 O s 24 -2.411973 1 O dxx
29 -2.408971 1 O dzz 27 -2.387234 1 O dyy
Vector 352 Occ=0.000000D+00 E= 1.763325D+01
MO Center= 2.3D-01, -1.2D+00, -8.5D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.621246 8 N s 238 4.549133 9 O s
242 4.329385 9 O s 267 4.099343 10 O s
6 3.835874 1 O s 271 3.810686 10 O s
10 3.524370 1 O s 246 -3.502074 9 O s
72 3.469025 3 C s 275 -3.003368 10 O s
Vector 353 Occ=0.000000D+00 E= 1.765950D+01
MO Center= 2.1D+00, 2.6D-01, -2.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 6.899550 11 O s 300 6.711175 11 O s
217 4.270137 8 N s 126 3.620255 5 C s
155 -3.171735 6 C s 308 -3.053170 11 O dxx
313 -3.047539 11 O dzz 311 -3.027555 11 O dyy
97 -2.745577 4 C s 314 -2.610297 11 O dxx
Vector 354 Occ=0.000000D+00 E= 1.783033D+01
MO Center= 1.2D+00, -2.2D+00, -2.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.658914 9 O s 275 -6.625753 10 O s
242 -5.804615 9 O s 271 5.779982 10 O s
238 -5.251679 9 O s 267 5.210569 10 O s
218 -3.694570 8 N px 220 2.694726 8 N pz
250 2.358242 9 O dxx 253 2.350867 9 O dyy
Vector 355 Occ=0.000000D+00 E= 3.454966D+01
MO Center= -4.4D-01, 1.1D+00, 7.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.560962 4 C s 39 4.107539 2 C s
64 3.455451 3 C s 155 3.435665 6 C s
93 3.307660 4 C s 180 2.906891 7 C s
101 -2.814725 4 C s 43 2.671944 2 C s
217 -2.601766 8 N s 89 -2.521454 4 C s
Vector 356 Occ=0.000000D+00 E= 3.548482D+01
MO Center= -8.7D-01, 1.2D+00, 1.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.813164 3 C s 184 -5.589557 7 C s
97 -4.840528 4 C s 64 4.029391 3 C s
155 3.556460 6 C s 60 -3.352203 3 C s
43 -2.939260 2 C s 85 -2.807929 3 C dyy
180 -2.821252 7 C s 176 2.504636 7 C s
Vector 357 Occ=0.000000D+00 E= 3.564018D+01
MO Center= -7.2D-01, 1.2D+00, 1.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.994510 2 C s 97 -4.262493 4 C s
126 4.103423 5 C s 35 3.612047 2 C s
93 -3.289867 4 C s 31 -3.152163 2 C s
68 -2.995206 3 C s 53 -2.636399 2 C dxx
89 2.539280 4 C s 184 -2.312160 7 C s
Vector 358 Occ=0.000000D+00 E= 3.571459D+01
MO Center= 1.2D-01, 4.2D-01, -9.1D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.568027 5 C s 155 -5.382296 6 C s
180 -4.133677 7 C s 122 3.561502 5 C s
118 -3.083936 5 C s 93 2.790287 4 C s
176 2.606322 7 C s 143 -2.497929 5 C dyy
140 -2.436978 5 C dxx 145 -2.106679 5 C dzz
Vector 359 Occ=0.000000D+00 E= 3.588359D+01
MO Center= -2.5D-01, 2.1D-01, 3.6D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.301317 6 C s 39 -4.527983 2 C s
151 4.545648 6 C s 35 -3.334420 2 C s
147 -3.348997 6 C s 122 2.979165 5 C s
217 -2.895136 8 N s 172 -2.643212 6 C dyy
31 2.447373 2 C s 169 -2.186478 6 C dxx
Vector 360 Occ=0.000000D+00 E= 3.629631D+01
MO Center= -3.2D-01, 5.4D-01, 5.2D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.709500 6 C s 126 4.461782 5 C s
184 4.470215 7 C s 39 -3.729416 2 C s
97 -3.377752 4 C s 180 3.304111 7 C s
151 -3.166658 6 C s 122 2.920070 5 C s
68 2.850847 3 C s 93 -2.786175 4 C s
Vector 361 Occ=0.000000D+00 E= 5.061031D+01
MO Center= 9.2D-01, -1.7D+00, -1.5D-01, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.905980 8 N s 209 5.543710 8 N s
205 -4.501863 8 N s 230 -2.746031 8 N dyy
227 -2.715846 8 N dxx 232 -2.680593 8 N dzz
204 2.647922 8 N s 226 -2.656013 8 N dzz
221 -2.627610 8 N dxx 224 -2.631797 8 N dyy
Vector 362 Occ=0.000000D+00 E= 6.698079D+01
MO Center= 1.7D-01, -1.6D+00, -2.3D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.527728 8 N s 271 4.476640 10 O s
242 4.231908 9 O s 275 -3.679879 10 O s
246 -3.593287 9 O s 267 3.351676 10 O s
10 -3.227586 1 O s 238 3.104537 9 O s
72 2.911953 3 C s 263 -2.793579 10 O s
Vector 363 Occ=0.000000D+00 E= 6.713346D+01
MO Center= -1.8D+00, 2.9D-02, 2.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.851414 1 O s 217 4.890758 8 N s
6 4.449632 1 O s 2 -3.686904 1 O s
72 3.048617 3 C s 242 2.838157 9 O s
14 -2.813817 1 O s 246 -2.801946 9 O s
39 2.577437 2 C s 43 2.552417 2 C s
Vector 364 Occ=0.000000D+00 E= 6.736226D+01
MO Center= 2.0D+00, 7.5D-01, -2.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.456635 11 O s 296 5.029292 11 O s
126 4.540251 5 C s 292 -4.253779 11 O s
155 -3.994429 6 C s 97 -3.777742 4 C s
127 -3.186881 5 C px 68 3.114720 3 C s
184 2.920845 7 C s 304 -2.861785 11 O s
Vector 365 Occ=0.000000D+00 E= 6.773780D+01
MO Center= 1.1D+00, -2.3D+00, -1.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -7.577380 10 O s 246 7.458174 9 O s
271 6.071589 10 O s 242 -5.998807 9 O s
218 -4.219939 8 N px 267 3.655624 10 O s
238 -3.610517 9 O s 263 -3.139532 10 O s
234 3.101468 9 O s 220 3.081712 8 N pz
center of mass
--------------
x = 0.04157676 y = -0.10304607 z = -0.00542512
moments of inertia (a.u.)
------------------
1379.835413215177 452.713769000675 262.329870310142
452.713769000675 1615.491880483142 -54.530795795723
262.329870310142 -54.530795795723 2854.446431087855
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 -0.712203 -0.419807 -0.419807 0.127411
1 0 1 0 2.653731 1.663695 1.663695 -0.673659
1 0 0 1 0.160673 -0.017541 -0.017541 0.195755
2 2 0 0 -44.119616 -431.076878 -431.076878 818.034141
2 1 1 0 2.274617 115.736038 115.736038 -229.197458
2 1 0 1 0.857567 68.962285 68.962285 -137.067003
2 0 2 0 -43.959135 -371.565347 -371.565347 699.171559
2 0 1 1 0.448305 -13.883101 -13.883101 28.214508
2 0 0 2 -48.461373 -42.237112 -42.237112 36.012851
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 369
number of shells: 151
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 18.0 434
C 0.70 49 15.0 434
N 0.65 49 16.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 764
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.991502 1.367829 0.839337 -0.000029 -0.000009 0.000007
2 C -3.423387 1.482295 0.492823 0.000032 0.000025 0.000001
3 C -2.083311 3.760601 0.317361 -0.000050 -0.000007 -0.000029
4 C 0.522495 3.739303 -0.037664 0.000019 -0.000026 -0.000046
5 C 1.880952 1.473727 -0.256909 -0.000040 0.000031 -0.000015
6 C 0.496202 -0.798184 -0.076511 -0.000001 0.000001 -0.000012
7 C -2.112208 -0.791430 0.317918 0.000029 -0.000014 0.000030
8 N 1.729964 -3.288409 -0.279701 -0.000052 -0.000025 0.000059
9 O 3.713278 -3.424643 -1.499534 0.000033 0.000013 -0.000013
10 O 0.664190 -5.093445 0.764014 0.000042 0.000023 -0.000015
11 O 4.436741 1.448488 -0.557837 0.000035 -0.000024 0.000059
12 H -6.659043 3.073829 0.929210 0.000007 -0.000007 0.000002
13 H -3.074759 5.564597 0.464778 0.000005 -0.000000 0.000039
14 H 1.547200 5.527773 -0.147477 -0.000002 0.000004 0.000025
15 H -3.095802 -2.588845 0.484639 -0.000010 0.000016 -0.000040
16 H 5.033971 3.184156 -0.487443 -0.000018 -0.000001 -0.000053
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 65.47 |
----------------------------------------
| WALL | 0.04 | 65.55 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 12 -586.75600133 -3.9D-07 0.00004 0.00001 0.00092 0.00339 4624.0
ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.37264 0.00002
2 Stretch 1 12 0.97059 -0.00001
3 Stretch 2 3 1.40180 -0.00002
4 Stretch 2 7 1.39201 0.00001
5 Stretch 3 4 1.39172 0.00002
6 Stretch 3 13 1.09209 0.00000
7 Stretch 4 5 1.40270 -0.00001
8 Stretch 4 14 1.09230 0.00000
9 Stretch 5 6 1.41119 -0.00002
10 Stretch 5 11 1.36187 0.00002
11 Stretch 6 7 1.39601 -0.00001
12 Stretch 6 8 1.47456 -0.00000
13 Stretch 7 15 1.08784 -0.00001
14 Stretch 8 9 1.23425 0.00003
15 Stretch 8 10 1.23915 -0.00004
16 Stretch 11 16 0.97204 -0.00001
17 Bend 1 2 3 123.20580 0.00000
18 Bend 1 2 7 117.66046 -0.00000
19 Bend 2 1 12 109.01591 -0.00001
20 Bend 2 3 4 120.21240 -0.00001
21 Bend 2 3 13 120.26793 0.00001
22 Bend 2 7 6 120.33130 0.00000
23 Bend 2 7 15 120.78871 -0.00001
24 Bend 3 2 7 119.13348 -0.00000
25 Bend 3 4 5 121.72652 -0.00000
26 Bend 3 4 14 119.47442 -0.00000
27 Bend 4 3 13 119.51932 0.00000
28 Bend 4 5 6 117.15768 0.00001
29 Bend 4 5 11 121.80297 0.00001
30 Bend 5 4 14 118.79901 0.00000
31 Bend 5 6 7 121.42324 0.00000
32 Bend 5 6 8 121.76971 -0.00003
33 Bend 5 11 16 108.00719 -0.00001
34 Bend 6 5 11 121.01274 -0.00002
35 Bend 6 7 15 118.87999 0.00001
36 Bend 6 8 9 117.82866 -0.00002
37 Bend 6 8 10 117.05561 0.00002
38 Bend 7 6 8 116.80613 0.00002
39 Bend 9 8 10 125.10663 -0.00000
40 Torsion 1 2 3 4 -179.92271 0.00000
41 Torsion 1 2 3 13 0.29250 0.00001
42 Torsion 1 2 7 6 178.93801 0.00001
43 Torsion 1 2 7 15 -1.04476 0.00001
44 Torsion 2 3 4 5 0.68379 -0.00001
45 Torsion 2 3 4 14 -179.23505 0.00001
46 Torsion 2 7 6 5 1.30487 -0.00001
47 Torsion 2 7 6 8 -179.03824 -0.00001
48 Torsion 3 2 1 12 0.14365 0.00000
49 Torsion 3 2 7 6 -1.24034 0.00000
50 Torsion 3 2 7 15 178.77689 0.00001
51 Torsion 3 4 5 6 -0.62999 0.00000
52 Torsion 3 4 5 11 -178.77103 0.00001
53 Torsion 4 3 2 7 0.26608 0.00000
54 Torsion 4 5 6 7 -0.36026 0.00001
55 Torsion 4 5 6 8 179.99994 0.00001
56 Torsion 4 5 11 16 3.09050 -0.00003
57 Torsion 5 4 3 13 -179.52981 -0.00002
58 Torsion 5 6 7 15 -178.71203 -0.00001
59 Torsion 5 6 8 9 -26.48340 0.00000
60 Torsion 5 6 8 10 154.55736 -0.00001
61 Torsion 6 5 4 14 179.28939 -0.00001
62 Torsion 6 5 11 16 -174.97959 -0.00002
63 Torsion 7 2 1 12 179.95746 -0.00000
64 Torsion 7 2 3 13 -179.51871 0.00001
65 Torsion 7 6 5 11 177.79638 0.00000
66 Torsion 7 6 8 9 153.86098 0.00000
67 Torsion 7 6 8 10 -25.09826 -0.00000
68 Torsion 8 6 5 11 -1.84342 0.00000
69 Torsion 8 6 7 15 0.94487 -0.00001
70 Torsion 11 5 4 14 1.14835 -0.00001
71 Torsion 13 3 4 14 0.55135 -0.00000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 369
number of shells: 151
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 18.0 434
C 0.70 49 15.0 434
N 0.65 49 16.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 764
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.73487E-07
Largest S eigenvalue : 8.23405E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
6.73D-07 1.75D-06 6.03D-06 8.23D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Time after variat. SCF: 4627.7
Time prior to 1st pass: 4627.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250574
Stack Space remaining (MW): 62.26 62256852
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -586.7560008780 -1.18D+03 1.68D-05 3.81D-06 4656.1
d= 0,ls=0.0,diis 2 -586.7560014602 -5.82D-07 1.88D-06 1.01D-07 4685.9
Total DFT energy = -586.756001460219
One electron energy = -1984.774563736769
Coulomb energy = 876.180745267232
Exchange-Corr. energy = -74.951392416484
Nuclear repulsion energy = 596.789209425802
Numeric. integr. density = 79.999992621439
Total iterative time = 58.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.881137D+01
MO Center= 2.3D+00, 7.7D-01, -3.0D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.553295 11 O s 292 0.461799 11 O s
300 0.047610 11 O s 126 0.029647 5 C s
155 -0.026640 6 C s
Vector 2 Occ=2.000000D+00 E=-1.880714D+01
MO Center= -3.2D+00, 7.2D-01, 4.4D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.553288 1 O s 2 0.461856 1 O s
10 0.043438 1 O s
Vector 3 Occ=2.000000D+00 E=-1.878123D+01
MO Center= 2.0D+00, -1.8D+00, -7.9D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.553242 9 O s 234 0.461876 9 O s
246 -0.056277 9 O s 242 0.048610 9 O s
217 0.038790 8 N s
Vector 4 Occ=2.000000D+00 E=-1.878041D+01
MO Center= 3.5D-01, -2.7D+00, 4.0D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.553245 10 O s 263 0.461874 10 O s
275 -0.055575 10 O s 271 0.048400 10 O s
217 0.038251 8 N s 72 0.032215 3 C s
Vector 5 Occ=2.000000D+00 E=-1.420899D+01
MO Center= 9.2D-01, -1.7D+00, -1.5D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.559856 8 N s 205 0.455966 8 N s
213 0.054392 8 N s 209 0.027172 8 N s
Vector 6 Occ=2.000000D+00 E=-9.985063D+00
MO Center= 1.0D+00, 7.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565885 5 C s 118 0.450591 5 C s
126 0.056687 5 C s 122 0.041000 5 C s
Vector 7 Occ=2.000000D+00 E=-9.974103D+00
MO Center= -1.8D+00, 7.8D-01, 2.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565873 2 C s 31 0.450625 2 C s
39 0.070961 2 C s 35 0.037221 2 C s
53 -0.025403 2 C dxx
Vector 8 Occ=2.000000D+00 E=-9.959848D+00
MO Center= 2.6D-01, -4.2D-01, -4.0D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565846 6 C s 147 0.450452 6 C s
155 0.061868 6 C s 151 0.037793 6 C s
217 -0.030447 8 N s 172 -0.025768 6 C dyy
Vector 9 Occ=2.000000D+00 E=-9.926597D+00
MO Center= -1.1D+00, 2.0D+00, 1.6D-01, r^2= 6.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.560634 3 C s 60 0.446599 3 C s
88 0.075982 4 C s 89 0.060628 4 C s
68 0.043597 3 C s 64 0.043276 3 C s
155 0.028846 6 C s
Vector 10 Occ=2.000000D+00 E=-9.925108D+00
MO Center= 2.5D-01, 2.0D+00, -1.7D-02, r^2= 6.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.560645 4 C s 89 0.446594 4 C s
59 -0.076076 3 C s 60 -0.060498 3 C s
97 0.047504 4 C s 93 0.040704 4 C s
184 0.030588 7 C s
Vector 11 Occ=2.000000D+00 E=-9.917940D+00
MO Center= -1.1D+00, -4.2D-01, 1.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565770 7 C s 176 0.450544 7 C s
180 0.046371 7 C s 101 -0.038248 4 C s
43 0.035487 2 C s 97 0.035490 4 C s
184 0.030981 7 C s
Vector 12 Occ=2.000000D+00 E=-1.127425D+00
MO Center= 1.0D+00, -2.0D+00, -1.8D-01, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.397827 8 N s 238 0.265799 9 O s
267 0.259378 10 O s 242 0.147586 9 O s
271 0.144767 10 O s 213 0.142436 8 N s
205 -0.139157 8 N s 204 -0.093441 8 N s
234 -0.090614 9 O s 217 0.088353 8 N s
Vector 13 Occ=2.000000D+00 E=-1.004965D+00
MO Center= 2.1D+00, 8.8D-01, -2.5D-01, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.498887 11 O s 300 0.335755 11 O s
292 -0.168462 11 O s 126 0.159409 5 C s
122 0.145160 5 C s 155 -0.116918 6 C s
291 -0.110465 11 O s 127 -0.092505 5 C px
97 -0.087356 4 C s 360 0.085834 16 H s
Vector 14 Occ=2.000000D+00 E=-9.973317D-01
MO Center= -2.9D+00, 8.7D-01, 4.1D-01, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.504679 1 O s 10 0.331552 1 O s
2 -0.169973 1 O s 35 0.144990 2 C s
39 0.117621 2 C s 1 -0.111495 1 O s
320 0.087414 12 H s 184 -0.080091 7 C s
36 -0.072664 2 C px 68 -0.068238 3 C s
Vector 15 Occ=2.000000D+00 E=-9.643092D-01
MO Center= 1.1D+00, -2.0D+00, -1.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.355288 9 O s 267 -0.355991 10 O s
271 -0.236864 10 O s 242 0.234269 9 O s
210 0.156497 8 N px 234 -0.119543 9 O s
263 0.119944 10 O s 212 -0.115455 8 N pz
206 0.109473 8 N px 211 0.083072 8 N py
Vector 16 Occ=2.000000D+00 E=-8.151660D-01
MO Center= -2.2D-01, 4.5D-01, 3.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.263668 6 C s 180 0.206681 7 C s
93 0.179603 4 C s 122 0.177997 5 C s
64 0.176891 3 C s 35 0.158691 2 C s
296 -0.105213 11 O s 147 -0.095082 6 C s
6 -0.090598 1 O s 184 0.080595 7 C s
Vector 17 Occ=2.000000D+00 E=-7.430197D-01
MO Center= -4.0D-02, 3.2D-01, 8.5D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.259776 6 C s 64 0.246184 3 C s
93 0.222611 4 C s 211 -0.132528 8 N py
209 -0.128673 8 N s 267 0.123020 10 O s
35 0.119858 2 C s 238 0.115640 9 O s
217 0.113660 8 N s 271 0.097830 10 O s
Vector 18 Occ=2.000000D+00 E=-7.015993D-01
MO Center= -5.8D-01, 6.6D-01, 9.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.266077 2 C s 180 0.254951 7 C s
122 -0.241001 5 C s 93 -0.205291 4 C s
296 0.113990 11 O s 6 -0.110468 1 O s
184 0.101145 7 C s 176 -0.094345 7 C s
31 -0.091463 2 C s 43 -0.084497 2 C s
Vector 19 Occ=2.000000D+00 E=-6.472292D-01
MO Center= 1.3D-02, 2.1D-01, 2.5D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.262726 3 C s 122 -0.217074 5 C s
209 0.215989 8 N s 180 -0.154870 7 C s
267 -0.145559 10 O s 238 -0.141598 9 O s
153 -0.133192 6 C py 213 0.128966 8 N s
271 -0.128604 10 O s 211 0.127561 8 N py
Vector 20 Occ=2.000000D+00 E=-5.985625D-01
MO Center= 2.9D-01, 8.4D-01, -1.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.221339 4 C s 180 0.181716 7 C s
35 -0.173181 2 C s 122 -0.148536 5 C s
97 0.128749 4 C s 297 0.124031 11 O px
298 0.123004 11 O py 124 0.119490 5 C py
152 -0.106442 6 C px 361 0.100478 16 H s
Vector 21 Occ=2.000000D+00 E=-5.740556D-01
MO Center= -1.2D+00, 4.7D-01, 1.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.176940 8 N s 7 0.175395 1 O px
8 -0.137190 1 O py 151 -0.137089 6 C s
35 0.132881 2 C s 11 0.123022 1 O px
321 -0.122678 12 H s 3 0.120197 1 O px
93 0.118994 4 C s 238 -0.119091 9 O s
Vector 22 Occ=2.000000D+00 E=-5.274707D-01
MO Center= 5.6D-01, 5.4D-01, -7.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.226249 3 C s 130 -0.168963 5 C s
102 0.159120 4 C px 297 -0.159214 11 O px
123 0.150646 5 C px 184 0.137249 7 C s
298 -0.137081 11 O py 132 -0.124019 5 C py
180 0.120936 7 C s 209 -0.116792 8 N s
Vector 23 Occ=2.000000D+00 E=-5.080377D-01
MO Center= 1.3D-01, -5.7D-01, 8.5D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -0.200948 10 O s 267 -0.193373 10 O s
209 0.191576 8 N s 242 -0.165551 9 O s
238 -0.163867 9 O s 151 -0.155516 6 C s
297 -0.143163 11 O px 7 -0.140626 1 O px
101 -0.132727 4 C s 180 0.121897 7 C s
Vector 24 Occ=2.000000D+00 E=-4.870689D-01
MO Center= 3.3D-01, -3.3D-01, -8.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.193150 4 C s 212 0.166473 8 N pz
210 0.163846 8 N px 72 0.160343 3 C s
43 -0.142022 2 C s 241 0.129003 9 O pz
124 -0.121031 5 C py 65 0.116613 3 C px
94 -0.114253 4 C px 37 -0.111175 2 C py
Vector 25 Occ=2.000000D+00 E=-4.748891D-01
MO Center= 4.9D-01, -7.5D-01, -8.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.220285 8 N pz 72 0.179774 3 C s
208 0.143766 8 N pz 211 0.143065 8 N py
239 0.141625 9 O px 270 0.136427 10 O pz
216 0.134441 8 N pz 130 -0.126626 5 C s
242 0.117933 9 O s 238 0.116097 9 O s
Vector 26 Occ=2.000000D+00 E=-4.638879D-01
MO Center= -3.1D-01, -5.5D-01, 1.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 0.193822 10 O s 267 0.173991 10 O s
211 0.142566 8 N py 212 -0.137727 8 N pz
269 -0.123593 10 O py 36 0.116550 2 C px
7 -0.113149 1 O px 331 -0.113597 13 H s
268 -0.108882 10 O px 43 0.103474 2 C s
Vector 27 Occ=2.000000D+00 E=-4.523337D-01
MO Center= 6.1D-01, -9.3D-01, -1.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -0.215849 9 O s 210 0.204403 8 N px
238 -0.178520 9 O s 271 0.172347 10 O s
239 -0.150288 9 O px 269 -0.146495 10 O py
267 0.140772 10 O s 206 0.133341 8 N px
241 0.129034 9 O pz 65 -0.109761 3 C px
Vector 28 Occ=2.000000D+00 E=-4.186295D-01
MO Center= -2.1D-01, 1.1D+00, 5.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.209094 4 C py 341 0.191928 14 H s
91 0.146305 4 C py 340 0.144749 14 H s
182 0.142906 7 C py 351 -0.134484 15 H s
64 -0.115210 3 C s 122 -0.114243 5 C s
35 0.111002 2 C s 151 0.110866 6 C s
Vector 29 Occ=2.000000D+00 E=-4.036504D-01
MO Center= -5.1D-01, 5.1D-01, 5.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.180333 7 C px 152 0.165610 6 C px
177 -0.129163 7 C px 37 -0.123518 2 C py
331 0.120333 13 H s 7 -0.116265 1 O px
148 0.115886 6 C px 66 0.114038 3 C py
65 -0.097086 3 C px 122 0.094627 5 C s
Vector 30 Occ=2.000000D+00 E=-3.994360D-01
MO Center= -1.6D-01, 6.9D-01, 3.2D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.172805 5 C pz 299 0.172693 11 O pz
38 0.154741 2 C pz 9 0.147189 1 O pz
303 0.144851 11 O pz 13 0.124541 1 O pz
295 0.117332 11 O pz 96 0.114423 4 C pz
67 0.110015 3 C pz 121 0.109840 5 C pz
Vector 31 Occ=2.000000D+00 E=-3.871839D-01
MO Center= -7.8D-01, 3.8D-01, 1.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.189500 1 O py 10 -0.170300 1 O s
351 0.154816 15 H s 297 0.144330 11 O px
12 0.140275 1 O py 6 -0.134473 1 O s
298 -0.134901 11 O py 4 0.132258 1 O py
182 -0.129192 7 C py 186 -0.129305 7 C py
Vector 32 Occ=2.000000D+00 E=-3.713801D-01
MO Center= -5.8D-01, 7.7D-01, 8.9D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.238837 1 O pz 299 -0.229122 11 O pz
13 0.205324 1 O pz 303 -0.195228 11 O pz
38 0.171880 2 C pz 5 0.162689 1 O pz
295 -0.155990 11 O pz 125 -0.150348 5 C pz
34 0.110841 2 C pz 121 -0.097431 5 C pz
Vector 33 Occ=2.000000D+00 E=-3.464179D-01
MO Center= 5.5D-01, 9.3D-01, -5.8D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 0.231424 11 O py 101 -0.191794 4 C s
300 -0.177326 11 O s 302 0.176022 11 O py
72 -0.160502 3 C s 294 0.160988 11 O py
297 -0.158990 11 O px 94 -0.152985 4 C px
8 0.144841 1 O py 65 0.145498 3 C px
Vector 34 Occ=2.000000D+00 E=-3.379571D-01
MO Center= -1.4D+00, 8.4D-01, 2.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.185316 1 O py 72 -0.175330 3 C s
37 -0.169490 2 C py 10 -0.159248 1 O s
41 -0.155124 2 C py 66 0.155528 3 C py
12 0.143799 1 O py 182 0.136678 7 C py
4 0.129729 1 O py 130 0.128401 5 C s
Vector 35 Occ=2.000000D+00 E=-2.985287D-01
MO Center= -3.7D-01, 6.7D-01, 5.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.243507 1 O pz 299 0.240800 11 O pz
13 0.215977 1 O pz 303 0.212373 11 O pz
5 0.166105 1 O pz 295 0.164124 11 O pz
154 -0.135408 6 C pz 96 -0.120448 4 C pz
183 -0.118866 7 C pz 67 -0.117369 3 C pz
Vector 36 Occ=2.000000D+00 E=-2.752448D-01
MO Center= 1.1D+00, -2.1D+00, -2.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.305448 3 C s 241 0.264038 9 O pz
270 -0.261753 10 O pz 130 -0.245924 5 C s
217 0.237069 8 N s 245 0.230368 9 O pz
274 -0.229699 10 O pz 237 0.180378 9 O pz
266 -0.179216 10 O pz 239 0.174925 9 O px
Vector 37 Occ=2.000000D+00 E=-2.695605D-01
MO Center= -1.9D-01, 1.2D-01, 1.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.189522 3 C pz 154 -0.188803 6 C pz
96 0.185248 4 C pz 268 0.183289 10 O px
272 0.163458 10 O px 183 -0.157139 7 C pz
71 0.147277 3 C pz 158 -0.147400 6 C pz
100 0.144853 4 C pz 264 0.127264 10 O px
Vector 38 Occ=2.000000D+00 E=-2.589496D-01
MO Center= 9.7D-01, -1.8D+00, -1.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.264309 9 O py 269 0.239351 10 O py
244 0.237802 9 O py 273 0.206974 10 O py
217 -0.196477 8 N s 236 0.184873 9 O py
265 0.169369 10 O py 268 -0.125671 10 O px
272 -0.123171 10 O px 153 0.120336 6 C py
Vector 39 Occ=2.000000D+00 E=-2.378336D-01
MO Center= 1.0D+00, -1.8D+00, -2.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.309282 9 O py 244 0.283848 9 O py
268 0.219151 10 O px 236 0.212879 9 O py
272 0.190873 10 O px 264 0.152559 10 O px
270 -0.149057 10 O pz 273 -0.131049 10 O py
274 -0.126943 10 O pz 269 -0.121684 10 O py
Vector 40 Occ=2.000000D+00 E=-2.106252D-01
MO Center= -4.6D-01, 7.0D-01, 6.8D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.206027 1 O pz 299 -0.195681 11 O pz
13 0.193872 1 O pz 38 -0.184149 2 C pz
303 -0.184493 11 O pz 125 0.179956 5 C pz
42 -0.166189 2 C pz 129 0.162833 5 C pz
5 0.140881 1 O pz 183 -0.138955 7 C pz
Vector 41 Occ=0.000000D+00 E=-1.212073D-01
MO Center= 6.0D-01, -1.1D+00, -1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.312033 3 C s 216 -0.255024 8 N pz
212 -0.240307 8 N pz 130 -0.207916 5 C s
245 0.205227 9 O pz 274 0.197016 10 O pz
241 0.194849 9 O pz 270 0.184456 10 O pz
71 -0.166978 3 C pz 214 -0.162240 8 N px
Vector 42 Occ=0.000000D+00 E=-6.301067D-02
MO Center= -5.4D-02, 5.5D-01, 1.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.445372 4 C pz 100 0.330639 4 C pz
162 -0.325754 6 C pz 191 0.315064 7 C pz
75 -0.295652 3 C pz 187 0.279197 7 C pz
96 0.238596 4 C pz 220 0.228053 8 N pz
246 0.207239 9 O s 71 -0.203417 3 C pz
Vector 43 Occ=0.000000D+00 E=-4.099984D-02
MO Center= -3.2D-01, 1.8D+00, 2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.792646 2 C s 343 -0.791899 14 H s
333 -0.776745 13 H s 217 0.627620 8 N s
74 0.537331 3 C py 161 0.500238 6 C py
101 -0.458865 4 C s 103 0.453427 4 C py
45 0.445710 2 C py 188 0.414258 7 C s
Vector 44 Occ=0.000000D+00 E=-3.929323D-02
MO Center= -1.2D+00, 1.6D+00, -1.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.058485 2 C s 333 -0.932591 13 H s
343 -0.733439 14 H s 74 0.696905 3 C py
72 0.669946 3 C s 102 0.628738 4 C px
101 -0.491863 4 C s 161 0.479643 6 C py
323 -0.455683 12 H s 45 0.392037 2 C py
Vector 45 Occ=0.000000D+00 E=-3.468080D-02
MO Center= 1.1D-01, 2.3D+00, 8.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -1.692999 4 C s 43 1.663221 2 C s
72 1.355494 3 C s 103 -1.187538 4 C py
343 1.120249 14 H s 130 -1.095507 5 C s
74 0.986374 3 C py 73 0.957428 3 C px
102 0.837379 4 C px 333 -0.699102 13 H s
Vector 46 Occ=0.000000D+00 E=-9.165557D-03
MO Center= -3.3D-01, 2.7D+00, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.502622 4 C s 72 2.427691 3 C s
333 -1.770967 13 H s 343 -1.663945 14 H s
217 -1.093960 8 N s 43 -1.003859 2 C s
73 -0.940616 3 C px 323 0.849370 12 H s
102 0.799676 4 C px 363 0.794298 16 H s
Vector 47 Occ=0.000000D+00 E= 8.555276D-03
MO Center= -1.1D+00, -1.0D+00, 1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 3.564092 15 H s 43 -3.223648 2 C s
102 -3.178459 4 C px 190 3.043833 7 C py
101 2.899931 4 C s 161 -2.806207 6 C py
217 -2.565083 8 N s 132 2.129838 5 C py
45 -1.802889 2 C py 189 1.806802 7 C px
Vector 48 Occ=0.000000D+00 E= 2.167811D-02
MO Center= -9.3D-01, 5.9D-01, 1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.906941 3 C s 130 -4.177774 5 C s
333 -3.622400 13 H s 217 3.484153 8 N s
102 3.082361 4 C px 74 2.768008 3 C py
353 2.598765 15 H s 132 -2.197094 5 C py
159 -2.176067 6 C s 188 -1.856180 7 C s
Vector 49 Occ=0.000000D+00 E= 3.378396D-02
MO Center= -2.9D-01, 2.1D+00, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.917011 14 H s 103 -4.615339 4 C py
333 -3.872904 13 H s 72 3.330366 3 C s
101 -3.332391 4 C s 74 3.054569 3 C py
43 2.816163 2 C s 130 -1.971138 5 C s
363 -1.705039 16 H s 73 1.668753 3 C px
Vector 50 Occ=0.000000D+00 E= 3.818146D-02
MO Center= -5.2D-01, 1.6D+00, 3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 1.197625 9 O s 72 1.038148 3 C s
162 -0.968314 6 C pz 218 -0.859030 8 N px
220 0.833222 8 N pz 343 0.792273 14 H s
275 -0.766026 10 O s 133 0.754675 5 C pz
43 0.747071 2 C s 75 0.673201 3 C pz
Vector 51 Occ=0.000000D+00 E= 5.576128D-02
MO Center= -2.2D-01, 8.8D-01, 3.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.775905 3 C s 130 -3.409848 5 C s
159 -2.513236 6 C s 217 2.051556 8 N s
160 -2.041179 6 C px 101 1.997302 4 C s
132 -1.956556 5 C py 44 -1.788967 2 C px
188 -1.741819 7 C s 189 1.621302 7 C px
Vector 52 Occ=0.000000D+00 E= 5.797330D-02
MO Center= -3.0D-01, -2.4D-01, -2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.678064 3 C s 130 -6.172995 5 C s
159 -3.925957 6 C s 102 3.777083 4 C px
132 -3.654591 5 C py 44 -3.393882 2 C px
161 3.278730 6 C py 73 3.253177 3 C px
160 -3.001806 6 C px 333 2.863384 13 H s
Vector 53 Occ=0.000000D+00 E= 6.161989D-02
MO Center= -8.2D-01, 2.1D+00, 2.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.338839 2 C s 323 -2.064855 12 H s
130 2.031780 5 C s 102 2.019650 4 C px
343 -2.013423 14 H s 188 1.902807 7 C s
45 1.868576 2 C py 73 -1.845933 3 C px
159 1.847571 6 C s 333 -1.685088 13 H s
Vector 54 Occ=0.000000D+00 E= 6.901184D-02
MO Center= 6.5D-01, 1.1D+00, -6.1D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.916231 4 C s 43 -4.782205 2 C s
44 -3.970778 2 C px 74 -3.545579 3 C py
102 -3.419861 4 C px 363 3.256800 16 H s
73 -2.900716 3 C px 353 -2.914933 15 H s
190 -2.678724 7 C py 323 -2.520448 12 H s
Vector 55 Occ=0.000000D+00 E= 7.166136D-02
MO Center= -3.4D-01, 4.6D-01, 1.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.576738 3 C s 102 1.590849 4 C px
132 -1.486081 5 C py 130 -1.419082 5 C s
75 -1.198005 3 C pz 343 -0.825646 14 H s
101 0.812623 4 C s 133 0.796561 5 C pz
161 0.776002 6 C py 159 -0.701417 6 C s
Vector 56 Occ=0.000000D+00 E= 8.087915D-02
MO Center= -9.4D-01, 1.5D+00, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.168421 3 C s 102 9.257927 4 C px
130 -8.581085 5 C s 132 -6.361966 5 C py
73 6.241053 3 C px 43 5.732349 2 C s
343 -5.364821 14 H s 159 -3.606337 6 C s
323 2.223342 12 H s 161 2.077575 6 C py
Vector 57 Occ=0.000000D+00 E= 9.246086D-02
MO Center= -9.1D-01, 2.4D+00, 6.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 -6.189539 13 H s 101 5.928834 4 C s
73 -4.769298 3 C px 161 4.382522 6 C py
43 -4.168761 2 C s 74 3.370912 3 C py
130 3.280450 5 C s 217 3.266154 8 N s
103 2.892004 4 C py 45 -2.443517 2 C py
Vector 58 Occ=0.000000D+00 E= 9.447234D-02
MO Center= -2.5D-01, 7.4D-01, 3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.987346 2 C s 102 9.835803 4 C px
101 -9.331047 4 C s 72 8.774380 3 C s
73 8.478001 3 C px 130 -7.702854 5 C s
132 -5.143613 5 C py 343 -4.489355 14 H s
74 3.535194 3 C py 45 3.150473 2 C py
Vector 59 Occ=0.000000D+00 E= 9.821257D-02
MO Center= -6.7D-01, 7.2D-01, -1.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.741959 2 C pz 217 2.450786 8 N s
43 -2.066329 2 C s 133 -2.074820 5 C pz
191 -1.844588 7 C pz 162 1.813593 6 C pz
72 -1.782492 3 C s 101 1.721011 4 C s
102 -1.664478 4 C px 74 -1.518445 3 C py
Vector 60 Occ=0.000000D+00 E= 1.030533D-01
MO Center= 3.4D-01, 8.4D-01, -1.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.145776 4 C s 217 8.143758 8 N s
131 6.358096 5 C px 72 6.267706 3 C s
43 -5.284145 2 C s 74 -5.286815 3 C py
44 -5.235700 2 C px 159 -5.080835 6 C s
333 4.598718 13 H s 130 -4.491258 5 C s
Vector 61 Occ=0.000000D+00 E= 1.069263D-01
MO Center= -4.3D-01, -3.5D-02, 3.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.424898 3 C s 101 9.021680 4 C s
130 -7.612975 5 C s 132 -6.436361 5 C py
43 -5.192389 2 C s 45 -5.065044 2 C py
159 -4.902687 6 C s 103 -4.336665 4 C py
74 -4.170640 3 C py 333 3.897009 13 H s
Vector 62 Occ=0.000000D+00 E= 1.136707D-01
MO Center= -2.7D-02, 5.1D-01, -1.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.697283 3 C s 101 5.009209 4 C s
43 -4.135170 2 C s 130 -3.887397 5 C s
45 -3.844027 2 C py 133 -3.426794 5 C pz
132 -2.433759 5 C py 103 -2.214033 4 C py
104 2.205989 4 C pz 73 -2.140217 3 C px
Vector 63 Occ=0.000000D+00 E= 1.152918D-01
MO Center= -4.1D-01, 4.6D-01, 9.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.145032 2 C s 162 3.136131 6 C pz
101 -2.820306 4 C s 75 2.771924 3 C pz
73 2.469821 3 C px 104 -2.191502 4 C pz
46 -2.142978 2 C pz 102 1.962830 4 C px
45 1.733846 2 C py 130 -1.515971 5 C s
Vector 64 Occ=0.000000D+00 E= 1.205951D-01
MO Center= -7.5D-01, 1.1D+00, 8.3D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.213564 3 C s 101 16.871194 4 C s
43 -14.976781 2 C s 45 -10.849742 2 C py
103 -10.887743 4 C py 130 -9.898273 5 C s
343 7.839646 14 H s 188 -7.532164 7 C s
73 -7.162388 3 C px 159 -6.992607 6 C s
Vector 65 Occ=0.000000D+00 E= 1.232867D-01
MO Center= -1.2D+00, -1.5D-01, 1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -24.013055 4 C s 43 23.333972 2 C s
73 12.500244 3 C px 45 11.129371 2 C py
190 -8.235478 7 C py 74 8.127232 3 C py
353 -8.033895 15 H s 217 7.131469 8 N s
188 6.287591 7 C s 102 6.143710 4 C px
Vector 66 Occ=0.000000D+00 E= 1.308407D-01
MO Center= 6.8D-02, 8.0D-01, -4.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.045602 4 C s 72 17.118032 3 C s
130 -12.024093 5 C s 43 -11.919974 2 C s
132 -11.361832 5 C py 159 -8.443438 6 C s
74 -7.590248 3 C py 188 -5.827282 7 C s
102 5.656305 4 C px 45 -4.272305 2 C py
Vector 67 Occ=0.000000D+00 E= 1.431708D-01
MO Center= 1.9D-01, 3.0D-01, 1.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.613854 3 C s 102 14.250972 4 C px
130 -11.119808 5 C s 132 -10.047283 5 C py
131 -8.595961 5 C px 343 -7.901362 14 H s
189 -5.440614 7 C px 353 -5.155116 15 H s
190 -4.863701 7 C py 73 4.205232 3 C px
Vector 68 Occ=0.000000D+00 E= 1.479136D-01
MO Center= 4.5D-02, 2.1D-01, 1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.763626 3 C s 132 -9.841198 5 C py
130 -8.852917 5 C s 162 -8.086608 6 C pz
101 7.048758 4 C s 275 -6.348808 10 O s
159 -5.668948 6 C s 246 5.601322 9 O s
191 5.142949 7 C pz 220 5.109905 8 N pz
Vector 69 Occ=0.000000D+00 E= 1.589270D-01
MO Center= -1.8D-01, 6.9D-02, 6.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.716842 3 C s 130 -16.417495 5 C s
132 -13.704271 5 C py 102 12.831331 4 C px
159 -8.873234 6 C s 73 5.582479 3 C px
75 -5.330866 3 C pz 188 -5.333994 7 C s
46 5.219073 2 C pz 133 -4.969740 5 C pz
Vector 70 Occ=0.000000D+00 E= 1.647132D-01
MO Center= -3.3D-01, 4.9D-01, -8.2D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 35.331552 3 C s 130 -24.653917 5 C s
102 18.853441 4 C px 132 -17.318908 5 C py
159 -12.892071 6 C s 217 10.733814 8 N s
103 -7.768527 4 C py 188 -7.247795 7 C s
101 6.904469 4 C s 161 6.681840 6 C py
Vector 71 Occ=0.000000D+00 E= 1.689874D-01
MO Center= -3.9D-01, 3.4D-01, -1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.863480 3 C s 130 -23.647011 5 C s
102 17.109053 4 C px 132 -16.061900 5 C py
159 -12.617412 6 C s 73 12.424852 3 C px
44 -9.759997 2 C px 160 -9.683302 6 C px
217 7.901946 8 N s 103 -7.747068 4 C py
Vector 72 Occ=0.000000D+00 E= 1.726728D-01
MO Center= -9.4D-02, -1.7D-01, -1.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.518558 3 C s 43 22.242401 2 C s
73 19.264392 3 C px 130 -18.620715 5 C s
101 -16.031962 4 C s 102 15.668919 4 C px
217 -14.680349 8 N s 103 -9.687825 4 C py
132 -8.734506 5 C py 45 7.705948 2 C py
Vector 73 Occ=0.000000D+00 E= 1.791453D-01
MO Center= -7.9D-01, 7.3D-01, 4.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.660404 3 C s 130 -22.669382 5 C s
101 18.409479 4 C s 132 -16.390101 5 C py
159 -14.024069 6 C s 102 10.815666 4 C px
188 -10.852599 7 C s 43 -10.272042 2 C s
44 -10.321858 2 C px 217 9.459041 8 N s
Vector 74 Occ=0.000000D+00 E= 1.850614D-01
MO Center= -1.5D-01, 4.9D-01, -7.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.026190 4 C s 43 -15.707924 2 C s
73 -14.462646 3 C px 217 -11.884772 8 N s
130 10.981125 5 C s 72 -9.022074 3 C s
102 -8.039958 4 C px 161 -8.075179 6 C py
160 6.813491 6 C px 132 6.547603 5 C py
Vector 75 Occ=0.000000D+00 E= 1.867511D-01
MO Center= -4.5D-02, 3.0D-01, 2.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 60.056007 4 C s 43 -49.396035 2 C s
45 -26.219801 2 C py 73 -23.868519 3 C px
72 20.697016 3 C s 74 -15.333736 3 C py
102 -14.155751 4 C px 159 -11.280246 6 C s
188 -11.215155 7 C s 131 10.540887 5 C px
Vector 76 Occ=0.000000D+00 E= 1.981359D-01
MO Center= 1.8D-01, 1.3D-01, -2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.960260 2 C s 217 -10.176764 8 N s
101 -9.272124 4 C s 102 9.224962 4 C px
73 8.118261 3 C px 72 6.704544 3 C s
161 -6.300462 6 C py 130 -5.474730 5 C s
275 4.360177 10 O s 74 4.329284 3 C py
Vector 77 Occ=0.000000D+00 E= 2.074836D-01
MO Center= -2.3D-01, 2.6D-02, 1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.672339 4 C s 43 -16.435480 2 C s
72 11.915582 3 C s 74 -9.273864 3 C py
45 -8.005361 2 C py 130 -7.979059 5 C s
159 -7.038423 6 C s 188 -6.324310 7 C s
132 -5.592039 5 C py 73 -4.955421 3 C px
Vector 78 Occ=0.000000D+00 E= 2.092308D-01
MO Center= 5.5D-01, -1.9D-01, 2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.128029 3 C s 130 -15.058932 5 C s
217 -13.559359 8 N s 102 10.980787 4 C px
132 -10.450687 5 C py 103 -8.945897 4 C py
161 -5.735086 6 C py 159 -5.397196 6 C s
160 4.496915 6 C px 246 4.477727 9 O s
Vector 79 Occ=0.000000D+00 E= 2.183398D-01
MO Center= 1.8D-01, 5.7D-01, 2.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 44.507776 3 C s 130 -32.580921 5 C s
102 26.238892 4 C px 43 17.262997 2 C s
132 -17.158960 5 C py 103 -15.128823 4 C py
73 14.895400 3 C px 159 -13.838974 6 C s
74 12.480649 3 C py 101 -9.143675 4 C s
Vector 80 Occ=0.000000D+00 E= 2.295445D-01
MO Center= -7.2D-01, 3.5D-02, 2.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.570627 4 C s 43 -15.298816 2 C s
72 12.915470 3 C s 132 -10.825102 5 C py
73 -8.737934 3 C px 189 7.830946 7 C px
45 -6.587724 2 C py 44 -5.728633 2 C px
74 -5.730815 3 C py 130 -5.476224 5 C s
Vector 81 Occ=0.000000D+00 E= 2.394532D-01
MO Center= -9.0D-01, 6.4D-01, 3.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 20.256449 4 C px 72 19.102535 3 C s
43 18.564631 2 C s 130 -16.721824 5 C s
73 16.177833 3 C px 132 -12.640484 5 C py
101 -11.527135 4 C s 343 -6.733132 14 H s
217 -6.275389 8 N s 45 5.741384 2 C py
Vector 82 Occ=0.000000D+00 E= 2.478360D-01
MO Center= -6.7D-01, -2.0D-01, -3.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.891245 3 C s 43 16.813502 2 C s
130 -15.316016 5 C s 73 12.757111 3 C px
102 12.688956 4 C px 103 -12.370420 4 C py
101 -11.876307 4 C s 74 10.991646 3 C py
190 -10.514506 7 C py 160 -9.746759 6 C px
Vector 83 Occ=0.000000D+00 E= 2.480471D-01
MO Center= -4.8D-01, -8.5D-02, 2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.287692 3 C s 43 33.065321 2 C s
102 27.372363 4 C px 101 -25.647037 4 C s
130 -25.334545 5 C s 73 24.983403 3 C px
132 -17.659443 5 C py 103 -11.375617 4 C py
74 10.062164 3 C py 45 9.716354 2 C py
Vector 84 Occ=0.000000D+00 E= 2.546246D-01
MO Center= -2.4D-01, 8.4D-01, -1.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.373247 2 C s 102 25.934362 4 C px
73 25.182451 3 C px 72 24.572369 3 C s
101 -23.346329 4 C s 130 -23.157027 5 C s
132 -10.597161 5 C py 45 9.772918 2 C py
103 -7.129211 4 C py 74 6.488992 3 C py
Vector 85 Occ=0.000000D+00 E= 2.605365D-01
MO Center= 4.3D-03, 4.5D-01, -1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 55.016181 3 C s 130 -35.937848 5 C s
101 31.091942 4 C s 132 -29.633313 5 C py
159 -21.120851 6 C s 102 20.889827 4 C px
45 -14.875332 2 C py 188 -14.378431 7 C s
43 -14.048045 2 C s 160 -10.470655 6 C px
Vector 86 Occ=0.000000D+00 E= 2.703192D-01
MO Center= 8.8D-01, 2.8D-01, -3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.456545 3 C s 133 5.996747 5 C pz
130 -5.614345 5 C s 102 4.964465 4 C px
162 -4.798824 6 C pz 217 4.817176 8 N s
44 4.146795 2 C px 104 -3.868500 4 C pz
43 3.821770 2 C s 132 -3.826003 5 C py
Vector 87 Occ=0.000000D+00 E= 2.728539D-01
MO Center= 1.1D+00, -5.8D-01, 2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -26.548362 4 C s 43 26.044506 2 C s
102 18.982956 4 C px 73 18.720290 3 C px
130 -16.791373 5 C s 72 16.563154 3 C s
217 9.923939 8 N s 74 9.335646 3 C py
45 8.905072 2 C py 103 -8.938477 4 C py
Vector 88 Occ=0.000000D+00 E= 2.865376D-01
MO Center= 1.7D-01, -5.6D-01, 3.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -13.350118 4 C s 43 12.739144 2 C s
74 11.459310 3 C py 102 7.291010 4 C px
219 -6.832910 8 N py 217 -6.496518 8 N s
162 -6.052206 6 C pz 246 5.945200 9 O s
333 -5.291980 13 H s 220 5.218666 8 N pz
Vector 89 Occ=0.000000D+00 E= 2.907594D-01
MO Center= 1.3D-01, 6.9D-01, -4.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 12.667174 4 C py 343 -8.520346 14 H s
102 6.112383 4 C px 161 5.788744 6 C py
72 -5.360686 3 C s 44 5.230664 2 C px
188 5.128316 7 C s 130 4.851020 5 C s
162 4.717036 6 C pz 159 4.665016 6 C s
Vector 90 Occ=0.000000D+00 E= 2.965761D-01
MO Center= -2.0D-02, 1.1D-01, -1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 9.897413 7 C py 103 -9.455893 4 C py
45 -8.660075 2 C py 74 8.260860 3 C py
72 7.748203 3 C s 161 -6.525981 6 C py
333 -5.827022 13 H s 131 5.549225 5 C px
43 -5.290984 2 C s 343 5.031061 14 H s
Vector 91 Occ=0.000000D+00 E= 2.979316D-01
MO Center= -5.5D-01, 3.3D-01, 2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.612589 4 C s 43 -26.411398 2 C s
72 25.373836 3 C s 45 -17.995532 2 C py
130 -16.886151 5 C s 132 -12.848633 5 C py
159 -12.550374 6 C s 188 -11.862501 7 C s
189 8.087703 7 C px 73 -7.135022 3 C px
Vector 92 Occ=0.000000D+00 E= 3.083194D-01
MO Center= 3.6D-01, -6.6D-01, -2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.152314 2 C s 101 -17.493475 4 C s
73 16.340008 3 C px 72 16.057600 3 C s
102 15.875004 4 C px 130 -11.649206 5 C s
132 -10.261493 5 C py 190 -10.021891 7 C py
45 9.101861 2 C py 103 -7.497078 4 C py
Vector 93 Occ=0.000000D+00 E= 3.149754D-01
MO Center= 6.9D-02, -1.3D-01, -8.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.164842 3 C s 130 -22.934897 5 C s
101 22.793096 4 C s 132 -16.543935 5 C py
159 -15.700176 6 C s 160 -14.502294 6 C px
189 12.148445 7 C px 74 -11.979043 3 C py
43 -11.807223 2 C s 44 -10.113493 2 C px
Vector 94 Occ=0.000000D+00 E= 3.213541D-01
MO Center= -7.0D-03, -4.7D-01, -1.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -20.510089 4 C s 43 19.565439 2 C s
45 11.521461 2 C py 73 11.269244 3 C px
102 6.888252 4 C px 103 5.255638 4 C py
14 -5.112968 1 O s 353 4.245171 15 H s
343 -3.963346 14 H s 97 3.878287 4 C s
Vector 95 Occ=0.000000D+00 E= 3.271118D-01
MO Center= 1.4D+00, -3.6D-01, -1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.719551 3 C s 132 -19.110528 5 C py
130 -17.168142 5 C s 102 12.634324 4 C px
159 -10.597238 6 C s 161 9.809387 6 C py
73 9.485212 3 C px 304 -7.355909 11 O s
131 6.807218 5 C px 190 -6.777840 7 C py
Vector 96 Occ=0.000000D+00 E= 3.306471D-01
MO Center= -1.1D+00, -5.0D-01, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.451892 3 C s 14 7.025569 1 O s
132 -6.692265 5 C py 130 -6.633532 5 C s
101 6.417164 4 C s 43 -5.910034 2 C s
219 -5.650826 8 N py 159 -4.581963 6 C s
155 4.485288 6 C s 102 3.830727 4 C px
Vector 97 Occ=0.000000D+00 E= 3.480426D-01
MO Center= 3.1D-01, -2.5D-01, 2.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.143772 2 C s 101 -20.882287 4 C s
102 17.336112 4 C px 73 12.431480 3 C px
189 -10.890862 7 C px 72 10.779579 3 C s
131 -10.455808 5 C px 130 -9.687661 5 C s
160 9.687044 6 C px 132 -8.561297 5 C py
Vector 98 Occ=0.000000D+00 E= 3.510352D-01
MO Center= -2.6D-01, -9.1D-01, 3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 37.626648 3 C s 101 32.402751 4 C s
130 -23.825661 5 C s 43 -20.985628 2 C s
132 -16.816041 5 C py 159 -15.964324 6 C s
45 -14.378704 2 C py 188 -11.328051 7 C s
103 -9.055739 4 C py 102 7.108876 4 C px
Vector 99 Occ=0.000000D+00 E= 3.554348D-01
MO Center= -3.8D-01, -4.7D-01, 2.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 40.808297 3 C s 130 -27.743821 5 C s
132 -22.235363 5 C py 101 18.291816 4 C s
102 17.213631 4 C px 159 -14.880553 6 C s
189 13.214388 7 C px 160 -11.514791 6 C px
188 -9.242979 7 C s 44 -8.726427 2 C px
Vector 100 Occ=0.000000D+00 E= 3.637869D-01
MO Center= 1.4D+00, -8.0D-01, -3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.129775 2 C s 101 -17.128056 4 C s
73 10.290242 3 C px 102 8.790435 4 C px
45 8.341552 2 C py 217 -7.906052 8 N s
218 -6.317285 8 N px 74 5.370527 3 C py
306 -5.148447 11 O py 126 -4.619904 5 C s
Vector 101 Occ=0.000000D+00 E= 3.861226D-01
MO Center= 5.4D-01, 3.3D-01, 9.1D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.359639 3 C s 43 24.627378 2 C s
130 -23.646401 5 C s 102 21.218986 4 C px
73 20.604634 3 C px 101 -19.361161 4 C s
132 -13.318036 5 C py 103 -11.247905 4 C py
217 -9.588986 8 N s 304 9.538816 11 O s
Vector 102 Occ=0.000000D+00 E= 3.875092D-01
MO Center= -4.9D-01, -4.2D-01, 3.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.120739 3 C s 217 24.202947 8 N s
130 -18.461728 5 C s 160 -16.632330 6 C px
44 -14.975517 2 C px 189 13.576445 7 C px
73 13.210275 3 C px 161 13.024394 6 C py
132 -12.870325 5 C py 246 -11.645990 9 O s
Vector 103 Occ=0.000000D+00 E= 4.102783D-01
MO Center= -2.0D-01, 1.2D+00, 1.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.662656 3 C s 101 18.219020 4 C s
217 15.580827 8 N s 43 -13.042214 2 C s
130 -11.362463 5 C s 132 -10.434018 5 C py
159 -8.081136 6 C s 275 -8.046187 10 O s
45 -7.755553 2 C py 188 -6.779801 7 C s
Vector 104 Occ=0.000000D+00 E= 4.300089D-01
MO Center= 1.5D-02, 4.0D-01, -2.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 27.852899 8 N s 161 12.466172 6 C py
160 -10.693477 6 C px 246 -10.697411 9 O s
130 -7.990880 5 C s 159 -7.909777 6 C s
72 7.764508 3 C s 184 -7.242774 7 C s
275 -6.831468 10 O s 132 -6.714591 5 C py
Vector 105 Occ=0.000000D+00 E= 4.333401D-01
MO Center= -8.9D-01, 9.2D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.269240 3 C s 101 8.583537 4 C s
43 -8.292218 2 C s 44 7.773499 2 C px
45 -7.640096 2 C py 73 -7.252620 3 C px
68 -6.996032 3 C s 130 -6.826474 5 C s
103 -6.696654 4 C py 14 6.150493 1 O s
Vector 106 Occ=0.000000D+00 E= 4.394379D-01
MO Center= -3.4D-01, 1.0D+00, 1.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.191135 8 N s 246 -6.818471 9 O s
160 -6.547927 6 C px 161 5.923143 6 C py
218 4.892873 8 N px 190 -4.836738 7 C py
101 4.617278 4 C s 44 -3.963525 2 C px
189 3.810276 7 C px 162 3.507825 6 C pz
Vector 107 Occ=0.000000D+00 E= 4.460756D-01
MO Center= -3.7D-01, 8.6D-01, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 8.421344 11 O s 101 7.923523 4 C s
184 7.625978 7 C s 246 7.530893 9 O s
74 -7.053628 3 C py 97 -6.716647 4 C s
72 6.226616 3 C s 130 -6.160458 5 C s
43 -6.084714 2 C s 188 -6.033862 7 C s
Vector 108 Occ=0.000000D+00 E= 4.655732D-01
MO Center= 4.5D-01, 4.5D-01, -7.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.879202 4 C s 43 -14.205042 2 C s
72 13.170763 3 C s 217 8.224057 8 N s
45 -8.109622 2 C py 132 -7.878550 5 C py
130 -6.786699 5 C s 73 -5.977492 3 C px
159 -5.979676 6 C s 161 4.814379 6 C py
Vector 109 Occ=0.000000D+00 E= 4.690250D-01
MO Center= -1.9D-01, 2.0D-01, 1.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 13.916317 10 O s 246 -12.117864 9 O s
72 -11.934884 3 C s 218 8.218542 8 N px
132 7.384525 5 C py 220 -6.580451 8 N pz
130 5.848281 5 C s 219 5.142844 8 N py
102 -4.801352 4 C px 217 -4.312219 8 N s
Vector 110 Occ=0.000000D+00 E= 4.709389D-01
MO Center= 3.6D-01, -3.6D-01, 5.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 19.153427 9 O s 275 -17.662511 10 O s
218 -13.830798 8 N px 220 10.087731 8 N pz
72 7.062416 3 C s 219 -6.413985 8 N py
162 -5.775815 6 C pz 189 -5.710548 7 C px
132 -4.891150 5 C py 160 4.088302 6 C px
Vector 111 Occ=0.000000D+00 E= 4.881155D-01
MO Center= -1.2D+00, 8.2D-01, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.536809 3 C s 130 -23.356875 5 C s
102 17.566353 4 C px 132 -17.103315 5 C py
73 11.144089 3 C px 159 -11.140005 6 C s
44 -7.005418 2 C px 188 -6.840354 7 C s
101 6.778073 4 C s 14 -6.724844 1 O s
Vector 112 Occ=0.000000D+00 E= 4.974506D-01
MO Center= -3.5D-01, 2.7D-01, -1.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.727640 3 C s 101 13.170354 4 C s
130 -9.888014 5 C s 43 -9.139003 2 C s
132 -8.637492 5 C py 155 -8.138915 6 C s
159 -6.586654 6 C s 188 -5.432464 7 C s
45 -5.207810 2 C py 189 4.776278 7 C px
Vector 113 Occ=0.000000D+00 E= 5.044372D-01
MO Center= -1.7D-01, 9.5D-01, 1.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.640507 3 C s 101 10.730766 4 C s
217 9.579805 8 N s 130 -8.913648 5 C s
132 -8.803433 5 C py 43 -8.204119 2 C s
159 -7.401785 6 C s 155 -7.349186 6 C s
161 5.992195 6 C py 188 -5.791201 7 C s
Vector 114 Occ=0.000000D+00 E= 5.119893D-01
MO Center= -2.7D-01, 8.8D-01, 1.5D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.887574 2 C s 101 -10.888929 4 C s
102 7.423314 4 C px 73 6.946134 3 C px
72 6.890583 3 C s 39 6.460401 2 C s
126 -5.966469 5 C s 74 5.591815 3 C py
130 -5.296604 5 C s 45 5.046258 2 C py
Vector 115 Occ=0.000000D+00 E= 5.172039D-01
MO Center= 6.3D-01, 9.8D-01, 3.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -29.763335 4 C s 43 29.553562 2 C s
73 16.007934 3 C px 102 13.578374 4 C px
45 12.637087 2 C py 74 11.324034 3 C py
126 -7.960070 5 C s 39 6.581839 2 C s
155 6.602149 6 C s 103 -6.259795 4 C py
Vector 116 Occ=0.000000D+00 E= 5.241782D-01
MO Center= -1.5D+00, 6.9D-01, 1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.425501 3 C s 130 -25.818507 5 C s
102 20.996773 4 C px 132 -17.204165 5 C py
73 16.475539 3 C px 43 14.471538 2 C s
159 -11.231664 6 C s 103 -9.220288 4 C py
101 -8.788453 4 C s 126 -7.278670 5 C s
Vector 117 Occ=0.000000D+00 E= 5.406313D-01
MO Center= -5.3D-01, 6.9D-01, 8.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.237866 3 C s 130 -24.223088 5 C s
102 16.907455 4 C px 73 15.170224 3 C px
132 -14.820388 5 C py 159 -11.709432 6 C s
43 11.311993 2 C s 103 -8.487934 4 C py
126 8.472976 5 C s 68 -7.181641 3 C s
Vector 118 Occ=0.000000D+00 E= 5.472902D-01
MO Center= -8.0D-01, 1.0D+00, 1.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 10.509164 4 C px 43 7.881916 2 C s
72 7.577721 3 C s 132 -7.306480 5 C py
130 -6.018603 5 C s 161 5.959230 6 C py
39 -5.699577 2 C s 101 -5.265179 4 C s
73 4.251255 3 C px 343 -4.142159 14 H s
Vector 119 Occ=0.000000D+00 E= 5.535727D-01
MO Center= -9.5D-02, 1.1D+00, -2.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 12.872006 4 C px 43 10.853513 2 C s
72 8.426992 3 C s 132 -8.108571 5 C py
101 -7.903938 4 C s 217 7.616056 8 N s
130 -7.056078 5 C s 161 6.568852 6 C py
39 -5.679841 2 C s 73 5.561860 3 C px
Vector 120 Occ=0.000000D+00 E= 5.673427D-01
MO Center= -3.8D-01, 1.2D+00, 2.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.906196 8 N s 155 -4.439296 6 C s
101 -4.400849 4 C s 43 3.977493 2 C s
161 3.806412 6 C py 97 3.711564 4 C s
246 -3.288319 9 O s 45 2.877549 2 C py
103 2.784480 4 C py 104 -2.366159 4 C pz
Vector 121 Occ=0.000000D+00 E= 5.796029D-01
MO Center= -3.1D-01, 4.5D-01, 1.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.035966 8 N s 68 7.204665 3 C s
39 -6.220814 2 C s 246 -5.455617 9 O s
161 4.933749 6 C py 74 3.362291 3 C py
101 -2.905713 4 C s 160 -2.699967 6 C px
185 -2.278635 7 C px 332 -2.101283 13 H s
Vector 122 Occ=0.000000D+00 E= 5.908812D-01
MO Center= -1.5D-01, 1.5D+00, 9.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.808860 4 C s 74 -10.883143 3 C py
43 -9.427441 2 C s 68 -9.115968 3 C s
103 8.958638 4 C py 132 -7.973266 5 C py
97 7.504037 4 C s 126 -6.087479 5 C s
342 -5.778588 14 H s 39 5.190672 2 C s
Vector 123 Occ=0.000000D+00 E= 5.938117D-01
MO Center= -4.6D-01, 7.8D-01, -6.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -16.756682 4 C s 43 16.311078 2 C s
73 13.296917 3 C px 45 9.003899 2 C py
190 -7.165614 7 C py 184 6.553450 7 C s
102 5.790902 4 C px 68 -5.121725 3 C s
130 -4.751460 5 C s 352 -4.641415 15 H s
Vector 124 Occ=0.000000D+00 E= 6.066068D-01
MO Center= -6.0D-01, 8.8D-01, 2.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -22.122245 4 C s 43 21.550785 2 C s
73 13.071382 3 C px 45 12.343815 2 C py
97 11.015540 4 C s 102 8.649451 4 C px
184 8.575025 7 C s 189 -7.433701 7 C px
68 -6.530706 3 C s 190 -5.267138 7 C py
Vector 125 Occ=0.000000D+00 E= 6.173214D-01
MO Center= -5.5D-01, 1.3D+00, 4.1D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.411167 3 C s 102 15.818015 4 C px
43 14.769270 2 C s 130 -13.368039 5 C s
97 13.083301 4 C s 101 -11.604523 4 C s
74 9.681679 3 C py 132 -8.589588 5 C py
73 7.550841 3 C px 190 5.727668 7 C py
Vector 126 Occ=0.000000D+00 E= 6.244884D-01
MO Center= -4.7D-01, 8.8D-01, 8.2D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.842132 2 C s 126 9.739982 5 C s
217 7.752122 8 N s 155 -6.717476 6 C s
43 5.259320 2 C s 101 -5.178764 4 C s
246 -5.186971 9 O s 68 -4.085158 3 C s
304 -4.003525 11 O s 14 -3.056768 1 O s
Vector 127 Occ=0.000000D+00 E= 6.265957D-01
MO Center= -5.1D-01, 9.1D-01, -1.1D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.053828 5 C s 39 11.745275 2 C s
68 -8.233004 3 C s 72 8.086329 3 C s
155 -8.048636 6 C s 217 7.474140 8 N s
43 6.772440 2 C s 102 5.537013 4 C px
101 -5.493843 4 C s 130 -5.370529 5 C s
Vector 128 Occ=0.000000D+00 E= 6.440258D-01
MO Center= -2.6D-01, 6.5D-01, 7.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.219139 2 C s 101 -8.898887 4 C s
45 8.036190 2 C py 39 7.965004 2 C s
103 7.647662 4 C py 102 6.612638 4 C px
190 -6.493533 7 C py 161 6.217263 6 C py
68 5.774335 3 C s 131 -5.772277 5 C px
Vector 129 Occ=0.000000D+00 E= 6.457784D-01
MO Center= -8.1D-01, 2.6D-01, -7.5D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.984035 6 C s 184 5.120372 7 C s
217 -4.256155 8 N s 213 -3.565755 8 N s
97 -3.547652 4 C s 185 -3.404709 7 C px
68 -3.288060 3 C s 128 3.221497 5 C py
41 3.063368 2 C py 39 -2.814219 2 C s
Vector 130 Occ=0.000000D+00 E= 6.690294D-01
MO Center= -5.4D-01, 1.3D-01, 1.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.376514 6 C s 217 -7.966697 8 N s
72 -7.504775 3 C s 39 -6.241317 2 C s
130 5.201270 5 C s 132 4.946581 5 C py
102 -4.710266 4 C px 161 -4.191339 6 C py
275 4.150245 10 O s 185 -3.555049 7 C px
Vector 131 Occ=0.000000D+00 E= 6.866181D-01
MO Center= 1.3D+00, 2.1D-01, -8.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.499949 8 N s 217 -5.023178 8 N s
101 4.052575 4 C s 126 3.880823 5 C s
97 -3.683623 4 C s 161 -3.544742 6 C py
184 -2.849515 7 C s 43 -2.470112 2 C s
209 -1.794634 8 N s 45 -1.754332 2 C py
Vector 132 Occ=0.000000D+00 E= 6.897329D-01
MO Center= 1.6D-01, 6.6D-01, 4.0D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.739308 5 C s 43 -12.296819 2 C s
97 -12.058608 4 C s 72 -11.793073 3 C s
68 11.579845 3 C s 101 10.509714 4 C s
102 -8.339293 4 C px 130 8.293340 5 C s
73 -7.903805 3 C px 39 -7.406035 2 C s
Vector 133 Occ=0.000000D+00 E= 7.073195D-01
MO Center= -3.1D-01, 5.1D-01, 2.8D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.409698 7 C s 155 -10.478574 6 C s
39 -10.178023 2 C s 72 8.527458 3 C s
130 -7.401701 5 C s 101 6.585810 4 C s
132 -5.003760 5 C py 43 -4.911980 2 C s
217 4.842067 8 N s 97 -4.568776 4 C s
Vector 134 Occ=0.000000D+00 E= 7.155743D-01
MO Center= -2.6D-01, -5.2D-01, -1.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.461771 6 C s 184 -9.011103 7 C s
213 8.027264 8 N s 39 7.528508 2 C s
101 6.911325 4 C s 217 -5.005653 8 N s
43 -4.604608 2 C s 73 -3.815223 3 C px
185 -3.457716 7 C px 68 -3.304851 3 C s
Vector 135 Occ=0.000000D+00 E= 7.329855D-01
MO Center= -5.7D-01, 5.8D-01, 1.2D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.178121 4 C s 43 -2.467353 2 C s
73 -1.605229 3 C px 45 -1.419088 2 C py
39 1.364127 2 C s 187 1.362107 7 C pz
275 -1.324850 10 O s 158 -1.247031 6 C pz
246 1.198541 9 O s 220 1.124747 8 N pz
Vector 136 Occ=0.000000D+00 E= 7.443984D-01
MO Center= -1.1D+00, 8.7D-01, 3.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.632260 4 C s 184 -7.030373 7 C s
43 -6.532469 2 C s 155 5.715722 6 C s
39 5.168636 2 C s 73 -3.449446 3 C px
45 -3.424438 2 C py 185 -2.866050 7 C px
74 -2.792239 3 C py 102 -2.612990 4 C px
Vector 137 Occ=0.000000D+00 E= 7.626074D-01
MO Center= -1.3D-01, 1.7D-01, 5.4D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.597436 7 C s 39 7.086776 2 C s
213 -5.396611 8 N s 155 5.020476 6 C s
101 4.511058 4 C s 43 -4.107183 2 C s
156 -3.763407 6 C px 128 -3.125196 5 C py
74 -3.082010 3 C py 14 -2.907851 1 O s
Vector 138 Occ=0.000000D+00 E= 7.769803D-01
MO Center= -6.6D-01, 1.3D+00, 1.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.224389 2 C py 128 -8.693016 5 C py
69 8.149037 3 C px 184 7.480256 7 C s
98 6.727832 4 C px 68 -6.367751 3 C s
185 -6.206108 7 C px 70 6.058805 3 C py
99 -5.873304 4 C py 101 5.502641 4 C s
Vector 139 Occ=0.000000D+00 E= 7.898060D-01
MO Center= 5.5D-02, 6.4D-01, -3.6D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.127772 7 C s 72 -7.690275 3 C s
41 7.153031 2 C py 132 5.408185 5 C py
155 -5.381535 6 C s 157 -5.122953 6 C py
102 -5.057213 4 C px 130 4.868261 5 C s
126 4.223004 5 C s 69 4.095390 3 C px
Vector 140 Occ=0.000000D+00 E= 8.028326D-01
MO Center= 2.9D-01, 3.7D-01, 2.5D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.085776 3 C s 130 -10.016666 5 C s
102 7.234793 4 C px 132 -7.038288 5 C py
68 -6.962173 3 C s 155 5.532570 6 C s
101 5.323858 4 C s 159 -5.166401 6 C s
103 -4.256171 4 C py 14 4.156490 1 O s
Vector 141 Occ=0.000000D+00 E= 8.122580D-01
MO Center= 6.9D-02, -6.8D-01, -1.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.881352 8 N s 72 6.401754 3 C s
126 5.466178 5 C s 155 5.082262 6 C s
41 4.579239 2 C py 102 4.386325 4 C px
130 -4.248752 5 C s 184 4.259994 7 C s
68 -4.181993 3 C s 132 -3.953542 5 C py
Vector 142 Occ=0.000000D+00 E= 8.264138D-01
MO Center= 1.7D-01, -2.0D-01, 4.8D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.061545 5 C s 157 -6.999579 6 C py
213 -6.450476 8 N s 217 5.831265 8 N s
102 -5.659422 4 C px 72 -5.590466 3 C s
41 5.199672 2 C py 132 5.216174 5 C py
39 -4.833565 2 C s 189 4.470452 7 C px
Vector 143 Occ=0.000000D+00 E= 8.545785D-01
MO Center= 1.8D-01, 1.6D-01, -1.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.665371 7 C s 156 11.339822 6 C px
128 9.013456 5 C py 97 -8.122585 4 C s
213 -7.091793 8 N s 185 5.829460 7 C px
72 -5.155494 3 C s 40 -4.962686 2 C px
98 -4.328415 4 C px 101 -4.311014 4 C s
Vector 144 Occ=0.000000D+00 E= 8.686183D-01
MO Center= 2.0D-01, 1.8D-01, -4.3D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.680584 3 C s 130 -11.274075 5 C s
132 -9.186890 5 C py 101 7.668696 4 C s
159 -6.607531 6 C s 102 6.012404 4 C px
156 -5.417683 6 C px 217 5.333009 8 N s
126 4.949784 5 C s 157 -4.831340 6 C py
Vector 145 Occ=0.000000D+00 E= 8.764908D-01
MO Center= -3.8D-01, -2.7D-01, 7.0D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 6.509186 7 C px 73 6.341199 3 C px
217 -6.207612 8 N s 72 6.137057 3 C s
275 5.911721 10 O s 130 -5.754581 5 C s
43 5.265238 2 C s 44 -5.146028 2 C px
184 5.002860 7 C s 160 -4.916434 6 C px
Vector 146 Occ=0.000000D+00 E= 9.038109D-01
MO Center= -1.0D-01, 3.0D-01, 1.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -8.194725 7 C s 97 7.732599 4 C s
156 -7.660183 6 C px 304 -7.325564 11 O s
72 -7.028975 3 C s 130 6.950910 5 C s
127 6.249027 5 C px 102 -6.113846 4 C px
128 -5.887647 5 C py 43 -5.720942 2 C s
Vector 147 Occ=0.000000D+00 E= 9.129263D-01
MO Center= -2.1D-01, 5.7D-01, 3.6D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.073971 4 C s 72 14.048452 3 C s
43 -11.895972 2 C s 130 -9.661185 5 C s
40 8.090148 2 C px 14 7.535027 1 O s
159 -7.187489 6 C s 45 -7.089019 2 C py
132 -6.827220 5 C py 188 -5.802340 7 C s
Vector 148 Occ=0.000000D+00 E= 9.329043D-01
MO Center= 1.2D-01, 1.2D-01, 1.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.621335 3 C s 155 -8.045171 6 C s
130 -7.163113 5 C s 132 -6.272179 5 C py
102 5.678790 4 C px 128 -5.080686 5 C py
304 4.379240 11 O s 68 -4.013903 3 C s
184 3.952172 7 C s 97 3.712948 4 C s
Vector 149 Occ=0.000000D+00 E= 9.407908D-01
MO Center= -7.9D-01, 7.8D-01, 9.7D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.861204 2 C s 101 -9.704578 4 C s
45 5.719312 2 C py 73 5.607785 3 C px
213 4.978142 8 N s 184 4.473784 7 C s
14 -4.355946 1 O s 40 -3.742958 2 C px
102 3.391440 4 C px 157 2.962327 6 C py
Vector 150 Occ=0.000000D+00 E= 9.691817D-01
MO Center= -1.4D-01, 6.1D-01, 1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 6.177411 6 C py 213 5.979660 8 N s
101 -5.626654 4 C s 43 5.223197 2 C s
68 4.759505 3 C s 304 -3.560075 11 O s
72 -3.275421 3 C s 70 -3.136865 3 C py
45 3.114562 2 C py 97 -3.112938 4 C s
Vector 151 Occ=0.000000D+00 E= 9.961259D-01
MO Center= -1.5D-01, 2.3D-02, -2.9D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.767687 3 C s 130 -6.950828 5 C s
101 6.097029 4 C s 97 -5.350266 4 C s
126 5.180335 5 C s 132 -4.902615 5 C py
157 -4.833219 6 C py 68 4.433966 3 C s
43 -3.897034 2 C s 159 -3.533662 6 C s
Vector 152 Occ=0.000000D+00 E= 1.018501D+00
MO Center= 7.8D-01, 3.6D-01, -2.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.943145 6 C s 101 6.169796 4 C s
304 -5.997081 11 O s 157 5.755533 6 C py
128 5.347209 5 C py 131 5.373750 5 C px
43 -4.714047 2 C s 126 -4.394475 5 C s
39 3.821804 2 C s 127 3.249043 5 C px
Vector 153 Occ=0.000000D+00 E= 1.022248D+00
MO Center= -2.9D-01, -6.2D-02, 7.5D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.989124 2 C s 72 -8.805450 3 C s
97 8.696311 4 C s 68 -8.591656 3 C s
155 6.814998 6 C s 130 6.299884 5 C s
132 5.662796 5 C py 101 -5.488633 4 C s
70 4.967574 3 C py 99 -3.895519 4 C py
Vector 154 Occ=0.000000D+00 E= 1.023807D+00
MO Center= -8.5D-01, -4.3D-02, 1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.029018 3 C s 130 -9.517874 5 C s
155 -8.977652 6 C s 97 -8.365042 4 C s
68 7.989204 3 C s 126 7.403127 5 C s
102 6.322748 4 C px 132 -6.017638 5 C py
304 5.757073 11 O s 14 -5.528837 1 O s
Vector 155 Occ=0.000000D+00 E= 1.026107D+00
MO Center= -2.8D-01, -4.3D-01, -7.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.460973 3 C s 97 -10.091223 4 C s
68 8.163239 3 C s 130 -7.972770 5 C s
132 -6.081408 5 C py 101 5.049612 4 C s
128 5.056172 5 C py 102 4.565158 4 C px
213 4.530435 8 N s 275 -4.505572 10 O s
Vector 156 Occ=0.000000D+00 E= 1.041692D+00
MO Center= 1.9D-01, -3.9D-02, -1.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.185906 3 C s 101 14.879529 4 C s
130 -12.347034 5 C s 126 12.231595 5 C s
184 -10.442506 7 C s 132 -9.560750 5 C py
43 -9.245474 2 C s 159 -8.514905 6 C s
45 -7.387127 2 C py 155 -7.177230 6 C s
Vector 157 Occ=0.000000D+00 E= 1.048246D+00
MO Center= 2.4D-01, -1.1D-01, -1.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 23.069289 5 C s 97 -21.781213 4 C s
68 21.313377 3 C s 39 -16.453567 2 C s
155 -14.828673 6 C s 184 11.531393 7 C s
99 8.575460 4 C py 127 -8.541667 5 C px
72 -7.948325 3 C s 70 -7.765043 3 C py
Vector 158 Occ=0.000000D+00 E= 1.051301D+00
MO Center= 1.4D-01, 6.8D-02, 2.3D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -9.621710 3 C s 39 9.232103 2 C s
130 6.856480 5 C s 184 -6.628403 7 C s
97 6.272918 4 C s 132 5.890728 5 C py
155 5.321833 6 C s 102 -5.096995 4 C px
213 -4.701611 8 N s 68 -4.172414 3 C s
Vector 159 Occ=0.000000D+00 E= 1.055950D+00
MO Center= 9.9D-01, -6.7D-01, -3.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.665806 3 C s 155 13.275755 6 C s
39 12.494170 2 C s 68 -11.385522 3 C s
184 -9.687213 7 C s 130 -9.467911 5 C s
126 -8.664298 5 C s 97 7.546522 4 C s
132 -7.277335 5 C py 159 -7.252963 6 C s
Vector 160 Occ=0.000000D+00 E= 1.068228D+00
MO Center= -1.3D+00, 7.4D-02, 3.5D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.519304 6 C s 72 5.956333 3 C s
126 -5.369697 5 C s 130 -3.718579 5 C s
132 -3.625462 5 C py 156 2.973441 6 C px
128 2.792724 5 C py 157 2.733349 6 C py
101 2.445416 4 C s 159 -2.334995 6 C s
Vector 161 Occ=0.000000D+00 E= 1.072243D+00
MO Center= -2.5D-01, 1.2D-01, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.144418 2 C s 126 -15.084458 5 C s
97 14.310612 4 C s 184 -12.775664 7 C s
68 -12.292870 3 C s 155 7.509266 6 C s
186 -6.283942 7 C py 99 -6.006411 4 C py
101 5.242631 4 C s 157 4.808933 6 C py
Vector 162 Occ=0.000000D+00 E= 1.081022D+00
MO Center= 8.4D-02, -3.6D-01, 1.2D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -17.845158 6 C s 126 17.235441 5 C s
184 13.349402 7 C s 39 -9.144098 2 C s
157 -8.991039 6 C py 68 7.775878 3 C s
186 5.794994 7 C py 72 5.152827 3 C s
128 -4.622647 5 C py 127 -4.256693 5 C px
Vector 163 Occ=0.000000D+00 E= 1.092421D+00
MO Center= -4.9D-01, 5.2D-02, -6.0D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.798250 2 C s 72 -8.315584 3 C s
97 8.348464 4 C s 126 -8.325900 5 C s
101 -6.233789 4 C s 275 -5.891709 10 O s
130 5.829963 5 C s 157 5.168455 6 C py
214 -4.615710 8 N px 186 -4.364373 7 C py
Vector 164 Occ=0.000000D+00 E= 1.095926D+00
MO Center= 6.7D-01, -4.7D-01, 3.3D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.231762 3 C s 275 -8.646298 10 O s
132 -5.750463 5 C py 130 -5.706326 5 C s
217 5.511331 8 N s 39 -5.112683 2 C s
159 -3.918108 6 C s 101 3.879850 4 C s
219 -3.621710 8 N py 246 3.463091 9 O s
Vector 165 Occ=0.000000D+00 E= 1.108873D+00
MO Center= -3.9D-01, 3.0D-01, 2.5D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 18.577463 7 C s 72 10.942898 3 C s
126 10.665220 5 C s 217 -9.606727 8 N s
155 -9.389249 6 C s 39 -9.031302 2 C s
186 8.826665 7 C py 157 -8.655205 6 C py
97 -8.343921 4 C s 101 8.149845 4 C s
Vector 166 Occ=0.000000D+00 E= 1.116274D+00
MO Center= -5.2D-02, 4.6D-01, 4.9D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.266588 5 C s 101 -9.103591 4 C s
43 8.718718 2 C s 73 5.148970 3 C px
39 -4.693127 2 C s 45 4.444683 2 C py
68 3.803101 3 C s 156 -3.671270 6 C px
157 -3.689540 6 C py 128 -3.644216 5 C py
Vector 167 Occ=0.000000D+00 E= 1.127576D+00
MO Center= -8.4D-02, -6.1D-02, -6.7D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 21.755711 7 C s 68 13.176538 3 C s
155 -12.986670 6 C s 39 -11.524874 2 C s
97 -8.006187 4 C s 156 7.948459 6 C px
126 6.617485 5 C s 127 -6.609976 5 C px
186 6.539854 7 C py 217 -6.079370 8 N s
Vector 168 Occ=0.000000D+00 E= 1.132962D+00
MO Center= 2.9D-01, 5.1D-01, -1.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -13.262739 4 C s 97 -12.481502 4 C s
43 12.309323 2 C s 68 11.243420 3 C s
217 -8.281254 8 N s 73 7.105634 3 C px
45 6.067591 2 C py 99 6.005258 4 C py
128 5.403612 5 C py 156 5.281621 6 C px
Vector 169 Occ=0.000000D+00 E= 1.150491D+00
MO Center= -2.3D-01, -4.1D-02, -1.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.031699 4 C s 184 -11.601398 7 C s
155 7.993905 6 C s 101 -6.468231 4 C s
43 6.070358 2 C s 185 -5.807560 7 C px
39 -5.492853 2 C s 69 -4.663011 3 C px
68 -4.510137 3 C s 127 4.296068 5 C px
Vector 170 Occ=0.000000D+00 E= 1.155747D+00
MO Center= 2.1D-01, -2.4D-01, 3.0D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -12.145577 5 C s 217 -11.572544 8 N s
39 11.388872 2 C s 184 -11.422039 7 C s
72 -9.996084 3 C s 246 9.509607 9 O s
97 9.369018 4 C s 155 9.380866 6 C s
130 7.943907 5 C s 40 6.925270 2 C px
Vector 171 Occ=0.000000D+00 E= 1.164006D+00
MO Center= -5.4D-01, 2.2D-01, 2.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.973413 3 C s 184 12.940525 7 C s
97 -11.087410 4 C s 155 -8.164595 6 C s
40 -7.133636 2 C px 101 7.059258 4 C s
43 -5.557102 2 C s 70 -5.540634 3 C py
156 4.712862 6 C px 186 4.545645 7 C py
Vector 172 Occ=0.000000D+00 E= 1.181588D+00
MO Center= -6.7D-01, 5.5D-01, 4.6D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 11.259224 2 C px 68 -9.848696 3 C s
10 9.032878 1 O s 126 -8.248071 5 C s
72 -8.041537 3 C s 97 7.736193 4 C s
101 -7.482412 4 C s 70 6.591485 3 C py
184 -5.371201 7 C s 39 5.300499 2 C s
Vector 173 Occ=0.000000D+00 E= 1.190170D+00
MO Center= -1.8D-01, 1.3D+00, -1.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 19.860813 3 C s 155 -12.747470 6 C s
97 -10.193612 4 C s 184 8.736470 7 C s
39 -7.005052 2 C s 98 6.859577 4 C px
157 -5.974725 6 C py 127 -5.142670 5 C px
69 5.031946 3 C px 70 -4.932433 3 C py
Vector 174 Occ=0.000000D+00 E= 1.208315D+00
MO Center= 3.7D-01, -3.8D-01, -1.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.720209 10 O s 217 -8.652020 8 N s
126 -7.667476 5 C s 97 7.385174 4 C s
39 7.303745 2 C s 68 -6.630726 3 C s
155 5.458044 6 C s 127 4.873311 5 C px
219 4.847411 8 N py 99 -4.514081 4 C py
Vector 175 Occ=0.000000D+00 E= 1.210481D+00
MO Center= -3.1D-01, -2.3D-01, 5.8D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.014784 5 C s 275 11.014576 10 O s
72 -10.445301 3 C s 68 7.443400 3 C s
130 6.735994 5 C s 246 -6.670643 9 O s
132 6.228482 5 C py 156 -6.045083 6 C px
217 -5.906395 8 N s 127 -5.715176 5 C px
Vector 176 Occ=0.000000D+00 E= 1.223185D+00
MO Center= 6.0D-01, 9.9D-02, -9.1D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.787342 2 C s 217 -9.797502 8 N s
101 7.864674 4 C s 43 -6.213430 2 C s
184 -5.828969 7 C s 213 5.485943 8 N s
271 -4.611250 10 O s 242 -4.484834 9 O s
275 4.454295 10 O s 73 -4.298948 3 C px
Vector 177 Occ=0.000000D+00 E= 1.235517D+00
MO Center= 3.0D-01, -3.1D-01, -1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -16.194705 8 N s 246 15.777824 9 O s
126 15.210121 5 C s 39 -13.670832 2 C s
184 12.043146 7 C s 155 -8.385057 6 C s
218 -8.159091 8 N px 161 -7.258875 6 C py
40 -7.184913 2 C px 160 6.960297 6 C px
Vector 178 Occ=0.000000D+00 E= 1.237673D+00
MO Center= 2.5D-01, -5.3D-01, -5.3D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.607563 7 C s 39 -8.360371 2 C s
155 -7.091333 6 C s 40 -6.900826 2 C px
68 6.355497 3 C s 43 -5.971060 2 C s
10 -5.553349 1 O s 246 -5.249585 9 O s
102 -5.002956 4 C px 218 4.737665 8 N px
Vector 179 Occ=0.000000D+00 E= 1.264328D+00
MO Center= 4.3D-01, -6.0D-01, -1.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -11.681299 10 O s 72 11.070834 3 C s
126 8.679828 5 C s 246 8.417933 9 O s
39 -8.207607 2 C s 271 7.994732 10 O s
132 -7.911045 5 C py 242 -7.793642 9 O s
184 -7.036657 7 C s 130 -6.506828 5 C s
Vector 180 Occ=0.000000D+00 E= 1.271038D+00
MO Center= -1.6D-01, 6.9D-01, 6.0D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.517976 3 C s 155 -15.292779 6 C s
43 -13.683240 2 C s 101 12.960055 4 C s
98 12.621610 4 C px 69 10.795558 3 C px
97 -9.695769 4 C s 128 -9.288676 5 C py
73 -8.825517 3 C px 72 -7.601785 3 C s
Vector 181 Occ=0.000000D+00 E= 1.276495D+00
MO Center= 4.2D-01, -2.4D-01, 3.7D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 23.769582 2 C s 68 -19.709149 3 C s
97 18.846174 4 C s 184 -16.364358 7 C s
127 13.751447 5 C px 155 13.520965 6 C s
126 -11.508143 5 C s 157 9.428378 6 C py
186 -9.409569 7 C py 40 9.057112 2 C px
Vector 182 Occ=0.000000D+00 E= 1.288892D+00
MO Center= -2.2D-01, 1.8D-02, 2.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.464263 4 C s 69 -7.514872 3 C px
155 -6.662562 6 C s 217 6.688199 8 N s
41 -5.686684 2 C py 43 5.099598 2 C s
101 -5.026738 4 C s 72 4.877042 3 C s
102 4.897371 4 C px 213 -4.782056 8 N s
Vector 183 Occ=0.000000D+00 E= 1.299815D+00
MO Center= -7.3D-01, 2.9D-01, 7.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 13.756985 6 C s 184 10.232504 7 C s
72 -9.641567 3 C s 217 -9.203093 8 N s
68 -8.389927 3 C s 41 8.125162 2 C py
39 -6.459047 2 C s 130 6.336122 5 C s
126 -6.238300 5 C s 97 5.617989 4 C s
Vector 184 Occ=0.000000D+00 E= 1.318908D+00
MO Center= -5.1D-01, 3.1D-01, 8.3D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.238406 3 C s 39 -12.590225 2 C s
97 -12.381170 4 C s 126 9.722104 5 C s
70 -5.128612 3 C py 99 5.147152 4 C py
40 -4.986620 2 C px 127 -4.895161 5 C px
10 -4.402828 1 O s 155 4.368646 6 C s
Vector 185 Occ=0.000000D+00 E= 1.330354D+00
MO Center= -5.7D-02, 4.0D-01, 6.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.836967 6 C s 184 -12.552025 7 C s
97 -11.639885 4 C s 68 10.842474 3 C s
156 -6.221269 6 C px 126 4.893279 5 C s
217 -4.879800 8 N s 185 -4.778274 7 C px
98 4.190427 4 C px 151 -3.800932 6 C s
Vector 186 Occ=0.000000D+00 E= 1.347357D+00
MO Center= -5.3D-01, 8.4D-01, 7.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.875296 6 C s 184 -8.322557 7 C s
39 6.219247 2 C s 126 -6.248005 5 C s
186 -4.930495 7 C py 40 4.379618 2 C px
10 3.938072 1 O s 157 3.724493 6 C py
68 -3.418747 3 C s 72 -3.299021 3 C s
Vector 187 Occ=0.000000D+00 E= 1.354246D+00
MO Center= 1.7D-01, 1.2D+00, 6.1D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 21.542096 7 C s 155 -14.264360 6 C s
97 -9.669268 4 C s 127 -9.554835 5 C px
156 8.499447 6 C px 39 -8.041077 2 C s
157 -7.436081 6 C py 300 6.384901 11 O s
40 -6.206619 2 C px 213 -6.235484 8 N s
Vector 188 Occ=0.000000D+00 E= 1.368869D+00
MO Center= -4.1D-01, 1.4D+00, 7.0D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.186376 5 C s 68 -9.901112 3 C s
155 -8.277551 6 C s 98 -6.736260 4 C px
69 -6.413957 3 C px 41 -5.665754 2 C py
99 5.038735 4 C py 74 -4.659504 3 C py
128 4.200847 5 C py 70 -3.515726 3 C py
Vector 189 Occ=0.000000D+00 E= 1.380212D+00
MO Center= -1.0D+00, 9.2D-01, 1.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 13.982726 6 C px 128 12.445648 5 C py
185 9.485809 7 C px 39 -9.118597 2 C s
184 8.354764 7 C s 126 -6.876496 5 C s
98 -6.468508 4 C px 41 -6.370233 2 C py
70 -6.053560 3 C py 157 5.796736 6 C py
Vector 190 Occ=0.000000D+00 E= 1.400104D+00
MO Center= -1.3D-01, 4.1D-01, 3.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 23.617687 5 C s 39 14.058615 2 C s
97 -12.364722 4 C s 155 -11.083273 6 C s
127 -9.203311 5 C px 101 7.605911 4 C s
184 -6.691886 7 C s 300 6.682492 11 O s
72 5.932995 3 C s 99 5.668869 4 C py
Vector 191 Occ=0.000000D+00 E= 1.403929D+00
MO Center= 3.7D-01, 6.6D-01, -1.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.530518 4 C s 126 -10.035039 5 C s
127 9.826082 5 C px 155 8.990914 6 C s
72 -7.946618 3 C s 300 -7.624183 11 O s
157 5.998185 6 C py 130 5.918712 5 C s
304 -4.357533 11 O s 69 -4.330925 3 C px
Vector 192 Occ=0.000000D+00 E= 1.410751D+00
MO Center= -9.4D-02, 6.2D-01, 5.9D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -10.735743 3 C s 39 10.670081 2 C s
130 9.781206 5 C s 43 -9.314926 2 C s
102 -9.302174 4 C px 73 -7.839988 3 C px
155 7.841229 6 C s 184 -7.718066 7 C s
101 7.135506 4 C s 132 6.312499 5 C py
Vector 193 Occ=0.000000D+00 E= 1.422238D+00
MO Center= -1.2D+00, 4.5D-01, 1.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.642160 3 C s 41 -12.391214 2 C py
185 10.659352 7 C px 157 8.581601 6 C py
128 8.338998 5 C py 156 7.594834 6 C px
70 -7.125746 3 C py 97 -7.136894 4 C s
10 -6.389599 1 O s 72 6.068408 3 C s
Vector 194 Occ=0.000000D+00 E= 1.447083D+00
MO Center= -2.3D-01, 6.5D-01, 6.8D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 24.665423 2 C s 155 22.326113 6 C s
184 -22.043788 7 C s 97 20.940561 4 C s
68 -20.699877 3 C s 126 -20.102643 5 C s
72 10.917759 3 C s 43 10.124852 2 C s
102 8.559633 4 C px 186 -8.378769 7 C py
Vector 195 Occ=0.000000D+00 E= 1.460703D+00
MO Center= 1.5D-01, -3.2D-01, 2.8D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 21.229920 6 C s 39 16.485403 2 C s
184 -15.280974 7 C s 126 -12.577171 5 C s
68 -12.339501 3 C s 97 11.762873 4 C s
186 -5.890639 7 C py 40 5.774059 2 C px
127 5.525260 5 C px 98 -4.517539 4 C px
Vector 196 Occ=0.000000D+00 E= 1.467464D+00
MO Center= -2.9D-01, 4.6D-01, 6.1D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 28.931356 7 C s 155 -22.078304 6 C s
126 19.965925 5 C s 68 17.380572 3 C s
97 -17.170595 4 C s 43 15.595600 2 C s
101 -15.052797 4 C s 39 -14.679167 2 C s
156 11.762242 6 C px 102 11.653214 4 C px
Vector 197 Occ=0.000000D+00 E= 1.484998D+00
MO Center= 4.4D-01, 1.3D+00, -9.2D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 25.038197 4 C s 68 -19.082033 3 C s
39 16.655679 2 C s 126 -16.118744 5 C s
155 15.059536 6 C s 184 -14.116984 7 C s
156 -6.751208 6 C px 127 6.508284 5 C px
132 -5.207726 5 C py 185 -5.189958 7 C px
Vector 198 Occ=0.000000D+00 E= 1.515206D+00
MO Center= -1.0D-01, 4.2D-01, 4.2D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.133264 5 C s 157 -7.301203 6 C py
213 -5.315298 8 N s 73 -5.102099 3 C px
130 4.601303 5 C s 72 -4.204675 3 C s
127 -3.947680 5 C px 41 3.793820 2 C py
70 3.661973 3 C py 185 -3.279922 7 C px
Vector 199 Occ=0.000000D+00 E= 1.539661D+00
MO Center= 2.4D-01, -6.2D-01, -4.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.345504 3 C s 97 -6.267791 4 C s
43 -6.216940 2 C s 102 -5.070918 4 C px
73 -4.667795 3 C px 185 4.490738 7 C px
41 -4.457312 2 C py 132 3.975313 5 C py
101 3.845166 4 C s 190 3.858236 7 C py
Vector 200 Occ=0.000000D+00 E= 1.562889D+00
MO Center= 1.7D-02, -7.7D-01, 7.8D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -12.658044 8 N s 126 12.357825 5 C s
155 -11.506832 6 C s 157 -10.120218 6 C py
97 -9.926773 4 C s 127 -8.802283 5 C px
184 7.498589 7 C s 156 6.918489 6 C px
68 6.204711 3 C s 101 5.367980 4 C s
Vector 201 Occ=0.000000D+00 E= 1.611943D+00
MO Center= -4.1D-01, -1.0D-01, 8.8D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.452302 7 C s 101 -5.369951 4 C s
43 5.183403 2 C s 73 4.046313 3 C px
97 -4.010455 4 C s 156 2.958392 6 C px
213 -2.955512 8 N s 45 2.740977 2 C py
351 -2.610330 15 H s 190 -2.511775 7 C py
Vector 202 Occ=0.000000D+00 E= 1.639049D+00
MO Center= 3.2D-01, -3.8D-01, 5.9D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.344239 3 C s 102 3.513247 4 C px
132 -3.362843 5 C py 130 -3.081688 5 C s
184 3.003932 7 C s 43 2.978315 2 C s
39 -2.957427 2 C s 73 2.759758 3 C px
97 2.396243 4 C s 215 2.405050 8 N py
Vector 203 Occ=0.000000D+00 E= 1.654922D+00
MO Center= -3.2D-02, -3.6D-01, -2.4D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.120919 4 C s 126 -5.742882 5 C s
68 -5.566931 3 C s 157 5.499401 6 C py
184 -5.421307 7 C s 69 -4.080329 3 C px
127 3.862919 5 C px 98 -3.839509 4 C px
39 3.628274 2 C s 213 3.538824 8 N s
Vector 204 Occ=0.000000D+00 E= 1.706516D+00
MO Center= 1.0D+00, -3.3D-01, -1.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.702164 8 N s 157 5.575875 6 C py
215 5.401797 8 N py 68 4.524250 3 C s
155 -4.440743 6 C s 214 -3.374445 8 N px
97 -3.347429 4 C s 39 -3.041243 2 C s
40 -2.503894 2 C px 72 2.155926 3 C s
Vector 205 Occ=0.000000D+00 E= 1.741526D+00
MO Center= 3.9D-01, -8.1D-01, -8.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.209506 7 C s 156 6.155121 6 C px
155 -4.494896 6 C s 214 -4.219245 8 N px
39 -3.778821 2 C s 242 3.267359 9 O s
271 -3.202155 10 O s 185 2.967361 7 C px
216 2.442370 8 N pz 40 -2.259410 2 C px
Vector 206 Occ=0.000000D+00 E= 1.751756D+00
MO Center= -6.6D-01, 2.0D-01, 4.2D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 6.816651 6 C py 213 5.277813 8 N s
215 4.734994 8 N py 184 -4.691627 7 C s
126 -4.376491 5 C s 72 3.978244 3 C s
156 -3.861683 6 C px 127 3.444970 5 C px
132 -2.647537 5 C py 101 2.573524 4 C s
Vector 207 Occ=0.000000D+00 E= 1.758070D+00
MO Center= -4.6D-02, -4.1D-01, 8.7D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.763779 5 C s 97 -3.318830 4 C s
214 3.138968 8 N px 242 -2.700847 9 O s
157 -2.678660 6 C py 127 -2.417765 5 C px
271 2.365955 10 O s 184 -2.225280 7 C s
216 -2.048019 8 N pz 155 -1.876868 6 C s
Vector 208 Occ=0.000000D+00 E= 1.801995D+00
MO Center= 7.3D-01, -9.4D-01, -1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 16.134189 8 N s 217 -8.767905 8 N s
157 4.901460 6 C py 209 -3.490490 8 N s
126 -3.414123 5 C s 215 2.980936 8 N py
232 -2.826646 8 N dzz 102 2.809641 4 C px
72 2.665185 3 C s 43 2.626163 2 C s
Vector 209 Occ=0.000000D+00 E= 1.863236D+00
MO Center= -1.7D-01, 1.4D+00, 7.8D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.599549 3 C s 98 5.203728 4 C px
97 -4.874959 4 C s 112 4.744044 4 C dxy
69 4.593789 3 C px 83 4.586895 3 C dxy
156 -3.162232 6 C px 43 -2.990637 2 C s
101 2.857183 4 C s 128 -2.697159 5 C py
Vector 210 Occ=0.000000D+00 E= 1.873109D+00
MO Center= 2.1D-02, 4.3D-01, 6.0D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.716929 8 N s 43 1.869984 2 C s
156 1.742789 6 C px 144 1.729984 5 C dyz
185 1.692031 7 C px 217 -1.665441 8 N s
97 1.624191 4 C s 209 -1.579855 8 N s
171 1.557627 6 C dxz 57 -1.533166 2 C dyz
Vector 211 Occ=0.000000D+00 E= 1.883108D+00
MO Center= 1.1D-01, 1.7D-01, 5.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.936624 3 C s 184 4.538380 7 C s
155 -3.545155 6 C s 101 3.094725 4 C s
56 -2.831231 2 C dyy 130 -2.806650 5 C s
132 -2.804790 5 C py 68 2.696042 3 C s
40 -2.372210 2 C px 156 2.373966 6 C px
Vector 212 Occ=0.000000D+00 E= 1.907015D+00
MO Center= -3.4D-01, 3.2D-01, -6.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.075169 4 C s 68 -4.096802 3 C s
127 4.064679 5 C px 126 -4.043380 5 C s
157 3.721702 6 C py 155 3.534301 6 C s
213 -3.338201 8 N s 39 3.020273 2 C s
143 -2.777666 5 C dyy 184 -2.601171 7 C s
Vector 213 Occ=0.000000D+00 E= 1.917581D+00
MO Center= -1.0D+00, 4.0D-01, 1.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.920557 4 C s 68 -8.004646 3 C s
184 -7.268486 7 C s 155 6.648286 6 C s
127 6.541358 5 C px 126 -5.961485 5 C s
39 5.899050 2 C s 40 5.025590 2 C px
56 4.743432 2 C dyy 157 4.663234 6 C py
Vector 214 Occ=0.000000D+00 E= 1.941622D+00
MO Center= -3.6D-01, -7.6D-03, 1.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.118762 6 C s 128 2.065806 5 C py
69 -1.918377 3 C px 198 1.905937 7 C dxx
68 -1.875243 3 C s 98 -1.846831 4 C px
56 -1.743890 2 C dyy 199 1.749170 7 C dxy
156 1.624378 6 C px 97 1.554561 4 C s
Vector 215 Occ=0.000000D+00 E= 1.968190D+00
MO Center= -5.3D-02, -4.7D-01, -6.4D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.019405 7 C s 97 -7.399854 4 C s
68 6.999815 3 C s 155 -7.023161 6 C s
156 6.051971 6 C px 40 -5.789281 2 C px
39 -4.866936 2 C s 185 4.524737 7 C px
127 -3.886923 5 C px 201 3.128631 7 C dyy
Vector 216 Occ=0.000000D+00 E= 2.031329D+00
MO Center= -7.6D-01, 4.9D-01, 1.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -6.849805 7 C s 39 6.425870 2 C s
213 6.145275 8 N s 101 -5.450866 4 C s
43 5.243819 2 C s 156 -5.068508 6 C px
127 4.698051 5 C px 155 4.663857 6 C s
53 -4.531149 2 C dxx 97 3.879286 4 C s
Vector 217 Occ=0.000000D+00 E= 2.066351D+00
MO Center= 8.7D-01, -1.2D+00, -1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.838138 4 C s 157 -2.674197 6 C py
156 -2.484829 6 C px 72 2.437609 3 C s
213 -2.364329 8 N s 128 -2.339610 5 C py
126 2.289413 5 C s 43 -2.221498 2 C s
184 -2.173882 7 C s 142 -1.681294 5 C dxz
Vector 218 Occ=0.000000D+00 E= 2.120142D+00
MO Center= -1.3D-01, 4.3D-01, 1.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.725892 3 C s 213 6.072587 8 N s
102 5.618336 4 C px 199 5.226703 7 C dxy
170 4.919416 6 C dxy 130 -4.804077 5 C s
331 4.820857 13 H s 85 -4.736492 3 C dyy
351 -4.629234 15 H s 64 -4.569849 3 C s
Vector 219 Occ=0.000000D+00 E= 2.167112D+00
MO Center= 2.6D-01, -4.3D-01, -3.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 6.623107 4 C dxy 341 -6.567431 14 H s
83 6.183187 3 C dxy 331 6.209037 13 H s
10 -5.349120 1 O s 140 -5.111862 5 C dxx
114 5.044235 4 C dyy 85 -4.726535 3 C dyy
351 4.670049 15 H s 199 -4.531266 7 C dxy
Vector 220 Occ=0.000000D+00 E= 2.193162D+00
MO Center= 8.7D-01, -1.4D+00, -1.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.571205 8 N s 72 -3.129771 3 C s
232 -3.045973 8 N dzz 130 2.979331 5 C s
43 -2.906040 2 C s 73 -2.720989 3 C px
230 -2.580674 8 N dyy 101 2.539802 4 C s
102 -2.489858 4 C px 209 -2.484707 8 N s
Vector 221 Occ=0.000000D+00 E= 2.252393D+00
MO Center= -1.5D+00, 2.8D-01, 2.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.114395 3 C s 321 -5.920373 12 H s
10 5.438508 1 O s 43 5.422651 2 C s
130 -5.347936 5 C s 73 5.260483 3 C px
39 -4.609003 2 C s 102 4.540673 4 C px
101 -4.343125 4 C s 12 4.160408 1 O py
Vector 222 Occ=0.000000D+00 E= 2.272406D+00
MO Center= 1.2D+00, 4.4D-01, -1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 11.147142 11 O s 72 -7.725800 3 C s
361 -7.142619 16 H s 68 5.918417 3 C s
302 5.269843 11 O py 130 5.063366 5 C s
213 -5.084971 8 N s 39 -4.888300 2 C s
132 4.898233 5 C py 184 4.436173 7 C s
Vector 223 Occ=0.000000D+00 E= 2.304860D+00
MO Center= 4.5D-01, -4.5D-02, -8.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 -4.779946 11 O s 127 4.466506 5 C px
170 3.944191 6 C dxy 155 3.882011 6 C s
72 3.215517 3 C s 101 3.192321 4 C s
199 2.832420 7 C dxy 301 2.739034 11 O px
97 2.584314 4 C s 43 -2.324762 2 C s
Vector 224 Occ=0.000000D+00 E= 2.349770D+00
MO Center= -6.4D-01, 6.0D-01, 9.6D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.622460 1 O s 300 -8.333028 11 O s
97 5.198023 4 C s 53 -5.088282 2 C dxx
184 -4.958555 7 C s 140 4.824484 5 C dxx
127 4.775643 5 C px 40 4.718904 2 C px
155 4.740017 6 C s 68 -4.488501 3 C s
Vector 225 Occ=0.000000D+00 E= 2.397489D+00
MO Center= -6.6D-01, 6.2D-01, 1.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.943107 1 O s 101 -7.633888 4 C s
126 7.221197 5 C s 43 6.371931 2 C s
157 -5.224558 6 C py 213 -5.092317 8 N s
53 -4.773982 2 C dxx 127 -4.558517 5 C px
140 -4.000259 5 C dxx 300 3.957654 11 O s
Vector 226 Occ=0.000000D+00 E= 2.430738D+00
MO Center= 1.4D+00, -1.8D+00, -3.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.372380 9 O s 217 6.120552 8 N s
213 -5.485650 8 N s 271 4.725157 10 O s
155 -3.335238 6 C s 243 -3.349244 9 O px
72 -2.737450 3 C s 215 2.717104 8 N py
214 -2.551213 8 N px 245 2.184530 9 O pz
Vector 227 Occ=0.000000D+00 E= 2.438175D+00
MO Center= -2.5D-01, -3.9D-01, 1.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.874309 3 C s 83 5.827215 3 C dxy
112 5.840762 4 C dxy 331 5.394350 13 H s
271 4.868577 10 O s 341 -4.810455 14 H s
97 -4.781884 4 C s 126 4.484061 5 C s
242 -4.310561 9 O s 72 4.221032 3 C s
Vector 228 Occ=0.000000D+00 E= 2.460106D+00
MO Center= 1.0D-01, -9.1D-02, 2.2D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -8.504225 3 C s 39 7.978948 2 C s
130 6.319501 5 C s 83 -6.138852 3 C dxy
112 -5.875594 4 C dxy 199 5.656614 7 C dxy
68 -5.597662 3 C s 126 -5.246504 5 C s
97 5.171385 4 C s 170 4.910388 6 C dxy
Vector 229 Occ=0.000000D+00 E= 2.468345D+00
MO Center= 5.9D-01, 6.5D-01, -2.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 -6.861641 11 O s 97 6.694013 4 C s
68 -5.519665 3 C s 341 4.552670 14 H s
127 4.400052 5 C px 112 -4.302460 4 C dxy
331 -4.284697 13 H s 83 -4.030965 3 C dxy
141 -4.048141 5 C dxy 114 -3.978673 4 C dyy
Vector 230 Occ=0.000000D+00 E= 2.509661D+00
MO Center= 3.3D-01, -4.2D-01, -2.4D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.846807 4 C s 72 6.347413 3 C s
43 -6.070695 2 C s 130 -4.167499 5 C s
45 -3.764911 2 C py 271 3.502520 10 O s
132 -3.359641 5 C py 159 -3.209821 6 C s
199 -3.087765 7 C dxy 242 -2.975346 9 O s
Vector 231 Occ=0.000000D+00 E= 2.525976D+00
MO Center= -3.7D-01, 5.5D-01, 8.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.462532 3 C s 101 5.269746 4 C s
43 -3.852357 2 C s 130 -3.654859 5 C s
199 -3.215205 7 C dxy 132 -2.952889 5 C py
170 -2.729182 6 C dxy 45 -2.693043 2 C py
351 2.461051 15 H s 159 -2.405477 6 C s
Vector 232 Occ=0.000000D+00 E= 2.601845D+00
MO Center= 1.1D+00, -1.7D+00, -2.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.147098 8 N s 300 -3.845943 11 O s
157 3.501367 6 C py 155 3.447978 6 C s
126 -3.139949 5 C s 127 2.934243 5 C px
169 -2.904716 6 C dxx 228 2.774708 8 N dxy
184 -2.615715 7 C s 275 -2.610426 10 O s
Vector 233 Occ=0.000000D+00 E= 2.658968D+00
MO Center= -2.3D+00, 9.3D-01, 3.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.541187 3 C s 72 -3.391408 3 C s
39 3.055575 2 C s 14 -2.985012 1 O s
130 2.906831 5 C s 199 -2.428092 7 C dxy
351 2.151291 15 H s 44 -2.132562 2 C px
11 -2.021805 1 O px 56 -2.010511 2 C dyy
Vector 234 Occ=0.000000D+00 E= 2.684657D+00
MO Center= 1.2D+00, 9.1D-01, -1.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.633578 5 C s 156 -2.879473 6 C px
185 -2.892562 7 C px 128 -2.774445 5 C py
157 -2.553379 6 C py 97 2.290582 4 C s
304 -2.228602 11 O s 141 2.184457 5 C dxy
184 -2.160919 7 C s 131 2.131532 5 C px
Vector 235 Occ=0.000000D+00 E= 2.710012D+00
MO Center= -7.8D-01, 1.5D+00, 1.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.257945 3 C s 67 1.106808 3 C pz
184 1.071432 7 C s 97 -1.065284 4 C s
155 -0.891464 6 C s 63 -0.815468 3 C pz
96 0.782660 4 C pz 39 -0.722948 2 C s
38 -0.697486 2 C pz 351 0.686404 15 H s
Vector 236 Occ=0.000000D+00 E= 2.738630D+00
MO Center= -6.5D-01, 1.2D+00, 1.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.428328 5 C s 213 -1.408280 8 N s
157 -1.129051 6 C py 96 1.082122 4 C pz
185 -0.910849 7 C px 39 -0.842187 2 C s
38 -0.826821 2 C pz 67 -0.828296 3 C pz
72 0.825497 3 C s 92 -0.773146 4 C pz
Vector 237 Occ=0.000000D+00 E= 2.782317D+00
MO Center= 1.3D-01, 3.5D-01, -1.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.067606 8 N s 72 1.811813 3 C s
213 1.816773 8 N s 246 -1.650223 9 O s
125 1.384467 5 C pz 130 -1.250530 5 C s
300 -1.221611 11 O s 160 -1.062087 6 C px
183 -1.048308 7 C pz 121 -0.956621 5 C pz
Vector 238 Occ=0.000000D+00 E= 2.804680D+00
MO Center= -4.1D-01, 5.2D-01, 6.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.764205 3 C s 101 3.258749 4 C s
130 -2.863838 5 C s 132 -2.513134 5 C py
331 2.348734 13 H s 341 2.044495 14 H s
300 -1.756276 11 O s 40 -1.686034 2 C px
68 1.667798 3 C s 159 -1.672396 6 C s
Vector 239 Occ=0.000000D+00 E= 2.838691D+00
MO Center= -2.5D-01, 1.5D+00, 4.8D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.185562 5 C s 341 -3.631240 14 H s
184 -3.606575 7 C s 40 3.480794 2 C px
331 -3.310991 13 H s 127 -3.200863 5 C px
39 3.091489 2 C s 155 -2.840839 6 C s
128 -2.540502 5 C py 68 -2.412183 3 C s
Vector 240 Occ=0.000000D+00 E= 2.915860D+00
MO Center= -4.5D-01, 9.6D-01, 6.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.557724 3 C s 101 2.516187 4 C s
184 2.261295 7 C s 126 -1.892976 5 C s
43 -1.691644 2 C s 39 -1.485626 2 C s
132 -1.472573 5 C py 156 1.428521 6 C px
130 -1.371392 5 C s 218 -1.374366 8 N px
Vector 241 Occ=0.000000D+00 E= 2.935276D+00
MO Center= -7.9D-01, 1.4D-01, 1.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.075535 7 C s 186 5.481610 7 C py
155 -5.152626 6 C s 157 -4.547118 6 C py
97 4.520899 4 C s 351 4.503879 15 H s
68 -3.659581 3 C s 213 -3.433907 8 N s
275 -2.936218 10 O s 331 -2.931911 13 H s
Vector 242 Occ=0.000000D+00 E= 2.999498D+00
MO Center= -4.7D-01, 7.5D-01, 8.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.513604 8 N s 213 2.076929 8 N s
246 -2.085445 9 O s 275 -1.657239 10 O s
155 -1.595651 6 C s 72 1.544530 3 C s
130 -1.355938 5 C s 39 1.082847 2 C s
159 -1.039721 6 C s 300 -0.843932 11 O s
Vector 243 Occ=0.000000D+00 E= 3.012213D+00
MO Center= -3.7D-01, 8.3D-01, 5.9D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.169091 8 N s 101 -0.852780 4 C s
125 0.833799 5 C pz 213 0.780350 8 N s
86 -0.748528 3 C dyz 96 -0.722619 4 C pz
275 -0.642595 10 O s 72 -0.636090 3 C s
46 -0.626086 2 C pz 67 0.629180 3 C pz
Vector 244 Occ=0.000000D+00 E= 3.036183D+00
MO Center= -3.1D-01, 8.1D-01, 4.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.553446 5 C s 217 -1.504207 8 N s
72 1.477737 3 C s 213 -1.421885 8 N s
157 -1.110709 6 C py 101 1.093393 4 C s
246 0.991564 9 O s 127 -0.947380 5 C px
132 -0.940843 5 C py 130 -0.932703 5 C s
Vector 245 Occ=0.000000D+00 E= 3.088122D+00
MO Center= -1.2D+00, 7.5D-01, 1.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.866330 1 O s 300 6.018038 11 O s
126 4.700841 5 C s 157 -3.927653 6 C py
14 -3.526653 1 O s 101 -3.370817 4 C s
213 -3.357838 8 N s 43 3.154235 2 C s
127 -3.144438 5 C px 155 -2.947426 6 C s
Vector 246 Occ=0.000000D+00 E= 3.148127D+00
MO Center= 9.2D-01, -1.3D+00, -2.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.936915 8 N s 246 -7.975389 9 O s
242 7.797875 9 O s 271 4.889924 10 O s
275 -4.201341 10 O s 161 3.393101 6 C py
155 3.037663 6 C s 160 -2.779762 6 C px
351 -2.365842 15 H s 157 2.339834 6 C py
Vector 247 Occ=0.000000D+00 E= 3.165378D+00
MO Center= -3.7D-01, 1.1D+00, 7.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 2.932049 11 O s 246 -2.713644 9 O s
217 2.522566 8 N s 68 -2.230849 3 C s
155 -2.015148 6 C s 242 1.920484 9 O s
10 1.894771 1 O s 97 -1.583332 4 C s
40 1.391262 2 C px 218 1.284545 8 N px
Vector 248 Occ=0.000000D+00 E= 3.171800D+00
MO Center= 6.2D-01, -6.1D-01, -6.7D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.077329 10 O s 246 -7.977535 9 O s
97 7.934486 4 C s 300 -6.938244 11 O s
271 -6.882918 10 O s 242 6.551313 9 O s
184 -5.905578 7 C s 155 5.858197 6 C s
68 -5.463613 3 C s 218 4.471882 8 N px
Vector 249 Occ=0.000000D+00 E= 3.179489D+00
MO Center= 1.3D-01, -3.4D-01, 1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.235553 7 C s 275 8.619806 10 O s
300 8.308308 11 O s 68 8.173289 3 C s
97 -7.717508 4 C s 271 -7.424343 10 O s
155 -6.905336 6 C s 10 -5.266655 1 O s
72 -4.853201 3 C s 246 -4.741275 9 O s
Vector 250 Occ=0.000000D+00 E= 3.213727D+00
MO Center= -1.9D-01, 5.6D-01, -4.9D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.884998 9 O s 242 -5.407476 9 O s
10 4.787880 1 O s 300 3.427145 11 O s
217 -3.388528 8 N s 275 -3.342859 10 O s
218 -3.119714 8 N px 126 2.975507 5 C s
43 2.665580 2 C s 341 -2.349394 14 H s
Vector 251 Occ=0.000000D+00 E= 3.215400D+00
MO Center= -5.6D-01, 6.1D-01, 9.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.597249 10 O s 246 -4.092850 9 O s
126 -2.597046 5 C s 300 -2.568513 11 O s
218 2.531826 8 N px 271 -2.413120 10 O s
242 2.384978 9 O s 220 -1.753900 8 N pz
127 1.700218 5 C px 72 -1.581165 3 C s
Vector 252 Occ=0.000000D+00 E= 3.242643D+00
MO Center= -4.6D-01, 2.6D-01, 7.5D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.524414 3 C s 130 -6.010554 5 C s
102 5.017271 4 C px 73 4.093145 3 C px
132 -4.037930 5 C py 43 3.438445 2 C s
103 -2.996196 4 C py 44 -2.685201 2 C px
159 -2.367094 6 C s 14 -2.158634 1 O s
Vector 253 Occ=0.000000D+00 E= 3.243493D+00
MO Center= -3.8D-01, 1.0D+00, 6.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.110876 3 C s 184 1.981435 7 C s
97 -1.652960 4 C s 130 -1.489097 5 C s
155 -1.448323 6 C s 43 1.377027 2 C s
102 1.262670 4 C px 103 -1.255162 4 C py
73 1.226362 3 C px 101 -1.128001 4 C s
Vector 254 Occ=0.000000D+00 E= 3.258226D+00
MO Center= 1.4D-01, 8.1D-01, 3.8D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.895434 3 C s 300 4.128319 11 O s
101 3.912884 4 C s 97 -3.616973 4 C s
155 -3.598783 6 C s 43 -3.410804 2 C s
184 2.948639 7 C s 40 -2.872848 2 C px
103 2.715726 4 C py 74 -2.480322 3 C py
Vector 255 Occ=0.000000D+00 E= 3.269124D+00
MO Center= -2.1D-01, 6.7D-01, 3.3D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.805931 6 C s 97 -1.992256 4 C s
242 1.790000 9 O s 184 1.769856 7 C s
68 -1.145778 3 C s 128 1.129469 5 C py
72 1.072980 3 C s 213 -1.060709 8 N s
41 0.979950 2 C py 331 0.873075 13 H s
Vector 256 Occ=0.000000D+00 E= 3.292555D+00
MO Center= -4.6D-01, 5.7D-01, 8.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.092266 4 C s 155 -4.646515 6 C s
101 -4.314887 4 C s 217 4.196486 8 N s
184 -3.198414 7 C s 68 3.173873 3 C s
275 -3.099513 10 O s 43 2.965022 2 C s
72 -2.926544 3 C s 271 2.706069 10 O s
Vector 257 Occ=0.000000D+00 E= 3.296313D+00
MO Center= -4.2D-01, 1.3D+00, 6.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.508826 7 C s 10 -5.532614 1 O s
40 -4.023727 2 C px 39 -3.891464 2 C s
97 -3.851217 4 C s 217 -3.136678 8 N s
300 -3.004160 11 O s 331 2.839937 13 H s
128 2.590543 5 C py 246 2.521336 9 O s
Vector 258 Occ=0.000000D+00 E= 3.312218D+00
MO Center= -7.3D-01, 4.8D-01, 1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.770260 3 C s 97 -4.608157 4 C s
101 4.355764 4 C s 126 4.161631 5 C s
155 4.088112 6 C s 184 -3.963789 7 C s
99 3.724000 4 C py 132 -3.558702 5 C py
130 -3.446222 5 C s 300 2.708678 11 O s
Vector 259 Occ=0.000000D+00 E= 3.328174D+00
MO Center= -4.2D-01, 7.8D-01, 6.3D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.385063 2 C s 10 2.367832 1 O s
40 2.277676 2 C px 72 2.282088 3 C s
157 -2.236079 6 C py 271 2.144321 10 O s
214 1.861915 8 N px 127 -1.783794 5 C px
130 -1.767093 5 C s 156 -1.615525 6 C px
Vector 260 Occ=0.000000D+00 E= 3.356086D+00
MO Center= -9.9D-01, 1.1D+00, 1.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.200264 2 C s 184 -5.172406 7 C s
10 4.375243 1 O s 126 -4.277380 5 C s
186 -3.574730 7 C py 155 3.327625 6 C s
351 -3.081236 15 H s 72 -2.946337 3 C s
157 2.726927 6 C py 40 2.560615 2 C px
Vector 261 Occ=0.000000D+00 E= 3.383199D+00
MO Center= -1.9D-01, 7.2D-01, 4.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.895510 3 C s 101 7.933198 4 C s
130 -6.242345 5 C s 43 -5.147730 2 C s
132 -5.020739 5 C py 159 -4.430930 6 C s
45 -3.917218 2 C py 160 -3.342877 6 C px
189 3.333098 7 C px 188 -3.314715 7 C s
Vector 262 Occ=0.000000D+00 E= 3.398459D+00
MO Center= 1.3D-01, 3.0D-01, -1.1D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.464145 5 C s 39 -5.098468 2 C s
72 -4.326058 3 C s 217 -4.128790 8 N s
68 4.045814 3 C s 97 -4.047974 4 C s
186 3.433992 7 C py 130 3.293273 5 C s
157 -3.287791 6 C py 132 3.253458 5 C py
Vector 263 Occ=0.000000D+00 E= 3.428946D+00
MO Center= -6.8D-01, 6.3D-01, 8.9D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.587441 2 C s 127 6.013752 5 C px
155 5.930194 6 C s 68 -5.397224 3 C s
184 -5.201553 7 C s 97 4.538451 4 C s
157 3.941244 6 C py 300 -3.729426 11 O s
126 -3.255291 5 C s 156 -3.182850 6 C px
Vector 264 Occ=0.000000D+00 E= 3.450740D+00
MO Center= -1.3D-01, 1.1D+00, 4.3D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.055544 4 C s 115 -0.951804 4 C dyz
68 -0.941504 3 C s 144 -0.847994 5 C dyz
84 -0.836295 3 C dxz 100 0.817420 4 C pz
109 0.804577 4 C dyz 39 0.782957 2 C s
78 0.772887 3 C dxz 138 0.768467 5 C dyz
Vector 265 Occ=0.000000D+00 E= 3.468393D+00
MO Center= -5.6D-01, 5.9D-01, 9.4D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -4.689688 4 C s 68 4.328520 3 C s
155 -3.990044 6 C s 184 3.901436 7 C s
126 3.855120 5 C s 39 -3.757882 2 C s
127 -2.982886 5 C px 217 -2.665598 8 N s
99 2.570037 4 C py 271 -2.409600 10 O s
Vector 266 Occ=0.000000D+00 E= 3.476219D+00
MO Center= -3.3D-01, 7.4D-01, 5.9D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.312469 2 C s 184 -3.044506 7 C s
101 2.006588 4 C s 72 1.946639 3 C s
68 -1.733224 3 C s 155 1.632783 6 C s
10 -1.508419 1 O s 300 -1.488716 11 O s
271 1.427340 10 O s 242 -1.306053 9 O s
Vector 267 Occ=0.000000D+00 E= 3.484465D+00
MO Center= -2.3D-01, 6.4D-01, 2.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.128899 3 C s 97 -11.077551 4 C s
39 -10.888566 2 C s 126 10.321055 5 C s
155 -8.945150 6 C s 184 7.601931 7 C s
40 -5.065850 2 C px 70 -4.991389 3 C py
99 4.329972 4 C py 186 4.180317 7 C py
Vector 268 Occ=0.000000D+00 E= 3.490777D+00
MO Center= -6.0D-01, 6.2D-01, 9.6D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.918520 2 C s 68 -4.564340 3 C s
184 -3.976115 7 C s 97 3.831239 4 C s
155 3.137055 6 C s 126 -2.949580 5 C s
40 2.415995 2 C px 70 2.126552 3 C py
186 -1.713061 7 C py 10 1.632436 1 O s
Vector 269 Occ=0.000000D+00 E= 3.503710D+00
MO Center= -4.3D-01, 6.2D-01, 6.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.352085 2 C s 68 -14.607995 3 C s
126 -12.620476 5 C s 184 -11.803147 7 C s
97 11.687850 4 C s 155 11.250893 6 C s
186 -6.256823 7 C py 40 6.151786 2 C px
70 5.983871 3 C py 157 4.842296 6 C py
Vector 270 Occ=0.000000D+00 E= 3.565401D+00
MO Center= -1.8D-01, 7.1D-01, 3.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.275892 2 C s 68 -4.595179 3 C s
184 -2.739895 7 C s 70 2.644493 3 C py
40 2.582450 2 C px 72 2.457495 3 C s
128 2.306035 5 C py 93 -2.040473 4 C s
141 -2.007535 5 C dxy 102 1.735565 4 C px
Vector 271 Occ=0.000000D+00 E= 3.599356D+00
MO Center= -3.4D-01, 6.3D-01, 6.5D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.376784 5 C s 97 -4.765276 4 C s
155 -3.952523 6 C s 157 -2.183222 6 C py
68 2.133431 3 C s 186 2.105724 7 C py
198 -2.020265 7 C dxx 127 -1.782436 5 C px
142 -1.724827 5 C dxz 56 1.713593 2 C dyy
Vector 272 Occ=0.000000D+00 E= 3.615030D+00
MO Center= -4.4D-01, 1.1D+00, 8.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.555211 5 C s 155 -4.381015 6 C s
184 3.916571 7 C s 97 -3.501871 4 C s
39 -2.907266 2 C s 68 2.661801 3 C s
127 -2.112140 5 C px 99 2.004809 4 C py
331 2.011171 13 H s 341 -1.889820 14 H s
Vector 273 Occ=0.000000D+00 E= 3.629640D+00
MO Center= -4.1D-01, 6.6D-01, 8.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.366254 6 C s 126 -3.558263 5 C s
184 -3.574692 7 C s 156 -3.466591 6 C px
185 -3.406405 7 C px 331 -3.146838 13 H s
114 -3.061737 4 C dyy 85 2.997360 3 C dyy
341 2.726193 14 H s 97 2.452689 4 C s
Vector 274 Occ=0.000000D+00 E= 3.641293D+00
MO Center= -3.8D-01, 1.4D+00, 6.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.549295 6 C s 184 -6.506255 7 C s
126 -5.980058 5 C s 97 5.841837 4 C s
99 -4.711303 4 C py 39 4.495370 2 C s
40 4.297855 2 C px 68 -4.260528 3 C s
127 4.101030 5 C px 70 3.977675 3 C py
Vector 275 Occ=0.000000D+00 E= 3.684884D+00
MO Center= -6.4D-01, 5.8D-01, 1.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.710681 5 C s 157 -5.412592 6 C py
127 -4.861594 5 C px 97 -4.114005 4 C s
155 -3.913546 6 C s 300 3.147746 11 O s
54 -3.066002 2 C dxy 217 -2.589034 8 N s
213 -2.380841 8 N s 141 2.322272 5 C dxy
Vector 276 Occ=0.000000D+00 E= 3.695910D+00
MO Center= -1.2D+00, 1.4D+00, 1.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.902237 6 C s 127 1.257587 5 C px
126 -1.103649 5 C s 54 0.957018 2 C dxy
184 -0.922284 7 C s 300 -0.918545 11 O s
326 0.920089 12 H pz 97 0.853253 4 C s
160 -0.843175 6 C px 57 0.819000 2 C dyz
Vector 277 Occ=0.000000D+00 E= 3.741552D+00
MO Center= 3.8D-01, 1.2D+00, -9.2D-04, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.649622 6 C s 39 1.395689 2 C s
184 -1.368054 7 C s 144 1.332586 5 C dyz
126 -1.290244 5 C s 57 -1.268341 2 C dyz
68 -1.191766 3 C s 97 1.075493 4 C s
275 -1.005456 10 O s 171 0.967601 6 C dxz
Vector 278 Occ=0.000000D+00 E= 3.747685D+00
MO Center= 2.3D-01, -3.2D-01, -3.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.335108 3 C s 102 3.020508 4 C px
54 -2.742856 2 C dxy 132 -2.452609 5 C py
130 -2.249201 5 C s 69 -2.031133 3 C px
41 -1.835951 2 C py 111 1.775984 4 C dxx
43 1.747661 2 C s 218 -1.722327 8 N px
Vector 279 Occ=0.000000D+00 E= 3.824683D+00
MO Center= -1.9D-01, 3.8D-01, 2.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.288587 6 C s 126 -15.988853 5 C s
39 15.756307 2 C s 184 -15.318884 7 C s
97 13.376984 4 C s 68 -13.178228 3 C s
40 5.750137 2 C px 70 5.364827 3 C py
99 -5.358875 4 C py 127 5.152248 5 C px
Vector 280 Occ=0.000000D+00 E= 3.839445D+00
MO Center= -3.5D-01, 2.6D+00, 7.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -0.823815 10 O s 346 0.820547 14 H pz
126 -0.807071 5 C s 336 0.777956 13 H pz
155 0.772066 6 C s 39 0.753898 2 C s
349 -0.682242 14 H pz 68 -0.646700 3 C s
339 -0.640973 13 H pz 184 -0.606225 7 C s
Vector 281 Occ=0.000000D+00 E= 3.850541D+00
MO Center= -2.4D-02, 4.8D-01, 1.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -12.917490 6 C s 126 12.789285 5 C s
39 -11.441531 2 C s 184 10.708372 7 C s
68 10.527889 3 C s 97 -10.118579 4 C s
127 -6.321050 5 C px 157 -5.555936 6 C py
112 -5.059877 4 C dxy 40 -4.858817 2 C px
Vector 282 Occ=0.000000D+00 E= 3.886284D+00
MO Center= -7.6D-01, 2.0D+00, 1.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.882719 2 C s 101 -0.884414 4 C s
336 0.796268 13 H pz 86 0.761934 3 C dyz
339 -0.743416 13 H pz 155 -0.704639 6 C s
346 -0.657528 14 H pz 349 0.626452 14 H pz
80 -0.580324 3 C dyz 112 -0.569358 4 C dxy
Vector 283 Occ=0.000000D+00 E= 3.900145D+00
MO Center= -2.3D-01, 3.8D-01, 5.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.631863 5 C s 83 -2.908884 3 C dxy
101 -2.788221 4 C s 112 -2.582078 4 C dxy
155 -2.554344 6 C s 39 -2.446379 2 C s
43 2.227852 2 C s 199 2.025644 7 C dxy
300 1.870868 11 O s 72 -1.859293 3 C s
Vector 284 Occ=0.000000D+00 E= 3.907691D+00
MO Center= -1.2D-01, 6.0D-01, 6.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.511072 4 C s 43 -2.923449 2 C s
83 2.571663 3 C dxy 126 -2.029551 5 C s
72 1.999603 3 C s 112 1.958970 4 C dxy
199 -1.940463 7 C dxy 45 -1.682453 2 C py
300 -1.606628 11 O s 155 1.534394 6 C s
Vector 285 Occ=0.000000D+00 E= 3.916049D+00
MO Center= -1.7D+00, 1.2D+00, 2.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.687342 3 C s 101 5.981752 4 C s
130 -5.319479 5 C s 132 -3.854590 5 C py
43 -3.643970 2 C s 159 -3.571457 6 C s
184 3.161089 7 C s 10 -2.575917 1 O s
188 -2.497451 7 C s 68 -2.482724 3 C s
Vector 286 Occ=0.000000D+00 E= 3.961126D+00
MO Center= -1.0D+00, 9.3D-01, 1.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.890442 3 C s 184 5.554382 7 C s
39 -5.070768 2 C s 97 -4.526761 4 C s
155 -4.429092 6 C s 64 -4.218858 3 C s
331 3.496570 13 H s 82 -2.882959 3 C dxx
70 -2.791181 3 C py 85 -2.716071 3 C dyy
Vector 287 Occ=0.000000D+00 E= 3.975096D+00
MO Center= -4.4D-01, 9.3D-01, 7.5D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.343966 7 C s 97 -4.477416 4 C s
341 -3.481500 14 H s 180 -3.323731 7 C s
351 3.070181 15 H s 155 -2.858796 6 C s
112 2.838602 4 C dxy 93 2.799917 4 C s
114 2.659422 4 C dyy 201 -2.642842 7 C dyy
Vector 288 Occ=0.000000D+00 E= 4.013074D+00
MO Center= -3.2D-01, 8.9D-01, 6.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.019219 5 C s 155 -6.844423 6 C s
72 3.457323 3 C s 83 3.395155 3 C dxy
97 -3.384188 4 C s 68 2.943970 3 C s
331 2.881702 13 H s 157 -2.555986 6 C py
53 2.278788 2 C dxx 85 -2.214897 3 C dyy
Vector 289 Occ=0.000000D+00 E= 4.036793D+00
MO Center= -2.4D-01, 6.7D-01, 4.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.253236 4 C s 68 -6.038824 3 C s
126 -4.832146 5 C s 43 4.677302 2 C s
351 4.020746 15 H s 341 3.827594 14 H s
101 -3.613241 4 C s 114 -3.514178 4 C dyy
331 -3.469555 13 H s 199 -3.427132 7 C dxy
Vector 290 Occ=0.000000D+00 E= 4.073295D+00
MO Center= -1.2D+00, 6.5D-01, 1.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -4.533636 4 C s 43 4.485681 2 C s
73 3.356810 3 C px 155 3.231206 6 C s
39 -2.377709 2 C s 45 2.208170 2 C py
102 2.028397 4 C px 130 -1.711984 5 C s
184 1.685527 7 C s 170 -1.671523 6 C dxy
Vector 291 Occ=0.000000D+00 E= 4.118509D+00
MO Center= -3.5D-01, 1.2D+00, 6.8D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -8.742307 3 C s 39 8.325946 2 C s
184 -3.701682 7 C s 35 -3.103045 2 C s
72 2.988077 3 C s 40 2.842171 2 C px
97 2.399412 4 C s 83 2.292453 3 C dxy
56 -2.144329 2 C dyy 70 2.096812 3 C py
Vector 292 Occ=0.000000D+00 E= 4.144140D+00
MO Center= 8.1D-01, 9.0D-01, -7.1D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.862084 3 C s 130 -4.978438 5 C s
102 4.802275 4 C px 68 4.458497 3 C s
43 4.296294 2 C s 73 3.666404 3 C px
97 -3.257818 4 C s 132 -2.973482 5 C py
101 -2.921711 4 C s 70 -2.836254 3 C py
Vector 293 Occ=0.000000D+00 E= 4.148882D+00
MO Center= 2.0D-01, 1.0D+00, -5.4D-04, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -7.271705 4 C s 68 6.963742 3 C s
101 -5.758859 4 C s 43 5.047322 2 C s
39 -4.592233 2 C s 184 4.511842 7 C s
64 -4.399786 3 C s 93 3.793021 4 C s
126 3.680172 5 C s 180 -3.672832 7 C s
Vector 294 Occ=0.000000D+00 E= 4.190715D+00
MO Center= -2.4D-01, 5.6D-01, 5.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.795019 4 C s 43 6.090759 2 C s
101 -5.954979 4 C s 112 5.064016 4 C dxy
126 -4.679282 5 C s 155 -3.939918 6 C s
184 3.779712 7 C s 341 -3.796394 14 H s
73 3.689248 3 C px 83 3.566673 3 C dxy
Vector 295 Occ=0.000000D+00 E= 4.209743D+00
MO Center= -9.3D-01, 2.0D+00, 1.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -6.401569 6 C s 98 6.115000 4 C px
69 5.471347 3 C px 97 -5.068670 4 C s
128 -4.698730 5 C py 68 4.379115 3 C s
10 -3.368421 1 O s 126 3.054394 5 C s
72 2.827502 3 C s 101 2.764032 4 C s
Vector 296 Occ=0.000000D+00 E= 4.227364D+00
MO Center= -6.9D-01, 1.3D+00, 1.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.777216 7 C s 41 5.272252 2 C py
69 4.275868 3 C px 98 3.887506 4 C px
300 3.046562 11 O s 39 -2.927915 2 C s
127 -2.787798 5 C px 186 2.525658 7 C py
155 -2.203345 6 C s 185 -2.182911 7 C px
Vector 297 Occ=0.000000D+00 E= 4.299051D+00
MO Center= -6.7D-02, -1.4D-01, 1.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.556025 2 C dyy 127 3.479036 5 C px
97 2.913042 4 C s 156 -2.916898 6 C px
199 2.550026 7 C dxy 126 -2.239025 5 C s
155 2.180609 6 C s 35 2.130853 2 C s
198 -2.113247 7 C dxx 39 -2.102422 2 C s
Vector 298 Occ=0.000000D+00 E= 4.391296D+00
MO Center= -4.6D-01, -6.7D-01, 7.5D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 7.934783 6 C px 185 7.663099 7 C px
128 6.941692 5 C py 41 -6.463410 2 C py
72 5.190542 3 C s 130 -4.246081 5 C s
155 -4.033518 6 C s 69 -4.010511 3 C px
98 -3.801757 4 C px 102 3.527819 4 C px
Vector 299 Occ=0.000000D+00 E= 4.485721D+00
MO Center= -1.8D-01, 5.6D-01, 2.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 -6.676296 5 C dyy 170 6.602383 6 C dxy
56 6.488700 2 C dyy 199 5.789298 7 C dxy
126 5.739479 5 C s 64 -5.613703 3 C s
93 5.635929 4 C s 169 5.499965 6 C dxx
39 -5.306602 2 C s 111 5.282078 4 C dxx
Vector 300 Occ=0.000000D+00 E= 4.542602D+00
MO Center= -3.8D-01, 3.9D-01, 5.8D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.232222 7 C s 331 4.458535 13 H s
199 4.388328 7 C dxy 351 -4.349518 15 H s
39 -3.700527 2 C s 126 3.594516 5 C s
97 -3.065018 4 C s 170 3.046598 6 C dxy
85 -2.796027 3 C dyy 83 2.781439 3 C dxy
Vector 301 Occ=0.000000D+00 E= 4.625481D+00
MO Center= 4.2D-01, -2.9D-01, -6.4D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.344463 4 C dxy 97 3.314484 4 C s
213 2.892447 8 N s 341 -2.292563 14 H s
169 -2.229297 6 C dxx 143 2.202404 5 C dyy
180 2.190497 7 C s 184 -2.198623 7 C s
198 1.975340 7 C dxx 73 -1.680564 3 C px
Vector 302 Occ=0.000000D+00 E= 4.694824D+00
MO Center= -7.0D-02, 4.1D-01, 6.0D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.195205 4 C s 184 -3.357942 7 C s
68 -3.257141 3 C s 127 3.234540 5 C px
341 -3.160019 14 H s 331 2.805732 13 H s
112 2.744838 4 C dxy 155 2.691566 6 C s
40 2.622585 2 C px 114 2.634540 4 C dyy
Vector 303 Occ=0.000000D+00 E= 4.758853D+00
MO Center= 3.4D-01, -7.1D-01, -5.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -4.036209 8 N s 126 3.925926 5 C s
184 3.712744 7 C s 157 -3.019969 6 C py
97 -2.598989 4 C s 39 -2.374148 2 C s
186 1.945618 7 C py 68 1.933212 3 C s
127 -1.903274 5 C px 199 1.682178 7 C dxy
Vector 304 Occ=0.000000D+00 E= 4.783564D+00
MO Center= 9.0D-01, -1.7D+00, -1.4D-01, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.089947 7 C s 156 3.064939 6 C px
126 -2.365565 5 C s 128 1.902190 5 C py
39 -1.801764 2 C s 185 1.775187 7 C px
225 1.621171 8 N dyz 231 -1.525194 8 N dyz
40 -1.314089 2 C px 157 1.220688 6 C py
Vector 305 Occ=0.000000D+00 E= 4.817967D+00
MO Center= -1.1D-02, 1.5D-01, 2.8D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 3.135613 7 C dxy 43 2.907036 2 C s
170 2.764518 6 C dxy 102 2.539866 4 C px
72 2.222066 3 C s 351 -1.945064 15 H s
68 1.915884 3 C s 101 -1.809798 4 C s
112 -1.749648 4 C dxy 143 -1.750184 5 C dyy
Vector 306 Occ=0.000000D+00 E= 4.883120D+00
MO Center= 1.2D-01, -1.4D-01, -1.4D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.221465 3 C s 126 1.157925 5 C s
155 -0.941493 6 C s 299 0.930516 11 O pz
130 -0.921099 5 C s 9 0.895921 1 O pz
133 -0.859384 5 C pz 102 0.847386 4 C px
68 0.782623 3 C s 295 -0.745783 11 O pz
Vector 307 Occ=0.000000D+00 E= 4.912983D+00
MO Center= -1.6D+00, 2.0D-01, 2.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -1.326219 3 C s 9 1.290286 1 O pz
275 1.287183 10 O s 246 -1.130928 9 O s
218 1.096409 8 N px 5 -1.023820 1 O pz
46 -0.991579 2 C pz 13 -0.936380 1 O pz
132 0.922559 5 C py 102 -0.909321 4 C px
Vector 308 Occ=0.000000D+00 E= 4.921979D+00
MO Center= 4.7D-01, -2.3D+00, 3.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.051349 3 C s 217 2.883555 8 N s
130 -2.531740 5 C s 132 -2.209751 5 C py
161 2.013607 6 C py 102 1.951426 4 C px
73 1.657656 3 C px 159 -1.497677 6 C s
213 -1.312678 8 N s 190 -1.252163 7 C py
Vector 309 Occ=0.000000D+00 E= 4.927157D+00
MO Center= 1.8D+00, -1.3D+00, -5.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.495559 3 C s 246 -2.391735 9 O s
160 -2.183978 6 C px 217 2.188148 8 N s
130 -2.157238 5 C s 218 2.084966 8 N px
189 1.509214 7 C px 159 -1.460289 6 C s
184 1.384433 7 C s 156 1.253368 6 C px
Vector 310 Occ=0.000000D+00 E= 4.949248D+00
MO Center= 1.3D+00, -1.2D+00, -3.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.997921 3 C s 101 3.158622 4 C s
130 -2.378342 5 C s 275 -2.171254 10 O s
43 -2.116698 2 C s 132 -1.897020 5 C py
45 -1.852217 2 C py 159 -1.836721 6 C s
97 1.793307 4 C s 246 1.642530 9 O s
Vector 311 Occ=0.000000D+00 E= 4.983614D+00
MO Center= -9.3D-01, -1.3D-01, 1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.163150 2 C s 54 1.787033 2 C dxy
101 -1.744693 4 C s 64 -1.583269 3 C s
73 1.471866 3 C px 102 1.477578 4 C px
190 -1.407023 7 C py 182 1.397018 7 C py
85 -1.341993 3 C dyy 37 1.312425 2 C py
Vector 312 Occ=0.000000D+00 E= 5.011952D+00
MO Center= 6.6D-01, -6.1D-01, -9.4D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -3.275225 8 N s 170 3.214573 6 C dxy
83 -2.318094 3 C dxy 199 2.088676 7 C dxy
213 1.889130 8 N s 43 1.782928 2 C s
246 1.741341 9 O s 112 -1.716740 4 C dxy
157 1.708798 6 C py 275 1.630710 10 O s
Vector 313 Occ=0.000000D+00 E= 5.022018D+00
MO Center= -8.1D-02, 7.4D-01, 3.2D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.496247 3 C s 83 2.410942 3 C dxy
112 2.355208 4 C dxy 130 -2.022527 5 C s
184 -1.996067 7 C s 102 1.937792 4 C px
73 1.753230 3 C px 341 -1.723284 14 H s
331 1.702513 13 H s 132 -1.678812 5 C py
Vector 314 Occ=0.000000D+00 E= 5.145563D+00
MO Center= -1.0D-01, 6.3D-01, 1.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -3.160547 5 C dxy 170 3.119162 6 C dxy
124 2.991302 5 C py 213 -2.617343 8 N s
199 2.462004 7 C dxy 184 2.409404 7 C s
37 -2.319403 2 C py 54 -2.305693 2 C dxy
155 -2.300939 6 C s 126 2.282868 5 C s
Vector 315 Occ=0.000000D+00 E= 5.179166D+00
MO Center= 3.6D-01, -9.5D-01, -6.4D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.621069 8 N s 126 -4.975816 5 C s
184 -4.290212 7 C s 155 3.809392 6 C s
169 -3.538458 6 C dxx 151 -3.401164 6 C s
217 -3.413165 8 N s 157 3.327052 6 C py
97 3.109874 4 C s 170 -2.978785 6 C dxy
Vector 316 Occ=0.000000D+00 E= 5.353205D+00
MO Center= 1.1D+00, -1.9D+00, -2.2D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 -3.653568 6 C py 126 3.415118 5 C s
228 3.239740 8 N dxy 213 -3.002196 8 N s
155 -2.960366 6 C s 184 2.810169 7 C s
215 -2.762995 8 N py 156 1.956912 6 C px
127 -1.775469 5 C px 151 1.657854 6 C s
Vector 317 Occ=0.000000D+00 E= 5.399355D+00
MO Center= 8.1D-01, -1.7D+00, -9.3D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 2.877096 6 C dxy 184 -2.486426 7 C s
169 -2.264669 6 C dxx 101 -2.194701 4 C s
43 1.908540 2 C s 230 1.877671 8 N dyy
180 1.831156 7 C s 227 -1.753121 8 N dxx
228 1.746474 8 N dxy 127 1.730697 5 C px
Vector 318 Occ=0.000000D+00 E= 5.589221D+00
MO Center= -2.0D+00, 8.4D-01, 2.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.563774 7 C s 40 -2.166183 2 C px
53 -1.955681 2 C dxx 199 1.628329 7 C dxy
83 -1.576073 3 C dxy 8 1.512769 1 O py
39 -1.305288 2 C s 331 -1.265255 13 H s
68 1.200563 3 C s 186 1.121987 7 C py
Vector 319 Occ=0.000000D+00 E= 5.662415D+00
MO Center= 1.2D+00, 8.3D-01, -1.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.817194 6 C s 184 -5.853120 7 C s
126 -4.347211 5 C s 157 3.897181 6 C py
127 3.729893 5 C px 97 3.521733 4 C s
39 3.201010 2 C s 186 -3.134164 7 C py
68 -2.934739 3 C s 170 -2.618432 6 C dxy
Vector 320 Occ=0.000000D+00 E= 6.015374D+00
MO Center= -9.0D-01, 7.5D-01, 1.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.234241 3 C s 101 3.606332 4 C s
130 -2.842403 5 C s 43 -2.622695 2 C s
155 -2.254332 6 C s 132 -2.071994 5 C py
45 -1.919815 2 C py 127 -1.923298 5 C px
97 -1.850829 4 C s 213 -1.782353 8 N s
Vector 321 Occ=0.000000D+00 E= 6.081950D+00
MO Center= -3.2D-02, 6.0D-01, 8.0D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.217605 3 C s 97 -3.157529 4 C s
112 -3.079354 4 C dxy 83 -3.003444 3 C dxy
199 2.632613 7 C dxy 184 2.527640 7 C s
56 2.455140 2 C dyy 143 -2.358024 5 C dyy
170 2.348136 6 C dxy 155 -2.077885 6 C s
Vector 322 Occ=0.000000D+00 E= 6.108371D+00
MO Center= 1.1D+00, -1.7D+00, -1.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.739091 4 C s 170 -2.716378 6 C dxy
184 -2.526892 7 C s 143 2.449951 5 C dyy
126 -2.328074 5 C s 155 2.278111 6 C s
68 -2.064876 3 C s 39 1.994694 2 C s
213 -1.970849 8 N s 169 -1.928994 6 C dxx
Vector 323 Occ=0.000000D+00 E= 6.269760D+00
MO Center= 1.2D+00, -2.1D+00, -2.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 1.850890 8 N px 212 -1.387590 8 N pz
239 1.349362 9 O px 246 -1.324149 9 O s
275 1.296973 10 O s 258 1.257703 9 O dxz
228 -1.038265 8 N dxy 269 1.026741 10 O py
256 -0.983854 9 O dxx 214 0.963610 8 N px
Vector 324 Occ=0.000000D+00 E= 6.625086D+00
MO Center= 9.8D-01, -2.3D+00, -6.0D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 -1.246230 6 C py 184 1.210865 7 C s
213 -1.198537 8 N s 126 1.165532 5 C s
39 -1.031782 2 C s 217 -0.891613 8 N s
254 -0.871123 9 O dyz 281 -0.828242 10 O dxz
72 0.730766 3 C s 186 0.713571 7 C py
Vector 325 Occ=0.000000D+00 E= 6.661255D+00
MO Center= 1.3D+00, -2.1D+00, -3.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.552958 3 C s 130 -1.276876 5 C s
254 -1.249747 9 O dyz 156 1.135688 6 C px
126 -1.004369 5 C s 184 0.986851 7 C s
132 -0.895493 5 C py 102 0.873516 4 C px
251 -0.828485 9 O dxy 283 -0.794957 10 O dyz
Vector 326 Occ=0.000000D+00 E= 6.706075D+00
MO Center= 1.3D+00, -2.1D+00, -2.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.628040 8 N s 213 1.092724 8 N s
157 1.037699 6 C py 72 -1.032457 3 C s
155 -0.935970 6 C s 156 -0.938339 6 C px
161 0.759730 6 C py 253 -0.728058 9 O dyy
215 0.698694 8 N py 280 0.680265 10 O dxy
Vector 327 Occ=0.000000D+00 E= 6.721345D+00
MO Center= 1.1D+00, -2.2D+00, -1.3D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.432376 7 C s 39 -1.718634 2 C s
72 -1.272153 3 C s 214 -1.166636 8 N px
156 1.022675 6 C px 242 1.022571 9 O s
280 0.985098 10 O dxy 126 -0.963643 5 C s
186 0.941388 7 C py 271 -0.908546 10 O s
Vector 328 Occ=0.000000D+00 E= 6.735156D+00
MO Center= -1.2D+00, 6.7D-01, 1.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.565837 1 O dyz 312 1.146589 11 O dyz
28 -0.948719 1 O dyz 318 -0.695556 11 O dyz
72 0.444260 3 C s 217 0.383913 8 N s
57 0.346988 2 C dyz 102 0.344890 4 C px
130 -0.340166 5 C s 132 -0.314966 5 C py
Vector 329 Occ=0.000000D+00 E= 6.755649D+00
MO Center= 3.7D-01, 7.1D-01, -3.4D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
312 1.560862 11 O dyz 22 -1.172487 1 O dyz
318 -0.971506 11 O dyz 72 0.764230 3 C s
28 0.727463 1 O dyz 130 -0.563421 5 C s
144 0.495799 5 C dyz 132 -0.471699 5 C py
102 0.452822 4 C px 57 -0.396892 2 C dyz
Vector 330 Occ=0.000000D+00 E= 6.800131D+00
MO Center= -1.9D+00, 7.0D-01, 2.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.686600 1 O dxz 26 -1.115365 1 O dxz
310 -0.926182 11 O dxz 55 -0.618362 2 C dxz
316 0.611553 11 O dxz 142 0.341653 5 C dxz
184 0.283970 7 C s 13 -0.266599 1 O pz
18 0.229017 1 O dxx 23 -0.228353 1 O dzz
Vector 331 Occ=0.000000D+00 E= 6.816956D+00
MO Center= 1.2D+00, -2.0D+00, -1.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -0.950812 10 O dyz 39 0.926366 2 C s
170 -0.900681 6 C dxy 184 -0.779696 7 C s
280 -0.763092 10 O dxy 213 0.739619 8 N s
289 0.708942 10 O dyz 199 -0.624408 7 C dxy
250 -0.590890 9 O dxx 97 0.581344 4 C s
Vector 332 Occ=0.000000D+00 E= 6.821679D+00
MO Center= 1.0D+00, 4.8D-01, -1.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 1.609130 11 O dxz 316 -1.097487 11 O dxz
20 0.925112 1 O dxz 142 -0.751564 5 C dxz
26 -0.632901 1 O dxz 55 -0.418280 2 C dxz
170 0.416834 6 C dxy 173 -0.353258 6 C dyz
72 0.350871 3 C s 303 0.312140 11 O pz
Vector 333 Occ=0.000000D+00 E= 6.861552D+00
MO Center= 1.1D+00, -2.3D+00, -1.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -2.303717 6 C px 126 2.239937 5 C s
184 -1.994608 7 C s 128 -1.528920 5 C py
157 -1.488143 6 C py 185 -1.157896 7 C px
72 1.053817 3 C s 101 1.049605 4 C s
214 0.900788 8 N px 43 -0.701834 2 C s
Vector 334 Occ=0.000000D+00 E= 6.907899D+00
MO Center= 1.2D+00, -2.2D+00, -2.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.615770 7 C s 156 1.149763 6 C px
251 -1.025848 9 O dxy 281 -0.854842 10 O dxz
39 -0.743895 2 C s 254 0.709409 9 O dyz
257 0.708948 9 O dxy 128 0.682983 5 C py
185 0.668967 7 C px 287 0.571533 10 O dxz
Vector 335 Occ=0.000000D+00 E= 7.053043D+00
MO Center= 1.2D+00, -2.2D+00, -1.9D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.613222 8 N s 157 2.036064 6 C py
215 1.836947 8 N py 126 -1.161329 5 C s
184 -1.149608 7 C s 251 -1.143719 9 O dxy
257 1.073205 9 O dxy 186 -1.036268 7 C py
39 1.011857 2 C s 156 -0.947948 6 C px
Vector 336 Occ=0.000000D+00 E= 7.104794D+00
MO Center= -1.6D+00, 7.0D-01, 2.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.121593 1 O s 101 -2.708588 4 C s
72 -2.560943 3 C s 300 2.083024 11 O s
54 1.916385 2 C dxy 43 1.841633 2 C s
12 1.686979 1 O py 184 -1.666913 7 C s
130 1.499684 5 C s 321 -1.380396 12 H s
Vector 337 Occ=0.000000D+00 E= 7.160315D+00
MO Center= 7.7D-01, 6.8D-01, -9.5D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.394257 11 O s 155 -3.522604 6 C s
72 -3.112498 3 C s 184 2.763802 7 C s
10 -2.389212 1 O s 141 -2.188634 5 C dxy
130 2.050411 5 C s 132 2.051470 5 C py
302 2.004401 11 O py 98 1.818268 4 C px
Vector 338 Occ=0.000000D+00 E= 7.239766D+00
MO Center= -1.2D+00, 4.0D-01, 1.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.666885 1 O s 300 3.515403 11 O s
72 -3.408185 3 C s 130 2.393105 5 C s
40 2.339693 2 C px 101 -2.327774 4 C s
213 -2.182074 8 N s 127 -1.929303 5 C px
35 -1.909384 2 C s 132 1.784371 5 C py
Vector 339 Occ=0.000000D+00 E= 7.248707D+00
MO Center= 1.1D+00, -2.1D+00, -1.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -3.995294 10 O s 242 3.852574 9 O s
214 -2.795173 8 N px 216 1.914935 8 N pz
126 -1.812414 5 C s 273 -1.499843 10 O py
300 -1.394122 11 O s 215 -1.348400 8 N py
243 -1.305302 9 O px 156 1.136580 6 C px
Vector 340 Occ=0.000000D+00 E= 7.254406D+00
MO Center= 2.2D-01, 4.5D-01, -3.8D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 -4.482912 11 O s 10 4.257525 1 O s
68 -3.878392 3 C s 97 3.833999 4 C s
155 3.681141 6 C s 184 -3.571871 7 C s
39 2.391485 2 C s 35 -2.225455 2 C s
122 2.074362 5 C s 126 -2.076021 5 C s
Vector 341 Occ=0.000000D+00 E= 7.277556D+00
MO Center= 1.3D+00, -1.5D+00, -1.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.415605 11 O s 127 -3.789961 5 C px
97 -3.507468 4 C s 126 3.396200 5 C s
184 3.321813 7 C s 157 -3.149393 6 C py
217 -3.020851 8 N s 271 -2.897505 10 O s
242 -2.657844 9 O s 215 -2.430138 8 N py
Vector 342 Occ=0.000000D+00 E= 7.357979D+00
MO Center= -1.8D+00, 7.0D-01, 2.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.172741 1 O px 40 1.931191 2 C px
68 -1.890477 3 C s 127 -1.809956 5 C px
53 -1.687433 2 C dxx 10 1.551986 1 O s
43 -1.520025 2 C s 101 1.475845 4 C s
14 1.416632 1 O s 126 1.404537 5 C s
Vector 343 Occ=0.000000D+00 E= 7.375858D+00
MO Center= 1.0D+00, 5.7D-01, -1.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.249452 4 C s 68 -2.534724 3 C s
72 -2.528186 3 C s 127 2.259974 5 C px
130 2.134102 5 C s 43 -2.106347 2 C s
102 -2.080445 4 C px 301 2.085589 11 O px
184 -1.997727 7 C s 73 -1.787526 3 C px
Vector 344 Occ=0.000000D+00 E= 8.475508D+00
MO Center= -4.9D-01, 1.1D+00, 7.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.841093 3 C s 39 3.378665 2 C s
93 3.299146 4 C s 180 2.933768 7 C s
122 2.646432 5 C s 35 2.451402 2 C s
217 -2.452579 8 N s 97 2.398081 4 C s
126 2.381386 5 C s 155 2.366179 6 C s
Vector 345 Occ=0.000000D+00 E= 8.582477D+00
MO Center= -4.3D-01, 7.8D-01, 7.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.191262 2 C s 126 -4.063122 5 C s
93 -3.523728 4 C s 180 3.504406 7 C s
35 3.339504 2 C s 122 -3.222133 5 C s
52 -1.755501 2 C dzz 47 -1.744330 2 C dxx
140 1.751295 5 C dxx 50 -1.723355 2 C dyy
Vector 346 Occ=0.000000D+00 E= 8.588588D+00
MO Center= -2.9D-01, 5.6D-01, 4.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.086413 6 C s 155 3.904279 6 C s
64 -3.574834 3 C s 217 -2.922774 8 N s
180 2.839384 7 C s 68 -2.672391 3 C s
122 2.195772 5 C s 168 -2.004934 6 C dzz
163 -1.981291 6 C dxx 166 -1.982964 6 C dyy
Vector 347 Occ=0.000000D+00 E= 8.788233D+00
MO Center= -4.2D-01, 7.4D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.399377 5 C s 39 5.614293 2 C s
155 -4.550884 6 C s 68 -3.599824 3 C s
35 3.177658 2 C s 122 2.905462 5 C s
151 -2.273606 6 C s 97 -2.203321 4 C s
53 -2.179722 2 C dxx 64 -2.118937 3 C s
Vector 348 Occ=0.000000D+00 E= 8.805891D+00
MO Center= -4.1D-01, 8.6D-01, 6.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.684574 4 C s 184 5.355560 7 C s
68 -4.551728 3 C s 155 -4.075691 6 C s
180 3.134070 7 C s 93 3.091312 4 C s
43 2.625354 2 C s 64 -2.511149 3 C s
101 -2.359119 4 C s 151 -2.334217 6 C s
Vector 349 Occ=0.000000D+00 E= 8.929121D+00
MO Center= -4.6D-01, 6.9D-01, 7.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.714355 7 C s 39 7.546791 2 C s
155 7.521291 6 C s 126 -7.288366 5 C s
97 7.199451 4 C s 68 -7.052245 3 C s
180 -2.213945 7 C s 151 1.964206 6 C s
93 1.883683 4 C s 64 -1.850974 3 C s
Vector 350 Occ=0.000000D+00 E= 1.258624D+01
MO Center= 9.2D-01, -1.7D+00, -1.5D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.948754 8 N s 209 6.850217 8 N s
226 -3.236682 8 N dzz 221 -3.217439 8 N dxx
224 -3.229069 8 N dyy 227 -2.650132 8 N dxx
230 -2.622777 8 N dyy 232 -2.608159 8 N dzz
205 -1.849413 8 N s 217 -1.246362 8 N s
Vector 351 Occ=0.000000D+00 E= 1.759824D+01
MO Center= -2.0D+00, 1.2D-01, 2.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.559162 1 O s 10 5.824847 1 O s
18 -2.860487 1 O dxx 21 -2.846985 1 O dyy
23 -2.859071 1 O dzz 14 -2.595801 1 O s
267 -2.531538 10 O s 24 -2.412591 1 O dxx
29 -2.409603 1 O dzz 27 -2.387893 1 O dyy
Vector 352 Occ=0.000000D+00 E= 1.763326D+01
MO Center= 2.3D-01, -1.2D+00, -8.6D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.627717 8 N s 238 4.553790 9 O s
242 4.333349 9 O s 267 4.103005 10 O s
6 3.832560 1 O s 271 3.814052 10 O s
10 3.520837 1 O s 246 -3.506073 9 O s
72 3.463979 3 C s 275 -3.005822 10 O s
Vector 353 Occ=0.000000D+00 E= 1.765943D+01
MO Center= 2.1D+00, 2.7D-01, -2.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 6.903788 11 O s 300 6.715752 11 O s
217 4.259846 8 N s 126 3.622886 5 C s
155 -3.173025 6 C s 308 -3.055045 11 O dxx
313 -3.049409 11 O dzz 311 -3.029434 11 O dyy
97 -2.748222 4 C s 314 -2.611864 11 O dxx
Vector 354 Occ=0.000000D+00 E= 1.783031D+01
MO Center= 1.2D+00, -2.2D+00, -2.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.656445 9 O s 275 -6.626585 10 O s
242 -5.802604 9 O s 271 5.781663 10 O s
238 -5.250059 9 O s 267 5.212471 10 O s
218 -3.692515 8 N px 220 2.695967 8 N pz
250 2.357497 9 O dxx 253 2.350141 9 O dyy
Vector 355 Occ=0.000000D+00 E= 3.454952D+01
MO Center= -4.4D-01, 1.1D+00, 7.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.560596 4 C s 39 4.106183 2 C s
64 3.455112 3 C s 155 3.435287 6 C s
93 3.307606 4 C s 180 2.906789 7 C s
101 -2.815761 4 C s 43 2.672094 2 C s
217 -2.601368 8 N s 89 -2.521416 4 C s
Vector 356 Occ=0.000000D+00 E= 3.548471D+01
MO Center= -8.7D-01, 1.2D+00, 1.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.813079 3 C s 184 -5.589259 7 C s
97 -4.840391 4 C s 64 4.029627 3 C s
155 3.554088 6 C s 60 -3.352287 3 C s
43 -2.938065 2 C s 85 -2.807880 3 C dyy
180 -2.821422 7 C s 176 2.504749 7 C s
Vector 357 Occ=0.000000D+00 E= 3.564010D+01
MO Center= -7.2D-01, 1.2D+00, 1.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.991846 2 C s 97 -4.262187 4 C s
126 4.102273 5 C s 35 3.610147 2 C s
93 -3.290763 4 C s 31 -3.150763 2 C s
68 -2.995144 3 C s 53 -2.635281 2 C dxx
89 2.539806 4 C s 184 -2.310623 7 C s
Vector 358 Occ=0.000000D+00 E= 3.571447D+01
MO Center= 1.2D-01, 4.2D-01, -8.9D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.567704 5 C s 155 -5.382448 6 C s
180 -4.132953 7 C s 122 3.560869 5 C s
118 -3.083583 5 C s 93 2.790477 4 C s
176 2.606106 7 C s 143 -2.497605 5 C dyy
140 -2.436880 5 C dxx 145 -2.106535 5 C dzz
Vector 359 Occ=0.000000D+00 E= 3.588344D+01
MO Center= -2.5D-01, 2.1D-01, 3.6D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.301284 6 C s 39 -4.530862 2 C s
151 4.544957 6 C s 35 -3.336246 2 C s
147 -3.348849 6 C s 122 2.978526 5 C s
217 -2.894144 8 N s 172 -2.643652 6 C dyy
31 2.448629 2 C s 169 -2.186060 6 C dxx
Vector 360 Occ=0.000000D+00 E= 3.629606D+01
MO Center= -3.2D-01, 5.4D-01, 5.3D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.708720 6 C s 126 4.462633 5 C s
184 4.470229 7 C s 39 -3.731147 2 C s
97 -3.377505 4 C s 180 3.303220 7 C s
151 -3.165086 6 C s 122 2.920927 5 C s
68 2.850780 3 C s 93 -2.785465 4 C s
Vector 361 Occ=0.000000D+00 E= 5.061031D+01
MO Center= 9.2D-01, -1.7D+00, -1.5D-01, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.905762 8 N s 209 5.543778 8 N s
205 -4.501863 8 N s 230 -2.745988 8 N dyy
227 -2.715885 8 N dxx 232 -2.680470 8 N dzz
204 2.647922 8 N s 226 -2.656000 8 N dzz
221 -2.627622 8 N dxx 224 -2.631802 8 N dyy
Vector 362 Occ=0.000000D+00 E= 6.698081D+01
MO Center= 1.7D-01, -1.6D+00, -2.4D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.533781 8 N s 271 4.478551 10 O s
242 4.235911 9 O s 275 -3.681372 10 O s
246 -3.597640 9 O s 267 3.353106 10 O s
10 -3.222643 1 O s 238 3.107643 9 O s
72 2.907859 3 C s 263 -2.794801 10 O s
Vector 363 Occ=0.000000D+00 E= 6.713329D+01
MO Center= -1.8D+00, 3.3D-02, 2.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.852763 1 O s 217 4.883641 8 N s
6 4.450919 1 O s 2 -3.687996 1 O s
72 3.038644 3 C s 242 2.834782 9 O s
14 -2.814648 1 O s 246 -2.800773 9 O s
39 2.576432 2 C s 43 2.551152 2 C s
Vector 364 Occ=0.000000D+00 E= 6.736211D+01
MO Center= 2.0D+00, 7.5D-01, -2.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.456096 11 O s 296 5.028565 11 O s
126 4.539989 5 C s 292 -4.253179 11 O s
155 -3.993164 6 C s 97 -3.778259 4 C s
127 -3.187262 5 C px 68 3.115517 3 C s
184 2.922123 7 C s 304 -2.860781 11 O s
Vector 365 Occ=0.000000D+00 E= 6.773761D+01
MO Center= 1.1D+00, -2.3D+00, -1.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -7.578587 10 O s 246 7.454875 9 O s
271 6.073404 10 O s 242 -5.996653 9 O s
218 -4.217419 8 N px 267 3.656950 10 O s
238 -3.609194 9 O s 263 -3.140667 10 O s
234 3.100365 9 O s 220 3.083012 8 N pz
center of mass
--------------
x = 0.04149300 y = -0.10302443 z = -0.00548846
moments of inertia (a.u.)
------------------
1379.965587944301 452.613984792075 262.426276014575
452.613984792075 1615.437382303190 -54.649634047033
262.426276014575 -54.649634047033 2854.360522037849
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 -0.711908 -0.416599 -0.416599 0.121289
1 0 1 0 2.652830 1.662482 1.662482 -0.672133
1 0 0 1 0.161471 -0.014793 -0.014793 0.191057
2 2 0 0 -44.113623 -431.040488 -431.040488 817.967353
2 1 1 0 2.274805 115.710832 115.710832 -229.146859
2 1 0 1 0.862111 68.986403 68.986403 -137.110695
2 0 2 0 -43.958172 -371.578021 -371.578021 699.197871
2 0 1 1 0.446062 -13.912361 -13.912361 28.270784
2 0 0 2 -48.463704 -42.258013 -42.258013 36.052321
Line search:
step= 1.00 grad=-2.4D-07 hess= 1.1D-07 energy= -586.756001 mode=accept
new step= 1.00 predicted energy= -586.756001
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 13
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -3.17049240 0.72381808 0.44431160
2 C 6.0000 -1.81157165 0.78436202 0.26096266
3 C 6.0000 -1.10242013 1.99002555 0.16782049
4 C 6.0000 0.27650775 1.97883884 -0.01992944
5 C 6.0000 0.99546894 0.77990975 -0.13581508
6 C 6.0000 0.26269830 -0.42233646 -0.04037618
7 C 6.0000 -1.11770072 -0.41878953 0.16851155
8 N 7.0000 0.91530308 -1.74014623 -0.14826904
9 O 8.0000 1.96447693 -1.81252884 -0.79432147
10 O 8.0000 0.35129722 -2.69520525 0.40427210
11 O 8.0000 2.34788057 0.76666503 -0.29506551
12 H 1.0000 -3.52389341 1.62653645 0.49174877
13 H 1.0000 -1.62722691 2.94462078 0.24530735
14 H 1.0000 0.81865715 2.92529227 -0.07849516
15 H 1.0000 -1.63779019 -1.37019354 0.25677001
16 H 1.0000 2.66412168 1.68503708 -0.25696265
Atomic Mass
-----------
O 15.994910
C 12.000000
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 596.7892094258
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.1212889345 -0.6721328454 0.1910566006
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 369
number of shells: 151
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 18.0 434
C 0.70 49 15.0 434
N 0.65 49 16.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 764
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.73487E-07
Largest S eigenvalue : 8.23405E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
6.73D-07 1.75D-06 6.03D-06 8.23D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Time after variat. SCF: 4694.8
Time prior to 1st pass: 4694.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250574
Stack Space remaining (MW): 62.26 62256852
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -586.7560014387 -1.18D+03 3.81D-06 2.89D-07 4724.3
d= 0,ls=0.0,diis 2 -586.7560011352 3.03D-07 3.18D-06 3.15D-06 4753.7
Total DFT energy = -586.756001135180
One electron energy = -1984.775304831894
Coulomb energy = 876.181684536002
Exchange-Corr. energy = -74.951590265091
Nuclear repulsion energy = 596.789209425802
Numeric. integr. density = 79.999992618977
Total iterative time = 59.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.881144D+01
MO Center= 2.3D+00, 7.7D-01, -3.0D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.553295 11 O s 292 0.461799 11 O s
300 0.047609 11 O s 126 0.029647 5 C s
155 -0.026639 6 C s
Vector 2 Occ=2.000000D+00 E=-1.880715D+01
MO Center= -3.2D+00, 7.2D-01, 4.4D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.553288 1 O s 2 0.461856 1 O s
10 0.043438 1 O s
Vector 3 Occ=2.000000D+00 E=-1.878130D+01
MO Center= 2.0D+00, -1.8D+00, -7.9D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.553242 9 O s 234 0.461877 9 O s
246 -0.056275 9 O s 242 0.048609 9 O s
217 0.038791 8 N s
Vector 4 Occ=2.000000D+00 E=-1.878046D+01
MO Center= 3.5D-01, -2.7D+00, 4.0D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.553245 10 O s 263 0.461874 10 O s
275 -0.055575 10 O s 271 0.048400 10 O s
217 0.038248 8 N s 72 0.032214 3 C s
Vector 5 Occ=2.000000D+00 E=-1.420902D+01
MO Center= 9.2D-01, -1.7D+00, -1.5D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.559856 8 N s 205 0.455966 8 N s
213 0.054392 8 N s 209 0.027172 8 N s
Vector 6 Occ=2.000000D+00 E=-9.985048D+00
MO Center= 1.0D+00, 7.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565885 5 C s 118 0.450591 5 C s
126 0.056687 5 C s 122 0.041001 5 C s
Vector 7 Occ=2.000000D+00 E=-9.974089D+00
MO Center= -1.8D+00, 7.8D-01, 2.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565873 2 C s 31 0.450625 2 C s
39 0.070960 2 C s 35 0.037221 2 C s
53 -0.025403 2 C dxx
Vector 8 Occ=2.000000D+00 E=-9.959837D+00
MO Center= 2.6D-01, -4.2D-01, -4.0D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565846 6 C s 147 0.450452 6 C s
155 0.061869 6 C s 151 0.037793 6 C s
217 -0.030447 8 N s 172 -0.025768 6 C dyy
Vector 9 Occ=2.000000D+00 E=-9.926537D+00
MO Center= -1.1D+00, 2.0D+00, 1.6D-01, r^2= 6.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.560645 3 C s 60 0.446608 3 C s
88 0.075902 4 C s 89 0.060564 4 C s
68 0.043598 3 C s 64 0.043277 3 C s
155 0.028850 6 C s
Vector 10 Occ=2.000000D+00 E=-9.925046D+00
MO Center= 2.5D-01, 2.0D+00, -1.7D-02, r^2= 6.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.560656 4 C s 89 0.446602 4 C s
59 -0.075995 3 C s 60 -0.060434 3 C s
97 0.047507 4 C s 93 0.040705 4 C s
184 0.030586 7 C s
Vector 11 Occ=2.000000D+00 E=-9.917896D+00
MO Center= -1.1D+00, -4.2D-01, 1.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565769 7 C s 176 0.450544 7 C s
180 0.046372 7 C s 101 -0.038249 4 C s
43 0.035488 2 C s 97 0.035491 4 C s
184 0.030982 7 C s
Vector 12 Occ=2.000000D+00 E=-1.127455D+00
MO Center= 1.0D+00, -2.0D+00, -1.8D-01, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.397823 8 N s 238 0.265812 9 O s
267 0.259377 10 O s 242 0.147593 9 O s
271 0.144765 10 O s 213 0.142432 8 N s
205 -0.139155 8 N s 204 -0.093440 8 N s
234 -0.090618 9 O s 217 0.088356 8 N s
Vector 13 Occ=2.000000D+00 E=-1.004990D+00
MO Center= 2.1D+00, 8.8D-01, -2.5D-01, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.498915 11 O s 300 0.335773 11 O s
292 -0.168469 11 O s 126 0.159410 5 C s
122 0.145140 5 C s 155 -0.116936 6 C s
291 -0.110470 11 O s 127 -0.092510 5 C px
97 -0.087377 4 C s 360 0.085834 16 H s
Vector 14 Occ=2.000000D+00 E=-9.973295D-01
MO Center= -2.9D+00, 8.7D-01, 4.1D-01, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.504693 1 O s 10 0.331559 1 O s
2 -0.169977 1 O s 35 0.144987 2 C s
39 0.117610 2 C s 1 -0.111497 1 O s
320 0.087415 12 H s 184 -0.080073 7 C s
36 -0.072666 2 C px 68 -0.068226 3 C s
Vector 15 Occ=2.000000D+00 E=-9.643420D-01
MO Center= 1.1D+00, -2.0D+00, -1.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.355290 9 O s 267 -0.355998 10 O s
271 -0.236866 10 O s 242 0.234270 9 O s
210 0.156493 8 N px 234 -0.119543 9 O s
263 0.119946 10 O s 212 -0.115457 8 N pz
206 0.109471 8 N px 211 0.083071 8 N py
Vector 16 Occ=2.000000D+00 E=-8.151459D-01
MO Center= -2.2D-01, 4.5D-01, 3.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.263725 6 C s 180 0.206681 7 C s
93 0.179554 4 C s 122 0.178013 5 C s
64 0.176838 3 C s 35 0.158672 2 C s
296 -0.105204 11 O s 147 -0.095102 6 C s
6 -0.090579 1 O s 184 0.080601 7 C s
Vector 17 Occ=2.000000D+00 E=-7.430066D-01
MO Center= -4.0D-02, 3.2D-01, 8.5D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.259716 6 C s 64 0.246175 3 C s
93 0.222602 4 C s 211 -0.132547 8 N py
209 -0.128725 8 N s 267 0.123037 10 O s
35 0.119942 2 C s 238 0.115665 9 O s
217 0.113667 8 N s 271 0.097846 10 O s
Vector 18 Occ=2.000000D+00 E=-7.015816D-01
MO Center= -5.8D-01, 6.6D-01, 9.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.266045 2 C s 180 0.254981 7 C s
122 -0.241005 5 C s 93 -0.205303 4 C s
296 0.113983 11 O s 6 -0.110449 1 O s
184 0.101150 7 C s 176 -0.094357 7 C s
31 -0.091453 2 C s 43 -0.084503 2 C s
Vector 19 Occ=2.000000D+00 E=-6.472219D-01
MO Center= 1.3D-02, 2.1D-01, 2.5D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.262722 3 C s 122 -0.217101 5 C s
209 0.216011 8 N s 180 -0.154855 7 C s
267 -0.145569 10 O s 238 -0.141600 9 O s
153 -0.133197 6 C py 213 0.128972 8 N s
271 -0.128614 10 O s 211 0.127540 8 N py
Vector 20 Occ=2.000000D+00 E=-5.985545D-01
MO Center= 2.9D-01, 8.4D-01, -1.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.221317 4 C s 180 0.181705 7 C s
35 -0.173216 2 C s 122 -0.148456 5 C s
97 0.128746 4 C s 297 0.124062 11 O px
298 0.123036 11 O py 124 0.119486 5 C py
152 -0.106452 6 C px 361 0.100494 16 H s
Vector 21 Occ=2.000000D+00 E=-5.740492D-01
MO Center= -1.2D+00, 4.7D-01, 1.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.176947 8 N s 7 0.175374 1 O px
8 -0.137191 1 O py 151 -0.137121 6 C s
35 0.132825 2 C s 11 0.123008 1 O px
321 -0.122670 12 H s 3 0.120183 1 O px
93 0.119038 4 C s 238 -0.119099 9 O s
Vector 22 Occ=2.000000D+00 E=-5.274691D-01
MO Center= 5.6D-01, 5.4D-01, -7.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.226230 3 C s 130 -0.168955 5 C s
102 0.159113 4 C px 297 -0.159209 11 O px
123 0.150648 5 C px 184 0.137249 7 C s
298 -0.137061 11 O py 132 -0.124000 5 C py
180 0.120929 7 C s 209 -0.116780 8 N s
Vector 23 Occ=2.000000D+00 E=-5.080515D-01
MO Center= 1.3D-01, -5.7D-01, 8.4D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -0.200982 10 O s 267 -0.193409 10 O s
209 0.191576 8 N s 242 -0.165595 9 O s
238 -0.163912 9 O s 151 -0.155461 6 C s
297 -0.143138 11 O px 7 -0.140615 1 O px
101 -0.132664 4 C s 180 0.121938 7 C s
Vector 24 Occ=2.000000D+00 E=-4.870726D-01
MO Center= 3.4D-01, -3.3D-01, -8.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.193230 4 C s 212 0.166711 8 N pz
210 0.163945 8 N px 72 0.160568 3 C s
43 -0.142020 2 C s 241 0.129082 9 O pz
124 -0.120941 5 C py 65 0.116496 3 C px
94 -0.114122 4 C px 37 -0.111091 2 C py
Vector 25 Occ=2.000000D+00 E=-4.748980D-01
MO Center= 4.8D-01, -7.5D-01, -8.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.220174 8 N pz 72 0.179525 3 C s
208 0.143693 8 N pz 211 0.142993 8 N py
239 0.141624 9 O px 270 0.136330 10 O pz
216 0.134366 8 N pz 130 -0.126478 5 C s
242 0.118006 9 O s 238 0.116163 9 O s
Vector 26 Occ=2.000000D+00 E=-4.638892D-01
MO Center= -3.1D-01, -5.5D-01, 1.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 0.194048 10 O s 267 0.174174 10 O s
211 0.142664 8 N py 212 -0.137705 8 N pz
269 -0.123784 10 O py 36 0.116539 2 C px
7 -0.113165 1 O px 331 -0.113479 13 H s
268 -0.108864 10 O px 43 0.103480 2 C s
Vector 27 Occ=2.000000D+00 E=-4.523481D-01
MO Center= 6.0D-01, -9.2D-01, -1.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -0.215661 9 O s 210 0.204360 8 N px
238 -0.178354 9 O s 271 0.172096 10 O s
239 -0.150153 9 O px 269 -0.146332 10 O py
267 0.140548 10 O s 206 0.133313 8 N px
241 0.129052 9 O pz 65 -0.109907 3 C px
Vector 28 Occ=2.000000D+00 E=-4.186064D-01
MO Center= -2.1D-01, 1.1D+00, 5.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.209071 4 C py 341 0.191925 14 H s
91 0.146289 4 C py 340 0.144747 14 H s
182 0.142868 7 C py 351 -0.134470 15 H s
64 -0.115221 3 C s 122 -0.114270 5 C s
35 0.110996 2 C s 151 0.110871 6 C s
Vector 29 Occ=2.000000D+00 E=-4.036394D-01
MO Center= -5.1D-01, 5.2D-01, 5.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.180317 7 C px 152 0.165620 6 C px
177 -0.129151 7 C px 37 -0.123517 2 C py
331 0.120338 13 H s 7 -0.116248 1 O px
148 0.115893 6 C px 66 0.114040 3 C py
65 -0.097095 3 C px 122 0.094620 5 C s
Vector 30 Occ=2.000000D+00 E=-3.994299D-01
MO Center= -1.6D-01, 6.9D-01, 3.1D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.172849 5 C pz 299 0.172826 11 O pz
38 0.154684 2 C pz 9 0.147143 1 O pz
303 0.144961 11 O pz 13 0.124501 1 O pz
295 0.117424 11 O pz 96 0.114404 4 C pz
67 0.109961 3 C pz 121 0.109868 5 C pz
Vector 31 Occ=2.000000D+00 E=-3.871838D-01
MO Center= -7.8D-01, 3.8D-01, 1.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.189492 1 O py 10 -0.170294 1 O s
351 0.154814 15 H s 297 0.144377 11 O px
12 0.140268 1 O py 6 -0.134470 1 O s
298 -0.134970 11 O py 4 0.132253 1 O py
182 -0.129175 7 C py 186 -0.129306 7 C py
Vector 32 Occ=2.000000D+00 E=-3.713836D-01
MO Center= -5.8D-01, 7.7D-01, 9.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.238882 1 O pz 299 -0.229109 11 O pz
13 0.205362 1 O pz 303 -0.195214 11 O pz
38 0.171920 2 C pz 5 0.162719 1 O pz
295 -0.155982 11 O pz 125 -0.150263 5 C pz
34 0.110866 2 C pz 121 -0.097378 5 C pz
Vector 33 Occ=2.000000D+00 E=-3.464221D-01
MO Center= 5.5D-01, 9.3D-01, -5.8D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 0.231386 11 O py 101 -0.191802 4 C s
300 -0.177266 11 O s 302 0.175995 11 O py
72 -0.160438 3 C s 294 0.160962 11 O py
297 -0.158959 11 O px 94 -0.153007 4 C px
8 0.144802 1 O py 65 0.145517 3 C px
Vector 34 Occ=2.000000D+00 E=-3.379430D-01
MO Center= -1.4D+00, 8.4D-01, 2.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.185339 1 O py 72 -0.175426 3 C s
37 -0.169526 2 C py 10 -0.159252 1 O s
41 -0.155125 2 C py 66 0.155541 3 C py
12 0.143819 1 O py 182 0.136683 7 C py
4 0.129745 1 O py 130 0.128463 5 C s
Vector 35 Occ=2.000000D+00 E=-2.985291D-01
MO Center= -3.7D-01, 6.7D-01, 5.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.243484 1 O pz 299 0.240772 11 O pz
13 0.215956 1 O pz 303 0.212346 11 O pz
5 0.166089 1 O pz 295 0.164106 11 O pz
154 -0.135493 6 C pz 96 -0.120416 4 C pz
183 -0.118902 7 C pz 67 -0.117308 3 C pz
Vector 36 Occ=2.000000D+00 E=-2.752763D-01
MO Center= 1.1D+00, -2.1D+00, -2.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.305424 3 C s 241 0.264054 9 O pz
270 -0.261823 10 O pz 130 -0.245926 5 C s
217 0.237018 8 N s 245 0.230367 9 O pz
274 -0.229756 10 O pz 237 0.180392 9 O pz
266 -0.179262 10 O pz 239 0.174874 9 O px
Vector 37 Occ=2.000000D+00 E=-2.695469D-01
MO Center= -1.9D-01, 1.1D-01, 1.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.189530 3 C pz 154 -0.188706 6 C pz
96 0.185255 4 C pz 268 0.183304 10 O px
272 0.163479 10 O px 183 -0.157025 7 C pz
71 0.147284 3 C pz 158 -0.147341 6 C pz
100 0.144856 4 C pz 264 0.127276 10 O px
Vector 38 Occ=2.000000D+00 E=-2.589742D-01
MO Center= 9.7D-01, -1.8D+00, -1.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.264444 9 O py 269 0.239236 10 O py
244 0.237921 9 O py 273 0.206857 10 O py
217 -0.196428 8 N s 236 0.184966 9 O py
265 0.169291 10 O py 268 -0.125441 10 O px
272 -0.122965 10 O px 153 0.120303 6 C py
Vector 39 Occ=2.000000D+00 E=-2.378608D-01
MO Center= 1.0D+00, -1.8D+00, -2.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.309180 9 O py 244 0.283749 9 O py
268 0.219125 10 O px 236 0.212808 9 O py
272 0.190848 10 O px 264 0.152541 10 O px
270 -0.149081 10 O pz 273 -0.131089 10 O py
274 -0.126967 10 O pz 269 -0.121735 10 O py
Vector 40 Occ=2.000000D+00 E=-2.106185D-01
MO Center= -4.6D-01, 7.0D-01, 6.8D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.206035 1 O pz 299 -0.195642 11 O pz
13 0.193878 1 O pz 38 -0.184165 2 C pz
303 -0.184456 11 O pz 125 0.179976 5 C pz
42 -0.166202 2 C pz 129 0.162853 5 C pz
5 0.140886 1 O pz 183 -0.138999 7 C pz
Vector 41 Occ=0.000000D+00 E=-1.212208D-01
MO Center= 6.0D-01, -1.1D+00, -1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.311976 3 C s 216 -0.255089 8 N pz
212 -0.240371 8 N pz 130 -0.207875 5 C s
245 0.205244 9 O pz 274 0.197045 10 O pz
241 0.194863 9 O pz 270 0.184484 10 O pz
71 -0.166907 3 C pz 214 -0.162281 8 N px
Vector 42 Occ=0.000000D+00 E=-6.299651D-02
MO Center= -5.5D-02, 5.5D-01, 1.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.445442 4 C pz 100 0.330654 4 C pz
162 -0.325797 6 C pz 191 0.315119 7 C pz
75 -0.295783 3 C pz 187 0.279239 7 C pz
96 0.238601 4 C pz 220 0.228006 8 N pz
246 0.207209 9 O s 71 -0.203483 3 C pz
Vector 43 Occ=0.000000D+00 E=-4.099288D-02
MO Center= -3.2D-01, 1.8D+00, 2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.792743 2 C s 343 -0.792490 14 H s
333 -0.776896 13 H s 217 0.627982 8 N s
74 0.537367 3 C py 161 0.500641 6 C py
101 -0.458719 4 C s 103 0.453899 4 C py
45 0.445822 2 C py 188 0.414418 7 C s
Vector 44 Occ=0.000000D+00 E=-3.928522D-02
MO Center= -1.2D+00, 1.6D+00, -1.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.057993 2 C s 333 -0.932116 13 H s
343 -0.733168 14 H s 74 0.696555 3 C py
72 0.669809 3 C s 102 0.628596 4 C px
101 -0.491511 4 C s 161 0.479492 6 C py
323 -0.455516 12 H s 45 0.391826 2 C py
Vector 45 Occ=0.000000D+00 E=-3.467759D-02
MO Center= 1.1D-01, 2.3D+00, 8.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -1.692889 4 C s 43 1.663366 2 C s
72 1.355371 3 C s 103 -1.187191 4 C py
343 1.119666 14 H s 130 -1.095168 5 C s
74 0.986545 3 C py 73 0.957290 3 C px
102 0.837345 4 C px 333 -0.699513 13 H s
Vector 46 Occ=0.000000D+00 E=-9.159344D-03
MO Center= -3.3D-01, 2.7D+00, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.502868 4 C s 72 2.427442 3 C s
333 -1.771046 13 H s 343 -1.664564 14 H s
217 -1.093904 8 N s 43 -1.003929 2 C s
73 -0.940754 3 C px 323 0.849389 12 H s
102 0.799636 4 C px 363 0.794220 16 H s
Vector 47 Occ=0.000000D+00 E= 8.555897D-03
MO Center= -1.1D+00, -1.0D+00, 1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 3.564479 15 H s 43 -3.224001 2 C s
102 -3.178317 4 C px 190 3.044124 7 C py
101 2.900069 4 C s 161 -2.806245 6 C py
217 -2.564784 8 N s 132 2.129832 5 C py
45 -1.802985 2 C py 189 1.806740 7 C px
Vector 48 Occ=0.000000D+00 E= 2.168136D-02
MO Center= -9.3D-01, 5.9D-01, 1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.907728 3 C s 130 -4.178464 5 C s
333 -3.622421 13 H s 217 3.484962 8 N s
102 3.083022 4 C px 74 2.768214 3 C py
353 2.598413 15 H s 132 -2.197510 5 C py
159 -2.176430 6 C s 188 -1.856232 7 C s
Vector 49 Occ=0.000000D+00 E= 3.378877D-02
MO Center= -2.9D-01, 2.1D+00, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.917575 14 H s 103 -4.616092 4 C py
333 -3.873253 13 H s 72 3.330955 3 C s
101 -3.332112 4 C s 74 3.054949 3 C py
43 2.815948 2 C s 130 -1.971369 5 C s
363 -1.705205 16 H s 73 1.668731 3 C px
Vector 50 Occ=0.000000D+00 E= 3.818878D-02
MO Center= -5.2D-01, 1.6D+00, 3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 1.197761 9 O s 72 1.038052 3 C s
162 -0.968439 6 C pz 218 -0.859283 8 N px
220 0.833351 8 N pz 343 0.790533 14 H s
275 -0.766424 10 O s 133 0.755004 5 C pz
43 0.746697 2 C s 75 0.673189 3 C pz
Vector 51 Occ=0.000000D+00 E= 5.576649D-02
MO Center= -2.2D-01, 8.7D-01, 3.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.784682 3 C s 130 -3.417793 5 C s
159 -2.518461 6 C s 160 -2.045433 6 C px
217 2.054711 8 N s 101 1.999588 4 C s
132 -1.961460 5 C py 44 -1.793797 2 C px
188 -1.745291 7 C s 189 1.624410 7 C px
Vector 52 Occ=0.000000D+00 E= 5.797176D-02
MO Center= -3.0D-01, -2.3D-01, -2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.670502 3 C s 130 -6.165465 5 C s
159 -3.920765 6 C s 102 3.775832 4 C px
132 -3.650001 5 C py 44 -3.391146 2 C px
161 3.276505 6 C py 73 3.249726 3 C px
160 -2.998842 6 C px 333 2.861265 13 H s
Vector 53 Occ=0.000000D+00 E= 6.162477D-02
MO Center= -8.2D-01, 2.1D+00, 2.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.340767 2 C s 323 -2.063500 12 H s
130 2.036605 5 C s 102 2.017680 4 C px
343 -2.012336 14 H s 188 1.905072 7 C s
45 1.869886 2 C py 73 -1.846886 3 C px
159 1.850856 6 C s 333 -1.686396 13 H s
Vector 54 Occ=0.000000D+00 E= 6.901282D-02
MO Center= 6.4D-01, 1.1D+00, -6.1D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.917149 4 C s 43 -4.781444 2 C s
44 -3.971444 2 C px 74 -3.545606 3 C py
102 -3.418004 4 C px 363 3.256444 16 H s
353 -2.914993 15 H s 73 -2.900175 3 C px
190 -2.679073 7 C py 323 -2.520922 12 H s
Vector 55 Occ=0.000000D+00 E= 7.166340D-02
MO Center= -3.4D-01, 4.6D-01, 1.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.576502 3 C s 102 1.590531 4 C px
132 -1.486337 5 C py 130 -1.418946 5 C s
75 -1.197651 3 C pz 343 -0.825600 14 H s
101 0.812868 4 C s 133 0.796540 5 C pz
161 0.776161 6 C py 159 -0.701341 6 C s
Vector 56 Occ=0.000000D+00 E= 8.088200D-02
MO Center= -9.4D-01, 1.5D+00, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.168442 3 C s 102 9.257727 4 C px
130 -8.581148 5 C s 132 -6.361537 5 C py
73 6.241050 3 C px 43 5.731911 2 C s
343 -5.363811 14 H s 159 -3.606660 6 C s
323 2.223383 12 H s 161 2.077181 6 C py
Vector 57 Occ=0.000000D+00 E= 9.246547D-02
MO Center= -9.0D-01, 2.4D+00, 6.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 -6.189208 13 H s 101 5.942945 4 C s
73 -4.778667 3 C px 161 4.383024 6 C py
43 -4.185087 2 C s 74 3.365329 3 C py
130 3.285597 5 C s 217 3.266316 8 N s
103 2.891166 4 C py 45 -2.448390 2 C py
Vector 58 Occ=0.000000D+00 E= 9.447550D-02
MO Center= -2.5D-01, 7.4D-01, 3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.981262 2 C s 102 9.833997 4 C px
101 -9.321925 4 C s 72 8.778153 3 C s
73 8.472862 3 C px 130 -7.701297 5 C s
132 -5.145652 5 C py 343 -4.491031 14 H s
74 3.538612 3 C py 45 3.146639 2 C py
Vector 59 Occ=0.000000D+00 E= 9.822321D-02
MO Center= -6.7D-01, 7.2D-01, -1.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.742276 2 C pz 217 2.454673 8 N s
133 -2.075639 5 C pz 43 -2.065184 2 C s
191 -1.844331 7 C pz 162 1.813468 6 C pz
72 -1.784137 3 C s 101 1.719855 4 C s
102 -1.664865 4 C px 74 -1.518489 3 C py
Vector 60 Occ=0.000000D+00 E= 1.030546D-01
MO Center= 3.4D-01, 8.4D-01, -1.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.147430 4 C s 217 8.143182 8 N s
131 6.358488 5 C px 72 6.269705 3 C s
43 -5.286568 2 C s 74 -5.287296 3 C py
44 -5.236205 2 C px 159 -5.082283 6 C s
333 4.598694 13 H s 130 -4.492946 5 C s
Vector 61 Occ=0.000000D+00 E= 1.069279D-01
MO Center= -4.3D-01, -3.4D-02, 3.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.422604 3 C s 101 9.020000 4 C s
130 -7.612130 5 C s 132 -6.434713 5 C py
43 -5.192159 2 C s 45 -5.064250 2 C py
159 -4.902187 6 C s 103 -4.337123 4 C py
74 -4.170675 3 C py 333 3.897206 13 H s
Vector 62 Occ=0.000000D+00 E= 1.136721D-01
MO Center= -2.7D-02, 5.1D-01, -1.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.695619 3 C s 101 5.005206 4 C s
43 -4.130689 2 C s 130 -3.886619 5 C s
45 -3.841424 2 C py 133 -3.426908 5 C pz
132 -2.434355 5 C py 103 -2.211983 4 C py
104 2.206114 4 C pz 73 -2.137856 3 C px
Vector 63 Occ=0.000000D+00 E= 1.152932D-01
MO Center= -4.1D-01, 4.6D-01, 9.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.144874 2 C s 162 3.137248 6 C pz
101 -2.818956 4 C s 75 2.771032 3 C pz
73 2.470627 3 C px 104 -2.190845 4 C pz
46 -2.141574 2 C pz 102 1.963916 4 C px
45 1.733204 2 C py 130 -1.517468 5 C s
Vector 64 Occ=0.000000D+00 E= 1.205991D-01
MO Center= -7.5D-01, 1.1D+00, 8.3D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.212302 3 C s 101 16.887250 4 C s
43 -14.992487 2 C s 45 -10.856732 2 C py
103 -10.883483 4 C py 130 -9.896852 5 C s
343 7.835854 14 H s 188 -7.535854 7 C s
73 -7.171659 3 C px 159 -6.993518 6 C s
Vector 65 Occ=0.000000D+00 E= 1.232903D-01
MO Center= -1.2D+00, -1.5D-01, 1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -24.002167 4 C s 43 23.324433 2 C s
73 12.495754 3 C px 45 11.122860 2 C py
190 -8.233226 7 C py 74 8.129148 3 C py
353 -8.032034 15 H s 217 7.132682 8 N s
188 6.282945 7 C s 102 6.143463 4 C px
Vector 66 Occ=0.000000D+00 E= 1.308417D-01
MO Center= 6.8D-02, 8.0D-01, -4.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.039336 4 C s 72 17.115365 3 C s
130 -12.023253 5 C s 43 -11.913999 2 C s
132 -11.361398 5 C py 159 -8.441983 6 C s
74 -7.589889 3 C py 188 -5.825396 7 C s
102 5.658866 4 C px 45 -4.268887 2 C py
Vector 67 Occ=0.000000D+00 E= 1.431698D-01
MO Center= 1.9D-01, 3.0D-01, 1.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.605725 3 C s 102 14.247724 4 C px
130 -11.114120 5 C s 132 -10.044981 5 C py
131 -8.595015 5 C px 343 -7.901933 14 H s
189 -5.441484 7 C px 353 -5.155610 15 H s
190 -4.863844 7 C py 73 4.205561 3 C px
Vector 68 Occ=0.000000D+00 E= 1.479148D-01
MO Center= 4.6D-02, 2.1D-01, 1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.771899 3 C s 132 -9.844613 5 C py
130 -8.858371 5 C s 162 -8.084359 6 C pz
101 7.053448 4 C s 275 -6.348290 10 O s
159 -5.672737 6 C s 246 5.601337 9 O s
191 5.140861 7 C pz 220 5.109570 8 N pz
Vector 69 Occ=0.000000D+00 E= 1.589269D-01
MO Center= -1.8D-01, 6.9D-02, 6.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.715474 3 C s 130 -16.416510 5 C s
132 -13.702818 5 C py 102 12.829832 4 C px
159 -8.872980 6 C s 73 5.579861 3 C px
75 -5.331999 3 C pz 188 -5.334058 7 C s
46 5.220329 2 C pz 133 -4.971025 5 C pz
Vector 70 Occ=0.000000D+00 E= 1.647131D-01
MO Center= -3.3D-01, 4.9D-01, -8.3D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 35.356612 3 C s 130 -24.673558 5 C s
102 18.867494 4 C px 132 -17.330613 5 C py
159 -12.901288 6 C s 217 10.736096 8 N s
103 -7.774541 4 C py 188 -7.253523 7 C s
101 6.906451 4 C s 161 6.683524 6 C py
Vector 71 Occ=0.000000D+00 E= 1.689874D-01
MO Center= -3.9D-01, 3.4D-01, -1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.850370 3 C s 130 -23.637363 5 C s
102 17.100782 4 C px 132 -16.056522 5 C py
159 -12.613439 6 C s 73 12.421558 3 C px
44 -9.763226 2 C px 160 -9.682827 6 C px
217 7.900777 8 N s 103 -7.742957 4 C py
Vector 72 Occ=0.000000D+00 E= 1.726722D-01
MO Center= -9.5D-02, -1.7D-01, -1.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.510013 3 C s 43 22.243951 2 C s
73 19.264745 3 C px 130 -18.614669 5 C s
101 -16.034199 4 C s 102 15.665398 4 C px
217 -14.682896 8 N s 103 -9.685373 4 C py
132 -8.730121 5 C py 45 7.708006 2 C py
Vector 73 Occ=0.000000D+00 E= 1.791476D-01
MO Center= -7.9D-01, 7.3D-01, 4.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.633502 3 C s 130 -22.648973 5 C s
101 18.410725 4 C s 132 -16.375812 5 C py
159 -14.012623 6 C s 102 10.801473 4 C px
188 -10.847363 7 C s 43 -10.276980 2 C s
44 -10.322809 2 C px 217 9.446029 8 N s
Vector 74 Occ=0.000000D+00 E= 1.850627D-01
MO Center= -1.5D-01, 4.9D-01, -7.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.026030 4 C s 43 -15.711351 2 C s
73 -14.469177 3 C px 217 -11.888312 8 N s
130 10.994755 5 C s 72 -9.038853 3 C s
102 -8.049836 4 C px 161 -8.078499 6 C py
160 6.817478 6 C px 132 6.556530 5 C py
Vector 75 Occ=0.000000D+00 E= 1.867519D-01
MO Center= -4.5D-02, 3.0D-01, 2.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 60.054770 4 C s 43 -49.393682 2 C s
45 -26.220417 2 C py 73 -23.865425 3 C px
72 20.705517 3 C s 74 -15.331941 3 C py
102 -14.151108 4 C px 159 -11.283418 6 C s
188 -11.216868 7 C s 131 10.541678 5 C px
Vector 76 Occ=0.000000D+00 E= 1.981355D-01
MO Center= 1.8D-01, 1.3D-01, -2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.963582 2 C s 217 -10.178900 8 N s
101 -9.278835 4 C s 102 9.220261 4 C px
73 8.117261 3 C px 72 6.691211 3 C s
161 -6.301020 6 C py 130 -5.465293 5 C s
275 4.360486 10 O s 74 4.330392 3 C py
Vector 77 Occ=0.000000D+00 E= 2.074850D-01
MO Center= -2.3D-01, 2.4D-02, 1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.663382 4 C s 43 -16.424000 2 C s
72 11.926485 3 C s 74 -9.267655 3 C py
45 -8.001389 2 C py 130 -7.988254 5 C s
159 -7.042809 6 C s 188 -6.324193 7 C s
132 -5.595398 5 C py 73 -4.946898 3 C px
Vector 78 Occ=0.000000D+00 E= 2.092291D-01
MO Center= 5.5D-01, -1.9D-01, 2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.125380 3 C s 130 -15.057210 5 C s
217 -13.563753 8 N s 102 10.974757 4 C px
132 -10.453600 5 C py 103 -8.941816 4 C py
161 -5.734313 6 C py 159 -5.399085 6 C s
160 4.497248 6 C px 246 4.475549 9 O s
Vector 79 Occ=0.000000D+00 E= 2.183425D-01
MO Center= 1.8D-01, 5.7D-01, 2.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 44.528611 3 C s 130 -32.597108 5 C s
102 26.259776 4 C px 43 17.287567 2 C s
132 -17.169791 5 C py 103 -15.134191 4 C py
73 14.911063 3 C px 159 -13.841370 6 C s
74 12.490225 3 C py 101 -9.163323 4 C s
Vector 80 Occ=0.000000D+00 E= 2.295449D-01
MO Center= -7.2D-01, 3.6D-02, 2.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.573164 4 C s 43 -15.303026 2 C s
72 12.908552 3 C s 132 -10.821926 5 C py
73 -8.741850 3 C px 189 7.829961 7 C px
45 -6.587806 2 C py 44 -5.729491 2 C px
74 -5.731628 3 C py 161 5.503320 6 C py
Vector 81 Occ=0.000000D+00 E= 2.394569D-01
MO Center= -9.0D-01, 6.4D-01, 3.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 20.239671 4 C px 72 19.080137 3 C s
43 18.548844 2 C s 130 -16.703727 5 C s
73 16.164454 3 C px 132 -12.630757 5 C py
101 -11.515346 4 C s 343 -6.732742 14 H s
217 -6.274251 8 N s 45 5.738868 2 C py
Vector 82 Occ=0.000000D+00 E= 2.478366D-01
MO Center= -6.6D-01, -2.1D-01, -4.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.440303 3 C s 43 16.359289 2 C s
130 -14.973118 5 C s 73 12.416209 3 C px
102 12.316158 4 C px 103 -12.214151 4 C py
101 -11.522347 4 C s 74 10.852502 3 C py
190 -10.398594 7 C py 160 -9.794712 6 C px
Vector 83 Occ=0.000000D+00 E= 2.480487D-01
MO Center= -4.9D-01, -7.6D-02, 2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.595599 3 C s 43 33.284478 2 C s
102 27.539450 4 C px 101 -25.798474 4 C s
130 -25.539342 5 C s 73 25.151921 3 C px
132 -17.789133 5 C py 103 -11.540581 4 C py
74 10.206989 3 C py 45 9.787867 2 C py
Vector 84 Occ=0.000000D+00 E= 2.546278D-01
MO Center= -2.4D-01, 8.4D-01, -1.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.378515 2 C s 102 25.933148 4 C px
73 25.183508 3 C px 72 24.562162 3 C s
101 -23.354100 4 C s 130 -23.150656 5 C s
132 -10.592946 5 C py 45 9.776824 2 C py
103 -7.125948 4 C py 74 6.489129 3 C py
Vector 85 Occ=0.000000D+00 E= 2.605385D-01
MO Center= 4.2D-03, 4.5D-01, -1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 55.010907 3 C s 130 -35.935805 5 C s
101 31.092523 4 C s 132 -29.630946 5 C py
159 -21.120114 6 C s 102 20.888748 4 C px
45 -14.875007 2 C py 188 -14.378814 7 C s
43 -14.049587 2 C s 160 -10.469351 6 C px
Vector 86 Occ=0.000000D+00 E= 2.703175D-01
MO Center= 8.8D-01, 2.8D-01, -3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.464100 3 C s 133 5.996705 5 C pz
130 -5.620887 5 C s 102 4.969877 4 C px
162 -4.799265 6 C pz 217 4.819468 8 N s
44 4.147883 2 C px 104 -3.869392 4 C pz
43 3.826959 2 C s 132 -3.829943 5 C py
Vector 87 Occ=0.000000D+00 E= 2.728475D-01
MO Center= 1.1D+00, -5.8D-01, 2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -26.553771 4 C s 43 26.048957 2 C s
102 18.982659 4 C px 73 18.723591 3 C px
130 -16.789559 5 C s 72 16.558893 3 C s
217 9.922621 8 N s 74 9.334335 3 C py
45 8.908617 2 C py 103 -8.938195 4 C py
Vector 88 Occ=0.000000D+00 E= 2.865342D-01
MO Center= 1.7D-01, -5.6D-01, 3.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -13.363152 4 C s 43 12.754193 2 C s
74 11.461883 3 C py 102 7.300358 4 C px
219 -6.833214 8 N py 217 -6.494892 8 N s
162 -6.056368 6 C pz 246 5.947812 9 O s
333 -5.289742 13 H s 220 5.221804 8 N pz
Vector 89 Occ=0.000000D+00 E= 2.907614D-01
MO Center= 1.3D-01, 6.9D-01, -4.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 12.655458 4 C py 343 -8.516379 14 H s
102 6.120244 4 C px 161 5.786858 6 C py
72 -5.343391 3 C s 44 5.230133 2 C px
188 5.125861 7 C s 130 4.841113 5 C s
162 4.715855 6 C pz 159 4.661904 6 C s
Vector 90 Occ=0.000000D+00 E= 2.965788D-01
MO Center= -2.2D-02, 1.1D-01, -1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 9.896975 7 C py 103 -9.475675 4 C py
45 -8.677484 2 C py 74 8.260741 3 C py
72 7.793360 3 C s 161 -6.527434 6 C py
333 -5.827674 13 H s 131 5.555675 5 C px
43 -5.310354 2 C s 343 5.038766 14 H s
Vector 91 Occ=0.000000D+00 E= 2.979342D-01
MO Center= -5.5D-01, 3.3D-01, 2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.596357 4 C s 43 -26.393827 2 C s
72 25.373461 3 C s 45 -17.983716 2 C py
130 -16.887221 5 C s 132 -12.855945 5 C py
159 -12.548577 6 C s 188 -11.859186 7 C s
189 8.083173 7 C px 73 -7.123055 3 C px
Vector 92 Occ=0.000000D+00 E= 3.083163D-01
MO Center= 3.6D-01, -6.6D-01, -2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.160842 2 C s 101 -17.505337 4 C s
73 16.342328 3 C px 72 16.046259 3 C s
102 15.873048 4 C px 130 -11.642107 5 C s
132 -10.254628 5 C py 190 -10.022788 7 C py
45 9.108634 2 C py 103 -7.495803 4 C py
Vector 93 Occ=0.000000D+00 E= 3.149764D-01
MO Center= 6.9D-02, -1.3D-01, -8.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.171992 3 C s 130 -22.938640 5 C s
101 22.800345 4 C s 132 -16.545900 5 C py
159 -15.702712 6 C s 160 -14.504780 6 C px
189 12.150762 7 C px 74 -11.978985 3 C py
43 -11.812554 2 C s 44 -10.117274 2 C px
Vector 94 Occ=0.000000D+00 E= 3.213530D-01
MO Center= -7.3D-03, -4.7D-01, -1.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -20.494643 4 C s 43 19.558854 2 C s
45 11.516872 2 C py 73 11.274331 3 C px
102 6.897008 4 C px 103 5.252471 4 C py
14 -5.113009 1 O s 353 4.245613 15 H s
343 -3.964550 14 H s 97 3.878592 4 C s
Vector 95 Occ=0.000000D+00 E= 3.271064D-01
MO Center= 1.4D+00, -3.6D-01, -1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.733749 3 C s 132 -19.118190 5 C py
130 -17.177285 5 C s 102 12.638923 4 C px
159 -10.603000 6 C s 161 9.810777 6 C py
73 9.485208 3 C px 304 -7.354711 11 O s
131 6.806912 5 C px 190 -6.782827 7 C py
Vector 96 Occ=0.000000D+00 E= 3.306487D-01
MO Center= -1.1D+00, -5.0D-01, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.439607 3 C s 14 7.027076 1 O s
132 -6.683160 5 C py 130 -6.624980 5 C s
101 6.413370 4 C s 43 -5.910880 2 C s
219 -5.649244 8 N py 159 -4.576787 6 C s
155 4.483687 6 C s 102 3.825343 4 C px
Vector 97 Occ=0.000000D+00 E= 3.480393D-01
MO Center= 3.1D-01, -2.5D-01, 2.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.136503 2 C s 101 -20.867108 4 C s
102 17.344829 4 C px 73 12.432963 3 C px
189 -10.885287 7 C px 72 10.804312 3 C s
131 -10.453613 5 C px 130 -9.704554 5 C s
160 9.681127 6 C px 132 -8.573951 5 C py
Vector 98 Occ=0.000000D+00 E= 3.510292D-01
MO Center= -2.6D-01, -9.1D-01, 3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 37.654440 3 C s 101 32.423824 4 C s
130 -23.844177 5 C s 43 -20.998599 2 C s
132 -16.829429 5 C py 159 -15.976344 6 C s
45 -14.386030 2 C py 188 -11.336082 7 C s
103 -9.060804 4 C py 102 7.115913 4 C px
Vector 99 Occ=0.000000D+00 E= 3.554326D-01
MO Center= -3.8D-01, -4.7D-01, 2.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 40.773004 3 C s 130 -27.719824 5 C s
132 -22.218277 5 C py 101 18.279800 4 C s
102 17.199541 4 C px 159 -14.867587 6 C s
189 13.211831 7 C px 160 -11.511136 6 C px
188 -9.234740 7 C s 44 -8.722352 2 C px
Vector 100 Occ=0.000000D+00 E= 3.637804D-01
MO Center= 1.4D+00, -8.0D-01, -3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.125759 2 C s 101 -17.121630 4 C s
73 10.288923 3 C px 102 8.791552 4 C px
45 8.339700 2 C py 217 -7.911548 8 N s
218 -6.318730 8 N px 74 5.367734 3 C py
306 -5.148555 11 O py 126 -4.619269 5 C s
Vector 101 Occ=0.000000D+00 E= 3.861254D-01
MO Center= 5.4D-01, 3.3D-01, 8.2D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.284428 3 C s 43 24.604931 2 C s
130 -23.591775 5 C s 102 21.186413 4 C px
73 20.568794 3 C px 101 -19.356150 4 C s
132 -13.279217 5 C py 103 -11.219966 4 C py
217 -9.661722 8 N s 304 9.552508 11 O s
Vector 102 Occ=0.000000D+00 E= 3.875106D-01
MO Center= -4.9D-01, -4.1D-01, 3.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.207353 3 C s 217 24.180895 8 N s
130 -18.533291 5 C s 160 -16.638486 6 C px
44 -14.986513 2 C px 189 13.586000 7 C px
73 13.270268 3 C px 161 13.024576 6 C py
132 -12.912055 5 C py 246 -11.646763 9 O s
Vector 103 Occ=0.000000D+00 E= 4.102890D-01
MO Center= -2.0D-01, 1.2D+00, 1.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.662084 3 C s 101 18.217084 4 C s
217 15.579559 8 N s 43 -13.041039 2 C s
130 -11.363038 5 C s 132 -10.434020 5 C py
159 -8.081082 6 C s 275 -8.043836 10 O s
45 -7.754749 2 C py 188 -6.779546 7 C s
Vector 104 Occ=0.000000D+00 E= 4.300158D-01
MO Center= 1.5D-02, 4.0D-01, -2.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 27.853240 8 N s 161 12.467864 6 C py
160 -10.695925 6 C px 246 -10.700144 9 O s
130 -7.988512 5 C s 159 -7.908195 6 C s
72 7.760545 3 C s 184 -7.244970 7 C s
275 -6.828927 10 O s 132 -6.713287 5 C py
Vector 105 Occ=0.000000D+00 E= 4.333504D-01
MO Center= -8.9D-01, 9.2D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.273462 3 C s 101 8.580273 4 C s
43 -8.288869 2 C s 44 7.773598 2 C px
45 -7.639334 2 C py 73 -7.250172 3 C px
68 -6.996891 3 C s 130 -6.830159 5 C s
103 -6.698784 4 C py 14 6.150402 1 O s
Vector 106 Occ=0.000000D+00 E= 4.394522D-01
MO Center= -3.4D-01, 1.0D+00, 1.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.178831 8 N s 246 -6.815696 9 O s
160 -6.543764 6 C px 161 5.916960 6 C py
218 4.892198 8 N px 190 -4.834527 7 C py
101 4.618046 4 C s 44 -3.958794 2 C px
189 3.806617 7 C px 162 3.507780 6 C pz
Vector 107 Occ=0.000000D+00 E= 4.460841D-01
MO Center= -3.7D-01, 8.6D-01, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 8.420067 11 O s 101 7.924479 4 C s
184 7.622157 7 C s 246 7.533345 9 O s
74 -7.053362 3 C py 97 -6.715374 4 C s
72 6.229598 3 C s 130 -6.161516 5 C s
43 -6.084763 2 C s 188 -6.034299 7 C s
Vector 108 Occ=0.000000D+00 E= 4.655789D-01
MO Center= 4.5D-01, 4.5D-01, -7.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.880289 4 C s 43 -14.206005 2 C s
72 13.170355 3 C s 217 8.220212 8 N s
45 -8.110205 2 C py 132 -7.878610 5 C py
130 -6.785547 5 C s 73 -5.978690 3 C px
159 -5.978981 6 C s 161 4.812869 6 C py
Vector 109 Occ=0.000000D+00 E= 4.690334D-01
MO Center= -1.8D-01, 1.8D-01, 1.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.027935 10 O s 246 -12.237472 9 O s
72 -11.982632 3 C s 218 8.305613 8 N px
132 7.416999 5 C py 220 -6.644095 8 N pz
130 5.858094 5 C s 219 5.183815 8 N py
102 -4.827165 4 C px 184 4.307723 7 C s
Vector 110 Occ=0.000000D+00 E= 4.709430D-01
MO Center= 3.6D-01, -3.4D-01, 5.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 19.076738 9 O s 275 -17.574746 10 O s
218 -13.778450 8 N px 220 10.046102 8 N pz
72 6.983319 3 C s 219 -6.380841 8 N py
162 -5.764864 6 C pz 189 -5.706846 7 C px
132 -4.842209 5 C py 160 4.098089 6 C px
Vector 111 Occ=0.000000D+00 E= 4.881220D-01
MO Center= -1.2D+00, 8.2D-01, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.541019 3 C s 130 -23.359448 5 C s
102 17.568221 4 C px 132 -17.105817 5 C py
73 11.145158 3 C px 159 -11.141422 6 C s
44 -7.007038 2 C px 188 -6.841397 7 C s
101 6.779127 4 C s 14 -6.725804 1 O s
Vector 112 Occ=0.000000D+00 E= 4.974579D-01
MO Center= -3.5D-01, 2.7D-01, -1.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.726373 3 C s 101 13.182548 4 C s
130 -9.885649 5 C s 43 -9.152047 2 C s
132 -8.638164 5 C py 155 -8.144244 6 C s
159 -6.588505 6 C s 188 -5.435739 7 C s
45 -5.212971 2 C py 189 4.777196 7 C px
Vector 113 Occ=0.000000D+00 E= 5.044463D-01
MO Center= -1.7D-01, 9.5D-01, 1.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.625758 3 C s 101 10.728550 4 C s
217 9.579611 8 N s 130 -8.902812 5 C s
132 -8.796021 5 C py 43 -8.205860 2 C s
159 -7.396478 6 C s 155 -7.346493 6 C s
161 5.990650 6 C py 188 -5.788177 7 C s
Vector 114 Occ=0.000000D+00 E= 5.120004D-01
MO Center= -2.7D-01, 8.8D-01, 1.5D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.891656 2 C s 101 -10.894402 4 C s
102 7.422499 4 C px 73 6.945915 3 C px
72 6.883743 3 C s 39 6.459309 2 C s
126 -5.965855 5 C s 74 5.593332 3 C py
130 -5.291801 5 C s 45 5.048881 2 C py
Vector 115 Occ=0.000000D+00 E= 5.172097D-01
MO Center= 6.3D-01, 9.8D-01, 3.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -29.760532 4 C s 43 29.552492 2 C s
73 16.009355 3 C px 102 13.582164 4 C px
45 12.635420 2 C py 74 11.324988 3 C py
126 -7.962358 5 C s 39 6.581926 2 C s
155 6.599482 6 C s 103 -6.262126 4 C py
Vector 116 Occ=0.000000D+00 E= 5.241826D-01
MO Center= -1.5D+00, 6.9D-01, 1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.425313 3 C s 130 -25.818079 5 C s
102 20.994677 4 C px 132 -17.204626 5 C py
73 16.473190 3 C px 43 14.466593 2 C s
159 -11.232233 6 C s 103 -9.219621 4 C py
101 -8.783373 4 C s 126 -7.279042 5 C s
Vector 117 Occ=0.000000D+00 E= 5.406369D-01
MO Center= -5.3D-01, 6.9D-01, 8.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.237810 3 C s 130 -24.223304 5 C s
102 16.907705 4 C px 73 15.170848 3 C px
132 -14.819769 5 C py 159 -11.709204 6 C s
43 11.313353 2 C s 103 -8.489079 4 C py
126 8.473387 5 C s 68 -7.181546 3 C s
Vector 118 Occ=0.000000D+00 E= 5.473021D-01
MO Center= -8.0D-01, 1.0D+00, 1.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 10.512716 4 C px 43 7.884208 2 C s
72 7.579856 3 C s 132 -7.308767 5 C py
130 -6.020545 5 C s 161 5.960774 6 C py
39 -5.702481 2 C s 101 -5.266156 4 C s
73 4.252748 3 C px 343 -4.144227 14 H s
Vector 119 Occ=0.000000D+00 E= 5.535839D-01
MO Center= -9.6D-02, 1.1D+00, -2.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 12.867345 4 C px 43 10.849651 2 C s
72 8.424033 3 C s 132 -8.105335 5 C py
101 -7.901150 4 C s 217 7.615013 8 N s
130 -7.053970 5 C s 161 6.565866 6 C py
39 -5.678687 2 C s 73 5.560354 3 C px
Vector 120 Occ=0.000000D+00 E= 5.673537D-01
MO Center= -3.8D-01, 1.2D+00, 2.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.906838 8 N s 155 -4.439307 6 C s
101 -4.400825 4 C s 43 3.976878 2 C s
161 3.805870 6 C py 97 3.711489 4 C s
246 -3.288476 9 O s 45 2.877116 2 C py
103 2.784304 4 C py 104 -2.365998 4 C pz
Vector 121 Occ=0.000000D+00 E= 5.796125D-01
MO Center= -3.1D-01, 4.5D-01, 1.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.035681 8 N s 68 7.201339 3 C s
39 -6.221168 2 C s 246 -5.454761 9 O s
161 4.934069 6 C py 74 3.361187 3 C py
101 -2.907590 4 C s 160 -2.699685 6 C px
185 -2.278286 7 C px 332 -2.100036 13 H s
Vector 122 Occ=0.000000D+00 E= 5.908906D-01
MO Center= -1.5D-01, 1.5D+00, 9.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.811962 4 C s 74 -10.883269 3 C py
43 -9.430129 2 C s 68 -9.117211 3 C s
103 8.957132 4 C py 132 -7.973029 5 C py
97 7.502908 4 C s 126 -6.088261 5 C s
342 -5.777870 14 H s 39 5.192077 2 C s
Vector 123 Occ=0.000000D+00 E= 5.938204D-01
MO Center= -4.6D-01, 7.8D-01, -6.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -16.754123 4 C s 43 16.308353 2 C s
73 13.295253 3 C px 45 9.003121 2 C py
190 -7.165703 7 C py 184 6.552931 7 C s
102 5.788213 4 C px 68 -5.121932 3 C s
130 -4.749068 5 C s 352 -4.641555 15 H s
Vector 124 Occ=0.000000D+00 E= 6.066166D-01
MO Center= -6.0D-01, 8.8D-01, 2.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -22.116070 4 C s 43 21.544331 2 C s
73 13.068312 3 C px 45 12.343657 2 C py
97 11.010930 4 C s 102 8.643314 4 C px
184 8.575008 7 C s 189 -7.433791 7 C px
68 -6.531726 3 C s 190 -5.270265 7 C py
Vector 125 Occ=0.000000D+00 E= 6.173356D-01
MO Center= -5.5D-01, 1.3D+00, 4.1D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.406119 3 C s 102 15.819908 4 C px
43 14.775846 2 C s 130 -13.365793 5 C s
97 13.089172 4 C s 101 -11.611350 4 C s
74 9.679526 3 C py 132 -8.591376 5 C py
73 7.555047 3 C px 190 5.723984 7 C py
Vector 126 Occ=0.000000D+00 E= 6.245001D-01
MO Center= -4.7D-01, 8.8D-01, 8.2D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.840799 2 C s 126 9.741131 5 C s
217 7.750356 8 N s 155 -6.717317 6 C s
43 5.260556 2 C s 101 -5.178625 4 C s
246 -5.185125 9 O s 68 -4.086320 3 C s
304 -4.003166 11 O s 14 -3.056814 1 O s
Vector 127 Occ=0.000000D+00 E= 6.266065D-01
MO Center= -5.1D-01, 9.1D-01, -1.1D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.054514 5 C s 39 11.742995 2 C s
68 -8.231882 3 C s 72 8.088386 3 C s
155 -8.049623 6 C s 217 7.472915 8 N s
43 6.774659 2 C s 102 5.539764 4 C px
101 -5.495703 4 C s 130 -5.372334 5 C s
Vector 128 Occ=0.000000D+00 E= 6.440348D-01
MO Center= -2.6D-01, 6.5D-01, 7.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.213727 2 C s 101 -8.894063 4 C s
45 8.033720 2 C py 39 7.971300 2 C s
103 7.647390 4 C py 102 6.608621 4 C px
190 -6.492198 7 C py 161 6.217875 6 C py
68 5.777861 3 C s 131 -5.770316 5 C px
Vector 129 Occ=0.000000D+00 E= 6.457865D-01
MO Center= -8.1D-01, 2.6D-01, -7.5D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.985021 6 C s 184 5.124451 7 C s
217 -4.259981 8 N s 97 -3.547626 4 C s
213 -3.563322 8 N s 185 -3.404931 7 C px
68 -3.281839 3 C s 128 3.219172 5 C py
41 3.062611 2 C py 39 -2.802042 2 C s
Vector 130 Occ=0.000000D+00 E= 6.690353D-01
MO Center= -5.4D-01, 1.3D-01, 1.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.377016 6 C s 217 -7.967117 8 N s
72 -7.505923 3 C s 39 -6.241575 2 C s
130 5.201983 5 C s 132 4.947209 5 C py
102 -4.710539 4 C px 161 -4.191453 6 C py
275 4.150578 10 O s 185 -3.555186 7 C px
Vector 131 Occ=0.000000D+00 E= 6.866142D-01
MO Center= 1.3D+00, 2.1D-01, -8.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.502618 8 N s 217 -5.025145 8 N s
101 4.044830 4 C s 126 3.870413 5 C s
97 -3.675207 4 C s 161 -3.543520 6 C py
184 -2.847619 7 C s 43 -2.461040 2 C s
209 -1.795618 8 N s 45 -1.750778 2 C py
Vector 132 Occ=0.000000D+00 E= 6.897418D-01
MO Center= 1.6D-01, 6.6D-01, 3.9D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.739698 5 C s 43 -12.296867 2 C s
97 -12.058484 4 C s 72 -11.797037 3 C s
68 11.580055 3 C s 101 10.510337 4 C s
102 -8.341696 4 C px 130 8.297335 5 C s
73 -7.905147 3 C px 39 -7.400768 2 C s
Vector 133 Occ=0.000000D+00 E= 7.073296D-01
MO Center= -3.1D-01, 5.1D-01, 2.8D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.408369 7 C s 155 -10.478631 6 C s
39 -10.180799 2 C s 72 8.523983 3 C s
130 -7.399040 5 C s 101 6.590299 4 C s
132 -5.001555 5 C py 43 -4.916590 2 C s
217 4.841021 8 N s 97 -4.573769 4 C s
Vector 134 Occ=0.000000D+00 E= 7.155742D-01
MO Center= -2.6D-01, -5.2D-01, -1.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.459920 6 C s 184 -9.009529 7 C s
213 8.027358 8 N s 39 7.527608 2 C s
101 6.910171 4 C s 217 -5.004047 8 N s
43 -4.604046 2 C s 73 -3.815183 3 C px
185 -3.457084 7 C px 68 -3.305033 3 C s
Vector 135 Occ=0.000000D+00 E= 7.329951D-01
MO Center= -5.7D-01, 5.8D-01, 1.2D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.177915 4 C s 43 -2.467247 2 C s
73 -1.605126 3 C px 45 -1.419129 2 C py
39 1.363083 2 C s 187 1.362102 7 C pz
275 -1.324689 10 O s 158 -1.247091 6 C pz
246 1.198449 9 O s 220 1.124714 8 N pz
Vector 136 Occ=0.000000D+00 E= 7.444105D-01
MO Center= -1.1D+00, 8.7D-01, 3.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.633788 4 C s 184 -7.031184 7 C s
43 -6.533214 2 C s 155 5.716564 6 C s
39 5.169305 2 C s 73 -3.449305 3 C px
45 -3.425098 2 C py 185 -2.866681 7 C px
74 -2.792710 3 C py 102 -2.612293 4 C px
Vector 137 Occ=0.000000D+00 E= 7.626116D-01
MO Center= -1.3D-01, 1.7D-01, 5.4D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.598693 7 C s 39 7.087406 2 C s
213 -5.393654 8 N s 155 5.022305 6 C s
101 4.512523 4 C s 43 -4.107167 2 C s
156 -3.764100 6 C px 128 -3.124724 5 C py
74 -3.081537 3 C py 14 -2.906928 1 O s
Vector 138 Occ=0.000000D+00 E= 7.769898D-01
MO Center= -6.6D-01, 1.3D+00, 1.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.223922 2 C py 128 -8.693299 5 C py
69 8.148841 3 C px 184 7.479427 7 C s
98 6.728113 4 C px 68 -6.367397 3 C s
185 -6.205761 7 C px 70 6.058906 3 C py
99 -5.873268 4 C py 101 5.502531 4 C s
Vector 139 Occ=0.000000D+00 E= 7.898134D-01
MO Center= 5.5D-02, 6.4D-01, -3.6D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.127702 7 C s 72 -7.693165 3 C s
41 7.153447 2 C py 132 5.409674 5 C py
155 -5.382397 6 C s 157 -5.123856 6 C py
102 -5.059180 4 C px 130 4.870150 5 C s
126 4.222756 5 C s 69 4.096112 3 C px
Vector 140 Occ=0.000000D+00 E= 8.028365D-01
MO Center= 2.9D-01, 3.7D-01, 2.5D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.081454 3 C s 130 -10.014131 5 C s
102 7.231861 4 C px 132 -7.035343 5 C py
68 -6.960797 3 C s 155 5.527410 6 C s
101 5.322812 4 C s 159 -5.165356 6 C s
103 -4.256283 4 C py 14 4.156581 1 O s
Vector 141 Occ=0.000000D+00 E= 8.122553D-01
MO Center= 6.9D-02, -6.8D-01, -1.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.877466 8 N s 72 6.413233 3 C s
126 5.464251 5 C s 155 5.086544 6 C s
41 4.578837 2 C py 102 4.392710 4 C px
130 -4.255151 5 C s 184 4.255300 7 C s
68 -4.186268 3 C s 132 -3.960183 5 C py
Vector 142 Occ=0.000000D+00 E= 8.264136D-01
MO Center= 1.7D-01, -2.0D-01, 4.8D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.062568 5 C s 157 -7.002051 6 C py
213 -6.455903 8 N s 217 5.831593 8 N s
102 -5.658677 4 C px 72 -5.591019 3 C s
41 5.200494 2 C py 132 5.216128 5 C py
39 -4.835022 2 C s 189 4.468267 7 C px
Vector 143 Occ=0.000000D+00 E= 8.545792D-01
MO Center= 1.8D-01, 1.6D-01, -1.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.664224 7 C s 156 11.339882 6 C px
128 9.014509 5 C py 97 -8.123003 4 C s
213 -7.091226 8 N s 185 5.829192 7 C px
72 -5.151335 3 C s 40 -4.961955 2 C px
98 -4.328825 4 C px 101 -4.308726 4 C s
Vector 144 Occ=0.000000D+00 E= 8.686168D-01
MO Center= 2.0D-01, 1.8D-01, -4.3D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.677963 3 C s 130 -11.271523 5 C s
132 -9.185202 5 C py 101 7.669432 4 C s
159 -6.606338 6 C s 102 6.011220 4 C px
156 -5.420110 6 C px 217 5.335388 8 N s
126 4.951318 5 C s 157 -4.831737 6 C py
Vector 145 Occ=0.000000D+00 E= 8.764909D-01
MO Center= -3.8D-01, -2.7D-01, 7.0D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 6.510890 7 C px 73 6.341850 3 C px
217 -6.204854 8 N s 72 6.142709 3 C s
275 5.910913 10 O s 130 -5.758899 5 C s
43 5.262916 2 C s 44 -5.147607 2 C px
184 5.003264 7 C s 160 -4.918287 6 C px
Vector 146 Occ=0.000000D+00 E= 9.038125D-01
MO Center= -1.0D-01, 3.0D-01, 1.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.193371 7 C s 97 -7.731607 4 C s
156 7.659203 6 C px 304 7.324941 11 O s
72 7.029654 3 C s 130 -6.951320 5 C s
127 -6.248181 5 C px 102 6.114306 4 C px
128 5.887346 5 C py 43 5.721474 2 C s
Vector 147 Occ=0.000000D+00 E= 9.129300D-01
MO Center= -2.1D-01, 5.7D-01, 3.6D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.075263 4 C s 72 14.050016 3 C s
43 -11.896817 2 C s 130 -9.662198 5 C s
40 8.090558 2 C px 14 7.535512 1 O s
159 -7.188125 6 C s 45 -7.089625 2 C py
132 -6.828035 5 C py 188 -5.802899 7 C s
Vector 148 Occ=0.000000D+00 E= 9.329052D-01
MO Center= 1.2D-01, 1.2D-01, 1.5D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.621261 3 C s 155 -8.045750 6 C s
130 -7.162957 5 C s 132 -6.271995 5 C py
102 5.678335 4 C px 128 -5.080729 5 C py
304 4.379631 11 O s 68 -4.013208 3 C s
184 3.952912 7 C s 97 3.712505 4 C s
Vector 149 Occ=0.000000D+00 E= 9.407993D-01
MO Center= -7.9D-01, 7.8D-01, 9.7D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.861606 2 C s 101 -9.704695 4 C s
45 5.719479 2 C py 73 5.608156 3 C px
213 4.977821 8 N s 184 4.474601 7 C s
14 -4.355903 1 O s 40 -3.742747 2 C px
102 3.392343 4 C px 157 2.961364 6 C py
Vector 150 Occ=0.000000D+00 E= 9.691868D-01
MO Center= -1.4D-01, 6.1D-01, 1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 6.177107 6 C py 213 5.979049 8 N s
101 -5.625874 4 C s 43 5.222725 2 C s
68 4.758167 3 C s 304 -3.560137 11 O s
72 -3.274359 3 C s 70 -3.136318 3 C py
45 3.114264 2 C py 97 -3.111934 4 C s
Vector 151 Occ=0.000000D+00 E= 9.961286D-01
MO Center= -1.5D-01, 2.3D-02, -2.9D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.770345 3 C s 130 -6.952650 5 C s
101 6.097585 4 C s 97 -5.349700 4 C s
126 5.179249 5 C s 132 -4.904059 5 C py
157 -4.833026 6 C py 68 4.433138 3 C s
43 -3.896663 2 C s 159 -3.534647 6 C s
Vector 152 Occ=0.000000D+00 E= 1.018498D+00
MO Center= 7.8D-01, 3.5D-01, -2.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.934990 6 C s 101 6.175265 4 C s
304 -5.999181 11 O s 157 5.759764 6 C py
131 5.376205 5 C px 128 5.347470 5 C py
43 -4.720724 2 C s 126 -4.395405 5 C s
39 3.810305 2 C s 127 3.251055 5 C px
Vector 153 Occ=0.000000D+00 E= 1.022246D+00
MO Center= -2.9D-01, -6.5D-02, 7.2D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.000629 2 C s 72 -8.827083 3 C s
97 8.705261 4 C s 68 -8.608932 3 C s
155 6.859079 6 C s 130 6.319152 5 C s
132 5.673640 5 C py 101 -5.479502 4 C s
70 4.970682 3 C py 99 -3.896615 4 C py
Vector 154 Occ=0.000000D+00 E= 1.023804D+00
MO Center= -8.5D-01, -4.3D-02, 1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.978570 3 C s 130 -9.483460 5 C s
155 -8.956988 6 C s 97 -8.318708 4 C s
68 7.944948 3 C s 126 7.392669 5 C s
102 6.303632 4 C px 132 -5.988588 5 C py
304 5.753982 11 O s 14 -5.529622 1 O s
Vector 155 Occ=0.000000D+00 E= 1.026103D+00
MO Center= -2.9D-01, -4.2D-01, -7.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.500129 3 C s 97 -10.117729 4 C s
68 8.186385 3 C s 130 -8.000331 5 C s
132 -6.101270 5 C py 101 5.060942 4 C s
128 5.055155 5 C py 102 4.581575 4 C px
213 4.527223 8 N s 275 -4.499842 10 O s
Vector 156 Occ=0.000000D+00 E= 1.041691D+00
MO Center= 1.9D-01, -3.9D-02, -1.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.189194 3 C s 101 14.879449 4 C s
130 -12.349236 5 C s 126 12.231668 5 C s
184 -10.440833 7 C s 132 -9.562770 5 C py
43 -9.244061 2 C s 159 -8.515824 6 C s
45 -7.386494 2 C py 155 -7.178845 6 C s
Vector 157 Occ=0.000000D+00 E= 1.048240D+00
MO Center= 2.4D-01, -1.1D-01, -1.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 23.062853 5 C s 97 -21.774603 4 C s
68 21.306776 3 C s 39 -16.441918 2 C s
155 -14.820540 6 C s 184 11.522389 7 C s
99 8.571492 4 C py 127 -8.538864 5 C px
72 -7.950232 3 C s 70 -7.761403 3 C py
Vector 158 Occ=0.000000D+00 E= 1.051299D+00
MO Center= 1.3D-01, 6.9D-02, 2.3D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -9.600210 3 C s 39 9.250758 2 C s
130 6.841750 5 C s 184 -6.644358 7 C s
97 6.289424 4 C s 132 5.878436 5 C py
155 5.334761 6 C s 102 -5.086821 4 C px
213 -4.694333 8 N s 68 -4.193149 3 C s
Vector 159 Occ=0.000000D+00 E= 1.055940D+00
MO Center= 9.9D-01, -6.7D-01, -3.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.670753 3 C s 155 13.275555 6 C s
39 12.489235 2 C s 68 -11.384448 3 C s
184 -9.681431 7 C s 130 -9.471285 5 C s
126 -8.662302 5 C s 97 7.544529 4 C s
132 -7.280429 5 C py 159 -7.254816 6 C s
Vector 160 Occ=0.000000D+00 E= 1.068227D+00
MO Center= -1.3D+00, 7.3D-02, 3.5D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.505408 6 C s 72 5.954480 3 C s
126 -5.357142 5 C s 130 -3.717802 5 C s
132 -3.624609 5 C py 156 2.973435 6 C px
128 2.789703 5 C py 157 2.727328 6 C py
101 2.443733 4 C s 159 -2.333435 6 C s
Vector 161 Occ=0.000000D+00 E= 1.072243D+00
MO Center= -2.5D-01, 1.2D-01, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.148952 2 C s 126 -15.089252 5 C s
97 14.316120 4 C s 184 -12.777943 7 C s
68 -12.299035 3 C s 155 7.512387 6 C s
186 -6.284803 7 C py 99 -6.009011 4 C py
101 5.244094 4 C s 157 4.809128 6 C py
Vector 162 Occ=0.000000D+00 E= 1.081018D+00
MO Center= 8.3D-02, -3.6D-01, 8.6D-04, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -17.850136 6 C s 126 17.245123 5 C s
184 13.350405 7 C s 39 -9.147309 2 C s
157 -8.995206 6 C py 68 7.776596 3 C s
186 5.797411 7 C py 72 5.151022 3 C s
128 -4.624717 5 C py 127 -4.259836 5 C px
Vector 163 Occ=0.000000D+00 E= 1.092424D+00
MO Center= -4.9D-01, 5.0D-02, -6.0D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.789200 2 C s 97 8.343537 4 C s
72 -8.297853 3 C s 126 -8.319365 5 C s
101 -6.224033 4 C s 275 -5.906358 10 O s
130 5.819253 5 C s 157 5.164013 6 C py
214 -4.620393 8 N px 186 -4.358853 7 C py
Vector 164 Occ=0.000000D+00 E= 1.095919D+00
MO Center= 6.6D-01, -4.7D-01, 3.4D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.246107 3 C s 275 -8.637040 10 O s
132 -5.756434 5 C py 130 -5.716215 5 C s
217 5.506879 8 N s 39 -5.127300 2 C s
159 -3.922663 6 C s 101 3.890219 4 C s
219 -3.618165 8 N py 246 3.458031 9 O s
Vector 165 Occ=0.000000D+00 E= 1.108875D+00
MO Center= -3.9D-01, 2.9D-01, 2.5D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 18.573069 7 C s 72 10.941760 3 C s
126 10.669366 5 C s 217 -9.607403 8 N s
155 -9.388832 6 C s 39 -9.033518 2 C s
186 8.826535 7 C py 157 -8.656591 6 C py
97 -8.340863 4 C s 101 8.143018 4 C s
Vector 166 Occ=0.000000D+00 E= 1.116273D+00
MO Center= -5.2D-02, 4.6D-01, 4.9D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.260501 5 C s 101 -9.105912 4 C s
43 8.719439 2 C s 73 5.147832 3 C px
39 -4.687625 2 C s 45 4.445978 2 C py
68 3.806071 3 C s 156 -3.672549 6 C px
157 -3.685542 6 C py 128 -3.645235 5 C py
Vector 167 Occ=0.000000D+00 E= 1.127574D+00
MO Center= -8.3D-02, -6.1D-02, -6.8D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 21.753221 7 C s 68 13.163234 3 C s
155 -12.985304 6 C s 39 -11.522651 2 C s
97 -7.992949 4 C s 156 7.945046 6 C px
126 6.615551 5 C s 127 -6.606458 5 C px
186 6.541101 7 C py 157 -6.046744 6 C py
Vector 168 Occ=0.000000D+00 E= 1.132964D+00
MO Center= 2.9D-01, 5.1D-01, -1.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -13.271462 4 C s 97 -12.480163 4 C s
43 12.317115 2 C s 68 11.253593 3 C s
217 -8.290746 8 N s 73 7.109707 3 C px
45 6.072335 2 C py 99 6.005384 4 C py
128 5.401148 5 C py 156 5.285945 6 C px
Vector 169 Occ=0.000000D+00 E= 1.150496D+00
MO Center= -2.3D-01, -4.2D-02, -1.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.038888 4 C s 184 -11.609614 7 C s
155 7.999366 6 C s 101 -6.468831 4 C s
43 6.069945 2 C s 185 -5.809518 7 C px
39 -5.484510 2 C s 69 -4.661836 3 C px
68 -4.513503 3 C s 127 4.300141 5 C px
Vector 170 Occ=0.000000D+00 E= 1.155747D+00
MO Center= 2.0D-01, -2.4D-01, 3.0D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -12.145172 5 C s 217 -11.569595 8 N s
39 11.393862 2 C s 184 -11.421841 7 C s
72 -9.997003 3 C s 246 9.507652 9 O s
97 9.368367 4 C s 155 9.380072 6 C s
130 7.945100 5 C s 40 6.925821 2 C px
Vector 171 Occ=0.000000D+00 E= 1.164012D+00
MO Center= -5.4D-01, 2.2D-01, 2.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.971201 3 C s 184 12.939476 7 C s
97 -11.084709 4 C s 155 -8.163394 6 C s
40 -7.130915 2 C px 101 7.055738 4 C s
43 -5.554408 2 C s 70 -5.538918 3 C py
156 4.712967 6 C px 186 4.544659 7 C py
Vector 172 Occ=0.000000D+00 E= 1.181594D+00
MO Center= -6.7D-01, 5.5D-01, 4.6D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 11.262793 2 C px 68 -9.859299 3 C s
10 9.034049 1 O s 126 -8.248012 5 C s
72 -8.041059 3 C s 97 7.741813 4 C s
101 -7.483784 4 C s 70 6.594621 3 C py
184 -5.378410 7 C s 39 5.303931 2 C s
Vector 173 Occ=0.000000D+00 E= 1.190183D+00
MO Center= -1.8D-01, 1.3D+00, -1.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 19.857936 3 C s 155 -12.749162 6 C s
97 -10.190666 4 C s 184 8.733422 7 C s
39 -7.002010 2 C s 98 6.860180 4 C px
157 -5.975676 6 C py 127 -5.145038 5 C px
69 5.030135 3 C px 70 -4.930090 3 C py
Vector 174 Occ=0.000000D+00 E= 1.208313D+00
MO Center= 3.7D-01, -3.8D-01, -1.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.714670 10 O s 217 -8.648816 8 N s
126 -7.668496 5 C s 97 7.387945 4 C s
39 7.298041 2 C s 68 -6.633533 3 C s
155 5.457843 6 C s 127 4.874156 5 C px
219 4.846404 8 N py 99 -4.514449 4 C py
Vector 175 Occ=0.000000D+00 E= 1.210480D+00
MO Center= -3.1D-01, -2.3D-01, 5.9D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.010925 5 C s 275 11.019262 10 O s
72 -10.446911 3 C s 68 7.439018 3 C s
130 6.737347 5 C s 246 -6.672022 9 O s
132 6.230156 5 C py 156 -6.044218 6 C px
217 -5.910313 8 N s 127 -5.712562 5 C px
Vector 176 Occ=0.000000D+00 E= 1.223186D+00
MO Center= 6.0D-01, 9.9D-02, -9.1D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.789361 2 C s 217 -9.798391 8 N s
101 7.865183 4 C s 43 -6.213855 2 C s
184 -5.825554 7 C s 213 5.487275 8 N s
271 -4.613056 10 O s 242 -4.484014 9 O s
275 4.459721 10 O s 73 -4.298649 3 C px
Vector 177 Occ=0.000000D+00 E= 1.235514D+00
MO Center= 3.0D-01, -3.1D-01, -1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -16.191402 8 N s 246 15.799227 9 O s
126 15.210921 5 C s 39 -13.640800 2 C s
184 11.993154 7 C s 155 -8.362824 6 C s
218 -8.178761 8 N px 161 -7.252604 6 C py
40 -7.160389 2 C px 160 6.965499 6 C px
Vector 178 Occ=0.000000D+00 E= 1.237669D+00
MO Center= 2.4D-01, -5.3D-01, -5.2D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.654829 7 C s 39 -8.415623 2 C s
155 -7.122761 6 C s 40 -6.928626 2 C px
68 6.381850 3 C s 43 -5.963467 2 C s
10 -5.567949 1 O s 246 -5.193249 9 O s
102 -5.008919 4 C px 218 4.708529 8 N px
Vector 179 Occ=0.000000D+00 E= 1.264324D+00
MO Center= 4.3D-01, -6.0D-01, -1.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -11.682104 10 O s 72 11.069832 3 C s
126 8.676518 5 C s 246 8.416992 9 O s
39 -8.201574 2 C s 271 7.997074 10 O s
132 -7.910713 5 C py 242 -7.793785 9 O s
184 -7.039613 7 C s 130 -6.505673 5 C s
Vector 180 Occ=0.000000D+00 E= 1.271044D+00
MO Center= -1.6D-01, 6.9D-01, 6.0D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.497316 3 C s 155 -15.282733 6 C s
43 -13.679129 2 C s 101 12.958240 4 C s
98 12.618811 4 C px 69 10.791976 3 C px
97 -9.676081 4 C s 128 -9.291955 5 C py
73 -8.822783 3 C px 72 -7.595193 3 C s
Vector 181 Occ=0.000000D+00 E= 1.276494D+00
MO Center= 4.2D-01, -2.3D-01, 3.7D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 23.776090 2 C s 68 -19.726687 3 C s
97 18.860270 4 C s 184 -16.368215 7 C s
127 13.760924 5 C px 155 13.538736 6 C s
126 -11.519172 5 C s 157 9.436106 6 C py
186 -9.414709 7 C py 40 9.064429 2 C px
Vector 182 Occ=0.000000D+00 E= 1.288897D+00
MO Center= -2.2D-01, 1.8D-02, 2.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.459953 4 C s 69 -7.514411 3 C px
155 -6.666096 6 C s 217 6.686229 8 N s
41 -5.687273 2 C py 43 5.098851 2 C s
101 -5.026022 4 C s 72 4.876467 3 C s
102 4.896873 4 C px 213 -4.782441 8 N s
Vector 183 Occ=0.000000D+00 E= 1.299822D+00
MO Center= -7.3D-01, 2.9D-01, 7.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 13.754841 6 C s 184 10.237001 7 C s
72 -9.644661 3 C s 217 -9.203446 8 N s
68 -8.383308 3 C s 41 8.125012 2 C py
39 -6.465545 2 C s 130 6.337869 5 C s
126 -6.236527 5 C s 97 5.613840 4 C s
Vector 184 Occ=0.000000D+00 E= 1.318915D+00
MO Center= -5.1D-01, 3.1D-01, 8.3D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.242271 3 C s 39 -12.591026 2 C s
97 -12.385262 4 C s 126 9.723803 5 C s
70 -5.129054 3 C py 99 5.147613 4 C py
40 -4.987696 2 C px 127 -4.897257 5 C px
10 -4.403827 1 O s 155 4.367567 6 C s
Vector 185 Occ=0.000000D+00 E= 1.330361D+00
MO Center= -5.7D-02, 4.0D-01, 6.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.834836 6 C s 184 -12.551711 7 C s
97 -11.641005 4 C s 68 10.844294 3 C s
156 -6.221266 6 C px 126 4.892068 5 C s
217 -4.879371 8 N s 185 -4.778474 7 C px
98 4.192848 4 C px 151 -3.800697 6 C s
Vector 186 Occ=0.000000D+00 E= 1.347367D+00
MO Center= -5.3D-01, 8.4D-01, 7.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.884243 6 C s 184 -8.336368 7 C s
39 6.224528 2 C s 126 -6.251086 5 C s
186 -4.933653 7 C py 40 4.383153 2 C px
10 3.940621 1 O s 157 3.728442 6 C py
68 -3.418088 3 C s 72 -3.296123 3 C s
Vector 187 Occ=0.000000D+00 E= 1.354256D+00
MO Center= 1.7D-01, 1.2D+00, 6.2D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 21.537188 7 C s 155 -14.254958 6 C s
97 -9.669959 4 C s 127 -9.551558 5 C px
156 8.498170 6 C px 39 -8.035814 2 C s
157 -7.432645 6 C py 300 6.382674 11 O s
213 -6.234661 8 N s 40 -6.203583 2 C px
Vector 188 Occ=0.000000D+00 E= 1.368881D+00
MO Center= -4.1D-01, 1.4D+00, 7.0D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.187751 5 C s 68 -9.898641 3 C s
155 -8.275142 6 C s 98 -6.734006 4 C px
69 -6.411880 3 C px 41 -5.664353 2 C py
99 5.037860 4 C py 74 -4.660377 3 C py
128 4.198249 5 C py 70 -3.515415 3 C py
Vector 189 Occ=0.000000D+00 E= 1.380219D+00
MO Center= -1.0D+00, 9.2D-01, 1.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 13.983654 6 C px 128 12.446679 5 C py
185 9.487345 7 C px 39 -9.119047 2 C s
184 8.354459 7 C s 126 -6.868657 5 C s
98 -6.469134 4 C px 41 -6.372376 2 C py
70 -6.055224 3 C py 157 5.795277 6 C py
Vector 190 Occ=0.000000D+00 E= 1.400108D+00
MO Center= -1.3D-01, 4.1D-01, 3.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 23.626650 5 C s 39 14.056812 2 C s
97 -12.372725 4 C s 155 -11.093794 6 C s
127 -9.209997 5 C px 101 7.602909 4 C s
184 -6.686972 7 C s 300 6.687372 11 O s
72 5.940292 3 C s 99 5.670961 4 C py
Vector 191 Occ=0.000000D+00 E= 1.403931D+00
MO Center= 3.7D-01, 6.6D-01, -1.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.527914 4 C s 126 -10.027214 5 C s
127 9.822555 5 C px 155 8.991883 6 C s
72 -7.942902 3 C s 300 -7.620856 11 O s
157 5.996768 6 C py 130 5.917506 5 C s
304 -4.358001 11 O s 69 -4.331829 3 C px
Vector 192 Occ=0.000000D+00 E= 1.410756D+00
MO Center= -9.5D-02, 6.2D-01, 6.0D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -10.735064 3 C s 39 10.678158 2 C s
130 9.781438 5 C s 43 -9.315905 2 C s
102 -9.301742 4 C px 73 -7.841214 3 C px
155 7.841028 6 C s 184 -7.722522 7 C s
101 7.137404 4 C s 132 6.311649 5 C py
Vector 193 Occ=0.000000D+00 E= 1.422244D+00
MO Center= -1.2D+00, 4.5D-01, 1.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.640686 3 C s 41 -12.390878 2 C py
185 10.657227 7 C px 157 8.581955 6 C py
128 8.338907 5 C py 156 7.593047 6 C px
70 -7.124604 3 C py 97 -7.135351 4 C s
10 -6.387575 1 O s 72 6.064569 3 C s
Vector 194 Occ=0.000000D+00 E= 1.447089D+00
MO Center= -2.3D-01, 6.5D-01, 6.8D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 24.661810 2 C s 155 22.318451 6 C s
184 -22.039266 7 C s 97 20.935032 4 C s
68 -20.697188 3 C s 126 -20.096456 5 C s
72 10.919309 3 C s 43 10.124572 2 C s
102 8.560117 4 C px 186 -8.376699 7 C py
Vector 195 Occ=0.000000D+00 E= 1.460699D+00
MO Center= 1.5D-01, -3.2D-01, 2.8D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 21.224275 6 C s 39 16.482533 2 C s
184 -15.273663 7 C s 126 -12.573536 5 C s
68 -12.333968 3 C s 97 11.757359 4 C s
186 -5.891847 7 C py 40 5.771921 2 C px
127 5.522914 5 C px 98 -4.518612 4 C px
Vector 196 Occ=0.000000D+00 E= 1.467471D+00
MO Center= -2.9D-01, 4.6D-01, 6.1D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 28.939538 7 C s 155 -22.087667 6 C s
126 19.971322 5 C s 68 17.390493 3 C s
97 -17.180019 4 C s 43 15.594157 2 C s
101 -15.052688 4 C s 39 -14.689796 2 C s
156 11.764443 6 C px 102 11.652127 4 C px
Vector 197 Occ=0.000000D+00 E= 1.485008D+00
MO Center= 4.4D-01, 1.3D+00, -9.2D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 25.036518 4 C s 68 -19.079649 3 C s
39 16.653767 2 C s 126 -16.115316 5 C s
155 15.056065 6 C s 184 -14.111745 7 C s
156 -6.747596 6 C px 127 6.506214 5 C px
132 -5.208813 5 C py 185 -5.187705 7 C px
Vector 198 Occ=0.000000D+00 E= 1.515208D+00
MO Center= -1.0D-01, 4.2D-01, 4.2D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.134545 5 C s 157 -7.303427 6 C py
213 -5.318282 8 N s 73 -5.098756 3 C px
130 4.598865 5 C s 72 -4.202014 3 C s
127 -3.949310 5 C px 41 3.794893 2 C py
70 3.662223 3 C py 185 -3.280412 7 C px
Vector 199 Occ=0.000000D+00 E= 1.539656D+00
MO Center= 2.4D-01, -6.2D-01, -4.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.346543 3 C s 97 -6.268323 4 C s
43 -6.218908 2 C s 102 -5.072909 4 C px
73 -4.670221 3 C px 185 4.489560 7 C px
41 -4.456187 2 C py 132 3.977104 5 C py
101 3.846078 4 C s 190 3.859301 7 C py
Vector 200 Occ=0.000000D+00 E= 1.562888D+00
MO Center= 1.7D-02, -7.7D-01, 7.9D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -12.657923 8 N s 126 12.358397 5 C s
155 -11.509042 6 C s 157 -10.119964 6 C py
97 -9.928730 4 C s 127 -8.802653 5 C px
184 7.500825 7 C s 156 6.919514 6 C px
68 6.206018 3 C s 101 5.367472 4 C s
Vector 201 Occ=0.000000D+00 E= 1.611946D+00
MO Center= -4.1D-01, -1.0D-01, 8.8D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.448713 7 C s 101 -5.370591 4 C s
43 5.183987 2 C s 73 4.046647 3 C px
97 -4.008049 4 C s 156 2.958031 6 C px
213 -2.952384 8 N s 45 2.741233 2 C py
351 -2.610140 15 H s 190 -2.511483 7 C py
Vector 202 Occ=0.000000D+00 E= 1.639044D+00
MO Center= 3.2D-01, -3.8D-01, 5.9D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.343666 3 C s 102 3.512741 4 C px
132 -3.362548 5 C py 130 -3.081141 5 C s
184 3.005775 7 C s 43 2.978703 2 C s
39 -2.958723 2 C s 73 2.759859 3 C px
97 2.393993 4 C s 215 2.405499 8 N py
Vector 203 Occ=0.000000D+00 E= 1.654918D+00
MO Center= -3.2D-02, -3.6D-01, -2.4D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.122890 4 C s 126 -5.743252 5 C s
68 -5.567841 3 C s 157 5.499835 6 C py
184 -5.421412 7 C s 69 -4.080986 3 C px
127 3.863216 5 C px 98 -3.839909 4 C px
39 3.627326 2 C s 213 3.539844 8 N s
Vector 204 Occ=0.000000D+00 E= 1.706505D+00
MO Center= 1.0D+00, -3.3D-01, -1.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.702339 8 N s 157 5.576373 6 C py
215 5.401990 8 N py 68 4.525132 3 C s
155 -4.440485 6 C s 214 -3.374576 8 N px
97 -3.347833 4 C s 39 -3.041399 2 C s
40 -2.504070 2 C px 72 2.155711 3 C s
Vector 205 Occ=0.000000D+00 E= 1.741513D+00
MO Center= 3.9D-01, -8.1D-01, -8.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.210153 7 C s 156 6.155266 6 C px
155 -4.492937 6 C s 214 -4.222231 8 N px
39 -3.779206 2 C s 242 3.269241 9 O s
271 -3.203927 10 O s 185 2.967586 7 C px
216 2.443994 8 N pz 40 -2.260198 2 C px
Vector 206 Occ=0.000000D+00 E= 1.751759D+00
MO Center= -6.6D-01, 2.0D-01, 4.1D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 6.812343 6 C py 213 5.273868 8 N s
215 4.735518 8 N py 184 -4.695012 7 C s
126 -4.370865 5 C s 72 3.976339 3 C s
156 -3.863879 6 C px 127 3.442246 5 C px
132 -2.646265 5 C py 101 2.572889 4 C s
Vector 207 Occ=0.000000D+00 E= 1.758062D+00
MO Center= -4.6D-02, -4.1D-01, 8.7D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.765538 5 C s 97 -3.321455 4 C s
214 3.137354 8 N px 242 -2.699194 9 O s
157 -2.682618 6 C py 127 -2.420748 5 C px
271 2.362815 10 O s 184 -2.214854 7 C s
216 -2.046564 8 N pz 155 -1.881797 6 C s
Vector 208 Occ=0.000000D+00 E= 1.801983D+00
MO Center= 7.3D-01, -9.4D-01, -1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 16.135619 8 N s 217 -8.767863 8 N s
157 4.902589 6 C py 209 -3.490700 8 N s
126 -3.414721 5 C s 215 2.981710 8 N py
232 -2.826775 8 N dzz 102 2.810259 4 C px
72 2.666293 3 C s 43 2.625937 2 C s
Vector 209 Occ=0.000000D+00 E= 1.863251D+00
MO Center= -1.7D-01, 1.4D+00, 7.8D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.597117 3 C s 98 5.202337 4 C px
97 -4.872688 4 C s 112 4.743560 4 C dxy
69 4.592500 3 C px 83 4.586273 3 C dxy
156 -3.162280 6 C px 43 -2.989922 2 C s
101 2.856383 4 C s 128 -2.696542 5 C py
Vector 210 Occ=0.000000D+00 E= 1.873105D+00
MO Center= 2.1D-02, 4.3D-01, 6.0D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.716888 8 N s 43 1.870799 2 C s
156 1.743695 6 C px 144 1.730034 5 C dyz
185 1.692747 7 C px 217 -1.665073 8 N s
97 1.624976 4 C s 209 -1.579880 8 N s
171 1.557812 6 C dxz 57 -1.533339 2 C dyz
Vector 211 Occ=0.000000D+00 E= 1.883108D+00
MO Center= 1.1D-01, 1.7D-01, 4.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.936603 3 C s 184 4.537697 7 C s
155 -3.544862 6 C s 101 3.095479 4 C s
56 -2.830422 2 C dyy 130 -2.806552 5 C s
132 -2.804842 5 C py 68 2.696122 3 C s
40 -2.371995 2 C px 156 2.372904 6 C px
Vector 212 Occ=0.000000D+00 E= 1.907015D+00
MO Center= -3.4D-01, 3.2D-01, -6.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.078674 4 C s 68 -4.099887 3 C s
127 4.066985 5 C px 126 -4.046116 5 C s
157 3.723708 6 C py 155 3.536393 6 C s
213 -3.337613 8 N s 39 3.022040 2 C s
143 -2.778672 5 C dyy 184 -2.602479 7 C s
Vector 213 Occ=0.000000D+00 E= 1.917586D+00
MO Center= -1.0D+00, 4.0D-01, 1.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.919297 4 C s 68 -8.004008 3 C s
184 -7.268052 7 C s 155 6.647707 6 C s
127 6.540066 5 C px 126 -5.960714 5 C s
39 5.898253 2 C s 40 5.025350 2 C px
56 4.743288 2 C dyy 157 4.662250 6 C py
Vector 214 Occ=0.000000D+00 E= 1.941621D+00
MO Center= -3.6D-01, -7.4D-03, 1.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.117096 6 C s 128 2.066180 5 C py
69 -1.918069 3 C px 198 1.906708 7 C dxx
68 -1.873807 3 C s 98 -1.846559 4 C px
56 -1.744729 2 C dyy 199 1.748521 7 C dxy
156 1.625820 6 C px 97 1.553104 4 C s
Vector 215 Occ=0.000000D+00 E= 1.968190D+00
MO Center= -5.3D-02, -4.7D-01, -6.4D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.020532 7 C s 97 -7.401151 4 C s
68 7.000969 3 C s 155 -7.024146 6 C s
156 6.052093 6 C px 40 -5.789676 2 C px
39 -4.868060 2 C s 185 4.524736 7 C px
127 -3.887781 5 C px 201 3.128434 7 C dyy
Vector 216 Occ=0.000000D+00 E= 2.031336D+00
MO Center= -7.6D-01, 4.9D-01, 1.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -6.849696 7 C s 39 6.425554 2 C s
213 6.145258 8 N s 101 -5.450374 4 C s
43 5.243468 2 C s 156 -5.068606 6 C px
127 4.697954 5 C px 155 4.663516 6 C s
53 -4.530851 2 C dxx 97 3.879069 4 C s
Vector 217 Occ=0.000000D+00 E= 2.066336D+00
MO Center= 8.7D-01, -1.2D+00, -1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.838965 4 C s 157 -2.674635 6 C py
156 -2.483832 6 C px 72 2.438158 3 C s
213 -2.365176 8 N s 128 -2.339227 5 C py
126 2.289298 5 C s 43 -2.222257 2 C s
184 -2.172653 7 C s 142 -1.681492 5 C dxz
Vector 218 Occ=0.000000D+00 E= 2.120153D+00
MO Center= -1.3D-01, 4.2D-01, 1.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.726486 3 C s 213 6.072583 8 N s
102 5.618506 4 C px 199 5.227056 7 C dxy
170 4.919723 6 C dxy 130 -4.804492 5 C s
331 4.819821 13 H s 85 -4.735759 3 C dyy
351 -4.629495 15 H s 64 -4.569368 3 C s
Vector 219 Occ=0.000000D+00 E= 2.167105D+00
MO Center= 2.6D-01, -4.3D-01, -3.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 6.623005 4 C dxy 341 -6.567595 14 H s
83 6.183373 3 C dxy 331 6.209569 13 H s
10 -5.348369 1 O s 140 -5.111568 5 C dxx
114 5.044482 4 C dyy 85 -4.727188 3 C dyy
351 4.669467 15 H s 199 -4.530403 7 C dxy
Vector 220 Occ=0.000000D+00 E= 2.193146D+00
MO Center= 8.7D-01, -1.4D+00, -1.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.570229 8 N s 72 -3.131037 3 C s
232 -3.045799 8 N dzz 130 2.980241 5 C s
43 -2.906660 2 C s 73 -2.721670 3 C px
230 -2.580625 8 N dyy 101 2.539982 4 C s
102 -2.490787 4 C px 209 -2.484634 8 N s
Vector 221 Occ=0.000000D+00 E= 2.252394D+00
MO Center= -1.5D+00, 2.8D-01, 2.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.115625 3 C s 321 -5.920221 12 H s
10 5.438615 1 O s 43 5.422774 2 C s
130 -5.348774 5 C s 73 5.260674 3 C px
39 -4.608089 2 C s 102 4.541382 4 C px
101 -4.342817 4 C s 12 4.160366 1 O py
Vector 222 Occ=0.000000D+00 E= 2.272397D+00
MO Center= 1.2D+00, 4.4D-01, -1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 11.147462 11 O s 72 -7.724688 3 C s
361 -7.142691 16 H s 68 5.918524 3 C s
302 5.269937 11 O py 130 5.062405 5 C s
213 -5.084485 8 N s 39 -4.888858 2 C s
132 4.897653 5 C py 184 4.436114 7 C s
Vector 223 Occ=0.000000D+00 E= 2.304857D+00
MO Center= 4.5D-01, -4.5D-02, -8.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 -4.781121 11 O s 127 4.467141 5 C px
170 3.944550 6 C dxy 155 3.882730 6 C s
72 3.215552 3 C s 101 3.192460 4 C s
199 2.832862 7 C dxy 301 2.739292 11 O px
97 2.584794 4 C s 43 -2.324798 2 C s
Vector 224 Occ=0.000000D+00 E= 2.349768D+00
MO Center= -6.4D-01, 6.0D-01, 9.6D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.621386 1 O s 300 -8.333106 11 O s
97 5.198331 4 C s 53 -5.087551 2 C dxx
184 -4.958251 7 C s 140 4.824929 5 C dxx
127 4.775881 5 C px 40 4.718521 2 C px
155 4.739958 6 C s 68 -4.488134 3 C s
Vector 225 Occ=0.000000D+00 E= 2.397491D+00
MO Center= -6.6D-01, 6.2D-01, 1.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.943683 1 O s 101 -7.633380 4 C s
126 7.221469 5 C s 43 6.371426 2 C s
157 -5.224151 6 C py 213 -5.092016 8 N s
53 -4.774294 2 C dxx 127 -4.557936 5 C px
140 -4.000039 5 C dxx 300 3.956790 11 O s
Vector 226 Occ=0.000000D+00 E= 2.430714D+00
MO Center= 1.4D+00, -1.8D+00, -3.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.373845 9 O s 217 6.120920 8 N s
213 -5.485897 8 N s 271 4.723833 10 O s
155 -3.334872 6 C s 243 -3.349888 9 O px
72 -2.737759 3 C s 215 2.716329 8 N py
214 -2.552154 8 N px 245 2.184904 9 O pz
Vector 227 Occ=0.000000D+00 E= 2.438170D+00
MO Center= -2.5D-01, -3.9D-01, 1.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.871769 3 C s 83 5.824509 3 C dxy
112 5.837601 4 C dxy 331 5.392317 13 H s
271 4.871863 10 O s 341 -4.807875 14 H s
97 -4.778525 4 C s 126 4.480722 5 C s
242 -4.309658 9 O s 72 4.218521 3 C s
Vector 228 Occ=0.000000D+00 E= 2.460101D+00
MO Center= 1.0D-01, -9.0D-02, 2.2D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -8.504874 3 C s 39 7.980614 2 C s
130 6.319906 5 C s 83 -6.141863 3 C dxy
112 -5.878851 4 C dxy 199 5.656976 7 C dxy
68 -5.600742 3 C s 126 -5.248850 5 C s
97 5.174444 4 C s 170 4.910656 6 C dxy
Vector 229 Occ=0.000000D+00 E= 2.468343D+00
MO Center= 5.9D-01, 6.5D-01, -2.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 -6.861582 11 O s 97 6.694302 4 C s
68 -5.520210 3 C s 341 4.553108 14 H s
127 4.399692 5 C px 112 -4.302844 4 C dxy
331 -4.285246 13 H s 83 -4.031385 3 C dxy
141 -4.048192 5 C dxy 114 -3.979019 4 C dyy
Vector 230 Occ=0.000000D+00 E= 2.509660D+00
MO Center= 3.3D-01, -4.2D-01, -2.4D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.851522 4 C s 72 6.353133 3 C s
43 -6.074051 2 C s 130 -4.171441 5 C s
45 -3.767449 2 C py 271 3.502499 10 O s
132 -3.362608 5 C py 159 -3.212318 6 C s
199 -3.091358 7 C dxy 242 -2.974662 9 O s
Vector 231 Occ=0.000000D+00 E= 2.525993D+00
MO Center= -3.7D-01, 5.5D-01, 8.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.456798 3 C s 101 5.262657 4 C s
43 -3.846896 2 C s 130 -3.651106 5 C s
199 -3.212450 7 C dxy 132 -2.949851 5 C py
170 -2.727025 6 C dxy 45 -2.689681 2 C py
351 2.459119 15 H s 159 -2.402620 6 C s
Vector 232 Occ=0.000000D+00 E= 2.601825D+00
MO Center= 1.1D+00, -1.7D+00, -2.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.147170 8 N s 300 -3.846255 11 O s
157 3.501357 6 C py 155 3.448035 6 C s
126 -3.139743 5 C s 127 2.934378 5 C px
169 -2.904940 6 C dxx 228 2.774760 8 N dxy
184 -2.615887 7 C s 275 -2.610394 10 O s
Vector 233 Occ=0.000000D+00 E= 2.658973D+00
MO Center= -2.3D+00, 9.3D-01, 3.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.540687 3 C s 72 -3.391069 3 C s
39 3.055299 2 C s 14 -2.984728 1 O s
130 2.906530 5 C s 199 -2.427942 7 C dxy
351 2.151106 15 H s 44 -2.132405 2 C px
11 -2.021666 1 O px 56 -2.010411 2 C dyy
Vector 234 Occ=0.000000D+00 E= 2.684653D+00
MO Center= 1.2D+00, 9.1D-01, -1.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.633736 5 C s 156 -2.879605 6 C px
185 -2.892884 7 C px 128 -2.774490 5 C py
157 -2.553548 6 C py 97 2.290538 4 C s
304 -2.228552 11 O s 141 2.184431 5 C dxy
184 -2.160825 7 C s 131 2.131604 5 C px
Vector 235 Occ=0.000000D+00 E= 2.710045D+00
MO Center= -7.8D-01, 1.5D+00, 1.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.257521 3 C s 67 1.106810 3 C pz
184 1.071086 7 C s 97 -1.064895 4 C s
155 -0.891257 6 C s 63 -0.815483 3 C pz
96 0.782735 4 C pz 39 -0.723149 2 C s
38 -0.697532 2 C pz 351 0.686093 15 H s
Vector 236 Occ=0.000000D+00 E= 2.738659D+00
MO Center= -6.5D-01, 1.2D+00, 1.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.428078 5 C s 213 -1.408026 8 N s
157 -1.128875 6 C py 96 1.082059 4 C pz
185 -0.910667 7 C px 39 -0.842058 2 C s
38 -0.826834 2 C pz 67 -0.828325 3 C pz
72 0.825384 3 C s 92 -0.773108 4 C pz
Vector 237 Occ=0.000000D+00 E= 2.782332D+00
MO Center= 1.3D-01, 3.5D-01, -1.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.067790 8 N s 72 1.811447 3 C s
213 1.816816 8 N s 246 -1.650377 9 O s
125 1.384454 5 C pz 130 -1.250331 5 C s
300 -1.221415 11 O s 160 -1.062064 6 C px
183 -1.048337 7 C pz 121 -0.956609 5 C pz
Vector 238 Occ=0.000000D+00 E= 2.804692D+00
MO Center= -4.1D-01, 5.2D-01, 6.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.764417 3 C s 101 3.258737 4 C s
130 -2.864082 5 C s 132 -2.513304 5 C py
331 2.348248 13 H s 341 2.043932 14 H s
300 -1.755983 11 O s 40 -1.685457 2 C px
68 1.667351 3 C s 159 -1.672604 6 C s
Vector 239 Occ=0.000000D+00 E= 2.838708D+00
MO Center= -2.5D-01, 1.5D+00, 4.8D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.185334 5 C s 341 -3.631576 14 H s
184 -3.606660 7 C s 40 3.481014 2 C px
331 -3.311470 13 H s 127 -3.200887 5 C px
39 3.091629 2 C s 155 -2.840804 6 C s
128 -2.540396 5 C py 68 -2.412389 3 C s
Vector 240 Occ=0.000000D+00 E= 2.915885D+00
MO Center= -4.5D-01, 9.6D-01, 6.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.558014 3 C s 101 2.516419 4 C s
184 2.261110 7 C s 126 -1.893146 5 C s
43 -1.691770 2 C s 39 -1.485682 2 C s
132 -1.472704 5 C py 156 1.428398 6 C px
130 -1.371565 5 C s 218 -1.374302 8 N px
Vector 241 Occ=0.000000D+00 E= 2.935288D+00
MO Center= -7.9D-01, 1.4D-01, 1.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.075717 7 C s 186 5.481681 7 C py
155 -5.152925 6 C s 157 -4.547156 6 C py
97 4.520575 4 C s 351 4.503829 15 H s
68 -3.659254 3 C s 213 -3.433854 8 N s
275 -2.936663 10 O s 331 -2.931930 13 H s
Vector 242 Occ=0.000000D+00 E= 2.999520D+00
MO Center= -4.7D-01, 7.5D-01, 8.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.514074 8 N s 213 2.077196 8 N s
246 -2.085808 9 O s 275 -1.657382 10 O s
155 -1.595210 6 C s 72 1.544544 3 C s
130 -1.355973 5 C s 39 1.083079 2 C s
159 -1.039771 6 C s 300 -0.844060 11 O s
Vector 243 Occ=0.000000D+00 E= 3.012237D+00
MO Center= -3.7D-01, 8.3D-01, 5.9D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.168999 8 N s 101 -0.852910 4 C s
125 0.833726 5 C pz 213 0.780336 8 N s
86 -0.748486 3 C dyz 96 -0.722591 4 C pz
275 -0.642506 10 O s 72 -0.636328 3 C s
46 -0.626097 2 C pz 67 0.629165 3 C pz
Vector 244 Occ=0.000000D+00 E= 3.036206D+00
MO Center= -3.1D-01, 8.1D-01, 4.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.553672 5 C s 217 -1.504313 8 N s
72 1.477605 3 C s 213 -1.421868 8 N s
157 -1.110814 6 C py 101 1.093200 4 C s
246 0.991810 9 O s 127 -0.947566 5 C px
132 -0.940749 5 C py 130 -0.932598 5 C s
Vector 245 Occ=0.000000D+00 E= 3.088129D+00
MO Center= -1.2D+00, 7.5D-01, 1.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.866289 1 O s 300 6.019488 11 O s
126 4.701362 5 C s 157 -3.927799 6 C py
14 -3.526593 1 O s 101 -3.370412 4 C s
213 -3.357851 8 N s 43 3.153837 2 C s
127 -3.145205 5 C px 155 -2.948246 6 C s
Vector 246 Occ=0.000000D+00 E= 3.148112D+00
MO Center= 9.2D-01, -1.3D+00, -2.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.937686 8 N s 246 -7.977314 9 O s
242 7.799560 9 O s 271 4.889483 10 O s
275 -4.200261 10 O s 161 3.393370 6 C py
155 3.038465 6 C s 160 -2.780169 6 C px
351 -2.365824 15 H s 157 2.340493 6 C py
Vector 247 Occ=0.000000D+00 E= 3.165400D+00
MO Center= -3.7D-01, 1.1D+00, 7.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 2.934884 11 O s 246 -2.717249 9 O s
217 2.520423 8 N s 68 -2.226837 3 C s
155 -2.018363 6 C s 242 1.922650 9 O s
10 1.891391 1 O s 97 -1.585925 4 C s
40 1.389482 2 C px 218 1.287122 8 N px
Vector 248 Occ=0.000000D+00 E= 3.171792D+00
MO Center= 6.2D-01, -6.1D-01, -6.7D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.088138 10 O s 246 -7.984162 9 O s
97 7.928154 4 C s 300 -6.933205 11 O s
271 -6.891498 10 O s 242 6.555197 9 O s
184 -5.896051 7 C s 155 5.852096 6 C s
68 -5.456858 3 C s 218 4.476597 8 N px
Vector 249 Occ=0.000000D+00 E= 3.179485D+00
MO Center= 1.2D-01, -3.4D-01, 1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.241705 7 C s 275 8.611180 10 O s
300 8.312757 11 O s 68 8.180217 3 C s
97 -7.724445 4 C s 271 -7.417649 10 O s
155 -6.909405 6 C s 10 -5.273338 1 O s
72 -4.853911 3 C s 246 -4.733626 9 O s
Vector 250 Occ=0.000000D+00 E= 3.213738D+00
MO Center= -1.9D-01, 5.6D-01, -5.0D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.897537 9 O s 242 -5.413935 9 O s
10 4.790869 1 O s 300 3.436285 11 O s
217 -3.385161 8 N s 275 -3.358033 10 O s
218 -3.127869 8 N px 126 2.984945 5 C s
43 2.664126 2 C s 341 -2.351159 14 H s
Vector 251 Occ=0.000000D+00 E= 3.215419D+00
MO Center= -5.7D-01, 6.1D-01, 9.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.580845 10 O s 246 -4.062547 9 O s
126 -2.584162 5 C s 300 -2.553467 11 O s
218 2.517844 8 N px 271 -2.404348 10 O s
242 2.361080 9 O s 220 -1.744324 8 N pz
127 1.691802 5 C px 72 -1.574741 3 C s
Vector 252 Occ=0.000000D+00 E= 3.242650D+00
MO Center= -4.6D-01, 2.6D-01, 7.5D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.529544 3 C s 130 -6.013975 5 C s
102 5.020290 4 C px 73 4.096035 3 C px
132 -4.039600 5 C py 43 3.441761 2 C s
103 -2.999299 4 C py 44 -2.686621 2 C px
159 -2.367881 6 C s 14 -2.160048 1 O s
Vector 253 Occ=0.000000D+00 E= 3.243514D+00
MO Center= -3.8D-01, 1.0D+00, 6.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.087987 3 C s 184 1.975908 7 C s
97 -1.648626 4 C s 130 -1.473020 5 C s
155 -1.443058 6 C s 43 1.368068 2 C s
102 1.249291 4 C px 103 -1.247265 4 C py
73 1.215523 3 C px 101 -1.124971 4 C s
Vector 254 Occ=0.000000D+00 E= 3.258240D+00
MO Center= 1.4D-01, 8.1D-01, 3.8D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.894557 3 C s 300 4.128097 11 O s
101 3.912699 4 C s 97 -3.615250 4 C s
155 -3.598210 6 C s 43 -3.410456 2 C s
184 2.946316 7 C s 40 -2.871907 2 C px
103 2.715582 4 C py 74 -2.480096 3 C py
Vector 255 Occ=0.000000D+00 E= 3.269145D+00
MO Center= -2.1D-01, 6.7D-01, 3.3D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.805597 6 C s 97 -1.992499 4 C s
242 1.789841 9 O s 184 1.769777 7 C s
68 -1.145464 3 C s 128 1.129525 5 C py
72 1.071763 3 C s 213 -1.060812 8 N s
41 0.979782 2 C py 331 0.872634 13 H s
Vector 256 Occ=0.000000D+00 E= 3.292576D+00
MO Center= -4.6D-01, 5.7D-01, 8.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.093052 4 C s 155 -4.646864 6 C s
101 -4.315572 4 C s 217 4.196819 8 N s
184 -3.199608 7 C s 68 3.173937 3 C s
275 -3.098942 10 O s 43 2.965551 2 C s
72 -2.926772 3 C s 271 2.705562 10 O s
Vector 257 Occ=0.000000D+00 E= 3.296335D+00
MO Center= -4.2D-01, 1.3D+00, 6.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.508357 7 C s 10 -5.532851 1 O s
40 -4.024019 2 C px 39 -3.892227 2 C s
97 -3.851021 4 C s 217 -3.134997 8 N s
300 -3.003358 11 O s 331 2.839809 13 H s
128 2.590266 5 C py 242 -2.507810 9 O s
Vector 258 Occ=0.000000D+00 E= 3.312233D+00
MO Center= -7.3D-01, 4.8D-01, 1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.770182 3 C s 97 -4.606918 4 C s
101 4.355240 4 C s 126 4.161129 5 C s
155 4.088595 6 C s 184 -3.964223 7 C s
99 3.723373 4 C py 132 -3.558416 5 C py
130 -3.446199 5 C s 300 2.707745 11 O s
Vector 259 Occ=0.000000D+00 E= 3.328196D+00
MO Center= -4.2D-01, 7.8D-01, 6.3D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.385522 2 C s 10 2.368658 1 O s
40 2.278409 2 C px 72 2.282551 3 C s
157 -2.235651 6 C py 271 2.144551 10 O s
214 1.861939 8 N px 127 -1.784385 5 C px
130 -1.767336 5 C s 156 -1.616035 6 C px
Vector 260 Occ=0.000000D+00 E= 3.356110D+00
MO Center= -9.9D-01, 1.1D+00, 1.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.201087 2 C s 184 -5.172877 7 C s
10 4.374968 1 O s 126 -4.278890 5 C s
186 -3.575580 7 C py 155 3.328750 6 C s
351 -3.081491 15 H s 72 -2.946298 3 C s
157 2.728085 6 C py 40 2.560837 2 C px
Vector 261 Occ=0.000000D+00 E= 3.383209D+00
MO Center= -1.9D-01, 7.2D-01, 4.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.896160 3 C s 101 7.933432 4 C s
130 -6.242870 5 C s 43 -5.147671 2 C s
132 -5.021304 5 C py 159 -4.431409 6 C s
45 -3.917162 2 C py 160 -3.343077 6 C px
189 3.333192 7 C px 188 -3.314911 7 C s
Vector 262 Occ=0.000000D+00 E= 3.398472D+00
MO Center= 1.3D-01, 3.0D-01, -1.1D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.462975 5 C s 39 -5.096968 2 C s
72 -4.324125 3 C s 217 -4.127902 8 N s
68 4.044868 3 C s 97 -4.047175 4 C s
186 3.433837 7 C py 130 3.292030 5 C s
157 -3.288085 6 C py 132 3.252314 5 C py
Vector 263 Occ=0.000000D+00 E= 3.428965D+00
MO Center= -6.8D-01, 6.3D-01, 8.9D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.586054 2 C s 127 6.013595 5 C px
155 5.929575 6 C s 68 -5.396056 3 C s
184 -5.200350 7 C s 97 4.537476 4 C s
157 3.941255 6 C py 300 -3.729279 11 O s
126 -3.254416 5 C s 156 -3.182673 6 C px
Vector 264 Occ=0.000000D+00 E= 3.450763D+00
MO Center= -1.3D-01, 1.1D+00, 4.3D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.055258 4 C s 115 -0.951749 4 C dyz
68 -0.941310 3 C s 144 -0.848197 5 C dyz
84 -0.836221 3 C dxz 100 0.817328 4 C pz
109 0.804572 4 C dyz 39 0.782718 2 C s
78 0.772845 3 C dxz 138 0.768633 5 C dyz
Vector 265 Occ=0.000000D+00 E= 3.468411D+00
MO Center= -5.6D-01, 5.9D-01, 9.4D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -4.688744 4 C s 68 4.326859 3 C s
155 -3.988552 6 C s 184 3.899699 7 C s
126 3.854358 5 C s 39 -3.755890 2 C s
127 -2.982745 5 C px 217 -2.666014 8 N s
99 2.569594 4 C py 271 -2.409145 10 O s
Vector 266 Occ=0.000000D+00 E= 3.476244D+00
MO Center= -3.3D-01, 7.4D-01, 5.9D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.316467 2 C s 184 -3.047844 7 C s
101 2.005694 4 C s 72 1.946724 3 C s
68 -1.737374 3 C s 155 1.636151 6 C s
10 -1.507202 1 O s 300 -1.488485 11 O s
271 1.427696 10 O s 242 -1.306111 9 O s
Vector 267 Occ=0.000000D+00 E= 3.484484D+00
MO Center= -2.3D-01, 6.4D-01, 2.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.134520 3 C s 97 -11.082754 4 C s
39 -10.893904 2 C s 126 10.325990 5 C s
155 -8.948988 6 C s 184 7.606063 7 C s
40 -5.068180 2 C px 70 -4.993736 3 C py
99 4.332199 4 C py 186 4.182236 7 C py
Vector 268 Occ=0.000000D+00 E= 3.490796D+00
MO Center= -6.0D-01, 6.2D-01, 9.6D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.913251 2 C s 68 -4.559213 3 C s
184 -3.972282 7 C s 97 3.827402 4 C s
155 3.133115 6 C s 126 -2.946097 5 C s
40 2.413744 2 C px 70 2.124403 3 C py
186 -1.711011 7 C py 10 1.631568 1 O s
Vector 269 Occ=0.000000D+00 E= 3.503730D+00
MO Center= -4.3D-01, 6.2D-01, 6.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.349590 2 C s 68 -14.605401 3 C s
126 -12.618082 5 C s 184 -11.801250 7 C s
97 11.685515 4 C s 155 11.248944 6 C s
186 -6.255737 7 C py 40 6.150544 2 C px
70 5.982794 3 C py 157 4.841392 6 C py
Vector 270 Occ=0.000000D+00 E= 3.565415D+00
MO Center= -1.8D-01, 7.1D-01, 3.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.276963 2 C s 68 -4.596154 3 C s
184 -2.740825 7 C s 70 2.644908 3 C py
40 2.583112 2 C px 72 2.458107 3 C s
128 2.305888 5 C py 93 -2.040547 4 C s
141 -2.007438 5 C dxy 102 1.735964 4 C px
Vector 271 Occ=0.000000D+00 E= 3.599374D+00
MO Center= -3.4D-01, 6.3D-01, 6.5D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.376193 5 C s 97 -4.764867 4 C s
155 -3.951996 6 C s 157 -2.182949 6 C py
68 2.132698 3 C s 186 2.105495 7 C py
198 -2.020316 7 C dxx 127 -1.782164 5 C px
142 -1.724734 5 C dxz 56 1.713577 2 C dyy
Vector 272 Occ=0.000000D+00 E= 3.615049D+00
MO Center= -4.4D-01, 1.1D+00, 8.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.555793 5 C s 155 -4.381397 6 C s
184 3.916771 7 C s 97 -3.502290 4 C s
39 -2.907394 2 C s 68 2.661922 3 C s
127 -2.112288 5 C px 99 2.004989 4 C py
331 2.011229 13 H s 341 -1.889769 14 H s
Vector 273 Occ=0.000000D+00 E= 3.629659D+00
MO Center= -4.1D-01, 6.6D-01, 8.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.369742 6 C s 126 -3.561246 5 C s
184 -3.577777 7 C s 156 -3.467505 6 C px
185 -3.407178 7 C px 331 -3.147920 13 H s
114 -3.061947 4 C dyy 85 2.997837 3 C dyy
341 2.727100 14 H s 97 2.455550 4 C s
Vector 274 Occ=0.000000D+00 E= 3.641315D+00
MO Center= -3.8D-01, 1.4D+00, 6.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.547173 6 C s 184 -6.504476 7 C s
126 -5.978589 5 C s 97 5.840605 4 C s
99 -4.710626 4 C py 39 4.494685 2 C s
40 4.298012 2 C px 68 -4.259840 3 C s
127 4.100378 5 C px 70 3.977101 3 C py
Vector 275 Occ=0.000000D+00 E= 3.684901D+00
MO Center= -6.4D-01, 5.8D-01, 1.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.710461 5 C s 157 -5.412611 6 C py
127 -4.861403 5 C px 97 -4.113970 4 C s
155 -3.913344 6 C s 300 3.147591 11 O s
54 -3.065598 2 C dxy 217 -2.588946 8 N s
213 -2.380873 8 N s 141 2.322571 5 C dxy
Vector 276 Occ=0.000000D+00 E= 3.695915D+00
MO Center= -1.2D+00, 1.4D+00, 1.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.903221 6 C s 127 1.258636 5 C px
126 -1.104961 5 C s 54 0.957459 2 C dxy
184 -0.922747 7 C s 300 -0.919197 11 O s
326 0.919994 12 H pz 97 0.854160 4 C s
160 -0.843303 6 C px 57 0.818809 2 C dyz
Vector 277 Occ=0.000000D+00 E= 3.741557D+00
MO Center= 3.8D-01, 1.2D+00, -8.6D-04, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.649284 6 C s 39 1.395475 2 C s
184 -1.367802 7 C s 144 1.332603 5 C dyz
126 -1.289997 5 C s 57 -1.268500 2 C dyz
68 -1.191560 3 C s 97 1.075272 4 C s
275 -1.005478 10 O s 171 0.967651 6 C dxz
Vector 278 Occ=0.000000D+00 E= 3.747685D+00
MO Center= 2.3D-01, -3.2D-01, -3.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.335484 3 C s 102 3.020563 4 C px
54 -2.742760 2 C dxy 132 -2.452802 5 C py
130 -2.249431 5 C s 69 -2.031289 3 C px
41 -1.835954 2 C py 111 1.775837 4 C dxx
43 1.747520 2 C s 218 -1.722095 8 N px
Vector 279 Occ=0.000000D+00 E= 3.824694D+00
MO Center= -1.9D-01, 3.8D-01, 2.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.286756 6 C s 126 -15.986994 5 C s
39 15.754433 2 C s 184 -15.317015 7 C s
97 13.375069 4 C s 68 -13.176348 3 C s
40 5.749307 2 C px 70 5.364472 3 C py
99 -5.358535 4 C py 127 5.151385 5 C px
Vector 280 Occ=0.000000D+00 E= 3.839468D+00
MO Center= -3.5D-01, 2.6D+00, 7.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -0.823772 10 O s 346 0.820540 14 H pz
126 -0.804990 5 C s 336 0.777950 13 H pz
155 0.769971 6 C s 39 0.751884 2 C s
349 -0.682233 14 H pz 68 -0.644906 3 C s
339 -0.640964 13 H pz 184 -0.604287 7 C s
Vector 281 Occ=0.000000D+00 E= 3.850552D+00
MO Center= -2.4D-02, 4.8D-01, 1.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -12.919779 6 C s 126 12.791278 5 C s
39 -11.443745 2 C s 184 10.710993 7 C s
68 10.530193 3 C s 97 -10.121115 4 C s
127 -6.321647 5 C px 157 -5.556300 6 C py
112 -5.059848 4 C dxy 40 -4.859773 2 C px
Vector 282 Occ=0.000000D+00 E= 3.886305D+00
MO Center= -7.6D-01, 2.0D+00, 1.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.882769 2 C s 101 -0.884537 4 C s
336 0.796197 13 H pz 86 0.761916 3 C dyz
339 -0.743360 13 H pz 155 -0.704345 6 C s
346 -0.657394 14 H pz 349 0.626339 14 H pz
80 -0.580348 3 C dyz 112 -0.568963 4 C dxy
Vector 283 Occ=0.000000D+00 E= 3.900157D+00
MO Center= -2.3D-01, 3.8D-01, 5.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.632678 5 C s 83 -2.908731 3 C dxy
101 -2.788559 4 C s 112 -2.581935 4 C dxy
155 -2.555626 6 C s 39 -2.447064 2 C s
43 2.228056 2 C s 199 2.025461 7 C dxy
300 1.871045 11 O s 72 -1.859610 3 C s
Vector 284 Occ=0.000000D+00 E= 3.907703D+00
MO Center= -1.2D-01, 6.0D-01, 6.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.511717 4 C s 43 -2.923834 2 C s
83 2.571841 3 C dxy 126 -2.030537 5 C s
72 2.000416 3 C s 112 1.959039 4 C dxy
199 -1.940565 7 C dxy 45 -1.682721 2 C py
300 -1.607056 11 O s 155 1.535576 6 C s
Vector 285 Occ=0.000000D+00 E= 3.916062D+00
MO Center= -1.7D+00, 1.2D+00, 2.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.687031 3 C s 101 5.980959 4 C s
130 -5.319377 5 C s 132 -3.854526 5 C py
43 -3.643296 2 C s 159 -3.571241 6 C s
184 3.161514 7 C s 10 -2.575836 1 O s
188 -2.497259 7 C s 68 -2.482480 3 C s
Vector 286 Occ=0.000000D+00 E= 3.961141D+00
MO Center= -1.0D+00, 9.3D-01, 1.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.889772 3 C s 184 5.557212 7 C s
39 -5.071113 2 C s 97 -4.527958 4 C s
155 -4.429633 6 C s 64 -4.218237 3 C s
331 3.495923 13 H s 82 -2.882926 3 C dxx
70 -2.791047 3 C py 85 -2.715357 3 C dyy
Vector 287 Occ=0.000000D+00 E= 3.975118D+00
MO Center= -4.4D-01, 9.3D-01, 7.5D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.341985 7 C s 97 -4.476091 4 C s
341 -3.481433 14 H s 180 -3.322753 7 C s
351 3.069658 15 H s 155 -2.857394 6 C s
112 2.839172 4 C dxy 93 2.799095 4 C s
114 2.659235 4 C dyy 201 -2.642432 7 C dyy
Vector 288 Occ=0.000000D+00 E= 4.013082D+00
MO Center= -3.2D-01, 8.9D-01, 6.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.018225 5 C s 155 -6.843615 6 C s
72 3.457389 3 C s 83 3.395192 3 C dxy
97 -3.383222 4 C s 68 2.943323 3 C s
331 2.881601 13 H s 157 -2.555718 6 C py
53 2.278732 2 C dxx 85 -2.214667 3 C dyy
Vector 289 Occ=0.000000D+00 E= 4.036810D+00
MO Center= -2.4D-01, 6.7D-01, 4.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.253681 4 C s 68 -6.039377 3 C s
126 -4.832796 5 C s 43 4.677060 2 C s
351 4.020699 15 H s 341 3.827936 14 H s
101 -3.613016 4 C s 114 -3.514390 4 C dyy
331 -3.470189 13 H s 199 -3.427012 7 C dxy
Vector 290 Occ=0.000000D+00 E= 4.073298D+00
MO Center= -1.2D+00, 6.5D-01, 1.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -4.533800 4 C s 43 4.485653 2 C s
73 3.356667 3 C px 155 3.231579 6 C s
39 -2.377854 2 C s 45 2.208274 2 C py
102 2.027996 4 C px 130 -1.711401 5 C s
184 1.685724 7 C s 170 -1.671431 6 C dxy
Vector 291 Occ=0.000000D+00 E= 4.118523D+00
MO Center= -3.5D-01, 1.2D+00, 6.8D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -8.740556 3 C s 39 8.324621 2 C s
184 -3.701201 7 C s 35 -3.102510 2 C s
72 2.989355 3 C s 40 2.841615 2 C px
97 2.397982 4 C s 83 2.292178 3 C dxy
56 -2.143894 2 C dyy 70 2.096155 3 C py
Vector 292 Occ=0.000000D+00 E= 4.144137D+00
MO Center= 8.1D-01, 9.0D-01, -7.1D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.864301 3 C s 130 -4.981354 5 C s
102 4.807362 4 C px 68 4.473027 3 C s
43 4.306173 2 C s 73 3.672343 3 C px
97 -3.271534 4 C s 132 -2.973145 5 C py
101 -2.933186 4 C s 70 -2.838701 3 C py
Vector 293 Occ=0.000000D+00 E= 4.148894D+00
MO Center= 1.9D-01, 1.0D+00, -2.0D-04, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -7.265378 4 C s 68 6.956963 3 C s
101 -5.754625 4 C s 43 5.040352 2 C s
39 -4.589144 2 C s 184 4.514315 7 C s
64 -4.400709 3 C s 93 3.794567 4 C s
126 3.678000 5 C s 180 -3.675872 7 C s
Vector 294 Occ=0.000000D+00 E= 4.190731D+00
MO Center= -2.4D-01, 5.6D-01, 5.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.796210 4 C s 43 6.090276 2 C s
101 -5.954405 4 C s 112 5.064020 4 C dxy
126 -4.679892 5 C s 155 -3.939234 6 C s
184 3.778077 7 C s 341 -3.795973 14 H s
73 3.689028 3 C px 83 3.566822 3 C dxy
Vector 295 Occ=0.000000D+00 E= 4.209761D+00
MO Center= -9.3D-01, 2.0D+00, 1.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -6.401016 6 C s 98 6.114205 4 C px
69 5.470549 3 C px 97 -5.068467 4 C s
128 -4.698175 5 C py 68 4.378523 3 C s
10 -3.368534 1 O s 126 3.054591 5 C s
72 2.828051 3 C s 101 2.763940 4 C s
Vector 296 Occ=0.000000D+00 E= 4.227376D+00
MO Center= -6.9D-01, 1.3D+00, 1.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.777981 7 C s 41 5.272341 2 C py
69 4.276519 3 C px 98 3.888310 4 C px
300 3.046629 11 O s 39 -2.928132 2 C s
127 -2.787424 5 C px 186 2.525725 7 C py
155 -2.204527 6 C s 185 -2.182646 7 C px
Vector 297 Occ=0.000000D+00 E= 4.299048D+00
MO Center= -6.7D-02, -1.4D-01, 1.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.555925 2 C dyy 127 3.479213 5 C px
97 2.913185 4 C s 156 -2.915700 6 C px
199 2.550241 7 C dxy 126 -2.239225 5 C s
155 2.180043 6 C s 35 2.130969 2 C s
198 -2.113116 7 C dxx 39 -2.102318 2 C s
Vector 298 Occ=0.000000D+00 E= 4.391293D+00
MO Center= -4.6D-01, -6.7D-01, 7.5D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 7.935270 6 C px 185 7.663423 7 C px
128 6.942107 5 C py 41 -6.463817 2 C py
72 5.190777 3 C s 130 -4.246268 5 C s
155 -4.033604 6 C s 69 -4.010911 3 C px
98 -3.802083 4 C px 102 3.528084 4 C px
Vector 299 Occ=0.000000D+00 E= 4.485734D+00
MO Center= -1.8D-01, 5.6D-01, 2.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 -6.676177 5 C dyy 170 6.602497 6 C dxy
56 6.488687 2 C dyy 199 5.789528 7 C dxy
126 5.739403 5 C s 64 -5.613679 3 C s
93 5.635884 4 C s 169 5.499818 6 C dxx
39 -5.306679 2 C s 111 5.282041 4 C dxx
Vector 300 Occ=0.000000D+00 E= 4.542617D+00
MO Center= -3.8D-01, 3.9D-01, 5.8D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.231945 7 C s 331 4.458470 13 H s
199 4.387904 7 C dxy 351 -4.349822 15 H s
39 -3.699991 2 C s 126 3.594117 5 C s
97 -3.064297 4 C s 170 3.046221 6 C dxy
85 -2.795852 3 C dyy 83 2.781896 3 C dxy
Vector 301 Occ=0.000000D+00 E= 4.625478D+00
MO Center= 4.2D-01, -2.9D-01, -6.4D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.344082 4 C dxy 97 3.314570 4 C s
213 2.892932 8 N s 341 -2.291712 14 H s
169 -2.229464 6 C dxx 143 2.202973 5 C dyy
180 2.190757 7 C s 184 -2.199029 7 C s
198 1.975515 7 C dxx 73 -1.680533 3 C px
Vector 302 Occ=0.000000D+00 E= 4.694838D+00
MO Center= -7.0D-02, 4.1D-01, 6.0D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.195546 4 C s 184 -3.357748 7 C s
68 -3.257130 3 C s 127 3.234557 5 C px
341 -3.160594 14 H s 331 2.806069 13 H s
112 2.745358 4 C dxy 155 2.691241 6 C s
40 2.622515 2 C px 114 2.634872 4 C dyy
Vector 303 Occ=0.000000D+00 E= 4.758846D+00
MO Center= 3.4D-01, -7.1D-01, -5.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -4.036471 8 N s 126 3.925747 5 C s
184 3.712487 7 C s 157 -3.020353 6 C py
97 -2.598871 4 C s 39 -2.374627 2 C s
186 1.946072 7 C py 68 1.932603 3 C s
127 -1.903378 5 C px 199 1.681146 7 C dxy
Vector 304 Occ=0.000000D+00 E= 4.783542D+00
MO Center= 9.0D-01, -1.7D+00, -1.4D-01, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.090064 7 C s 156 3.065036 6 C px
126 -2.365743 5 C s 128 1.902238 5 C py
39 -1.801729 2 C s 185 1.775253 7 C px
225 1.621171 8 N dyz 231 -1.525213 8 N dyz
40 -1.314169 2 C px 157 1.220681 6 C py
Vector 305 Occ=0.000000D+00 E= 4.817971D+00
MO Center= -1.1D-02, 1.5D-01, 2.8D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 3.136191 7 C dxy 43 2.907580 2 C s
170 2.764864 6 C dxy 102 2.540462 4 C px
72 2.222694 3 C s 351 -1.945411 15 H s
68 1.916616 3 C s 101 -1.810150 4 C s
112 -1.749795 4 C dxy 143 -1.750431 5 C dyy
Vector 306 Occ=0.000000D+00 E= 4.883094D+00
MO Center= 1.2D-01, -1.4D-01, -1.5D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.222121 3 C s 126 1.158256 5 C s
155 -0.942027 6 C s 299 0.930941 11 O pz
130 -0.921546 5 C s 9 0.895205 1 O pz
133 -0.859748 5 C pz 102 0.847915 4 C px
68 0.783165 3 C s 295 -0.746117 11 O pz
Vector 307 Occ=0.000000D+00 E= 4.912970D+00
MO Center= -1.6D+00, 2.0D-01, 2.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -1.326016 3 C s 9 1.290760 1 O pz
275 1.286936 10 O s 246 -1.130283 9 O s
218 1.095948 8 N px 5 -1.024201 1 O pz
46 -0.991717 2 C pz 13 -0.936715 1 O pz
132 0.922518 5 C py 102 -0.909192 4 C px
Vector 308 Occ=0.000000D+00 E= 4.921948D+00
MO Center= 4.7D-01, -2.3D+00, 3.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.051580 3 C s 217 2.883672 8 N s
130 -2.531836 5 C s 132 -2.209764 5 C py
161 2.013456 6 C py 102 1.951227 4 C px
73 1.657341 3 C px 159 -1.497873 6 C s
213 -1.312862 8 N s 190 -1.251855 7 C py
Vector 309 Occ=0.000000D+00 E= 4.927116D+00
MO Center= 1.8D+00, -1.3D+00, -5.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.495821 3 C s 246 -2.391809 9 O s
160 -2.184155 6 C px 217 2.188467 8 N s
130 -2.157401 5 C s 218 2.085005 8 N px
189 1.509321 7 C px 159 -1.460497 6 C s
184 1.384064 7 C s 156 1.253332 6 C px
Vector 310 Occ=0.000000D+00 E= 4.949214D+00
MO Center= 1.3D+00, -1.2D+00, -3.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.997573 3 C s 101 3.157859 4 C s
130 -2.378065 5 C s 275 -2.171509 10 O s
43 -2.115853 2 C s 132 -1.897122 5 C py
45 -1.851804 2 C py 159 -1.836392 6 C s
97 1.793090 4 C s 246 1.643278 9 O s
Vector 311 Occ=0.000000D+00 E= 4.983626D+00
MO Center= -9.3D-01, -1.3D-01, 1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.164105 2 C s 54 1.787258 2 C dxy
101 -1.746251 4 C s 64 -1.583240 3 C s
73 1.471970 3 C px 102 1.477017 4 C px
190 -1.407349 7 C py 182 1.397248 7 C py
85 -1.341849 3 C dyy 37 1.312563 2 C py
Vector 312 Occ=0.000000D+00 E= 5.011942D+00
MO Center= 6.6D-01, -6.2D-01, -9.4D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -3.279155 8 N s 170 3.215954 6 C dxy
83 -2.311921 3 C dxy 199 2.089058 7 C dxy
213 1.892489 8 N s 43 1.784874 2 C s
246 1.743390 9 O s 112 -1.710784 4 C dxy
157 1.713040 6 C py 275 1.633265 10 O s
Vector 313 Occ=0.000000D+00 E= 5.022030D+00
MO Center= -8.3D-02, 7.5D-01, 3.2D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.492553 3 C s 83 2.416793 3 C dxy
112 2.359709 4 C dxy 130 -2.019887 5 C s
184 -1.998106 7 C s 102 1.936397 4 C px
73 1.750242 3 C px 341 -1.724443 14 H s
331 1.704723 13 H s 132 -1.677831 5 C py
Vector 314 Occ=0.000000D+00 E= 5.145583D+00
MO Center= -1.0D-01, 6.3D-01, 1.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -3.160453 5 C dxy 170 3.120067 6 C dxy
124 2.991499 5 C py 213 -2.619678 8 N s
199 2.462301 7 C dxy 184 2.410870 7 C s
37 -2.318886 2 C py 54 -2.305101 2 C dxy
155 -2.302245 6 C s 126 2.284377 5 C s
Vector 315 Occ=0.000000D+00 E= 5.179157D+00
MO Center= 3.6D-01, -9.4D-01, -6.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.620129 8 N s 126 -4.975130 5 C s
184 -4.289503 7 C s 155 3.808803 6 C s
169 -3.538468 6 C dxx 151 -3.400889 6 C s
217 -3.412775 8 N s 157 3.326758 6 C py
97 3.109415 4 C s 170 -2.977964 6 C dxy
Vector 316 Occ=0.000000D+00 E= 5.353176D+00
MO Center= 1.1D+00, -1.9D+00, -2.2D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 -3.653614 6 C py 126 3.415213 5 C s
228 3.239844 8 N dxy 213 -3.002238 8 N s
155 -2.960380 6 C s 184 2.810169 7 C s
215 -2.762999 8 N py 156 1.956942 6 C px
127 -1.775478 5 C px 151 1.657836 6 C s
Vector 317 Occ=0.000000D+00 E= 5.399331D+00
MO Center= 8.1D-01, -1.7D+00, -9.3D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 2.877209 6 C dxy 184 -2.486433 7 C s
169 -2.264698 6 C dxx 101 -2.194772 4 C s
43 1.908611 2 C s 230 1.877713 8 N dyy
180 1.831186 7 C s 227 -1.753154 8 N dxx
228 1.746389 8 N dxy 127 1.730722 5 C px
Vector 318 Occ=0.000000D+00 E= 5.589215D+00
MO Center= -2.0D+00, 8.4D-01, 2.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.562688 7 C s 40 -2.165752 2 C px
53 -1.955454 2 C dxx 199 1.627908 7 C dxy
83 -1.575691 3 C dxy 8 1.512637 1 O py
39 -1.304704 2 C s 331 -1.264991 13 H s
68 1.200016 3 C s 186 1.121408 7 C py
Vector 319 Occ=0.000000D+00 E= 5.662389D+00
MO Center= 1.2D+00, 8.3D-01, -1.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.817204 6 C s 184 -5.853623 7 C s
126 -4.347120 5 C s 157 3.897101 6 C py
127 3.729718 5 C px 97 3.521716 4 C s
39 3.201275 2 C s 186 -3.134393 7 C py
68 -2.934976 3 C s 170 -2.618468 6 C dxy
Vector 320 Occ=0.000000D+00 E= 6.015362D+00
MO Center= -8.9D-01, 7.5D-01, 1.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.234116 3 C s 101 3.606373 4 C s
130 -2.842344 5 C s 43 -2.622743 2 C s
155 -2.254867 6 C s 132 -2.072049 5 C py
45 -1.919722 2 C py 127 -1.923565 5 C px
97 -1.851627 4 C s 213 -1.782429 8 N s
Vector 321 Occ=0.000000D+00 E= 6.081931D+00
MO Center= -3.3D-02, 6.0D-01, 8.2D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.217484 3 C s 97 -3.156877 4 C s
112 -3.079073 4 C dxy 83 -3.003603 3 C dxy
199 2.632732 7 C dxy 184 2.527113 7 C s
56 2.455335 2 C dyy 143 -2.357635 5 C dyy
170 2.347773 6 C dxy 155 -2.077186 6 C s
Vector 322 Occ=0.000000D+00 E= 6.108338D+00
MO Center= 1.1D+00, -1.7D+00, -1.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.739356 4 C s 170 -2.716617 6 C dxy
184 -2.527120 7 C s 143 2.450167 5 C dyy
126 -2.328209 5 C s 155 2.278290 6 C s
68 -2.065160 3 C s 39 1.994865 2 C s
213 -1.970836 8 N s 169 -1.929042 6 C dxx
Vector 323 Occ=0.000000D+00 E= 6.269724D+00
MO Center= 1.2D+00, -2.1D+00, -2.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 1.850883 8 N px 212 -1.387591 8 N pz
239 1.349334 9 O px 246 -1.324148 9 O s
275 1.296997 10 O s 258 1.257697 9 O dxz
228 -1.038292 8 N dxy 269 1.026769 10 O py
256 -0.983837 9 O dxx 214 0.963609 8 N px
Vector 324 Occ=0.000000D+00 E= 6.625047D+00
MO Center= 9.8D-01, -2.3D+00, -6.0D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 -1.246209 6 C py 184 1.210963 7 C s
213 -1.198567 8 N s 126 1.165436 5 C s
39 -1.031746 2 C s 217 -0.891618 8 N s
254 -0.871302 9 O dyz 281 -0.828142 10 O dxz
72 0.731019 3 C s 186 0.713554 7 C py
Vector 325 Occ=0.000000D+00 E= 6.661215D+00
MO Center= 1.3D+00, -2.1D+00, -3.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.552893 3 C s 130 -1.276841 5 C s
254 -1.249641 9 O dyz 156 1.135703 6 C px
126 -1.004524 5 C s 184 0.986688 7 C s
132 -0.895439 5 C py 102 0.873488 4 C px
251 -0.828390 9 O dxy 283 -0.795029 10 O dyz
Vector 326 Occ=0.000000D+00 E= 6.706035D+00
MO Center= 1.3D+00, -2.1D+00, -2.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.628038 8 N s 213 1.092706 8 N s
157 1.037547 6 C py 72 -1.031947 3 C s
155 -0.935824 6 C s 156 -0.938715 6 C px
161 0.759763 6 C py 253 -0.728305 9 O dyy
215 0.698891 8 N py 280 0.679920 10 O dxy
Vector 327 Occ=0.000000D+00 E= 6.721307D+00
MO Center= 1.1D+00, -2.2D+00, -1.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.432218 7 C s 39 -1.718876 2 C s
72 -1.272517 3 C s 214 -1.166713 8 N px
156 1.022359 6 C px 242 1.022657 9 O s
280 0.985332 10 O dxy 126 -0.963683 5 C s
186 0.941391 7 C py 271 -0.908396 10 O s
Vector 328 Occ=0.000000D+00 E= 6.735139D+00
MO Center= -1.2D+00, 6.7D-01, 1.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.564767 1 O dyz 312 1.148043 11 O dyz
28 -0.948056 1 O dyz 318 -0.696464 11 O dyz
72 0.445063 3 C s 217 0.383967 8 N s
57 0.346623 2 C dyz 102 0.345336 4 C px
130 -0.340743 5 C s 132 -0.315439 5 C py
Vector 329 Occ=0.000000D+00 E= 6.755622D+00
MO Center= 3.7D-01, 7.1D-01, -3.3D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
312 1.559796 11 O dyz 22 -1.173940 1 O dyz
318 -0.970863 11 O dyz 72 0.763778 3 C s
28 0.728344 1 O dyz 130 -0.563085 5 C s
144 0.495577 5 C dyz 132 -0.471397 5 C py
102 0.452493 4 C px 57 -0.397214 2 C dyz
Vector 330 Occ=0.000000D+00 E= 6.800120D+00
MO Center= -1.9D+00, 7.0D-01, 2.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.685861 1 O dxz 26 -1.114861 1 O dxz
310 -0.927512 11 O dxz 55 -0.618017 2 C dxz
316 0.612462 11 O dxz 142 0.342266 5 C dxz
184 0.284221 7 C s 13 -0.266454 1 O pz
18 0.228917 1 O dxx 23 -0.228252 1 O dzz
Vector 331 Occ=0.000000D+00 E= 6.816917D+00
MO Center= 1.2D+00, -2.0D+00, -1.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -0.950817 10 O dyz 39 0.926383 2 C s
170 -0.900829 6 C dxy 184 -0.779844 7 C s
280 -0.763080 10 O dxy 213 0.739632 8 N s
289 0.708950 10 O dyz 199 -0.624485 7 C dxy
250 -0.591027 9 O dxx 97 0.581441 4 C s
Vector 332 Occ=0.000000D+00 E= 6.821647D+00
MO Center= 1.0D+00, 4.8D-01, -1.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 1.608569 11 O dxz 316 -1.097123 11 O dxz
20 0.926446 1 O dxz 142 -0.751360 5 C dxz
26 -0.633784 1 O dxz 55 -0.418795 2 C dxz
170 0.416480 6 C dxy 173 -0.353157 6 C dyz
72 0.350790 3 C s 303 0.312050 11 O pz
Vector 333 Occ=0.000000D+00 E= 6.861513D+00
MO Center= 1.1D+00, -2.3D+00, -1.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -2.303754 6 C px 126 2.239989 5 C s
184 -1.994565 7 C s 128 -1.528926 5 C py
157 -1.488149 6 C py 185 -1.157951 7 C px
72 1.053789 3 C s 101 1.049580 4 C s
214 0.900759 8 N px 43 -0.701820 2 C s
Vector 334 Occ=0.000000D+00 E= 6.907860D+00
MO Center= 1.2D+00, -2.2D+00, -2.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.615699 7 C s 156 1.149691 6 C px
251 -1.025895 9 O dxy 281 -0.854819 10 O dxz
39 -0.743866 2 C s 254 0.709432 9 O dyz
257 0.708992 9 O dxy 128 0.682943 5 C py
185 0.668950 7 C px 287 0.571511 10 O dxz
Vector 335 Occ=0.000000D+00 E= 7.053004D+00
MO Center= 1.2D+00, -2.2D+00, -1.9D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.613240 8 N s 157 2.036066 6 C py
215 1.836970 8 N py 126 -1.161313 5 C s
184 -1.149678 7 C s 251 -1.143691 9 O dxy
257 1.073191 9 O dxy 186 -1.036278 7 C py
39 1.011866 2 C s 156 -0.947984 6 C px
Vector 336 Occ=0.000000D+00 E= 7.104781D+00
MO Center= -1.6D+00, 7.0D-01, 2.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.120889 1 O s 101 -2.708880 4 C s
72 -2.561923 3 C s 300 2.084313 11 O s
54 1.915934 2 C dxy 43 1.841583 2 C s
12 1.686603 1 O py 184 -1.666086 7 C s
130 1.500330 5 C s 321 -1.380088 12 H s
Vector 337 Occ=0.000000D+00 E= 7.160286D+00
MO Center= 7.7D-01, 6.8D-01, -9.5D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.393755 11 O s 155 -3.522447 6 C s
72 -3.111804 3 C s 184 2.764328 7 C s
10 -2.390073 1 O s 141 -2.188214 5 C dxy
130 2.050014 5 C s 132 2.051118 5 C py
302 2.004104 11 O py 98 1.818272 4 C px
Vector 338 Occ=0.000000D+00 E= 7.239750D+00
MO Center= -1.2D+00, 4.0D-01, 1.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.661656 1 O s 300 3.520492 11 O s
72 -3.409360 3 C s 130 2.393654 5 C s
40 2.337206 2 C px 101 -2.327879 4 C s
213 -2.183388 8 N s 127 -1.931467 5 C px
35 -1.906680 2 C s 132 1.785353 5 C py
Vector 339 Occ=0.000000D+00 E= 7.248669D+00
MO Center= 1.1D+00, -2.1D+00, -1.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -3.994805 10 O s 242 3.853241 9 O s
214 -2.795467 8 N px 216 1.915032 8 N pz
126 -1.812228 5 C s 273 -1.499687 10 O py
300 -1.393402 11 O s 215 -1.348013 8 N py
243 -1.305606 9 O px 156 1.136475 6 C px
Vector 340 Occ=0.000000D+00 E= 7.254381D+00
MO Center= 2.1D-01, 4.5D-01, -3.7D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 -4.479504 11 O s 10 4.264388 1 O s
68 -3.880661 3 C s 97 3.834235 4 C s
155 3.680044 6 C s 184 -3.573249 7 C s
39 2.392663 2 C s 35 -2.227836 2 C s
122 2.073896 5 C s 126 -2.075624 5 C s
Vector 341 Occ=0.000000D+00 E= 7.277518D+00
MO Center= 1.3D+00, -1.5D+00, -1.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.415260 11 O s 127 -3.789790 5 C px
97 -3.507016 4 C s 126 3.395916 5 C s
184 3.321525 7 C s 157 -3.149303 6 C py
217 -3.020912 8 N s 271 -2.898011 10 O s
242 -2.657443 9 O s 215 -2.430335 8 N py
Vector 342 Occ=0.000000D+00 E= 7.357968D+00
MO Center= -1.8D+00, 7.0D-01, 2.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.171591 1 O px 40 1.929724 2 C px
68 -1.888294 3 C s 127 -1.811844 5 C px
53 -1.686373 2 C dxx 10 1.550953 1 O s
43 -1.518129 2 C s 101 1.474368 4 C s
14 1.415881 1 O s 321 1.407844 12 H s
Vector 343 Occ=0.000000D+00 E= 7.375827D+00
MO Center= 1.0D+00, 5.7D-01, -1.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.248275 4 C s 68 -2.536484 3 C s
72 -2.528062 3 C s 127 2.258437 5 C px
130 2.134190 5 C s 43 -2.107756 2 C s
102 -2.080503 4 C px 301 2.084407 11 O px
184 -1.997552 7 C s 73 -1.788772 3 C px
Vector 344 Occ=0.000000D+00 E= 8.475538D+00
MO Center= -4.9D-01, 1.1D+00, 7.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.840703 3 C s 39 3.378885 2 C s
93 3.298811 4 C s 180 2.934044 7 C s
122 2.646697 5 C s 35 2.451469 2 C s
217 -2.452884 8 N s 97 2.397778 4 C s
126 2.381602 5 C s 155 2.366607 6 C s
Vector 345 Occ=0.000000D+00 E= 8.582500D+00
MO Center= -4.3D-01, 7.8D-01, 7.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.192109 2 C s 126 -4.064727 5 C s
93 -3.521673 4 C s 180 3.501519 7 C s
35 3.340471 2 C s 122 -3.224491 5 C s
52 -1.755955 2 C dzz 47 -1.744783 2 C dxx
140 1.752319 5 C dxx 50 -1.723815 2 C dyy
Vector 346 Occ=0.000000D+00 E= 8.588613D+00
MO Center= -2.9D-01, 5.6D-01, 4.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.085714 6 C s 155 3.905672 6 C s
64 -3.574071 3 C s 217 -2.922616 8 N s
180 2.842540 7 C s 68 -2.673133 3 C s
122 2.192138 5 C s 168 -2.004795 6 C dzz
163 -1.981141 6 C dxx 166 -1.982825 6 C dyy
Vector 347 Occ=0.000000D+00 E= 8.788253D+00
MO Center= -4.2D-01, 7.4D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.399610 5 C s 39 5.613874 2 C s
155 -4.551148 6 C s 68 -3.599748 3 C s
35 3.177498 2 C s 122 2.905504 5 C s
151 -2.273608 6 C s 97 -2.203702 4 C s
53 -2.179625 2 C dxx 64 -2.119136 3 C s
Vector 348 Occ=0.000000D+00 E= 8.805926D+00
MO Center= -4.1D-01, 8.6D-01, 6.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.684029 4 C s 184 5.356264 7 C s
68 -4.551145 3 C s 155 -4.076123 6 C s
180 3.134306 7 C s 93 3.091257 4 C s
43 2.625483 2 C s 64 -2.511060 3 C s
101 -2.359334 4 C s 151 -2.334166 6 C s
Vector 349 Occ=0.000000D+00 E= 8.929147D+00
MO Center= -4.6D-01, 6.9D-01, 7.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.714005 7 C s 39 7.546782 2 C s
155 7.520696 6 C s 126 -7.288127 5 C s
97 7.199845 4 C s 68 -7.052730 3 C s
180 -2.213867 7 C s 151 1.963914 6 C s
93 1.883989 4 C s 64 -1.851300 3 C s
Vector 350 Occ=0.000000D+00 E= 1.258621D+01
MO Center= 9.2D-01, -1.7D+00, -1.5D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.948755 8 N s 209 6.850216 8 N s
226 -3.236681 8 N dzz 221 -3.217439 8 N dxx
224 -3.229069 8 N dyy 227 -2.650131 8 N dxx
230 -2.622777 8 N dyy 232 -2.608159 8 N dzz
205 -1.849413 8 N s 217 -1.246365 8 N s
Vector 351 Occ=0.000000D+00 E= 1.759823D+01
MO Center= -2.0D+00, 1.2D-01, 2.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.557349 1 O s 10 5.823169 1 O s
18 -2.859698 1 O dxx 21 -2.846199 1 O dyy
23 -2.858281 1 O dzz 14 -2.595107 1 O s
267 -2.533302 10 O s 24 -2.411924 1 O dxx
29 -2.408939 1 O dzz 27 -2.387229 1 O dyy
Vector 352 Occ=0.000000D+00 E= 1.763323D+01
MO Center= 2.3D-01, -1.2D+00, -8.5D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.626641 8 N s 238 4.552893 9 O s
242 4.332536 9 O s 267 4.101654 10 O s
6 3.835613 1 O s 271 3.812836 10 O s
10 3.523550 1 O s 246 -3.505547 9 O s
72 3.463596 3 C s 275 -3.004960 10 O s
Vector 353 Occ=0.000000D+00 E= 1.765938D+01
MO Center= 2.1D+00, 2.7D-01, -2.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 6.903683 11 O s 300 6.715644 11 O s
217 4.260002 8 N s 126 3.622817 5 C s
155 -3.173014 6 C s 308 -3.054997 11 O dxx
313 -3.049362 11 O dzz 311 -3.029387 11 O dyy
97 -2.748227 4 C s 314 -2.611823 11 O dxx
Vector 354 Occ=0.000000D+00 E= 1.783027D+01
MO Center= 1.2D+00, -2.2D+00, -2.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.656311 9 O s 275 -6.626713 10 O s
242 -5.802444 9 O s 271 5.781819 10 O s
238 -5.249888 9 O s 267 5.212638 10 O s
218 -3.692491 8 N px 220 2.695962 8 N pz
250 2.357422 9 O dxx 253 2.350066 9 O dyy
Vector 355 Occ=0.000000D+00 E= 3.454956D+01
MO Center= -4.4D-01, 1.1D+00, 7.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.560526 4 C s 39 4.106290 2 C s
64 3.455072 3 C s 155 3.435339 6 C s
93 3.307557 4 C s 180 2.906809 7 C s
101 -2.815742 4 C s 43 2.672082 2 C s
217 -2.601404 8 N s 89 -2.521377 4 C s
Vector 356 Occ=0.000000D+00 E= 3.548476D+01
MO Center= -8.7D-01, 1.2D+00, 1.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.813026 3 C s 184 -5.589333 7 C s
97 -4.840403 4 C s 64 4.029554 3 C s
155 3.554174 6 C s 60 -3.352244 3 C s
43 -2.938084 2 C s 85 -2.807860 3 C dyy
180 -2.821474 7 C s 176 2.504789 7 C s
Vector 357 Occ=0.000000D+00 E= 3.564013D+01
MO Center= -7.2D-01, 1.2D+00, 1.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.991939 2 C s 97 -4.262178 4 C s
126 4.102874 5 C s 35 3.610163 2 C s
93 -3.290513 4 C s 31 -3.150794 2 C s
68 -2.995348 3 C s 53 -2.635341 2 C dxx
89 2.539671 4 C s 184 -2.310801 7 C s
Vector 358 Occ=0.000000D+00 E= 3.571450D+01
MO Center= 1.2D-01, 4.2D-01, -8.9D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.567426 5 C s 155 -5.382721 6 C s
180 -4.133000 7 C s 122 3.560780 5 C s
118 -3.083477 5 C s 93 2.790724 4 C s
176 2.606076 7 C s 143 -2.497519 5 C dyy
140 -2.436751 5 C dxx 145 -2.106452 5 C dzz
Vector 359 Occ=0.000000D+00 E= 3.588345D+01
MO Center= -2.5D-01, 2.1D-01, 3.6D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.301252 6 C s 39 -4.530746 2 C s
151 4.544966 6 C s 35 -3.336194 2 C s
147 -3.348846 6 C s 122 2.978543 5 C s
217 -2.894153 8 N s 172 -2.643638 6 C dyy
31 2.448584 2 C s 169 -2.186055 6 C dxx
Vector 360 Occ=0.000000D+00 E= 3.629609D+01
MO Center= -3.2D-01, 5.4D-01, 5.3D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.708521 6 C s 126 4.462496 5 C s
184 4.470184 7 C s 39 -3.731088 2 C s
97 -3.377590 4 C s 180 3.303305 7 C s
151 -3.165025 6 C s 122 2.920863 5 C s
68 2.850857 3 C s 93 -2.785572 4 C s
Vector 361 Occ=0.000000D+00 E= 5.061029D+01
MO Center= 9.2D-01, -1.7D+00, -1.5D-01, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.905762 8 N s 209 5.543778 8 N s
205 -4.501863 8 N s 230 -2.745988 8 N dyy
227 -2.715885 8 N dxx 232 -2.680470 8 N dzz
204 2.647922 8 N s 226 -2.656000 8 N dzz
221 -2.627622 8 N dxx 224 -2.631802 8 N dyy
Vector 362 Occ=0.000000D+00 E= 6.698077D+01
MO Center= 1.7D-01, -1.6D+00, -2.4D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.534308 8 N s 271 4.478748 10 O s
242 4.236287 9 O s 275 -3.681543 10 O s
246 -3.598015 9 O s 267 3.353250 10 O s
10 -3.221949 1 O s 238 3.107907 9 O s
72 2.908193 3 C s 263 -2.794921 10 O s
Vector 363 Occ=0.000000D+00 E= 6.713327D+01
MO Center= -1.8D+00, 3.3D-02, 2.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.853018 1 O s 217 4.882983 8 N s
6 4.451125 1 O s 2 -3.688168 1 O s
72 3.038249 3 C s 242 2.834355 9 O s
14 -2.814783 1 O s 246 -2.800461 9 O s
39 2.576422 2 C s 43 2.551173 2 C s
Vector 364 Occ=0.000000D+00 E= 6.736205D+01
MO Center= 2.0D+00, 7.5D-01, -2.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.456012 11 O s 296 5.028496 11 O s
126 4.539952 5 C s 292 -4.253121 11 O s
155 -3.993166 6 C s 97 -3.778303 4 C s
127 -3.187252 5 C px 68 3.115610 3 C s
184 2.922190 7 C s 304 -2.860732 11 O s
Vector 365 Occ=0.000000D+00 E= 6.773756D+01
MO Center= 1.1D+00, -2.3D+00, -1.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -7.578642 10 O s 246 7.454816 9 O s
271 6.073466 10 O s 242 -5.996587 9 O s
218 -4.217408 8 N px 267 3.656995 10 O s
238 -3.609146 9 O s 263 -3.140704 10 O s
234 3.100325 9 O s 220 3.083010 8 N pz
center of mass
--------------
x = 0.04149300 y = -0.10302443 z = -0.00548846
moments of inertia (a.u.)
------------------
1379.965587944301 452.613984792075 262.426276014575
452.613984792075 1615.437382303190 -54.649634047033
262.426276014575 -54.649634047033 2854.360522037849
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 -0.712706 -0.416998 -0.416998 0.121289
1 0 1 0 2.654030 1.663081 1.663081 -0.672133
1 0 0 1 0.161495 -0.014781 -0.014781 0.191057
2 2 0 0 -44.117252 -431.042303 -431.042303 817.967353
2 1 1 0 2.275633 115.711246 115.711246 -229.146859
2 1 0 1 0.863380 68.987038 68.987038 -137.110695
2 0 2 0 -43.957641 -371.577756 -371.577756 699.197871
2 0 1 1 0.445700 -13.912542 -13.912542 28.270784
2 0 0 2 -48.464116 -42.258219 -42.258219 36.052321
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 369
number of shells: 151
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 18.0 434
C 0.70 49 15.0 434
N 0.65 49 16.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 764
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.991362 1.367818 0.839627 0.000024 0.000002 -0.000001
2 C -3.423374 1.482229 0.493148 -0.000026 -0.000008 0.000012
3 C -2.083272 3.760603 0.317135 -0.000029 0.000012 -0.000031
4 C 0.522524 3.739463 -0.037661 0.000012 0.000016 -0.000026
5 C 1.881164 1.473816 -0.256653 0.000036 -0.000017 -0.000020
6 C 0.496428 -0.798100 -0.076300 0.000062 -0.000041 -0.000018
7 C -2.112148 -0.791397 0.318441 -0.000066 0.000023 0.000048
8 N 1.729672 -3.288400 -0.280188 0.000016 0.000013 0.000010
9 O 3.712323 -3.425183 -1.501050 -0.000008 -0.000002 0.000000
10 O 0.663855 -5.093199 0.763964 0.000004 0.000015 0.000002
11 O 4.436851 1.448787 -0.557593 -0.000019 0.000007 0.000059
12 H -6.659193 3.073708 0.929270 -0.000006 -0.000010 0.000002
13 H -3.075013 5.564526 0.463564 -0.000003 0.000004 0.000030
14 H 1.547038 5.528001 -0.148334 -0.000001 0.000013 0.000016
15 H -3.094975 -2.589290 0.485225 0.000010 -0.000027 -0.000040
16 H 5.034460 3.184258 -0.485589 -0.000005 0.000001 -0.000045
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 68.93 |
----------------------------------------
| WALL | 0.04 | 69.15 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 13 -586.75600114 1.9D-07 0.00006 0.00001 0.00051 0.00185 4848.0
ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.37257 -0.00002
2 Stretch 1 12 0.97059 -0.00000
3 Stretch 2 3 1.40185 0.00002
4 Stretch 2 7 1.39197 0.00001
5 Stretch 3 4 1.39170 0.00004
6 Stretch 3 13 1.09210 0.00001
7 Stretch 4 5 1.40277 0.00003
8 Stretch 4 14 1.09230 0.00001
9 Stretch 5 6 1.41119 0.00001
10 Stretch 5 11 1.36182 -0.00002
11 Stretch 6 7 1.39612 0.00006
12 Stretch 6 8 1.47450 -0.00002
13 Stretch 7 15 1.08787 0.00002
14 Stretch 8 9 1.23426 -0.00001
15 Stretch 8 10 1.23917 -0.00001
16 Stretch 11 16 0.97204 -0.00001
17 Bend 1 2 3 123.20583 0.00000
18 Bend 1 2 7 117.66300 -0.00000
19 Bend 2 1 12 109.02571 0.00001
20 Bend 2 3 4 120.21698 0.00000
21 Bend 2 3 13 120.26199 0.00000
22 Bend 2 7 6 120.33150 0.00000
23 Bend 2 7 15 120.81210 0.00001
24 Bend 3 2 7 119.13094 0.00000
25 Bend 3 4 5 121.72496 0.00000
26 Bend 3 4 14 119.47542 -0.00000
27 Bend 4 3 13 119.52073 -0.00000
28 Bend 4 5 6 117.15621 -0.00000
29 Bend 4 5 11 121.80039 0.00000
30 Bend 5 4 14 118.79960 0.00000
31 Bend 5 6 7 121.42386 -0.00000
32 Bend 5 6 8 121.77842 0.00001
33 Bend 5 11 16 108.01803 0.00000
34 Bend 6 5 11 121.01703 -0.00000
35 Bend 6 7 15 118.85640 -0.00001
36 Bend 6 8 9 117.83572 0.00001
37 Bend 6 8 10 117.04876 -0.00001
38 Bend 7 6 8 116.79685 -0.00000
39 Bend 9 8 10 125.10629 0.00000
40 Torsion 1 2 3 4 -179.92707 0.00000
41 Torsion 1 2 3 13 0.27475 0.00001
42 Torsion 1 2 7 6 178.93018 0.00000
43 Torsion 1 2 7 15 -1.04587 0.00001
44 Torsion 2 3 4 5 0.69625 -0.00000
45 Torsion 2 3 4 14 -179.24939 0.00001
46 Torsion 2 7 6 5 1.31840 -0.00000
47 Torsion 2 7 6 8 -179.01498 -0.00001
48 Torsion 3 2 1 12 0.13801 -0.00000
49 Torsion 3 2 7 6 -1.23904 0.00000
50 Torsion 3 2 7 15 178.78491 0.00001
51 Torsion 3 4 5 6 -0.62795 0.00000
52 Torsion 3 4 5 11 -178.77749 0.00001
53 Torsion 4 3 2 7 0.25205 0.00000
54 Torsion 4 5 6 7 -0.37521 0.00000
55 Torsion 4 5 6 8 179.97485 0.00000
56 Torsion 4 5 11 16 3.15239 -0.00002
57 Torsion 5 4 3 13 -179.50408 -0.00001
58 Torsion 5 6 7 15 -178.70508 -0.00001
59 Torsion 5 6 8 9 -26.50166 -0.00000
60 Torsion 5 6 8 10 154.54631 -0.00000
61 Torsion 6 5 4 14 179.31805 -0.00001
62 Torsion 6 5 11 16 -174.92641 -0.00002
63 Torsion 7 2 1 12 179.96136 -0.00000
64 Torsion 7 2 3 13 -179.54613 0.00001
65 Torsion 7 6 5 11 177.78972 -0.00000
66 Torsion 7 6 8 9 153.83299 -0.00000
67 Torsion 7 6 8 10 -25.11904 -0.00000
68 Torsion 8 6 5 11 -1.86022 0.00000
69 Torsion 8 6 7 15 0.96154 -0.00001
70 Torsion 11 5 4 14 1.16851 -0.00000
71 Torsion 13 3 4 14 0.55028 -0.00000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 369
number of shells: 151
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 18.0 434
C 0.70 49 15.0 434
N 0.65 49 16.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 764
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.73660E-07
Largest S eigenvalue : 8.23439E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
6.74D-07 1.74D-06 6.03D-06 8.23D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Time after variat. SCF: 4851.7
Time prior to 1st pass: 4851.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250574
Stack Space remaining (MW): 62.26 62256852
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -586.7560012392 -1.18D+03 1.61D-05 2.18D-06 4878.5
d= 0,ls=0.0,diis 2 -586.7560010705 1.69D-07 6.84D-06 4.96D-06 4906.2
Total DFT energy = -586.756001070538
One electron energy = -1984.773329767962
Coulomb energy = 876.179618461021
Exchange-Corr. energy = -74.951239776686
Nuclear repulsion energy = 596.788950013089
Numeric. integr. density = 79.999992483610
Total iterative time = 54.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.881145D+01
MO Center= 2.3D+00, 7.7D-01, -3.0D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.553295 11 O s 292 0.461799 11 O s
300 0.047608 11 O s 126 0.029648 5 C s
155 -0.026640 6 C s
Vector 2 Occ=2.000000D+00 E=-1.880715D+01
MO Center= -3.2D+00, 7.2D-01, 4.4D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.553288 1 O s 2 0.461856 1 O s
10 0.043438 1 O s
Vector 3 Occ=2.000000D+00 E=-1.878142D+01
MO Center= 2.0D+00, -1.8D+00, -7.9D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.553243 9 O s 234 0.461877 9 O s
246 -0.056263 9 O s 242 0.048604 9 O s
217 0.038810 8 N s
Vector 4 Occ=2.000000D+00 E=-1.878031D+01
MO Center= 3.5D-01, -2.7D+00, 4.0D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.553246 10 O s 263 0.461875 10 O s
275 -0.055586 10 O s 271 0.048404 10 O s
217 0.038231 8 N s 72 0.032200 3 C s
Vector 5 Occ=2.000000D+00 E=-1.420900D+01
MO Center= 9.2D-01, -1.7D+00, -1.5D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.559856 8 N s 205 0.455966 8 N s
213 0.054392 8 N s 209 0.027171 8 N s
Vector 6 Occ=2.000000D+00 E=-9.985070D+00
MO Center= 1.0D+00, 7.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565885 5 C s 118 0.450591 5 C s
126 0.056681 5 C s 122 0.041001 5 C s
Vector 7 Occ=2.000000D+00 E=-9.974079D+00
MO Center= -1.8D+00, 7.8D-01, 2.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565873 2 C s 31 0.450624 2 C s
39 0.070959 2 C s 35 0.037224 2 C s
53 -0.025402 2 C dxx
Vector 8 Occ=2.000000D+00 E=-9.959844D+00
MO Center= 2.6D-01, -4.2D-01, -4.0D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565846 6 C s 147 0.450452 6 C s
155 0.061870 6 C s 151 0.037792 6 C s
217 -0.030445 8 N s 172 -0.025769 6 C dyy
Vector 9 Occ=2.000000D+00 E=-9.926539D+00
MO Center= -1.1D+00, 2.0D+00, 1.6D-01, r^2= 6.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.560547 3 C s 60 0.446530 3 C s
88 0.076621 4 C s 89 0.061137 4 C s
68 0.043600 3 C s 64 0.043271 3 C s
155 0.028820 6 C s
Vector 10 Occ=2.000000D+00 E=-9.925062D+00
MO Center= 2.5D-01, 2.0D+00, -1.6D-02, r^2= 6.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.560558 4 C s 89 0.446524 4 C s
59 -0.076714 3 C s 60 -0.061007 3 C s
97 0.047481 4 C s 93 0.040703 4 C s
184 0.030610 7 C s
Vector 11 Occ=2.000000D+00 E=-9.917894D+00
MO Center= -1.1D+00, -4.2D-01, 1.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565770 7 C s 176 0.450544 7 C s
180 0.046373 7 C s 101 -0.038251 4 C s
43 0.035486 2 C s 97 0.035494 4 C s
184 0.030986 7 C s
Vector 12 Occ=2.000000D+00 E=-1.127429D+00
MO Center= 1.0D+00, -2.0D+00, -1.8D-01, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.397822 8 N s 238 0.265917 9 O s
267 0.259272 10 O s 242 0.147659 9 O s
271 0.144699 10 O s 213 0.142429 8 N s
205 -0.139154 8 N s 204 -0.093438 8 N s
234 -0.090651 9 O s 217 0.088351 8 N s
Vector 13 Occ=2.000000D+00 E=-1.004995D+00
MO Center= 2.1D+00, 8.8D-01, -2.5D-01, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.498922 11 O s 300 0.335786 11 O s
292 -0.168472 11 O s 126 0.159417 5 C s
122 0.145139 5 C s 155 -0.116930 6 C s
291 -0.110472 11 O s 127 -0.092508 5 C px
97 -0.087377 4 C s 360 0.085830 16 H s
Vector 14 Occ=2.000000D+00 E=-9.973364D-01
MO Center= -2.9D+00, 8.7D-01, 4.1D-01, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.504691 1 O s 10 0.331560 1 O s
2 -0.169977 1 O s 35 0.144987 2 C s
39 0.117623 2 C s 1 -0.111497 1 O s
320 0.087416 12 H s 184 -0.080081 7 C s
36 -0.072667 2 C px 68 -0.068231 3 C s
Vector 15 Occ=2.000000D+00 E=-9.643135D-01
MO Center= 1.1D+00, -2.0D+00, -1.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.355273 9 O s 267 -0.356029 10 O s
271 -0.236883 10 O s 242 0.234265 9 O s
210 0.156463 8 N px 234 -0.119534 9 O s
263 0.119959 10 O s 212 -0.115468 8 N pz
206 0.109449 8 N px 211 0.083097 8 N py
Vector 16 Occ=2.000000D+00 E=-8.151552D-01
MO Center= -2.2D-01, 4.5D-01, 3.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.263705 6 C s 180 0.206662 7 C s
93 0.179579 4 C s 122 0.178029 5 C s
64 0.176858 3 C s 35 0.158666 2 C s
296 -0.105210 11 O s 147 -0.095095 6 C s
6 -0.090578 1 O s 184 0.080590 7 C s
Vector 17 Occ=2.000000D+00 E=-7.430118D-01
MO Center= -4.0D-02, 3.2D-01, 8.4D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.259736 6 C s 64 0.246167 3 C s
93 0.222618 4 C s 211 -0.132553 8 N py
209 -0.128719 8 N s 267 0.123040 10 O s
35 0.119895 2 C s 238 0.115660 9 O s
217 0.113666 8 N s 271 0.097846 10 O s
Vector 18 Occ=2.000000D+00 E=-7.015918D-01
MO Center= -5.8D-01, 6.6D-01, 9.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.266062 2 C s 180 0.254980 7 C s
122 -0.241002 5 C s 93 -0.205278 4 C s
296 0.113978 11 O s 6 -0.110457 1 O s
184 0.101137 7 C s 176 -0.094357 7 C s
31 -0.091460 2 C s 43 -0.084512 2 C s
Vector 19 Occ=2.000000D+00 E=-6.472247D-01
MO Center= 1.3D-02, 2.1D-01, 2.4D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.262712 3 C s 122 -0.217114 5 C s
209 0.216015 8 N s 180 -0.154833 7 C s
267 -0.145562 10 O s 238 -0.141613 9 O s
153 -0.133203 6 C py 213 0.128976 8 N s
271 -0.128597 10 O s 211 0.127558 8 N py
Vector 20 Occ=2.000000D+00 E=-5.985615D-01
MO Center= 2.9D-01, 8.4D-01, -1.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.221300 4 C s 180 0.181724 7 C s
35 -0.173233 2 C s 122 -0.148443 5 C s
97 0.128728 4 C s 297 0.124086 11 O px
298 0.123026 11 O py 124 0.119470 5 C py
152 -0.106460 6 C px 361 0.100495 16 H s
Vector 21 Occ=2.000000D+00 E=-5.740569D-01
MO Center= -1.2D+00, 4.7D-01, 1.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.176945 8 N s 7 0.175375 1 O px
8 -0.137193 1 O py 151 -0.137116 6 C s
35 0.132795 2 C s 11 0.123005 1 O px
321 -0.122671 12 H s 3 0.120184 1 O px
93 0.119071 4 C s 238 -0.119115 9 O s
Vector 22 Occ=2.000000D+00 E=-5.274802D-01
MO Center= 5.6D-01, 5.4D-01, -7.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.226082 3 C s 130 -0.168909 5 C s
102 0.159084 4 C px 297 -0.159293 11 O px
123 0.150693 5 C px 184 0.137280 7 C s
298 -0.137066 11 O py 132 -0.123965 5 C py
180 0.120987 7 C s 209 -0.116714 8 N s
Vector 23 Occ=2.000000D+00 E=-5.080531D-01
MO Center= 1.3D-01, -5.7D-01, 8.0D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -0.200834 10 O s 267 -0.193278 10 O s
209 0.191628 8 N s 242 -0.165762 9 O s
238 -0.164059 9 O s 151 -0.155494 6 C s
297 -0.143094 11 O px 7 -0.140648 1 O px
101 -0.132711 4 C s 180 0.121891 7 C s
Vector 24 Occ=2.000000D+00 E=-4.870707D-01
MO Center= 3.3D-01, -3.3D-01, -8.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.193200 4 C s 212 0.166359 8 N pz
210 0.163980 8 N px 72 0.160496 3 C s
43 -0.141983 2 C s 241 0.129096 9 O pz
124 -0.121045 5 C py 65 0.116585 3 C px
94 -0.114235 4 C px 37 -0.111170 2 C py
Vector 25 Occ=2.000000D+00 E=-4.748946D-01
MO Center= 4.9D-01, -7.5D-01, -8.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.220494 8 N pz 72 0.179520 3 C s
208 0.143902 8 N pz 211 0.142819 8 N py
239 0.141822 9 O px 270 0.136278 10 O pz
216 0.134543 8 N pz 130 -0.126480 5 C s
242 0.118082 9 O s 238 0.116216 9 O s
Vector 26 Occ=2.000000D+00 E=-4.638755D-01
MO Center= -3.1D-01, -5.5D-01, 1.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 0.194057 10 O s 267 0.174197 10 O s
211 0.142788 8 N py 212 -0.137529 8 N pz
269 -0.123651 10 O py 36 0.116556 2 C px
7 -0.113130 1 O px 331 -0.113580 13 H s
268 -0.108911 10 O px 43 0.103587 2 C s
Vector 27 Occ=2.000000D+00 E=-4.523479D-01
MO Center= 6.0D-01, -9.3D-01, -1.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -0.215523 9 O s 210 0.204332 8 N px
238 -0.178222 9 O s 271 0.172493 10 O s
239 -0.150095 9 O px 269 -0.146499 10 O py
267 0.140909 10 O s 206 0.133295 8 N px
241 0.129038 9 O pz 65 -0.109853 3 C px
Vector 28 Occ=2.000000D+00 E=-4.186131D-01
MO Center= -2.1D-01, 1.1D+00, 5.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.209087 4 C py 341 0.191949 14 H s
91 0.146300 4 C py 340 0.144765 14 H s
182 0.142903 7 C py 351 -0.134445 15 H s
64 -0.115230 3 C s 122 -0.114207 5 C s
35 0.111012 2 C s 151 0.110857 6 C s
Vector 29 Occ=2.000000D+00 E=-4.036437D-01
MO Center= -5.1D-01, 5.2D-01, 5.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.180369 7 C px 152 0.165666 6 C px
177 -0.129188 7 C px 37 -0.123560 2 C py
331 0.120378 13 H s 7 -0.116310 1 O px
148 0.115924 6 C px 66 0.114078 3 C py
65 -0.097073 3 C px 122 0.094711 5 C s
Vector 30 Occ=2.000000D+00 E=-3.994390D-01
MO Center= -1.6D-01, 6.9D-01, 3.1D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.172859 5 C pz 299 0.172912 11 O pz
38 0.154664 2 C pz 9 0.147081 1 O pz
303 0.145030 11 O pz 13 0.124451 1 O pz
295 0.117483 11 O pz 96 0.114439 4 C pz
67 0.109930 3 C pz 121 0.109875 5 C pz
Vector 31 Occ=2.000000D+00 E=-3.871808D-01
MO Center= -7.8D-01, 3.8D-01, 1.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.189479 1 O py 10 -0.170289 1 O s
351 0.154826 15 H s 297 0.144351 11 O px
12 0.140256 1 O py 6 -0.134466 1 O s
298 -0.134954 11 O py 4 0.132245 1 O py
182 -0.129156 7 C py 186 -0.129288 7 C py
Vector 32 Occ=2.000000D+00 E=-3.713930D-01
MO Center= -5.8D-01, 7.7D-01, 9.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.238912 1 O pz 299 -0.229066 11 O pz
13 0.205383 1 O pz 303 -0.195174 11 O pz
38 0.171923 2 C pz 5 0.162740 1 O pz
295 -0.155953 11 O pz 125 -0.150183 5 C pz
34 0.110867 2 C pz 121 -0.097326 5 C pz
Vector 33 Occ=2.000000D+00 E=-3.464185D-01
MO Center= 5.5D-01, 9.3D-01, -5.8D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 0.231392 11 O py 101 -0.191749 4 C s
300 -0.177213 11 O s 302 0.176013 11 O py
72 -0.160384 3 C s 294 0.160965 11 O py
297 -0.158941 11 O px 94 -0.153009 4 C px
8 0.144873 1 O py 65 0.145505 3 C px
Vector 34 Occ=2.000000D+00 E=-3.379374D-01
MO Center= -1.4D+00, 8.4D-01, 2.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.185303 1 O py 72 -0.175363 3 C s
37 -0.169507 2 C py 10 -0.159229 1 O s
41 -0.155142 2 C py 66 0.155549 3 C py
12 0.143789 1 O py 182 0.136683 7 C py
4 0.129720 1 O py 130 0.128477 5 C s
Vector 35 Occ=2.000000D+00 E=-2.985366D-01
MO Center= -3.7D-01, 6.7D-01, 5.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.243477 1 O pz 299 0.240765 11 O pz
13 0.215947 1 O pz 303 0.212340 11 O pz
5 0.166084 1 O pz 295 0.164102 11 O pz
154 -0.135456 6 C pz 96 -0.120460 4 C pz
183 -0.118863 7 C pz 67 -0.117329 3 C pz
Vector 36 Occ=2.000000D+00 E=-2.752655D-01
MO Center= 1.1D+00, -2.1D+00, -2.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.305579 3 C s 241 0.264005 9 O pz
270 -0.261598 10 O pz 130 -0.246087 5 C s
217 0.237043 8 N s 245 0.230351 9 O pz
274 -0.229552 10 O pz 237 0.180354 9 O pz
266 -0.179110 10 O pz 239 0.175086 9 O px
Vector 37 Occ=2.000000D+00 E=-2.695366D-01
MO Center= -1.9D-01, 1.1D-01, 1.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.189477 3 C pz 154 -0.188809 6 C pz
96 0.185206 4 C pz 268 0.183496 10 O px
272 0.163643 10 O px 183 -0.157103 7 C pz
71 0.147243 3 C pz 158 -0.147396 6 C pz
100 0.144821 4 C pz 264 0.127405 10 O px
Vector 38 Occ=2.000000D+00 E=-2.589706D-01
MO Center= 9.8D-01, -1.8D+00, -1.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.265110 9 O py 244 0.238523 9 O py
269 0.239066 10 O py 273 0.206662 10 O py
217 -0.196633 8 N s 236 0.185426 9 O py
265 0.169180 10 O py 268 -0.125113 10 O px
272 -0.122694 10 O px 153 0.120349 6 C py
Vector 39 Occ=2.000000D+00 E=-2.378579D-01
MO Center= 9.9D-01, -1.8D+00, -2.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.308615 9 O py 244 0.283231 9 O py
268 0.219461 10 O px 236 0.212414 9 O py
272 0.191181 10 O px 264 0.152772 10 O px
270 -0.149314 10 O pz 273 -0.131584 10 O py
274 -0.127194 10 O pz 269 -0.122288 10 O py
Vector 40 Occ=2.000000D+00 E=-2.106236D-01
MO Center= -4.6D-01, 7.0D-01, 6.8D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.206046 1 O pz 299 -0.195621 11 O pz
13 0.193886 1 O pz 38 -0.184158 2 C pz
303 -0.184436 11 O pz 125 0.179986 5 C pz
42 -0.166203 2 C pz 129 0.162856 5 C pz
5 0.140893 1 O pz 183 -0.139001 7 C pz
Vector 41 Occ=0.000000D+00 E=-1.212199D-01
MO Center= 6.0D-01, -1.1D+00, -1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.311043 3 C s 216 -0.255059 8 N pz
212 -0.240346 8 N pz 130 -0.207256 5 C s
245 0.205144 9 O pz 274 0.197107 10 O pz
241 0.194765 9 O pz 270 0.184545 10 O pz
71 -0.166922 3 C pz 214 -0.162333 8 N px
Vector 42 Occ=0.000000D+00 E=-6.300223D-02
MO Center= -5.5D-02, 5.5D-01, 1.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.445405 4 C pz 100 0.330637 4 C pz
162 -0.325789 6 C pz 191 0.315067 7 C pz
75 -0.295764 3 C pz 187 0.279232 7 C pz
96 0.238609 4 C pz 220 0.228054 8 N pz
246 0.207296 9 O s 71 -0.203521 3 C pz
Vector 43 Occ=0.000000D+00 E=-4.099566D-02
MO Center= -3.1D-01, 1.8D+00, 2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.791795 2 C s 343 -0.792154 14 H s
333 -0.776439 13 H s 217 0.628212 8 N s
74 0.536731 3 C py 161 0.500535 6 C py
101 -0.458466 4 C s 103 0.454094 4 C py
45 0.445709 2 C py 188 0.414621 7 C s
Vector 44 Occ=0.000000D+00 E=-3.928763D-02
MO Center= -1.2D+00, 1.6D+00, -1.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.057176 2 C s 333 -0.931990 13 H s
343 -0.734390 14 H s 74 0.696357 3 C py
72 0.671464 3 C s 102 0.629766 4 C px
101 -0.489716 4 C s 161 0.479773 6 C py
323 -0.455006 12 H s 45 0.391334 2 C py
Vector 45 Occ=0.000000D+00 E=-3.468208D-02
MO Center= 1.0D-01, 2.3D+00, 8.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -1.693275 4 C s 43 1.664512 2 C s
72 1.355600 3 C s 103 -1.186902 4 C py
343 1.118611 14 H s 130 -1.095316 5 C s
74 0.987373 3 C py 73 0.957743 3 C px
102 0.838006 4 C px 333 -0.700518 13 H s
Vector 46 Occ=0.000000D+00 E=-9.162101D-03
MO Center= -3.3D-01, 2.7D+00, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.503517 4 C s 72 2.425779 3 C s
333 -1.770599 13 H s 343 -1.665283 14 H s
217 -1.093686 8 N s 43 -1.004461 2 C s
73 -0.941308 3 C px 323 0.849387 12 H s
102 0.799046 4 C px 363 0.793994 16 H s
Vector 47 Occ=0.000000D+00 E= 8.560712D-03
MO Center= -1.1D+00, -1.0D+00, 1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 3.563573 15 H s 43 -3.224606 2 C s
102 -3.179530 4 C px 190 3.043604 7 C py
101 2.900660 4 C s 161 -2.806806 6 C py
217 -2.566548 8 N s 132 2.130483 5 C py
45 -1.803726 2 C py 189 1.806557 7 C px
Vector 48 Occ=0.000000D+00 E= 2.168354D-02
MO Center= -9.3D-01, 5.9D-01, 1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.907549 3 C s 130 -4.178650 5 C s
333 -3.623750 13 H s 217 3.483661 8 N s
102 3.082267 4 C px 74 2.769165 3 C py
353 2.599699 15 H s 132 -2.197364 5 C py
159 -2.176584 6 C s 188 -1.856141 7 C s
Vector 49 Occ=0.000000D+00 E= 3.378478D-02
MO Center= -2.9D-01, 2.1D+00, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.917776 14 H s 103 -4.616475 4 C py
333 -3.872491 13 H s 72 3.327632 3 C s
101 -3.331037 4 C s 74 3.054102 3 C py
43 2.814117 2 C s 130 -1.969981 5 C s
363 -1.705280 16 H s 73 1.667299 3 C px
Vector 50 Occ=0.000000D+00 E= 3.818686D-02
MO Center= -5.2D-01, 1.6D+00, 3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 1.199395 9 O s 72 1.043724 3 C s
162 -0.968418 6 C pz 218 -0.859766 8 N px
220 0.833597 8 N pz 343 0.789970 14 H s
275 -0.765340 10 O s 43 0.757400 2 C s
133 0.755128 5 C pz 75 0.672140 3 C pz
Vector 51 Occ=0.000000D+00 E= 5.577258D-02
MO Center= -2.2D-01, 8.8D-01, 3.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.747492 3 C s 130 -3.385370 5 C s
159 -2.500885 6 C s 217 2.044009 8 N s
160 -2.030871 6 C px 101 2.003570 4 C s
132 -1.941612 5 C py 44 -1.775240 2 C px
188 -1.734203 7 C s 104 -1.606512 4 C pz
Vector 52 Occ=0.000000D+00 E= 5.796109D-02
MO Center= -3.0D-01, -2.4D-01, -2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.683979 3 C s 130 -6.179852 5 C s
159 -3.931141 6 C s 102 3.781049 4 C px
132 -3.657533 5 C py 44 -3.400547 2 C px
161 3.284872 6 C py 73 3.256486 3 C px
160 -3.009363 6 C px 333 2.866391 13 H s
Vector 53 Occ=0.000000D+00 E= 6.162393D-02
MO Center= -8.2D-01, 2.1D+00, 2.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.339501 2 C s 323 -2.062184 12 H s
130 2.035285 5 C s 102 2.017749 4 C px
343 -2.011793 14 H s 188 1.904345 7 C s
45 1.868770 2 C py 73 -1.847298 3 C px
159 1.849894 6 C s 333 -1.687242 13 H s
Vector 54 Occ=0.000000D+00 E= 6.901164D-02
MO Center= 6.4D-01, 1.1D+00, -6.0D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.912483 4 C s 43 -4.775327 2 C s
44 -3.972361 2 C px 74 -3.544605 3 C py
102 -3.413233 4 C px 363 3.256257 16 H s
353 -2.915402 15 H s 73 -2.896135 3 C px
190 -2.680243 7 C py 323 -2.521539 12 H s
Vector 55 Occ=0.000000D+00 E= 7.166551D-02
MO Center= -3.4D-01, 4.6D-01, 1.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.560455 3 C s 102 1.575787 4 C px
132 -1.478980 5 C py 130 -1.407010 5 C s
75 -1.196377 3 C pz 101 0.822952 4 C s
343 -0.821966 14 H s 133 0.797454 5 C pz
161 0.769952 6 C py 159 -0.696693 6 C s
Vector 56 Occ=0.000000D+00 E= 8.088240D-02
MO Center= -9.4D-01, 1.5D+00, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.162480 3 C s 102 9.257594 4 C px
130 -8.579590 5 C s 132 -6.361236 5 C py
73 6.242245 3 C px 43 5.734275 2 C s
343 -5.364329 14 H s 159 -3.606186 6 C s
323 2.223247 12 H s 161 2.078217 6 C py
Vector 57 Occ=0.000000D+00 E= 9.246343D-02
MO Center= -9.0D-01, 2.4D+00, 6.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 -6.187301 13 H s 101 5.938761 4 C s
73 -4.771115 3 C px 161 4.386592 6 C py
43 -4.174794 2 C s 74 3.366442 3 C py
130 3.274385 5 C s 217 3.270892 8 N s
103 2.891949 4 C py 45 -2.446861 2 C py
Vector 58 Occ=0.000000D+00 E= 9.447909D-02
MO Center= -2.5D-01, 7.4D-01, 3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.982667 2 C s 102 9.835320 4 C px
101 -9.323425 4 C s 72 8.778281 3 C s
73 8.478077 3 C px 130 -7.707828 5 C s
132 -5.145980 5 C py 343 -4.486519 14 H s
74 3.534821 3 C py 45 3.149631 2 C py
Vector 59 Occ=0.000000D+00 E= 9.822780D-02
MO Center= -6.7D-01, 7.2D-01, -1.8D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.741316 2 C pz 217 2.461494 8 N s
43 -2.086055 2 C s 133 -2.077531 5 C pz
191 -1.843711 7 C pz 162 1.814748 6 C pz
72 -1.766927 3 C s 101 1.741504 4 C s
102 -1.671299 4 C px 74 -1.528151 3 C py
Vector 60 Occ=0.000000D+00 E= 1.030547D-01
MO Center= 3.4D-01, 8.4D-01, -1.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.142138 4 C s 217 8.138951 8 N s
131 6.356760 5 C px 72 6.277027 3 C s
43 -5.278147 2 C s 74 -5.286739 3 C py
44 -5.236769 2 C px 159 -5.083587 6 C s
333 4.601273 13 H s 130 -4.499657 5 C s
Vector 61 Occ=0.000000D+00 E= 1.069299D-01
MO Center= -4.3D-01, -3.5D-02, 3.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.424741 3 C s 101 9.023650 4 C s
130 -7.614267 5 C s 132 -6.435391 5 C py
43 -5.195247 2 C s 45 -5.064942 2 C py
159 -4.904092 6 C s 103 -4.342014 4 C py
74 -4.168384 3 C py 333 3.893755 13 H s
Vector 62 Occ=0.000000D+00 E= 1.136702D-01
MO Center= -2.7D-02, 5.1D-01, -1.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.728076 3 C s 101 5.004081 4 C s
43 -4.122135 2 C s 130 -3.911269 5 C s
45 -3.840419 2 C py 133 -3.429953 5 C pz
132 -2.448015 5 C py 103 -2.218920 4 C py
104 2.202154 4 C pz 73 -2.129325 3 C px
Vector 63 Occ=0.000000D+00 E= 1.152929D-01
MO Center= -4.1D-01, 4.6D-01, 9.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.145964 2 C s 162 3.135367 6 C pz
101 -2.816095 4 C s 75 2.770518 3 C pz
73 2.474470 3 C px 104 -2.194830 4 C pz
46 -2.139174 2 C pz 102 1.968087 4 C px
45 1.734887 2 C py 130 -1.526362 5 C s
Vector 64 Occ=0.000000D+00 E= 1.206002D-01
MO Center= -7.4D-01, 1.1D+00, 8.3D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.210059 3 C s 101 16.842478 4 C s
43 -14.947968 2 C s 103 -10.891167 4 C py
45 -10.833899 2 C py 130 -9.897239 5 C s
343 7.841656 14 H s 188 -7.523643 7 C s
73 -7.148349 3 C px 159 -6.988918 6 C s
Vector 65 Occ=0.000000D+00 E= 1.232931D-01
MO Center= -1.2D+00, -1.5D-01, 1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -24.038902 4 C s 43 23.354861 2 C s
73 12.508953 3 C px 45 11.146590 2 C py
190 -8.240982 7 C py 74 8.126602 3 C py
353 -8.037974 15 H s 217 7.132076 8 N s
188 6.300867 7 C s 102 6.144013 4 C px
Vector 66 Occ=0.000000D+00 E= 1.308420D-01
MO Center= 6.8D-02, 8.0D-01, -4.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.040061 4 C s 72 17.122883 3 C s
130 -12.029720 5 C s 43 -11.909155 2 C s
132 -11.368259 5 C py 159 -8.446302 6 C s
74 -7.589301 3 C py 188 -5.825885 7 C s
102 5.666299 4 C px 45 -4.265627 2 C py
Vector 67 Occ=0.000000D+00 E= 1.431604D-01
MO Center= 1.9D-01, 3.0D-01, 1.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.649023 3 C s 102 14.266730 4 C px
130 -11.143322 5 C s 132 -10.076281 5 C py
131 -8.587563 5 C px 343 -7.895010 14 H s
189 -5.441902 7 C px 353 -5.160520 15 H s
190 -4.868330 7 C py 73 4.215763 3 C px
Vector 68 Occ=0.000000D+00 E= 1.479221D-01
MO Center= 4.6D-02, 2.2D-01, 1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.714803 3 C s 132 -9.812225 5 C py
130 -8.820467 5 C s 162 -8.083254 6 C pz
101 7.042408 4 C s 275 -6.331594 10 O s
159 -5.657680 6 C s 246 5.605372 9 O s
191 5.139578 7 C pz 220 5.107056 8 N pz
Vector 69 Occ=0.000000D+00 E= 1.589179D-01
MO Center= -1.8D-01, 7.0D-02, 6.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.745723 3 C s 130 -16.443785 5 C s
132 -13.722526 5 C py 102 12.857638 4 C px
159 -8.883879 6 C s 73 5.597799 3 C px
75 -5.331498 3 C pz 188 -5.334238 7 C s
46 5.218128 2 C pz 133 -4.967868 5 C pz
Vector 70 Occ=0.000000D+00 E= 1.647165D-01
MO Center= -3.3D-01, 4.9D-01, -8.6D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 35.275585 3 C s 130 -24.621723 5 C s
102 18.834657 4 C px 132 -17.295046 5 C py
159 -12.872088 6 C s 217 10.716650 8 N s
103 -7.757472 4 C py 188 -7.233122 7 C s
101 6.890699 4 C s 161 6.668085 6 C py
Vector 71 Occ=0.000000D+00 E= 1.689893D-01
MO Center= -3.8D-01, 3.4D-01, -1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.844392 3 C s 130 -23.636560 5 C s
102 17.101927 4 C px 132 -16.067446 5 C py
159 -12.623928 6 C s 73 12.389678 3 C px
44 -9.740765 2 C px 160 -9.698808 6 C px
217 7.971236 8 N s 103 -7.738307 4 C py
Vector 72 Occ=0.000000D+00 E= 1.726701D-01
MO Center= -9.9D-02, -1.7D-01, -1.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.600159 3 C s 43 22.273376 2 C s
73 19.314940 3 C px 130 -18.693172 5 C s
101 -16.033049 4 C s 102 15.721193 4 C px
217 -14.655091 8 N s 103 -9.712136 4 C py
132 -8.778250 5 C py 45 7.714254 2 C py
Vector 73 Occ=0.000000D+00 E= 1.791477D-01
MO Center= -7.9D-01, 7.3D-01, 4.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.598856 3 C s 130 -22.629135 5 C s
101 18.410733 4 C s 132 -16.366558 5 C py
159 -14.003969 6 C s 102 10.792304 4 C px
188 -10.838239 7 C s 43 -10.279777 2 C s
44 -10.325770 2 C px 217 9.450641 8 N s
Vector 74 Occ=0.000000D+00 E= 1.850628D-01
MO Center= -1.5D-01, 4.9D-01, -7.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.052966 4 C s 43 -15.728842 2 C s
73 -14.473831 3 C px 217 -11.899073 8 N s
130 10.988059 5 C s 72 -9.018543 3 C s
102 -8.053744 4 C px 161 -8.089173 6 C py
160 6.808698 6 C px 132 6.558518 5 C py
Vector 75 Occ=0.000000D+00 E= 1.867516D-01
MO Center= -4.4D-02, 3.0D-01, 2.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 60.060354 4 C s 43 -49.395101 2 C s
45 -26.223514 2 C py 73 -23.857786 3 C px
72 20.735756 3 C s 74 -15.335009 3 C py
102 -14.138336 4 C px 159 -11.301088 6 C s
188 -11.230838 7 C s 131 10.545987 5 C px
Vector 76 Occ=0.000000D+00 E= 1.981381D-01
MO Center= 1.8D-01, 1.3D-01, -2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.919227 2 C s 217 -10.162329 8 N s
101 -9.230811 4 C s 102 9.199574 4 C px
73 8.093939 3 C px 72 6.688051 3 C s
161 -6.294070 6 C py 130 -5.458230 5 C s
275 4.351778 10 O s 74 4.319013 3 C py
Vector 77 Occ=0.000000D+00 E= 2.074915D-01
MO Center= -2.3D-01, 3.3D-02, 1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.639758 4 C s 43 -16.355014 2 C s
72 12.148700 3 C s 74 -9.228914 3 C py
130 -8.147276 5 C s 45 -8.015490 2 C py
159 -7.102142 6 C s 188 -6.360669 7 C s
132 -5.702622 5 C py 73 -4.881081 3 C px
Vector 78 Occ=0.000000D+00 E= 2.092304D-01
MO Center= 5.5D-01, -2.0D-01, 2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.013056 3 C s 130 -14.980410 5 C s
217 -13.553842 8 N s 102 10.963606 4 C px
132 -10.399910 5 C py 103 -8.917122 4 C py
161 -5.727642 6 C py 159 -5.341954 6 C s
160 4.516514 6 C px 246 4.490355 9 O s
Vector 79 Occ=0.000000D+00 E= 2.183252D-01
MO Center= 1.7D-01, 5.7D-01, 2.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 44.494124 3 C s 130 -32.591603 5 C s
102 26.272236 4 C px 43 17.351854 2 C s
132 -17.156584 5 C py 103 -15.143341 4 C py
73 14.943706 3 C px 159 -13.826200 6 C s
74 12.518265 3 C py 101 -9.238601 4 C s
Vector 80 Occ=0.000000D+00 E= 2.295516D-01
MO Center= -7.2D-01, 3.5D-02, 2.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.598644 4 C s 43 -15.327398 2 C s
72 12.930707 3 C s 132 -10.824563 5 C py
73 -8.759785 3 C px 189 7.836940 7 C px
45 -6.605810 2 C py 44 -5.729342 2 C px
74 -5.719275 3 C py 130 -5.478900 5 C s
Vector 81 Occ=0.000000D+00 E= 2.394464D-01
MO Center= -9.0D-01, 6.4D-01, 2.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 20.192778 4 C px 72 18.985875 3 C s
43 18.501418 2 C s 130 -16.638855 5 C s
73 16.116920 3 C px 132 -12.597337 5 C py
101 -11.482366 4 C s 343 -6.743378 14 H s
217 -6.295003 8 N s 45 5.735289 2 C py
Vector 82 Occ=0.000000D+00 E= 2.478497D-01
MO Center= -6.7D-01, -2.0D-01, -3.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.149134 3 C s 43 17.072559 2 C s
130 -15.528626 5 C s 73 12.965102 3 C px
102 12.923059 4 C px 103 -12.439699 4 C py
101 -12.064345 4 C s 74 11.053862 3 C py
190 -10.569964 7 C py 132 -9.700413 5 C py
Vector 83 Occ=0.000000D+00 E= 2.480515D-01
MO Center= -4.8D-01, -8.9D-02, 2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.175183 3 C s 43 32.943013 2 C s
102 27.299854 4 C px 101 -25.537670 4 C s
130 -25.263075 5 C s 73 24.902617 3 C px
132 -17.626373 5 C py 103 -11.306654 4 C py
74 9.995983 3 C py 45 9.675807 2 C py
Vector 84 Occ=0.000000D+00 E= 2.546230D-01
MO Center= -2.4D-01, 8.4D-01, -1.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.381937 2 C s 102 25.915927 4 C px
73 25.178758 3 C px 72 24.495035 3 C s
101 -23.369593 4 C s 130 -23.117458 5 C s
132 -10.570982 5 C py 45 9.790747 2 C py
103 -7.103478 4 C py 74 6.479764 3 C py
Vector 85 Occ=0.000000D+00 E= 2.605247D-01
MO Center= 1.7D-03, 4.5D-01, -1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 54.993081 3 C s 130 -35.933290 5 C s
101 31.079174 4 C s 132 -29.628210 5 C py
159 -21.116604 6 C s 102 20.897955 4 C px
45 -14.858889 2 C py 188 -14.369158 7 C s
43 -14.029320 2 C s 160 -10.472398 6 C px
Vector 86 Occ=0.000000D+00 E= 2.702970D-01
MO Center= 8.8D-01, 2.7D-01, -3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.699050 3 C s 133 5.989910 5 C pz
130 -5.778561 5 C s 102 5.062517 4 C px
217 4.856525 8 N s 162 -4.793592 6 C pz
44 4.126014 2 C px 132 -3.948959 5 C py
104 -3.882178 4 C pz 43 3.784946 2 C s
Vector 87 Occ=0.000000D+00 E= 2.728759D-01
MO Center= 1.1D+00, -5.8D-01, 2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -26.549454 4 C s 43 26.042094 2 C s
102 18.965816 4 C px 73 18.724824 3 C px
130 -16.778567 5 C s 72 16.536015 3 C s
217 9.918302 8 N s 74 9.333012 3 C py
45 8.912722 2 C py 103 -8.950227 4 C py
Vector 88 Occ=0.000000D+00 E= 2.865268D-01
MO Center= 1.7D-01, -5.6D-01, 3.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -13.412513 4 C s 43 12.792987 2 C s
74 11.477929 3 C py 102 7.306696 4 C px
219 -6.829545 8 N py 217 -6.482945 8 N s
162 -6.066067 6 C pz 246 5.955080 9 O s
333 -5.288204 13 H s 220 5.230014 8 N pz
Vector 89 Occ=0.000000D+00 E= 2.907587D-01
MO Center= 1.3D-01, 6.9D-01, -4.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 12.665502 4 C py 343 -8.522514 14 H s
102 6.128966 4 C px 161 5.798644 6 C py
72 -5.359443 3 C s 44 5.239346 2 C px
188 5.132729 7 C s 130 4.854174 5 C s
159 4.672641 6 C s 162 4.694911 6 C pz
Vector 90 Occ=0.000000D+00 E= 2.965916D-01
MO Center= -2.2D-02, 1.1D-01, -1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 9.898329 7 C py 103 -9.457830 4 C py
45 -8.679774 2 C py 74 8.257790 3 C py
72 7.792039 3 C s 161 -6.523453 6 C py
333 -5.831092 13 H s 131 5.551236 5 C px
43 -5.316356 2 C s 343 5.027325 14 H s
Vector 91 Occ=0.000000D+00 E= 2.979317D-01
MO Center= -5.5D-01, 3.3D-01, 2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.592018 4 C s 43 -26.387038 2 C s
72 25.380023 3 C s 45 -17.985089 2 C py
130 -16.891301 5 C s 132 -12.859100 5 C py
159 -12.551088 6 C s 188 -11.859385 7 C s
189 8.081475 7 C px 73 -7.122324 3 C px
Vector 92 Occ=0.000000D+00 E= 3.082910D-01
MO Center= 3.6D-01, -6.6D-01, -2.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.146783 2 C s 101 -17.498553 4 C s
73 16.324021 3 C px 72 16.009654 3 C s
102 15.858306 4 C px 130 -11.620833 5 C s
132 -10.234715 5 C py 190 -10.009190 7 C py
45 9.106341 2 C py 103 -7.487528 4 C py
Vector 93 Occ=0.000000D+00 E= 3.149809D-01
MO Center= 6.9D-02, -1.3D-01, -8.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.183532 3 C s 130 -22.946179 5 C s
101 22.807605 4 C s 132 -16.559383 5 C py
159 -15.707564 6 C s 160 -14.507388 6 C px
189 12.147226 7 C px 74 -11.974935 3 C py
43 -11.809589 2 C s 44 -10.123512 2 C px
Vector 94 Occ=0.000000D+00 E= 3.213723D-01
MO Center= -6.9D-03, -4.7D-01, -1.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -20.511119 4 C s 43 19.596369 2 C s
45 11.533098 2 C py 73 11.316578 3 C px
102 6.942499 4 C px 103 5.248293 4 C py
14 -5.118563 1 O s 353 4.240460 15 H s
343 -3.974609 14 H s 97 3.879203 4 C s
Vector 95 Occ=0.000000D+00 E= 3.271007D-01
MO Center= 1.4D+00, -3.6D-01, -1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.758938 3 C s 132 -19.126016 5 C py
130 -17.188953 5 C s 102 12.632736 4 C px
159 -10.614857 6 C s 161 9.802393 6 C py
73 9.462710 3 C px 304 -7.354077 11 O s
131 6.803157 5 C px 190 -6.787234 7 C py
Vector 96 Occ=0.000000D+00 E= 3.306595D-01
MO Center= -1.1D+00, -5.0D-01, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.406128 3 C s 14 7.029662 1 O s
132 -6.661491 5 C py 130 -6.601802 5 C s
101 6.433344 4 C s 43 -5.937973 2 C s
219 -5.645137 8 N py 159 -4.571902 6 C s
155 4.483181 6 C s 102 3.797401 4 C px
Vector 97 Occ=0.000000D+00 E= 3.480090D-01
MO Center= 3.3D-01, -2.4D-01, 2.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.006801 2 C s 101 -20.630753 4 C s
102 17.447567 4 C px 73 12.444977 3 C px
72 11.160370 3 C s 189 -10.826879 7 C px
131 -10.421586 5 C px 130 -9.940552 5 C s
160 9.617849 6 C px 132 -8.744117 5 C py
Vector 98 Occ=0.000000D+00 E= 3.510289D-01
MO Center= -2.7D-01, -9.1D-01, 3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 37.615816 3 C s 101 32.593875 4 C s
130 -23.805866 5 C s 43 -21.176297 2 C s
132 -16.793863 5 C py 159 -15.999217 6 C s
45 -14.446505 2 C py 188 -11.355108 7 C s
103 -9.065601 4 C py 102 7.009493 4 C px
Vector 99 Occ=0.000000D+00 E= 3.554292D-01
MO Center= -3.8D-01, -4.8D-01, 3.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 40.698729 3 C s 130 -27.675632 5 C s
132 -22.185057 5 C py 101 18.247386 4 C s
102 17.175974 4 C px 159 -14.846718 6 C s
189 13.215791 7 C px 160 -11.515616 6 C px
188 -9.214921 7 C s 44 -8.718452 2 C px
Vector 100 Occ=0.000000D+00 E= 3.638106D-01
MO Center= 1.4D+00, -8.0D-01, -3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.116945 2 C s 101 -17.112751 4 C s
73 10.295137 3 C px 102 8.787350 4 C px
45 8.331638 2 C py 217 -7.944798 8 N s
218 -6.313203 8 N px 74 5.374523 3 C py
306 -5.133175 11 O py 126 -4.632516 5 C s
Vector 101 Occ=0.000000D+00 E= 3.861469D-01
MO Center= 5.4D-01, 3.3D-01, 8.6D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.335168 3 C s 43 24.617948 2 C s
130 -23.639915 5 C s 102 21.209031 4 C px
73 20.598462 3 C px 101 -19.355295 4 C s
132 -13.322940 5 C py 103 -11.242327 4 C py
217 -9.576617 8 N s 304 9.536496 11 O s
Vector 102 Occ=0.000000D+00 E= 3.874998D-01
MO Center= -4.9D-01, -4.2D-01, 3.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.126274 3 C s 217 24.197465 8 N s
130 -18.475409 5 C s 160 -16.622808 6 C px
44 -14.969527 2 C px 189 13.565158 7 C px
73 13.229490 3 C px 161 13.017689 6 C py
132 -12.877677 5 C py 246 -11.645124 9 O s
Vector 103 Occ=0.000000D+00 E= 4.102845D-01
MO Center= -2.0D-01, 1.2D+00, 1.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.657897 3 C s 101 18.209871 4 C s
217 15.575460 8 N s 43 -13.031288 2 C s
130 -11.362056 5 C s 132 -10.433969 5 C py
159 -8.080177 6 C s 275 -8.042029 10 O s
45 -7.748211 2 C py 188 -6.776358 7 C s
Vector 104 Occ=0.000000D+00 E= 4.299885D-01
MO Center= 1.4D-02, 4.1D-01, -2.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 27.815341 8 N s 161 12.435193 6 C py
160 -10.663853 6 C px 246 -10.678966 9 O s
130 -8.009077 5 C s 159 -7.923903 6 C s
72 7.805431 3 C s 184 -7.268989 7 C s
275 -6.802348 10 O s 132 -6.720297 5 C py
Vector 105 Occ=0.000000D+00 E= 4.333757D-01
MO Center= -8.9D-01, 9.1D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.201268 3 C s 101 8.561193 4 C s
43 -8.262519 2 C s 44 7.791179 2 C px
45 -7.622587 2 C py 73 -7.260499 3 C px
68 -6.989825 3 C s 130 -6.763751 5 C s
103 -6.665088 4 C py 14 6.123596 1 O s
Vector 106 Occ=0.000000D+00 E= 4.394428D-01
MO Center= -3.4D-01, 1.0D+00, 1.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.202951 8 N s 246 -6.836109 9 O s
160 -6.548416 6 C px 161 5.922413 6 C py
218 4.902923 8 N px 190 -4.834970 7 C py
101 4.601816 4 C s 44 -3.944875 2 C px
189 3.799861 7 C px 162 3.512378 6 C pz
Vector 107 Occ=0.000000D+00 E= 4.461080D-01
MO Center= -3.7D-01, 8.6D-01, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 8.422973 11 O s 101 7.901457 4 C s
184 7.625639 7 C s 246 7.517611 9 O s
74 -7.046121 3 C py 97 -6.710942 4 C s
72 6.229722 3 C s 130 -6.169388 5 C s
43 -6.063323 2 C s 188 -6.028800 7 C s
Vector 108 Occ=0.000000D+00 E= 4.655792D-01
MO Center= 4.5D-01, 4.5D-01, -7.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.902430 4 C s 43 -14.228051 2 C s
72 13.176232 3 C s 217 8.221572 8 N s
45 -8.112501 2 C py 132 -7.879992 5 C py
130 -6.805486 5 C s 73 -5.981714 3 C px
159 -5.991702 6 C s 161 4.813928 6 C py
Vector 109 Occ=0.000000D+00 E= 4.690415D-01
MO Center= -1.9D-01, 1.9D-01, 1.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 13.938008 10 O s 246 -12.129889 9 O s
72 -11.974260 3 C s 218 8.226665 8 N px
132 7.411884 5 C py 220 -6.589805 8 N pz
130 5.876400 5 C s 219 5.151709 8 N py
102 -4.816988 4 C px 217 -4.335228 8 N s
Vector 110 Occ=0.000000D+00 E= 4.709536D-01
MO Center= 3.6D-01, -3.6D-01, 5.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 19.124241 9 O s 275 -17.662725 10 O s
218 -13.814626 8 N px 220 10.078522 8 N pz
72 7.103771 3 C s 219 -6.427397 8 N py
162 -5.768014 6 C pz 189 -5.700612 7 C px
132 -4.920411 5 C py 102 4.054543 4 C px
Vector 111 Occ=0.000000D+00 E= 4.881098D-01
MO Center= -1.2D+00, 8.2D-01, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.517031 3 C s 130 -23.346125 5 C s
102 17.571863 4 C px 132 -17.100183 5 C py
73 11.154616 3 C px 159 -11.132304 6 C s
44 -7.001190 2 C px 188 -6.825801 7 C s
14 -6.726600 1 O s 101 6.751328 4 C s
Vector 112 Occ=0.000000D+00 E= 4.974499D-01
MO Center= -3.5D-01, 2.7D-01, -1.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.802052 3 C s 101 13.238210 4 C s
130 -9.943940 5 C s 43 -9.181725 2 C s
132 -8.681156 5 C py 155 -8.168952 6 C s
159 -6.626318 6 C s 188 -5.460606 7 C s
45 -5.234376 2 C py 189 4.799800 7 C px
Vector 113 Occ=0.000000D+00 E= 5.044285D-01
MO Center= -1.7D-01, 9.5D-01, 1.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.539712 3 C s 101 10.713035 4 C s
217 9.585224 8 N s 130 -8.844725 5 C s
132 -8.749861 5 C py 43 -8.215902 2 C s
159 -7.371581 6 C s 155 -7.322397 6 C s
161 5.980438 6 C py 188 -5.769951 7 C s
Vector 114 Occ=0.000000D+00 E= 5.119932D-01
MO Center= -2.7D-01, 8.9D-01, 1.4D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.981910 2 C s 101 -10.969541 4 C s
102 7.489308 4 C px 73 7.013452 3 C px
72 6.960624 3 C s 39 6.492279 2 C s
126 -6.006708 5 C s 74 5.634134 3 C py
130 -5.357595 5 C s 45 5.083753 2 C py
Vector 115 Occ=0.000000D+00 E= 5.172048D-01
MO Center= 6.2D-01, 9.8D-01, 4.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -29.731954 4 C s 43 29.515482 2 C s
73 15.981982 3 C px 102 13.550009 4 C px
45 12.623812 2 C py 74 11.310941 3 C py
126 -7.942710 5 C s 155 6.608265 6 C s
39 6.551186 2 C s 103 -6.245544 4 C py
Vector 116 Occ=0.000000D+00 E= 5.241929D-01
MO Center= -1.5D+00, 6.9D-01, 1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.422470 3 C s 130 -25.819727 5 C s
102 20.998293 4 C px 132 -17.215326 5 C py
73 16.463752 3 C px 43 14.453017 2 C s
159 -11.235089 6 C s 103 -9.213163 4 C py
101 -8.762384 4 C s 126 -7.271585 5 C s
Vector 117 Occ=0.000000D+00 E= 5.406492D-01
MO Center= -5.3D-01, 6.9D-01, 8.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.264455 3 C s 130 -24.251038 5 C s
102 16.939403 4 C px 73 15.192216 3 C px
132 -14.846329 5 C py 159 -11.721085 6 C s
43 11.336131 2 C s 103 -8.492236 4 C py
126 8.471044 5 C s 68 -7.175765 3 C s
Vector 118 Occ=0.000000D+00 E= 5.473197D-01
MO Center= -8.0D-01, 1.0D+00, 1.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 10.474448 4 C px 43 7.866763 2 C s
72 7.515356 3 C s 132 -7.278266 5 C py
130 -5.975835 5 C s 161 5.957861 6 C py
39 -5.710616 2 C s 101 -5.262841 4 C s
73 4.231829 3 C px 343 -4.140109 14 H s
Vector 119 Occ=0.000000D+00 E= 5.535734D-01
MO Center= -9.7D-02, 1.1D+00, -2.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 12.833261 4 C px 43 10.822855 2 C s
72 8.366890 3 C s 132 -8.078699 5 C py
101 -7.887153 4 C s 217 7.622265 8 N s
130 -7.013372 5 C s 161 6.566697 6 C py
39 -5.683746 2 C s 73 5.533644 3 C px
Vector 120 Occ=0.000000D+00 E= 5.673241D-01
MO Center= -3.8D-01, 1.2D+00, 2.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.925942 8 N s 155 -4.439440 6 C s
101 -4.391682 4 C s 43 3.990514 2 C s
161 3.825918 6 C py 97 3.719646 4 C s
246 -3.295986 9 O s 45 2.877432 2 C py
103 2.782901 4 C py 104 -2.372949 4 C pz
Vector 121 Occ=0.000000D+00 E= 5.796329D-01
MO Center= -3.1D-01, 4.5D-01, 1.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.032704 8 N s 68 7.183738 3 C s
39 -6.205342 2 C s 246 -5.453937 9 O s
161 4.933694 6 C py 74 3.345713 3 C py
101 -2.892078 4 C s 160 -2.697586 6 C px
185 -2.277588 7 C px 332 -2.091617 13 H s
Vector 122 Occ=0.000000D+00 E= 5.908623D-01
MO Center= -1.6D-01, 1.5D+00, 9.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.748581 4 C s 74 -10.881936 3 C py
43 -9.364122 2 C s 68 -9.146202 3 C s
103 8.930405 4 C py 132 -7.974477 5 C py
97 7.480307 4 C s 126 -6.068420 5 C s
342 -5.763265 14 H s 39 5.197499 2 C s
Vector 123 Occ=0.000000D+00 E= 5.938390D-01
MO Center= -4.6D-01, 7.8D-01, -7.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -16.794206 4 C s 43 16.313720 2 C s
73 13.286153 3 C px 45 9.004843 2 C py
190 -7.150624 7 C py 184 6.565700 7 C s
102 5.748425 4 C px 68 -5.064246 3 C s
130 -4.699786 5 C s 352 -4.649991 15 H s
Vector 124 Occ=0.000000D+00 E= 6.066151D-01
MO Center= -6.0D-01, 8.8D-01, 2.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -22.128994 4 C s 43 21.573601 2 C s
73 13.095161 3 C px 45 12.347897 2 C py
97 11.024964 4 C s 102 8.682945 4 C px
184 8.567840 7 C s 189 -7.428082 7 C px
68 -6.565893 3 C s 190 -5.267959 7 C py
Vector 125 Occ=0.000000D+00 E= 6.173612D-01
MO Center= -5.5D-01, 1.3D+00, 4.1D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.382788 3 C s 102 15.802190 4 C px
43 14.754410 2 C s 130 -13.349765 5 C s
97 13.069693 4 C s 101 -11.594008 4 C s
74 9.686848 3 C py 132 -8.575461 5 C py
73 7.535308 3 C px 190 5.732884 7 C py
Vector 126 Occ=0.000000D+00 E= 6.244505D-01
MO Center= -4.6D-01, 8.8D-01, 8.2D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.990332 2 C s 126 9.900828 5 C s
217 7.814919 8 N s 155 -6.793362 6 C s
43 5.311467 2 C s 101 -5.213441 4 C s
246 -5.161976 9 O s 68 -4.175073 3 C s
304 -4.056898 11 O s 14 -3.098752 1 O s
Vector 127 Occ=0.000000D+00 E= 6.266403D-01
MO Center= -5.2D-01, 9.0D-01, -1.0D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.946003 5 C s 39 11.624657 2 C s
68 -8.187261 3 C s 72 8.088344 3 C s
155 -7.987766 6 C s 217 7.384187 8 N s
43 6.707826 2 C s 102 5.506856 4 C px
101 -5.433547 4 C s 130 -5.367055 5 C s
Vector 128 Occ=0.000000D+00 E= 6.440303D-01
MO Center= -2.6D-01, 6.5D-01, 7.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.220715 2 C s 101 -8.907345 4 C s
45 8.036067 2 C py 39 7.968755 2 C s
103 7.642818 4 C py 102 6.605368 4 C px
190 -6.487877 7 C py 161 6.217436 6 C py
68 5.781277 3 C s 131 -5.767857 5 C px
Vector 129 Occ=0.000000D+00 E= 6.458176D-01
MO Center= -8.1D-01, 2.6D-01, -7.5D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.991002 6 C s 184 5.122654 7 C s
217 -4.250151 8 N s 213 -3.566869 8 N s
97 -3.534271 4 C s 185 -3.406352 7 C px
68 -3.285207 3 C s 128 3.223791 5 C py
41 3.061457 2 C py 246 2.810108 9 O s
Vector 130 Occ=0.000000D+00 E= 6.690149D-01
MO Center= -5.4D-01, 1.3D-01, 1.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.376543 6 C s 217 -7.984285 8 N s
72 -7.505095 3 C s 39 -6.256619 2 C s
130 5.202224 5 C s 132 4.954346 5 C py
102 -4.723170 4 C px 161 -4.206883 6 C py
275 4.156204 10 O s 185 -3.554326 7 C px
Vector 131 Occ=0.000000D+00 E= 6.865410D-01
MO Center= 1.2D+00, 2.1D-01, -8.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.435883 8 N s 217 -5.025129 8 N s
101 4.247539 4 C s 126 4.181554 5 C s
97 -3.927203 4 C s 161 -3.578788 6 C py
184 -2.995954 7 C s 43 -2.695395 2 C s
45 -1.837700 2 C py 209 -1.772626 8 N s
Vector 132 Occ=0.000000D+00 E= 6.897636D-01
MO Center= 1.7D-01, 6.5D-01, 4.4D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.647321 5 C s 43 -12.241151 2 C s
97 -11.975000 4 C s 72 -11.844064 3 C s
68 11.572459 3 C s 101 10.408380 4 C s
102 -8.337244 4 C px 130 8.315218 5 C s
73 -7.889293 3 C px 39 -7.416074 2 C s
Vector 133 Occ=0.000000D+00 E= 7.073191D-01
MO Center= -3.1D-01, 5.1D-01, 2.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.385571 7 C s 155 -10.460116 6 C s
39 -10.168801 2 C s 72 8.520194 3 C s
130 -7.388375 5 C s 101 6.627976 4 C s
132 -4.998972 5 C py 43 -4.942941 2 C s
217 4.811494 8 N s 97 -4.598517 4 C s
Vector 134 Occ=0.000000D+00 E= 7.156171D-01
MO Center= -2.6D-01, -5.2D-01, -1.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.462808 6 C s 184 -9.027987 7 C s
213 8.014592 8 N s 39 7.538549 2 C s
101 6.910173 4 C s 217 -5.004564 8 N s
43 -4.616472 2 C s 73 -3.835339 3 C px
185 -3.459616 7 C px 68 -3.294746 3 C s
Vector 135 Occ=0.000000D+00 E= 7.329780D-01
MO Center= -5.7D-01, 5.8D-01, 1.1D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.183586 4 C s 43 -2.469558 2 C s
73 -1.607352 3 C px 45 -1.420851 2 C py
39 1.380551 2 C s 187 1.361880 7 C pz
275 -1.324734 10 O s 158 -1.246665 6 C pz
246 1.205207 9 O s 220 1.126850 8 N pz
Vector 136 Occ=0.000000D+00 E= 7.444117D-01
MO Center= -1.1D+00, 8.7D-01, 3.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.643769 4 C s 184 -7.038099 7 C s
43 -6.542597 2 C s 155 5.727923 6 C s
39 5.182839 2 C s 73 -3.457418 3 C px
45 -3.427992 2 C py 185 -2.869571 7 C px
74 -2.796479 3 C py 102 -2.619334 4 C px
Vector 137 Occ=0.000000D+00 E= 7.626606D-01
MO Center= -1.2D-01, 1.7D-01, 5.4D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.590528 7 C s 39 7.069651 2 C s
213 -5.393066 8 N s 155 5.013458 6 C s
101 4.493831 4 C s 43 -4.087075 2 C s
156 -3.761856 6 C px 128 -3.126489 5 C py
74 -3.073017 3 C py 14 -2.902364 1 O s
Vector 138 Occ=0.000000D+00 E= 7.769582D-01
MO Center= -6.5D-01, 1.3D+00, 1.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.201627 2 C py 128 -8.686841 5 C py
69 8.136690 3 C px 184 7.451631 7 C s
98 6.724661 4 C px 68 -6.356435 3 C s
185 -6.195919 7 C px 70 6.056953 3 C py
99 -5.868563 4 C py 101 5.513644 4 C s
Vector 139 Occ=0.000000D+00 E= 7.898208D-01
MO Center= 5.1D-02, 6.4D-01, -3.5D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.146369 7 C s 72 -7.672122 3 C s
41 7.191028 2 C py 132 5.394941 5 C py
155 -5.380186 6 C s 157 -5.123845 6 C py
102 -5.050445 4 C px 130 4.860305 5 C s
126 4.208543 5 C s 69 4.121839 3 C px
Vector 140 Occ=0.000000D+00 E= 8.028344D-01
MO Center= 2.9D-01, 3.7D-01, 2.4D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.092429 3 C s 130 -10.021816 5 C s
102 7.241942 4 C px 132 -7.047699 5 C py
68 -6.959861 3 C s 155 5.539265 6 C s
101 5.326932 4 C s 159 -5.169089 6 C s
103 -4.256428 4 C py 14 4.155459 1 O s
Vector 141 Occ=0.000000D+00 E= 8.122817D-01
MO Center= 6.9D-02, -6.8D-01, -1.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.881573 8 N s 72 6.394390 3 C s
126 5.470706 5 C s 155 5.074476 6 C s
41 4.585157 2 C py 102 4.383982 4 C px
130 -4.245336 5 C s 184 4.257848 7 C s
68 -4.185108 3 C s 132 -3.951092 5 C py
Vector 142 Occ=0.000000D+00 E= 8.264085D-01
MO Center= 1.7D-01, -2.0D-01, 4.8D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.067613 5 C s 157 -7.003048 6 C py
213 -6.450969 8 N s 217 5.828308 8 N s
102 -5.660266 4 C px 72 -5.583865 3 C s
41 5.202765 2 C py 132 5.215213 5 C py
39 -4.836152 2 C s 189 4.471633 7 C px
Vector 143 Occ=0.000000D+00 E= 8.546047D-01
MO Center= 1.8D-01, 1.6D-01, -1.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.670025 7 C s 156 11.336034 6 C px
128 9.009673 5 C py 97 -8.127601 4 C s
213 -7.100125 8 N s 185 5.826690 7 C px
72 -5.143657 3 C s 40 -4.963279 2 C px
98 -4.326907 4 C px 101 -4.308310 4 C s
Vector 144 Occ=0.000000D+00 E= 8.686154D-01
MO Center= 2.0D-01, 1.8D-01, -4.3D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.675887 3 C s 130 -11.271443 5 C s
132 -9.186532 5 C py 101 7.673038 4 C s
159 -6.606259 6 C s 102 6.012594 4 C px
156 -5.424641 6 C px 217 5.336144 8 N s
126 4.962358 5 C s 157 -4.837379 6 C py
Vector 145 Occ=0.000000D+00 E= 8.764892D-01
MO Center= -3.8D-01, -2.7D-01, 7.0D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 6.509112 7 C px 73 6.353257 3 C px
217 -6.200441 8 N s 72 6.154454 3 C s
275 5.909712 10 O s 130 -5.771499 5 C s
43 5.276662 2 C s 44 -5.148626 2 C px
184 5.000896 7 C s 160 -4.919056 6 C px
Vector 146 Occ=0.000000D+00 E= 9.037954D-01
MO Center= -1.0D-01, 3.0D-01, 1.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -8.194292 7 C s 97 7.730686 4 C s
156 -7.659852 6 C px 304 -7.317819 11 O s
72 -6.989379 3 C s 130 6.924852 5 C s
127 6.237261 5 C px 102 -6.106669 4 C px
128 -5.882909 5 C py 43 -5.740579 2 C s
Vector 147 Occ=0.000000D+00 E= 9.129233D-01
MO Center= -2.1D-01, 5.7D-01, 3.5D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.068478 4 C s 72 14.059809 3 C s
43 -11.886785 2 C s 130 -9.674717 5 C s
40 8.086733 2 C px 14 7.530635 1 O s
159 -7.193103 6 C s 45 -7.082841 2 C py
132 -6.835384 5 C py 188 -5.804275 7 C s
Vector 148 Occ=0.000000D+00 E= 9.328797D-01
MO Center= 1.2D-01, 1.2D-01, 1.5D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.622513 3 C s 155 -8.065907 6 C s
130 -7.164755 5 C s 132 -6.272808 5 C py
102 5.673402 4 C px 128 -5.075374 5 C py
304 4.379254 11 O s 68 -3.986057 3 C s
184 3.960996 7 C s 97 3.682573 4 C s
Vector 149 Occ=0.000000D+00 E= 9.408478D-01
MO Center= -7.9D-01, 7.8D-01, 9.7D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.867015 2 C s 101 -9.709074 4 C s
45 5.723154 2 C py 73 5.612576 3 C px
213 4.973346 8 N s 184 4.469131 7 C s
14 -4.356833 1 O s 40 -3.735365 2 C px
102 3.396388 4 C px 157 2.957610 6 C py
Vector 150 Occ=0.000000D+00 E= 9.691983D-01
MO Center= -1.4D-01, 6.1D-01, 1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 6.149158 6 C py 213 5.970966 8 N s
101 -5.599804 4 C s 43 5.193015 2 C s
68 4.793871 3 C s 304 -3.559891 11 O s
72 -3.273564 3 C s 70 -3.148189 3 C py
97 -3.151838 4 C s 45 3.097088 2 C py
Vector 151 Occ=0.000000D+00 E= 9.960780D-01
MO Center= -1.5D-01, 2.3D-02, -2.9D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.770344 3 C s 130 -6.952718 5 C s
101 6.108457 4 C s 97 -5.364675 4 C s
126 5.202921 5 C s 132 -4.902234 5 C py
157 -4.843713 6 C py 68 4.443605 3 C s
43 -3.908128 2 C s 159 -3.534937 6 C s
Vector 152 Occ=0.000000D+00 E= 1.018470D+00
MO Center= 7.8D-01, 3.6D-01, -2.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.979061 6 C s 101 6.176226 4 C s
304 -6.009105 11 O s 157 5.770364 6 C py
128 5.358321 5 C py 131 5.385007 5 C px
43 -4.719404 2 C s 126 -4.414575 5 C s
39 3.847199 2 C s 127 3.263454 5 C px
Vector 153 Occ=0.000000D+00 E= 1.022255D+00
MO Center= -2.9D-01, -6.3D-02, 6.4D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.986200 2 C s 72 -8.829567 3 C s
97 8.719401 4 C s 68 -8.605480 3 C s
155 6.821162 6 C s 130 6.316755 5 C s
132 5.673754 5 C py 101 -5.502073 4 C s
70 4.972537 3 C py 99 -3.906372 4 C py
Vector 154 Occ=0.000000D+00 E= 1.023804D+00
MO Center= -8.7D-01, -3.7D-02, 1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.084089 3 C s 130 -9.550014 5 C s
155 -8.914915 6 C s 97 -8.397591 4 C s
68 7.998463 3 C s 126 7.378571 5 C s
102 6.334314 4 C px 132 -6.043595 5 C py
304 5.742158 11 O s 14 -5.555822 1 O s
Vector 155 Occ=0.000000D+00 E= 1.026103D+00
MO Center= -2.7D-01, -4.4D-01, -7.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.367386 3 C s 97 -10.071109 4 C s
68 8.137311 3 C s 130 -7.910139 5 C s
132 -6.035219 5 C py 128 5.069734 5 C py
101 5.021262 4 C s 102 4.525080 4 C px
213 4.542314 8 N s 275 -4.515333 10 O s
Vector 156 Occ=0.000000D+00 E= 1.041723D+00
MO Center= 1.9D-01, -3.8D-02, -1.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.162740 3 C s 101 14.858025 4 C s
130 -12.333220 5 C s 126 12.145489 5 C s
184 -10.518382 7 C s 132 -9.552348 5 C py
43 -9.226753 2 C s 159 -8.513416 6 C s
45 -7.375279 2 C py 39 7.086185 2 C s
Vector 157 Occ=0.000000D+00 E= 1.048235D+00
MO Center= 2.4D-01, -1.1D-01, -1.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 23.063426 5 C s 97 -21.724864 4 C s
68 21.256668 3 C s 39 -16.358141 2 C s
155 -14.793588 6 C s 184 11.459775 7 C s
99 8.549828 4 C py 127 -8.534144 5 C px
72 -7.953718 3 C s 70 -7.732231 3 C py
Vector 158 Occ=0.000000D+00 E= 1.051285D+00
MO Center= 1.3D-01, 7.2D-02, 2.4D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -9.616171 3 C s 39 9.305888 2 C s
130 6.853859 5 C s 184 -6.670692 7 C s
97 6.397372 4 C s 132 5.881554 5 C py
155 5.399605 6 C s 102 -5.077514 4 C px
213 -4.669349 8 N s 68 -4.269378 3 C s
Vector 159 Occ=0.000000D+00 E= 1.055951D+00
MO Center= 9.9D-01, -6.7D-01, -3.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.629830 3 C s 155 13.268894 6 C s
39 12.490585 2 C s 68 -11.388478 3 C s
184 -9.659477 7 C s 130 -9.449430 5 C s
126 -8.667404 5 C s 97 7.562043 4 C s
132 -7.263186 5 C py 159 -7.239268 6 C s
Vector 160 Occ=0.000000D+00 E= 1.068222D+00
MO Center= -1.3D+00, 7.2D-02, 3.5D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.515052 6 C s 72 5.999745 3 C s
126 -5.368975 5 C s 130 -3.747274 5 C s
132 -3.647929 5 C py 156 2.971576 6 C px
128 2.787964 5 C py 157 2.730552 6 C py
101 2.472824 4 C s 159 -2.353943 6 C s
Vector 161 Occ=0.000000D+00 E= 1.072269D+00
MO Center= -2.5D-01, 1.3D-01, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.118283 2 C s 126 -15.049682 5 C s
97 14.296382 4 C s 184 -12.728430 7 C s
68 -12.291743 3 C s 155 7.483855 6 C s
186 -6.266484 7 C py 99 -5.997559 4 C py
101 5.264094 4 C s 157 4.791178 6 C py
Vector 162 Occ=0.000000D+00 E= 1.081021D+00
MO Center= 8.0D-02, -3.6D-01, 4.8D-04, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -17.892487 6 C s 126 17.303095 5 C s
184 13.403092 7 C s 39 -9.208977 2 C s
157 -9.014148 6 C py 68 7.827040 3 C s
186 5.821715 7 C py 72 5.148704 3 C s
128 -4.621886 5 C py 127 -4.281523 5 C px
Vector 163 Occ=0.000000D+00 E= 1.092439D+00
MO Center= -4.9D-01, 5.0D-02, -6.0D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.837244 2 C s 97 8.383076 4 C s
126 -8.382453 5 C s 72 -8.307739 3 C s
101 -6.244044 4 C s 275 -5.902242 10 O s
130 5.827319 5 C s 157 5.196702 6 C py
214 -4.622374 8 N px 186 -4.386327 7 C py
Vector 164 Occ=0.000000D+00 E= 1.095947D+00
MO Center= 6.7D-01, -4.7D-01, 3.3D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.249903 3 C s 275 -8.643243 10 O s
132 -5.766052 5 C py 130 -5.722338 5 C s
217 5.525072 8 N s 39 -5.137500 2 C s
159 -3.926271 6 C s 101 3.880099 4 C s
219 -3.622184 8 N py 246 3.447539 9 O s
Vector 165 Occ=0.000000D+00 E= 1.108845D+00
MO Center= -3.9D-01, 2.9D-01, 2.5D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 18.548401 7 C s 72 10.948958 3 C s
126 10.645378 5 C s 217 -9.586485 8 N s
155 -9.355964 6 C s 39 -9.011259 2 C s
186 8.820865 7 C py 157 -8.645466 6 C py
97 -8.318031 4 C s 101 8.141411 4 C s
Vector 166 Occ=0.000000D+00 E= 1.116332D+00
MO Center= -5.3D-02, 4.6D-01, 4.8D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.244094 5 C s 101 -9.114479 4 C s
43 8.727208 2 C s 73 5.151139 3 C px
39 -4.659153 2 C s 45 4.449867 2 C py
68 3.779723 3 C s 156 -3.687760 6 C px
157 -3.679658 6 C py 128 -3.653283 5 C py
Vector 167 Occ=0.000000D+00 E= 1.127540D+00
MO Center= -7.8D-02, -6.5D-02, -7.0D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 21.729131 7 C s 68 13.117795 3 C s
155 -12.993657 6 C s 39 -11.505509 2 C s
97 -7.943240 4 C s 156 7.914061 6 C px
126 6.623974 5 C s 127 -6.595080 5 C px
186 6.546445 7 C py 157 -6.060663 6 C py
Vector 168 Occ=0.000000D+00 E= 1.132949D+00
MO Center= 2.8D-01, 5.1D-01, -1.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -13.304319 4 C s 97 -12.510554 4 C s
43 12.352584 2 C s 68 11.309826 3 C s
217 -8.328764 8 N s 73 7.136784 3 C px
45 6.091531 2 C py 99 6.022912 4 C py
128 5.389442 5 C py 184 5.379704 7 C s
Vector 169 Occ=0.000000D+00 E= 1.150493D+00
MO Center= -2.4D-01, -4.2D-02, -1.4D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.044872 4 C s 184 -11.595579 7 C s
155 7.998528 6 C s 101 -6.457812 4 C s
43 6.063083 2 C s 185 -5.810748 7 C px
39 -5.492291 2 C s 69 -4.662693 3 C px
68 -4.527509 3 C s 127 4.302209 5 C px
Vector 170 Occ=0.000000D+00 E= 1.155739D+00
MO Center= 2.1D-01, -2.3D-01, 2.9D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -12.151528 5 C s 217 -11.576544 8 N s
39 11.382477 2 C s 184 -11.363020 7 C s
72 -9.982235 3 C s 246 9.530814 9 O s
97 9.329134 4 C s 155 9.357691 6 C s
130 7.942066 5 C s 40 6.901031 2 C px
Vector 171 Occ=0.000000D+00 E= 1.164044D+00
MO Center= -5.4D-01, 2.2D-01, 2.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.987065 3 C s 184 13.007259 7 C s
97 -11.130267 4 C s 155 -8.213839 6 C s
40 -7.166666 2 C px 101 7.089021 4 C s
43 -5.570374 2 C s 70 -5.559534 3 C py
156 4.724851 6 C px 186 4.582665 7 C py
Vector 172 Occ=0.000000D+00 E= 1.181616D+00
MO Center= -6.7D-01, 5.5D-01, 4.6D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 11.259156 2 C px 68 -9.865809 3 C s
10 9.033293 1 O s 126 -8.234967 5 C s
72 -8.014203 3 C s 97 7.741529 4 C s
101 -7.467194 4 C s 70 6.593898 3 C py
184 -5.366369 7 C s 39 5.292550 2 C s
Vector 173 Occ=0.000000D+00 E= 1.190171D+00
MO Center= -1.8D-01, 1.3D+00, -1.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 19.851958 3 C s 155 -12.738615 6 C s
97 -10.175653 4 C s 184 8.730045 7 C s
39 -7.000819 2 C s 98 6.855321 4 C px
157 -5.974945 6 C py 127 -5.141849 5 C px
69 5.025218 3 C px 70 -4.928431 3 C py
Vector 174 Occ=0.000000D+00 E= 1.208350D+00
MO Center= 3.6D-01, -3.8D-01, -1.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.627566 10 O s 217 -8.592108 8 N s
126 -7.793116 5 C s 97 7.452822 4 C s
39 7.326847 2 C s 68 -6.734841 3 C s
155 5.512399 6 C s 127 4.934767 5 C px
219 4.822892 8 N py 99 -4.546592 4 C py
Vector 175 Occ=0.000000D+00 E= 1.210525D+00
MO Center= -3.1D-01, -2.3D-01, 6.0D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.931147 5 C s 275 11.106073 10 O s
72 -10.494142 3 C s 68 7.369586 3 C s
130 6.776813 5 C s 246 -6.676377 9 O s
132 6.269109 5 C py 156 -6.036173 6 C px
217 -6.009044 8 N s 127 -5.668335 5 C px
Vector 176 Occ=0.000000D+00 E= 1.223225D+00
MO Center= 6.0D-01, 9.9D-02, -9.1D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.744080 2 C s 217 -9.831075 8 N s
101 7.871943 4 C s 43 -6.215205 2 C s
184 -5.764927 7 C s 213 5.484720 8 N s
271 -4.613950 10 O s 242 -4.500280 9 O s
275 4.446782 10 O s 73 -4.291027 3 C px
Vector 177 Occ=0.000000D+00 E= 1.235455D+00
MO Center= 3.2D-01, -3.3D-01, -1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -16.165174 8 N s 246 15.844713 9 O s
126 15.195961 5 C s 39 -13.563372 2 C s
184 11.851212 7 C s 155 -8.266375 6 C s
218 -8.225385 8 N px 161 -7.232347 6 C py
40 -7.079015 2 C px 160 6.973225 6 C px
Vector 178 Occ=0.000000D+00 E= 1.237683D+00
MO Center= 2.2D-01, -5.1D-01, -4.9D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.798193 7 C s 39 -8.586478 2 C s
155 -7.198357 6 C s 40 -7.009013 2 C px
68 6.442938 3 C s 43 -5.920082 2 C s
10 -5.605237 1 O s 102 -5.018636 4 C px
246 -5.006032 9 O s 218 4.611083 8 N px
Vector 179 Occ=0.000000D+00 E= 1.264269D+00
MO Center= 4.3D-01, -6.0D-01, -1.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -11.655445 10 O s 72 11.067793 3 C s
126 8.652936 5 C s 246 8.412348 9 O s
39 -8.195916 2 C s 271 7.973461 10 O s
132 -7.905519 5 C py 242 -7.796489 9 O s
184 -7.043155 7 C s 130 -6.510786 5 C s
Vector 180 Occ=0.000000D+00 E= 1.271037D+00
MO Center= -1.6D-01, 6.9D-01, 5.9D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.553349 3 C s 155 -15.317646 6 C s
43 -13.700014 2 C s 101 12.985211 4 C s
98 12.624134 4 C px 69 10.799167 3 C px
97 -9.735730 4 C s 128 -9.284543 5 C py
73 -8.825680 3 C px 72 -7.568351 3 C s
Vector 181 Occ=0.000000D+00 E= 1.276511D+00
MO Center= 4.2D-01, -2.4D-01, 3.7D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 23.772025 2 C s 68 -19.702001 3 C s
97 18.840859 4 C s 184 -16.371728 7 C s
127 13.747269 5 C px 155 13.518532 6 C s
126 -11.505970 5 C s 157 9.424985 6 C py
186 -9.410511 7 C py 40 9.058854 2 C px
Vector 182 Occ=0.000000D+00 E= 1.288888D+00
MO Center= -2.2D-01, 1.7D-02, 2.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.453994 4 C s 69 -7.507208 3 C px
155 -6.681512 6 C s 217 6.696836 8 N s
41 -5.681758 2 C py 43 5.084974 2 C s
101 -5.008292 4 C s 72 4.881561 3 C s
102 4.896537 4 C px 213 -4.786997 8 N s
Vector 183 Occ=0.000000D+00 E= 1.299843D+00
MO Center= -7.3D-01, 2.9D-01, 7.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 13.735700 6 C s 184 10.256990 7 C s
72 -9.665913 3 C s 217 -9.211502 8 N s
68 -8.377030 3 C s 41 8.129209 2 C py
39 -6.465219 2 C s 130 6.357467 5 C s
126 -6.239039 5 C s 97 5.604027 4 C s
Vector 184 Occ=0.000000D+00 E= 1.318910D+00
MO Center= -5.1D-01, 3.1D-01, 8.3D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.193624 3 C s 39 -12.574789 2 C s
97 -12.353082 4 C s 126 9.699559 5 C s
70 -5.121118 3 C py 99 5.143008 4 C py
40 -4.983666 2 C px 127 -4.885131 5 C px
10 -4.401106 1 O s 155 4.351459 6 C s
Vector 185 Occ=0.000000D+00 E= 1.330364D+00
MO Center= -5.9D-02, 4.0D-01, 6.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.831777 6 C s 184 -12.542594 7 C s
97 -11.676990 4 C s 68 10.895573 3 C s
156 -6.216952 6 C px 126 4.915339 5 C s
217 -4.880430 8 N s 185 -4.773474 7 C px
98 4.204290 4 C px 151 -3.801893 6 C s
Vector 186 Occ=0.000000D+00 E= 1.347377D+00
MO Center= -5.3D-01, 8.4D-01, 7.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.837650 6 C s 184 -8.277146 7 C s
39 6.220994 2 C s 126 -6.244910 5 C s
186 -4.922906 7 C py 40 4.373774 2 C px
10 3.933464 1 O s 157 3.713366 6 C py
68 -3.446923 3 C s 72 -3.286821 3 C s
Vector 187 Occ=0.000000D+00 E= 1.354237D+00
MO Center= 1.7D-01, 1.2D+00, 5.9D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 21.563667 7 C s 155 -14.289646 6 C s
97 -9.660633 4 C s 127 -9.558666 5 C px
156 8.512033 6 C px 39 -8.048550 2 C s
157 -7.437408 6 C py 300 6.390374 11 O s
40 -6.215385 2 C px 213 -6.236478 8 N s
Vector 188 Occ=0.000000D+00 E= 1.368931D+00
MO Center= -4.1D-01, 1.4D+00, 7.0D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.203447 5 C s 68 -9.911685 3 C s
155 -8.293318 6 C s 98 -6.730634 4 C px
69 -6.409991 3 C px 41 -5.657156 2 C py
99 5.029714 4 C py 74 -4.661324 3 C py
128 4.181574 5 C py 304 -3.533463 11 O s
Vector 189 Occ=0.000000D+00 E= 1.380235D+00
MO Center= -1.0D+00, 9.2D-01, 1.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 13.979768 6 C px 128 12.446877 5 C py
185 9.487211 7 C px 39 -9.112879 2 C s
184 8.349761 7 C s 126 -6.838616 5 C s
98 -6.476692 4 C px 41 -6.376326 2 C py
70 -6.057864 3 C py 157 5.789005 6 C py
Vector 190 Occ=0.000000D+00 E= 1.400116D+00
MO Center= -1.3D-01, 4.1D-01, 3.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 23.535774 5 C s 39 14.059647 2 C s
97 -12.298272 4 C s 155 -10.991918 6 C s
127 -9.138432 5 C px 101 7.628322 4 C s
184 -6.716691 7 C s 300 6.633680 11 O s
72 5.871608 3 C s 99 5.653685 4 C py
Vector 191 Occ=0.000000D+00 E= 1.403860D+00
MO Center= 3.7D-01, 6.6D-01, -1.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.620085 4 C s 126 -10.229958 5 C s
127 9.898891 5 C px 155 9.152945 6 C s
72 -8.046746 3 C s 300 -7.672425 11 O s
157 6.049018 6 C py 130 5.995530 5 C s
69 -4.348315 3 C px 102 -4.351304 4 C px
Vector 192 Occ=0.000000D+00 E= 1.410751D+00
MO Center= -9.6D-02, 6.2D-01, 5.5D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.679000 2 C s 72 -10.697990 3 C s
130 9.752859 5 C s 43 -9.289879 2 C s
102 -9.281770 4 C px 73 -7.818878 3 C px
155 7.821130 6 C s 184 -7.720597 7 C s
101 7.114900 4 C s 132 6.306902 5 C py
Vector 193 Occ=0.000000D+00 E= 1.422261D+00
MO Center= -1.2D+00, 4.5D-01, 1.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.623200 3 C s 41 -12.402150 2 C py
185 10.669207 7 C px 157 8.595934 6 C py
128 8.352003 5 C py 156 7.606250 6 C px
70 -7.129688 3 C py 97 -7.106501 4 C s
10 -6.391918 1 O s 72 6.094055 3 C s
Vector 194 Occ=0.000000D+00 E= 1.447100D+00
MO Center= -2.3D-01, 6.5D-01, 6.8D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 24.756802 2 C s 155 22.416004 6 C s
184 -22.130350 7 C s 97 21.007995 4 C s
68 -20.783273 3 C s 126 -20.164589 5 C s
72 10.903664 3 C s 43 10.114123 2 C s
102 8.545218 4 C px 186 -8.393538 7 C py
Vector 195 Occ=0.000000D+00 E= 1.460787D+00
MO Center= 1.6D-01, -3.2D-01, 2.7D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 20.973366 6 C s 39 16.251391 2 C s
184 -14.972376 7 C s 126 -12.348147 5 C s
68 -12.112743 3 C s 97 11.535664 4 C s
186 -5.847569 7 C py 40 5.702566 2 C px
127 5.440913 5 C px 98 -4.497212 4 C px
Vector 196 Occ=0.000000D+00 E= 1.467475D+00
MO Center= -2.9D-01, 4.6D-01, 6.1D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 29.013879 7 C s 155 -22.197973 6 C s
126 20.029466 5 C s 68 17.440977 3 C s
97 -17.223970 4 C s 43 15.579038 2 C s
101 -15.039485 4 C s 39 -14.765391 2 C s
156 11.768872 6 C px 102 11.652996 4 C px
Vector 197 Occ=0.000000D+00 E= 1.485009D+00
MO Center= 4.4D-01, 1.3D+00, -9.3D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 25.051335 4 C s 68 -19.093269 3 C s
39 16.670590 2 C s 126 -16.139088 5 C s
155 15.087254 6 C s 184 -14.137039 7 C s
156 -6.754954 6 C px 127 6.518926 5 C px
132 -5.200674 5 C py 185 -5.191696 7 C px
Vector 198 Occ=0.000000D+00 E= 1.515219D+00
MO Center= -1.0D-01, 4.2D-01, 4.2D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.115258 5 C s 157 -7.295325 6 C py
213 -5.312196 8 N s 73 -5.095510 3 C px
130 4.593869 5 C s 72 -4.192860 3 C s
127 -3.940079 5 C px 41 3.791356 2 C py
70 3.665286 3 C py 185 -3.283363 7 C px
Vector 199 Occ=0.000000D+00 E= 1.539623D+00
MO Center= 2.4D-01, -6.2D-01, -4.4D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.348176 3 C s 97 -6.267958 4 C s
43 -6.216735 2 C s 102 -5.078067 4 C px
73 -4.671868 3 C px 185 4.486128 7 C px
41 -4.453827 2 C py 132 3.984627 5 C py
190 3.858677 7 C py 101 3.838809 4 C s
Vector 200 Occ=0.000000D+00 E= 1.562834D+00
MO Center= 1.6D-02, -7.7D-01, 8.2D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -12.658969 8 N s 126 12.360532 5 C s
155 -11.508492 6 C s 157 -10.119518 6 C py
97 -9.924562 4 C s 127 -8.798915 5 C px
184 7.489626 7 C s 156 6.913042 6 C px
68 6.204469 3 C s 101 5.377270 4 C s
Vector 201 Occ=0.000000D+00 E= 1.611929D+00
MO Center= -4.1D-01, -1.1D-01, 8.8D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.433879 7 C s 101 -5.368598 4 C s
43 5.182744 2 C s 73 4.045746 3 C px
97 -3.991219 4 C s 156 2.948822 6 C px
213 -2.942213 8 N s 45 2.743278 2 C py
351 -2.611011 15 H s 190 -2.512543 7 C py
Vector 202 Occ=0.000000D+00 E= 1.639043D+00
MO Center= 3.2D-01, -3.8D-01, 5.9D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.351965 3 C s 102 3.518124 4 C px
132 -3.366782 5 C py 130 -3.088506 5 C s
184 3.003062 7 C s 43 2.984098 2 C s
39 -2.955071 2 C s 73 2.765332 3 C px
97 2.395788 4 C s 215 2.404001 8 N py
Vector 203 Occ=0.000000D+00 E= 1.654956D+00
MO Center= -3.4D-02, -3.6D-01, -2.4D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.128076 4 C s 126 -5.745302 5 C s
68 -5.571253 3 C s 157 5.502547 6 C py
184 -5.427949 7 C s 69 -4.080570 3 C px
127 3.864425 5 C px 98 -3.838674 4 C px
39 3.630636 2 C s 213 3.545642 8 N s
Vector 204 Occ=0.000000D+00 E= 1.706438D+00
MO Center= 1.0D+00, -3.3D-01, -1.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.707798 8 N s 157 5.573511 6 C py
215 5.405536 8 N py 68 4.514096 3 C s
155 -4.431547 6 C s 214 -3.370289 8 N px
97 -3.333211 4 C s 39 -3.033944 2 C s
40 -2.498413 2 C px 72 2.153183 3 C s
Vector 205 Occ=0.000000D+00 E= 1.741501D+00
MO Center= 3.9D-01, -8.1D-01, -8.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.223762 7 C s 156 6.166653 6 C px
155 -4.501960 6 C s 214 -4.216521 8 N px
39 -3.782781 2 C s 242 3.266490 9 O s
271 -3.204023 10 O s 185 2.971221 7 C px
216 2.442740 8 N pz 40 -2.259737 2 C px
Vector 206 Occ=0.000000D+00 E= 1.751789D+00
MO Center= -6.6D-01, 2.0D-01, 4.2D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 6.806836 6 C py 213 5.259823 8 N s
215 4.731357 8 N py 184 -4.671054 7 C s
126 -4.363570 5 C s 72 3.967338 3 C s
156 -3.847157 6 C px 127 3.432140 5 C px
132 -2.641221 5 C py 101 2.570331 4 C s
Vector 207 Occ=0.000000D+00 E= 1.758081D+00
MO Center= -4.6D-02, -4.1D-01, 8.7D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.780491 5 C s 97 -3.329410 4 C s
214 3.143041 8 N px 157 -2.701115 6 C py
242 -2.699342 9 O s 127 -2.431287 5 C px
271 2.362628 10 O s 184 -2.204290 7 C s
216 -2.048368 8 N pz 155 -1.889627 6 C s
Vector 208 Occ=0.000000D+00 E= 1.801992D+00
MO Center= 7.3D-01, -9.4D-01, -1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 16.136789 8 N s 217 -8.768119 8 N s
157 4.906663 6 C py 209 -3.490496 8 N s
126 -3.414395 5 C s 215 2.983057 8 N py
232 -2.826410 8 N dzz 102 2.805562 4 C px
72 2.663453 3 C s 43 2.618202 2 C s
Vector 209 Occ=0.000000D+00 E= 1.863283D+00
MO Center= -1.7D-01, 1.4D+00, 1.0D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.609633 3 C s 98 5.211097 4 C px
97 -4.894899 4 C s 112 4.750210 4 C dxy
69 4.605980 3 C px 83 4.594978 3 C dxy
156 -3.176027 6 C px 43 -3.001651 2 C s
101 2.857473 4 C s 128 -2.697269 5 C py
Vector 210 Occ=0.000000D+00 E= 1.873048D+00
MO Center= 2.3D-02, 4.3D-01, 5.8D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.718761 8 N s 43 1.859214 2 C s
144 1.729916 5 C dyz 156 1.692727 6 C px
185 1.657458 7 C px 217 -1.659683 8 N s
97 1.583881 4 C s 209 -1.580233 8 N s
171 1.557608 6 C dxz 57 -1.533540 2 C dyz
Vector 211 Occ=0.000000D+00 E= 1.883096D+00
MO Center= 1.1D-01, 1.7D-01, 4.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.938371 3 C s 184 4.547793 7 C s
155 -3.557708 6 C s 101 3.093604 4 C s
56 -2.832972 2 C dyy 130 -2.806361 5 C s
132 -2.805925 5 C py 68 2.702611 3 C s
40 -2.373909 2 C px 156 2.377881 6 C px
Vector 212 Occ=0.000000D+00 E= 1.907036D+00
MO Center= -3.3D-01, 3.1D-01, -6.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.105894 4 C s 68 -4.122737 3 C s
126 -4.070320 5 C s 127 4.089794 5 C px
157 3.743244 6 C py 155 3.559857 6 C s
213 -3.328991 8 N s 39 3.037871 2 C s
143 -2.787264 5 C dyy 184 -2.619133 7 C s
Vector 213 Occ=0.000000D+00 E= 1.917570D+00
MO Center= -1.0D+00, 4.0D-01, 1.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.903032 4 C s 68 -7.989925 3 C s
184 -7.258931 7 C s 155 6.634597 6 C s
127 6.527451 5 C px 126 -5.945824 5 C s
39 5.888866 2 C s 40 5.020099 2 C px
56 4.737242 2 C dyy 157 4.649579 6 C py
Vector 214 Occ=0.000000D+00 E= 1.941643D+00
MO Center= -3.6D-01, -7.7D-03, 1.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.109783 6 C s 128 2.066699 5 C py
69 -1.912661 3 C px 198 1.910517 7 C dxx
68 -1.858832 3 C s 98 -1.840796 4 C px
56 -1.748762 2 C dyy 199 1.748359 7 C dxy
156 1.629157 6 C px 97 1.539608 4 C s
Vector 215 Occ=0.000000D+00 E= 1.968278D+00
MO Center= -5.4D-02, -4.7D-01, -6.4D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.023816 7 C s 97 -7.408199 4 C s
68 7.008092 3 C s 155 -7.023404 6 C s
156 6.051795 6 C px 40 -5.791859 2 C px
39 -4.873382 2 C s 185 4.523625 7 C px
127 -3.889088 5 C px 201 3.129120 7 C dyy
Vector 216 Occ=0.000000D+00 E= 2.031347D+00
MO Center= -7.5D-01, 4.9D-01, 1.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -6.846968 7 C s 39 6.422042 2 C s
213 6.144965 8 N s 101 -5.449944 4 C s
43 5.244257 2 C s 156 -5.069460 6 C px
127 4.695931 5 C px 155 4.660916 6 C s
53 -4.531476 2 C dxx 97 3.876701 4 C s
Vector 217 Occ=0.000000D+00 E= 2.066335D+00
MO Center= 8.7D-01, -1.2D+00, -1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.842575 4 C s 157 -2.672953 6 C py
156 -2.484834 6 C px 72 2.444491 3 C s
213 -2.356163 8 N s 128 -2.340317 5 C py
126 2.292079 5 C s 43 -2.222884 2 C s
184 -2.169718 7 C s 142 -1.680801 5 C dxz
Vector 218 Occ=0.000000D+00 E= 2.120201D+00
MO Center= -1.3D-01, 4.2D-01, 1.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.720828 3 C s 213 6.076049 8 N s
102 5.617446 4 C px 199 5.227095 7 C dxy
170 4.920172 6 C dxy 130 -4.802058 5 C s
331 4.819404 13 H s 85 -4.735284 3 C dyy
351 -4.629623 15 H s 64 -4.569874 3 C s
Vector 219 Occ=0.000000D+00 E= 2.167092D+00
MO Center= 2.6D-01, -4.3D-01, -3.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 6.622587 4 C dxy 341 -6.567736 14 H s
83 6.184047 3 C dxy 331 6.209312 13 H s
10 -5.348022 1 O s 140 -5.110884 5 C dxx
114 5.044534 4 C dyy 85 -4.726768 3 C dyy
351 4.668854 15 H s 199 -4.529216 7 C dxy
Vector 220 Occ=0.000000D+00 E= 2.193131D+00
MO Center= 8.7D-01, -1.4D+00, -1.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.570879 8 N s 72 -3.133434 3 C s
232 -3.046085 8 N dzz 130 2.983367 5 C s
43 -2.911879 2 C s 73 -2.725352 3 C px
230 -2.581586 8 N dyy 101 2.544267 4 C s
102 -2.494644 4 C px 209 -2.485142 8 N s
Vector 221 Occ=0.000000D+00 E= 2.252391D+00
MO Center= -1.5D+00, 2.8D-01, 2.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.118125 3 C s 321 -5.919527 12 H s
10 5.437796 1 O s 43 5.422191 2 C s
130 -5.352053 5 C s 73 5.261348 3 C px
39 -4.606920 2 C s 102 4.543717 4 C px
101 -4.339705 4 C s 12 4.159911 1 O py
Vector 222 Occ=0.000000D+00 E= 2.272332D+00
MO Center= 1.2D+00, 4.4D-01, -1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 11.145688 11 O s 72 -7.713710 3 C s
361 -7.142792 16 H s 68 5.914629 3 C s
302 5.269563 11 O py 213 -5.082923 8 N s
130 5.055177 5 C s 39 -4.888748 2 C s
132 4.892564 5 C py 184 4.434521 7 C s
Vector 223 Occ=0.000000D+00 E= 2.304812D+00
MO Center= 4.5D-01, -4.5D-02, -8.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 -4.787350 11 O s 127 4.468201 5 C px
170 3.946231 6 C dxy 155 3.884201 6 C s
72 3.216649 3 C s 101 3.194773 4 C s
199 2.835765 7 C dxy 301 2.739397 11 O px
97 2.584584 4 C s 43 -2.325258 2 C s
Vector 224 Occ=0.000000D+00 E= 2.349766D+00
MO Center= -6.4D-01, 6.0D-01, 9.6D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.617990 1 O s 300 -8.329551 11 O s
97 5.198647 4 C s 53 -5.085174 2 C dxx
184 -4.955478 7 C s 140 4.824951 5 C dxx
127 4.775496 5 C px 40 4.716808 2 C px
155 4.737778 6 C s 68 -4.485362 3 C s
Vector 225 Occ=0.000000D+00 E= 2.397486D+00
MO Center= -6.7D-01, 6.2D-01, 1.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.950437 1 O s 101 -7.629789 4 C s
126 7.220996 5 C s 43 6.366655 2 C s
157 -5.224646 6 C py 213 -5.088957 8 N s
53 -4.777199 2 C dxx 127 -4.558972 5 C px
140 -3.998303 5 C dxx 300 3.956706 11 O s
Vector 226 Occ=0.000000D+00 E= 2.430686D+00
MO Center= 1.4D+00, -1.8D+00, -3.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.389105 9 O s 217 6.120945 8 N s
213 -5.489381 8 N s 271 4.705887 10 O s
243 -3.355730 9 O px 155 -3.337103 6 C s
72 -2.743938 3 C s 215 2.706178 8 N py
214 -2.563125 8 N px 245 2.189439 9 O pz
Vector 227 Occ=0.000000D+00 E= 2.438201D+00
MO Center= -2.5D-01, -4.0D-01, 1.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.879176 3 C s 83 5.828725 3 C dxy
112 5.842076 4 C dxy 331 5.396247 13 H s
271 4.886810 10 O s 341 -4.814033 14 H s
97 -4.789618 4 C s 126 4.483573 5 C s
242 -4.293098 9 O s 72 4.196577 3 C s
Vector 228 Occ=0.000000D+00 E= 2.460063D+00
MO Center= 9.8D-02, -8.7D-02, 2.2D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -8.523023 3 C s 39 7.979673 2 C s
130 6.338403 5 C s 83 -6.123078 3 C dxy
112 -5.855746 4 C dxy 199 5.670999 7 C dxy
68 -5.574240 3 C s 126 -5.239079 5 C s
97 5.137782 4 C s 170 4.916899 6 C dxy
Vector 229 Occ=0.000000D+00 E= 2.468289D+00
MO Center= 6.0D-01, 6.5D-01, -2.5D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 -6.834666 11 O s 97 6.717855 4 C s
68 -5.547295 3 C s 341 4.573364 14 H s
127 4.405010 5 C px 112 -4.331309 4 C dxy
331 -4.308604 13 H s 83 -4.062647 3 C dxy
141 -4.053652 5 C dxy 114 -3.987001 4 C dyy
Vector 230 Occ=0.000000D+00 E= 2.509627D+00
MO Center= 3.3D-01, -4.2D-01, -2.4D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.863366 4 C s 72 6.349204 3 C s
43 -6.085968 2 C s 130 -4.167640 5 C s
45 -3.771810 2 C py 271 3.504798 10 O s
132 -3.362688 5 C py 159 -3.213405 6 C s
199 -3.086231 7 C dxy 242 -2.972049 9 O s
Vector 231 Occ=0.000000D+00 E= 2.526022D+00
MO Center= -3.7D-01, 5.5D-01, 8.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.450249 3 C s 101 5.250061 4 C s
43 -3.835412 2 C s 130 -3.647383 5 C s
199 -3.210580 7 C dxy 132 -2.946483 5 C py
170 -2.725790 6 C dxy 45 -2.684161 2 C py
351 2.459057 15 H s 159 -2.399405 6 C s
Vector 232 Occ=0.000000D+00 E= 2.601811D+00
MO Center= 1.1D+00, -1.7D+00, -2.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.147055 8 N s 300 -3.848713 11 O s
157 3.500883 6 C py 155 3.449496 6 C s
126 -3.138453 5 C s 127 2.934576 5 C px
169 -2.905332 6 C dxx 228 2.774560 8 N dxy
184 -2.618134 7 C s 275 -2.610653 10 O s
Vector 233 Occ=0.000000D+00 E= 2.658980D+00
MO Center= -2.3D+00, 9.3D-01, 3.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.534266 3 C s 72 -3.386450 3 C s
39 3.057826 2 C s 14 -2.982837 1 O s
130 2.902853 5 C s 199 -2.423219 7 C dxy
351 2.147325 15 H s 44 -2.130962 2 C px
11 -2.019771 1 O px 56 -2.008433 2 C dyy
Vector 234 Occ=0.000000D+00 E= 2.684611D+00
MO Center= 1.2D+00, 9.1D-01, -1.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.629959 5 C s 156 -2.878358 6 C px
185 -2.892567 7 C px 128 -2.771264 5 C py
157 -2.549738 6 C py 97 2.287636 4 C s
304 -2.228247 11 O s 141 2.183911 5 C dxy
184 -2.162204 7 C s 131 2.129985 5 C px
Vector 235 Occ=0.000000D+00 E= 2.710063D+00
MO Center= -7.8D-01, 1.5D+00, 1.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.266732 3 C s 67 1.106801 3 C pz
97 -1.073667 4 C s 184 1.075033 7 C s
155 -0.898183 6 C s 63 -0.815510 3 C pz
96 0.782459 4 C pz 39 -0.731042 2 C s
38 -0.698010 2 C pz 351 0.690543 15 H s
Vector 236 Occ=0.000000D+00 E= 2.738696D+00
MO Center= -6.6D-01, 1.2D+00, 1.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.438607 5 C s 213 -1.412898 8 N s
157 -1.134769 6 C py 96 1.081823 4 C pz
185 -0.917817 7 C px 39 -0.838204 2 C s
38 -0.826953 2 C pz 67 -0.828121 3 C pz
72 0.825575 3 C s 92 -0.772858 4 C pz
Vector 237 Occ=0.000000D+00 E= 2.782347D+00
MO Center= 1.3D-01, 3.5D-01, -1.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.069869 8 N s 72 1.809946 3 C s
213 1.815846 8 N s 246 -1.652312 9 O s
125 1.384281 5 C pz 130 -1.249365 5 C s
300 -1.223616 11 O s 160 -1.064163 6 C px
183 -1.047642 7 C pz 121 -0.956501 5 C pz
Vector 238 Occ=0.000000D+00 E= 2.804684D+00
MO Center= -4.1D-01, 5.3D-01, 6.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.763256 3 C s 101 3.258758 4 C s
130 -2.863230 5 C s 132 -2.511691 5 C py
331 2.354246 13 H s 341 2.047291 14 H s
300 -1.759110 11 O s 40 -1.689984 2 C px
68 1.672319 3 C s 159 -1.671793 6 C s
Vector 239 Occ=0.000000D+00 E= 2.838756D+00
MO Center= -2.5D-01, 1.5D+00, 4.8D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.189182 5 C s 341 -3.629286 14 H s
184 -3.604381 7 C s 40 3.478343 2 C px
331 -3.308228 13 H s 127 -3.201081 5 C px
39 3.087188 2 C s 155 -2.843528 6 C s
128 -2.541146 5 C py 68 -2.407606 3 C s
Vector 240 Occ=0.000000D+00 E= 2.915912D+00
MO Center= -4.5D-01, 9.6D-01, 6.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.557705 3 C s 101 2.517354 4 C s
184 2.268397 7 C s 126 -1.893662 5 C s
43 -1.691587 2 C s 39 -1.489319 2 C s
132 -1.473560 5 C py 156 1.429612 6 C px
130 -1.371118 5 C s 218 -1.374950 8 N px
Vector 241 Occ=0.000000D+00 E= 2.935308D+00
MO Center= -7.8D-01, 1.4D-01, 1.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.071504 7 C s 186 5.480619 7 C py
155 -5.151617 6 C s 157 -4.547639 6 C py
97 4.520007 4 C s 351 4.503999 15 H s
68 -3.660171 3 C s 213 -3.433540 8 N s
275 -2.935917 10 O s 331 -2.932202 13 H s
Vector 242 Occ=0.000000D+00 E= 2.999470D+00
MO Center= -4.7D-01, 7.5D-01, 8.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.513579 8 N s 246 -2.084947 9 O s
213 2.074039 8 N s 275 -1.657514 10 O s
155 -1.598782 6 C s 72 1.539527 3 C s
130 -1.353241 5 C s 39 1.079221 2 C s
159 -1.037278 6 C s 300 -0.839778 11 O s
Vector 243 Occ=0.000000D+00 E= 3.012231D+00
MO Center= -3.7D-01, 8.3D-01, 5.9D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.171177 8 N s 101 -0.854695 4 C s
125 0.833530 5 C pz 213 0.777745 8 N s
86 -0.748099 3 C dyz 96 -0.722213 4 C pz
275 -0.644206 10 O s 72 -0.633767 3 C s
46 -0.626185 2 C pz 67 0.628693 3 C pz
Vector 244 Occ=0.000000D+00 E= 3.036197D+00
MO Center= -3.1D-01, 8.1D-01, 4.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.554204 5 C s 217 -1.501813 8 N s
72 1.476141 3 C s 213 -1.422817 8 N s
157 -1.111289 6 C py 101 1.095852 4 C s
246 0.991043 9 O s 127 -0.946249 5 C px
132 -0.939377 5 C py 130 -0.930890 5 C s
Vector 245 Occ=0.000000D+00 E= 3.088117D+00
MO Center= -1.2D+00, 7.5D-01, 1.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.864777 1 O s 300 6.020816 11 O s
126 4.700436 5 C s 157 -3.926976 6 C py
14 -3.526336 1 O s 101 -3.369258 4 C s
213 -3.357492 8 N s 43 3.153104 2 C s
127 -3.145234 5 C px 155 -2.946995 6 C s
Vector 246 Occ=0.000000D+00 E= 3.148105D+00
MO Center= 9.2D-01, -1.3D+00, -2.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.933241 8 N s 246 -7.996491 9 O s
242 7.814100 9 O s 271 4.869753 10 O s
275 -4.176380 10 O s 161 3.390527 6 C py
155 3.041538 6 C s 160 -2.780105 6 C px
351 -2.364954 15 H s 157 2.344598 6 C py
Vector 247 Occ=0.000000D+00 E= 3.165410D+00
MO Center= -3.7D-01, 1.1D+00, 7.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 2.947682 11 O s 246 -2.698955 9 O s
217 2.512376 8 N s 68 -2.216200 3 C s
155 -2.030828 6 C s 242 1.906960 9 O s
10 1.885231 1 O s 97 -1.599974 4 C s
40 1.383805 2 C px 127 -1.285648 5 C px
Vector 248 Occ=0.000000D+00 E= 3.171807D+00
MO Center= 6.2D-01, -6.1D-01, -6.6D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.067006 10 O s 97 7.955392 4 C s
246 -7.963721 9 O s 300 -6.964338 11 O s
271 -6.874401 10 O s 242 6.540954 9 O s
184 -5.927886 7 C s 155 5.869976 6 C s
68 -5.492775 3 C s 218 4.463814 8 N px
Vector 249 Occ=0.000000D+00 E= 3.179505D+00
MO Center= 1.2D-01, -3.5D-01, 1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.222164 7 C s 275 8.647952 10 O s
300 8.284441 11 O s 68 8.159360 3 C s
97 -7.694183 4 C s 271 -7.447780 10 O s
155 -6.888851 6 C s 10 -5.261078 1 O s
72 -4.860980 3 C s 246 -4.754875 9 O s
Vector 250 Occ=0.000000D+00 E= 3.213691D+00
MO Center= -2.2D-01, 5.7D-01, -4.5D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.766005 9 O s 242 -5.333496 9 O s
10 4.770408 1 O s 217 -3.405583 8 N s
300 3.354431 11 O s 275 -3.210133 10 O s
218 -3.046941 8 N px 126 2.902168 5 C s
43 2.672742 2 C s 40 2.330986 2 C px
Vector 251 Occ=0.000000D+00 E= 3.215431D+00
MO Center= -5.4D-01, 6.0D-01, 8.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -4.676993 10 O s 246 4.268210 9 O s
126 2.673227 5 C s 300 2.653129 11 O s
218 -2.609986 8 N px 242 -2.522059 9 O s
271 2.448712 10 O s 220 1.806583 8 N pz
127 -1.743569 5 C px 72 1.607972 3 C s
Vector 252 Occ=0.000000D+00 E= 3.242627D+00
MO Center= -4.6D-01, 2.6D-01, 7.5D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.502515 3 C s 130 -5.995596 5 C s
102 5.005025 4 C px 73 4.082678 3 C px
132 -4.031569 5 C py 43 3.425360 2 C s
103 -2.985295 4 C py 44 -2.683064 2 C px
159 -2.361176 6 C s 14 -2.156236 1 O s
Vector 253 Occ=0.000000D+00 E= 3.243514D+00
MO Center= -3.8D-01, 1.0D+00, 6.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.151004 3 C s 184 1.986608 7 C s
97 -1.648007 4 C s 130 -1.517934 5 C s
155 -1.454238 6 C s 43 1.398497 2 C s
102 1.288601 4 C px 103 -1.271066 4 C py
73 1.247836 3 C px 101 -1.139449 4 C s
Vector 254 Occ=0.000000D+00 E= 3.258252D+00
MO Center= 1.4D-01, 8.1D-01, 4.0D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.891570 3 C s 300 4.129183 11 O s
101 3.915955 4 C s 97 -3.619091 4 C s
155 -3.589961 6 C s 43 -3.416011 2 C s
184 2.949887 7 C s 40 -2.874291 2 C px
103 2.718975 4 C py 74 -2.483232 3 C py
Vector 255 Occ=0.000000D+00 E= 3.269172D+00
MO Center= -2.1D-01, 6.7D-01, 3.3D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.804044 6 C s 97 -1.974232 4 C s
242 1.795865 9 O s 184 1.743644 7 C s
68 -1.148377 3 C s 128 1.122885 5 C py
72 1.072567 3 C s 213 -1.061000 8 N s
41 0.976199 2 C py 331 0.868330 13 H s
Vector 256 Occ=0.000000D+00 E= 3.292587D+00
MO Center= -4.6D-01, 5.7D-01, 8.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.108639 4 C s 155 -4.659990 6 C s
101 -4.321623 4 C s 217 4.208893 8 N s
184 -3.226128 7 C s 68 3.182285 3 C s
275 -3.102160 10 O s 43 2.970972 2 C s
72 -2.927883 3 C s 271 2.705280 10 O s
Vector 257 Occ=0.000000D+00 E= 3.296272D+00
MO Center= -4.2D-01, 1.3D+00, 6.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.495769 7 C s 10 -5.536915 1 O s
40 -4.028356 2 C px 39 -3.890718 2 C s
97 -3.828338 4 C s 217 -3.118144 8 N s
300 -3.001305 11 O s 331 2.834198 13 H s
128 2.581374 5 C py 246 2.519226 9 O s
Vector 258 Occ=0.000000D+00 E= 3.312260D+00
MO Center= -7.3D-01, 4.7D-01, 1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.767563 3 C s 97 -4.612686 4 C s
101 4.356278 4 C s 126 4.156668 5 C s
155 4.087457 6 C s 184 -3.953003 7 C s
99 3.722547 4 C py 132 -3.556423 5 C py
130 -3.444556 5 C s 300 2.707857 11 O s
Vector 259 Occ=0.000000D+00 E= 3.328201D+00
MO Center= -4.2D-01, 7.9D-01, 6.3D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.391848 2 C s 10 2.377058 1 O s
40 2.287490 2 C px 72 2.288479 3 C s
157 -2.226539 6 C py 271 2.149010 10 O s
214 1.860465 8 N px 127 -1.792512 5 C px
130 -1.770420 5 C s 156 -1.619773 6 C px
Vector 260 Occ=0.000000D+00 E= 3.356118D+00
MO Center= -9.9D-01, 1.1D+00, 1.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.194787 2 C s 184 -5.172572 7 C s
10 4.373326 1 O s 126 -4.278589 5 C s
186 -3.579138 7 C py 155 3.331987 6 C s
351 -3.082093 15 H s 72 -2.962214 3 C s
157 2.735377 6 C py 40 2.557519 2 C px
Vector 261 Occ=0.000000D+00 E= 3.383182D+00
MO Center= -1.9D-01, 7.2D-01, 4.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.887304 3 C s 101 7.926943 4 C s
130 -6.237515 5 C s 43 -5.141591 2 C s
132 -5.018382 5 C py 159 -4.426895 6 C s
45 -3.912387 2 C py 160 -3.340678 6 C px
189 3.330374 7 C px 188 -3.311162 7 C s
Vector 262 Occ=0.000000D+00 E= 3.398471D+00
MO Center= 1.3D-01, 3.0D-01, -1.1D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.469856 5 C s 39 -5.100324 2 C s
72 -4.342099 3 C s 217 -4.137448 8 N s
68 4.051530 3 C s 97 -4.053534 4 C s
186 3.429248 7 C py 130 3.303958 5 C s
157 -3.282749 6 C py 132 3.261744 5 C py
Vector 263 Occ=0.000000D+00 E= 3.428948D+00
MO Center= -6.8D-01, 6.3D-01, 8.9D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.588908 2 C s 127 6.013570 5 C px
155 5.925262 6 C s 68 -5.398689 3 C s
184 -5.201725 7 C s 97 4.543556 4 C s
157 3.940835 6 C py 300 -3.728718 11 O s
126 -3.258613 5 C s 156 -3.182778 6 C px
Vector 264 Occ=0.000000D+00 E= 3.450746D+00
MO Center= -1.3D-01, 1.1D+00, 4.3D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.115449 4 C s 68 -1.010929 3 C s
115 -0.954415 4 C dyz 39 0.851156 2 C s
144 -0.846170 5 C dyz 84 -0.835933 3 C dxz
100 0.818886 4 C pz 109 0.805261 4 C dyz
78 0.771208 3 C dxz 138 0.767008 5 C dyz
Vector 265 Occ=0.000000D+00 E= 3.468406D+00
MO Center= -5.7D-01, 5.9D-01, 9.4D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -4.690259 4 C s 68 4.341995 3 C s
155 -4.012131 6 C s 184 3.928870 7 C s
126 3.857082 5 C s 39 -3.782574 2 C s
127 -2.982911 5 C px 217 -2.658901 8 N s
99 2.571946 4 C py 271 -2.415838 10 O s
Vector 266 Occ=0.000000D+00 E= 3.476251D+00
MO Center= -3.3D-01, 7.4D-01, 5.9D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.345597 2 C s 184 -3.063264 7 C s
101 1.999125 4 C s 72 1.944034 3 C s
68 -1.762120 3 C s 155 1.652567 6 C s
10 -1.502184 1 O s 300 -1.482203 11 O s
271 1.415497 10 O s 242 -1.305964 9 O s
Vector 267 Occ=0.000000D+00 E= 3.484486D+00
MO Center= -2.3D-01, 6.4D-01, 2.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.142214 3 C s 97 -11.093845 4 C s
39 -10.900684 2 C s 126 10.324867 5 C s
155 -8.945155 6 C s 184 7.608595 7 C s
40 -5.077796 2 C px 70 -4.998490 3 C py
99 4.335082 4 C py 186 4.183141 7 C py
Vector 268 Occ=0.000000D+00 E= 3.490743D+00
MO Center= -6.0D-01, 6.2D-01, 9.6D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.840808 2 C s 68 -4.466495 3 C s
184 -3.927545 7 C s 97 3.737095 4 C s
155 3.073119 6 C s 126 -2.874547 5 C s
40 2.377192 2 C px 70 2.085584 3 C py
186 -1.688294 7 C py 10 1.598316 1 O s
Vector 269 Occ=0.000000D+00 E= 3.503771D+00
MO Center= -4.4D-01, 6.2D-01, 6.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.356245 2 C s 68 -14.617933 3 C s
126 -12.628309 5 C s 184 -11.801094 7 C s
97 11.698481 4 C s 155 11.255134 6 C s
186 -6.258689 7 C py 40 6.153279 2 C px
70 5.986307 3 C py 157 4.846056 6 C py
Vector 270 Occ=0.000000D+00 E= 3.565399D+00
MO Center= -1.8D-01, 7.1D-01, 3.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.268806 2 C s 68 -4.588008 3 C s
184 -2.736023 7 C s 70 2.641306 3 C py
40 2.578708 2 C px 72 2.459421 3 C s
128 2.306234 5 C py 93 -2.038836 4 C s
141 -2.007560 5 C dxy 102 1.737156 4 C px
Vector 271 Occ=0.000000D+00 E= 3.599386D+00
MO Center= -3.4D-01, 6.3D-01, 6.5D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.381160 5 C s 97 -4.763504 4 C s
155 -3.961756 6 C s 157 -2.184066 6 C py
68 2.125658 3 C s 186 2.103954 7 C py
198 -2.018204 7 C dxx 127 -1.783487 5 C px
56 1.716060 2 C dyy 142 -1.724144 5 C dxz
Vector 272 Occ=0.000000D+00 E= 3.615032D+00
MO Center= -4.4D-01, 1.1D+00, 8.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.568267 5 C s 155 -4.395177 6 C s
184 3.929343 7 C s 97 -3.512560 4 C s
39 -2.920999 2 C s 68 2.671553 3 C s
127 -2.118769 5 C px 99 2.015862 4 C py
331 2.017139 13 H s 341 -1.896064 14 H s
Vector 273 Occ=0.000000D+00 E= 3.629632D+00
MO Center= -4.1D-01, 6.6D-01, 8.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.356200 6 C s 184 -3.567507 7 C s
126 -3.545013 5 C s 156 -3.465435 6 C px
185 -3.404427 7 C px 331 -3.143918 13 H s
114 -3.061696 4 C dyy 85 2.996711 3 C dyy
341 2.725201 14 H s 97 2.441865 4 C s
Vector 274 Occ=0.000000D+00 E= 3.641362D+00
MO Center= -3.8D-01, 1.4D+00, 6.4D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.539455 6 C s 184 -6.498119 7 C s
126 -5.969474 5 C s 97 5.834268 4 C s
99 -4.705918 4 C py 39 4.487843 2 C s
40 4.293152 2 C px 68 -4.253903 3 C s
127 4.095983 5 C px 70 3.973286 3 C py
Vector 275 Occ=0.000000D+00 E= 3.684933D+00
MO Center= -6.4D-01, 5.8D-01, 1.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.700635 5 C s 157 -5.410444 6 C py
127 -4.851887 5 C px 97 -4.105056 4 C s
155 -3.899491 6 C s 300 3.140423 11 O s
54 -3.060519 2 C dxy 217 -2.583266 8 N s
213 -2.382182 8 N s 141 2.323531 5 C dxy
Vector 276 Occ=0.000000D+00 E= 3.695924D+00
MO Center= -1.2D+00, 1.4D+00, 1.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.942589 6 C s 127 1.295880 5 C px
126 -1.156262 5 C s 54 0.978061 2 C dxy
184 -0.941308 7 C s 300 -0.941992 11 O s
326 0.918753 12 H pz 97 0.889674 4 C s
160 -0.847643 6 C px 57 0.815252 2 C dyz
Vector 277 Occ=0.000000D+00 E= 3.741544D+00
MO Center= 3.8D-01, 1.2D+00, -6.5D-05, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.668996 6 C s 39 1.409098 2 C s
184 -1.386834 7 C s 144 1.331940 5 C dyz
126 -1.307796 5 C s 57 -1.269551 2 C dyz
68 -1.203385 3 C s 97 1.091542 4 C s
275 -1.004690 10 O s 171 0.966285 6 C dxz
Vector 278 Occ=0.000000D+00 E= 3.747714D+00
MO Center= 2.3D-01, -3.2D-01, -3.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.325917 3 C s 102 3.016323 4 C px
54 -2.740815 2 C dxy 132 -2.449096 5 C py
130 -2.243157 5 C s 69 -2.032397 3 C px
41 -1.836253 2 C py 111 1.774239 4 C dxx
43 1.747161 2 C s 218 -1.721304 8 N px
Vector 279 Occ=0.000000D+00 E= 3.824665D+00
MO Center= -1.9D-01, 3.8D-01, 2.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.286844 6 C s 126 -15.987071 5 C s
39 15.754448 2 C s 184 -15.317408 7 C s
97 13.373956 4 C s 68 -13.174655 3 C s
40 5.749171 2 C px 70 5.364223 3 C py
99 -5.358367 4 C py 127 5.150607 5 C px
Vector 280 Occ=0.000000D+00 E= 3.839468D+00
MO Center= -3.5D-01, 2.6D+00, 7.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.826525 10 O s 346 -0.820605 14 H pz
126 0.797543 5 C s 336 -0.777979 13 H pz
155 -0.761894 6 C s 39 -0.744387 2 C s
349 0.682157 14 H pz 339 0.640971 13 H pz
68 0.635880 3 C s 184 0.598805 7 C s
Vector 281 Occ=0.000000D+00 E= 3.850586D+00
MO Center= -2.3D-02, 4.8D-01, 1.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -12.925098 6 C s 126 12.798126 5 C s
39 -11.449144 2 C s 184 10.714007 7 C s
68 10.533634 3 C s 97 -10.123871 4 C s
127 -6.323927 5 C px 157 -5.559007 6 C py
112 -5.063383 4 C dxy 40 -4.861933 2 C px
Vector 282 Occ=0.000000D+00 E= 3.886308D+00
MO Center= -7.6D-01, 2.0D+00, 1.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.895563 4 C s 43 0.890727 2 C s
336 0.796640 13 H pz 86 0.759885 3 C dyz
339 -0.744007 13 H pz 346 -0.657416 14 H pz
155 -0.623282 6 C s 349 0.626225 14 H pz
80 -0.580484 3 C dyz 112 -0.552399 4 C dxy
Vector 283 Occ=0.000000D+00 E= 3.900152D+00
MO Center= -2.4D-01, 3.7D-01, 5.6D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.620377 5 C s 83 -2.900639 3 C dxy
101 -2.780532 4 C s 112 -2.575485 4 C dxy
155 -2.545615 6 C s 39 -2.437410 2 C s
43 2.220521 2 C s 199 2.020489 7 C dxy
72 -1.858058 3 C s 300 1.867132 11 O s
Vector 284 Occ=0.000000D+00 E= 3.907757D+00
MO Center= -1.2D-01, 6.1D-01, 6.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.505624 4 C s 43 -2.921132 2 C s
83 2.584025 3 C dxy 126 -2.045983 5 C s
72 1.988454 3 C s 112 1.971213 4 C dxy
199 -1.943790 7 C dxy 45 -1.680885 2 C py
300 -1.608552 11 O s 155 1.547006 6 C s
Vector 285 Occ=0.000000D+00 E= 3.916085D+00
MO Center= -1.7D+00, 1.2D+00, 2.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.690144 3 C s 101 5.988109 4 C s
130 -5.321529 5 C s 132 -3.856958 5 C py
43 -3.648085 2 C s 159 -3.573895 6 C s
184 3.155210 7 C s 10 -2.576517 1 O s
68 -2.487668 3 C s 188 -2.498458 7 C s
Vector 286 Occ=0.000000D+00 E= 3.961178D+00
MO Center= -1.0D+00, 9.3D-01, 1.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.889666 3 C s 184 5.560250 7 C s
39 -5.073548 2 C s 97 -4.529426 4 C s
155 -4.432434 6 C s 64 -4.218866 3 C s
331 3.496532 13 H s 82 -2.884209 3 C dxx
70 -2.791571 3 C py 85 -2.715619 3 C dyy
Vector 287 Occ=0.000000D+00 E= 3.975123D+00
MO Center= -4.4D-01, 9.3D-01, 7.5D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.338917 7 C s 97 -4.473652 4 C s
341 -3.480943 14 H s 180 -3.321663 7 C s
351 3.068431 15 H s 155 -2.854340 6 C s
112 2.838558 4 C dxy 93 2.798247 4 C s
114 2.658640 4 C dyy 201 -2.641746 7 C dyy
Vector 288 Occ=0.000000D+00 E= 4.013044D+00
MO Center= -3.2D-01, 8.9D-01, 6.7D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.008138 5 C s 155 -6.838920 6 C s
72 3.453557 3 C s 83 3.393051 3 C dxy
97 -3.371854 4 C s 68 2.934364 3 C s
331 2.877631 13 H s 157 -2.552304 6 C py
53 2.278997 2 C dxx 85 -2.211568 3 C dyy
Vector 289 Occ=0.000000D+00 E= 4.036814D+00
MO Center= -2.4D-01, 6.7D-01, 4.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.259818 4 C s 68 -6.044554 3 C s
126 -4.841287 5 C s 43 4.677602 2 C s
351 4.019744 15 H s 341 3.830809 14 H s
101 -3.613594 4 C s 114 -3.516744 4 C dyy
331 -3.474880 13 H s 199 -3.425276 7 C dxy
Vector 290 Occ=0.000000D+00 E= 4.073308D+00
MO Center= -1.2D+00, 6.5D-01, 1.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -4.532907 4 C s 43 4.484295 2 C s
73 3.355427 3 C px 155 3.229921 6 C s
39 -2.376780 2 C s 45 2.208162 2 C py
102 2.026183 4 C px 130 -1.709824 5 C s
184 1.685995 7 C s 170 -1.671284 6 C dxy
Vector 291 Occ=0.000000D+00 E= 4.118558D+00
MO Center= -3.5D-01, 1.2D+00, 6.8D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -8.740840 3 C s 39 8.323665 2 C s
184 -3.696962 7 C s 35 -3.100958 2 C s
72 2.984205 3 C s 40 2.843406 2 C px
97 2.399455 4 C s 83 2.294857 3 C dxy
56 -2.142893 2 C dyy 70 2.097036 3 C py
Vector 292 Occ=0.000000D+00 E= 4.144136D+00
MO Center= 8.2D-01, 9.0D-01, -7.1D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.873941 3 C s 130 -4.992753 5 C s
102 4.823190 4 C px 68 4.497122 3 C s
43 4.331325 2 C s 73 3.688678 3 C px
97 -3.301570 4 C s 132 -2.976267 5 C py
101 -2.959089 4 C s 70 -2.842715 3 C py
Vector 293 Occ=0.000000D+00 E= 4.148847D+00
MO Center= 1.9D-01, 1.0D+00, 8.7D-04, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -7.250266 4 C s 68 6.943019 3 C s
101 -5.743460 4 C s 43 5.023177 2 C s
39 -4.585114 2 C s 184 4.522349 7 C s
64 -4.403334 3 C s 93 3.798419 4 C s
126 3.675015 5 C s 180 -3.684514 7 C s
Vector 294 Occ=0.000000D+00 E= 4.190723D+00
MO Center= -2.4D-01, 5.6D-01, 5.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.797851 4 C s 43 6.089232 2 C s
101 -5.953589 4 C s 112 5.063775 4 C dxy
126 -4.681598 5 C s 155 -3.938138 6 C s
184 3.779171 7 C s 341 -3.795050 14 H s
73 3.688410 3 C px 83 3.566816 3 C dxy
Vector 295 Occ=0.000000D+00 E= 4.209765D+00
MO Center= -9.3D-01, 2.0D+00, 1.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -6.400796 6 C s 98 6.115370 4 C px
69 5.472827 3 C px 97 -5.070822 4 C s
128 -4.698347 5 C py 68 4.379505 3 C s
10 -3.368195 1 O s 126 3.054629 5 C s
72 2.826443 3 C s 101 2.761550 4 C s
Vector 296 Occ=0.000000D+00 E= 4.227385D+00
MO Center= -6.9D-01, 1.3D+00, 1.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.776791 7 C s 41 5.272484 2 C py
69 4.275714 3 C px 98 3.886997 4 C px
300 3.045286 11 O s 39 -2.928824 2 C s
127 -2.785374 5 C px 186 2.525373 7 C py
155 -2.200718 6 C s 185 -2.183351 7 C px
Vector 297 Occ=0.000000D+00 E= 4.299017D+00
MO Center= -6.8D-02, -1.4D-01, 1.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.555461 2 C dyy 127 3.481608 5 C px
97 2.915311 4 C s 156 -2.917644 6 C px
199 2.549610 7 C dxy 126 -2.242867 5 C s
155 2.186007 6 C s 35 2.130223 2 C s
198 -2.112428 7 C dxx 39 -2.098385 2 C s
Vector 298 Occ=0.000000D+00 E= 4.391300D+00
MO Center= -4.6D-01, -6.7D-01, 7.5D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 7.932584 6 C px 185 7.661882 7 C px
128 6.940328 5 C py 41 -6.463544 2 C py
72 5.183694 3 C s 130 -4.241785 5 C s
69 -4.011089 3 C px 155 -4.029771 6 C s
98 -3.802070 4 C px 102 3.524733 4 C px
Vector 299 Occ=0.000000D+00 E= 4.485747D+00
MO Center= -1.8D-01, 5.6D-01, 2.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 -6.676602 5 C dyy 170 6.604071 6 C dxy
56 6.489454 2 C dyy 199 5.791197 7 C dxy
126 5.740469 5 C s 64 -5.614487 3 C s
93 5.636823 4 C s 169 5.499766 6 C dxx
39 -5.308650 2 C s 111 5.282663 4 C dxx
Vector 300 Occ=0.000000D+00 E= 4.542652D+00
MO Center= -3.8D-01, 3.9D-01, 5.8D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.233712 7 C s 331 4.458814 13 H s
199 4.386877 7 C dxy 351 -4.350543 15 H s
39 -3.700362 2 C s 126 3.593353 5 C s
97 -3.064827 4 C s 170 3.045737 6 C dxy
83 2.783202 3 C dxy 85 -2.795929 3 C dyy
Vector 301 Occ=0.000000D+00 E= 4.625485D+00
MO Center= 4.2D-01, -2.9D-01, -6.4D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.343593 4 C dxy 97 3.313335 4 C s
213 2.892693 8 N s 341 -2.292231 14 H s
169 -2.228462 6 C dxx 143 2.202119 5 C dyy
180 2.189831 7 C s 184 -2.198291 7 C s
198 1.974757 7 C dxx 73 -1.681506 3 C px
Vector 302 Occ=0.000000D+00 E= 4.694860D+00
MO Center= -7.0D-02, 4.1D-01, 6.1D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.196971 4 C s 184 -3.359122 7 C s
68 -3.258961 3 C s 127 3.235247 5 C px
341 -3.160785 14 H s 331 2.806429 13 H s
112 2.745749 4 C dxy 155 2.692453 6 C s
40 2.623592 2 C px 114 2.634900 4 C dyy
Vector 303 Occ=0.000000D+00 E= 4.758876D+00
MO Center= 3.5D-01, -7.1D-01, -5.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -4.036151 8 N s 126 3.925520 5 C s
184 3.711540 7 C s 157 -3.019748 6 C py
97 -2.596039 4 C s 39 -2.375325 2 C s
186 1.946133 7 C py 68 1.931011 3 C s
127 -1.901133 5 C px 199 1.681424 7 C dxy
Vector 304 Occ=0.000000D+00 E= 4.783559D+00
MO Center= 9.0D-01, -1.7D+00, -1.4D-01, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.090063 7 C s 156 3.063883 6 C px
126 -2.362873 5 C s 128 1.901091 5 C py
39 -1.803296 2 C s 185 1.775364 7 C px
225 1.621265 8 N dyz 231 -1.525201 8 N dyz
40 -1.313822 2 C px 157 1.220732 6 C py
Vector 305 Occ=0.000000D+00 E= 4.817966D+00
MO Center= -1.1D-02, 1.5D-01, 2.7D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 3.134839 7 C dxy 43 2.907349 2 C s
170 2.763873 6 C dxy 102 2.541352 4 C px
72 2.223873 3 C s 351 -1.945462 15 H s
68 1.915776 3 C s 101 -1.809005 4 C s
112 -1.749443 4 C dxy 143 -1.750434 5 C dyy
Vector 306 Occ=0.000000D+00 E= 4.883125D+00
MO Center= 1.2D-01, -1.4D-01, -1.5D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.212352 3 C s 126 1.157312 5 C s
155 -0.941827 6 C s 299 0.930559 11 O pz
130 -0.915581 5 C s 9 0.895855 1 O pz
133 -0.859250 5 C pz 102 0.844116 4 C px
68 0.781539 3 C s 295 -0.745794 11 O pz
Vector 307 Occ=0.000000D+00 E= 4.912985D+00
MO Center= -1.6D+00, 2.0D-01, 2.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -1.322373 3 C s 9 1.290433 1 O pz
275 1.284694 10 O s 246 -1.131737 9 O s
218 1.095908 8 N px 5 -1.023931 1 O pz
46 -0.991342 2 C pz 13 -0.936453 1 O pz
132 0.919952 5 C py 102 -0.909218 4 C px
Vector 308 Occ=0.000000D+00 E= 4.922034D+00
MO Center= 4.7D-01, -2.3D+00, 3.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.076349 3 C s 217 2.900366 8 N s
130 -2.552125 5 C s 132 -2.220888 5 C py
161 2.020596 6 C py 102 1.958651 4 C px
73 1.661923 3 C px 159 -1.511083 6 C s
213 -1.318196 8 N s 190 -1.258158 7 C py
Vector 309 Occ=0.000000D+00 E= 4.927056D+00
MO Center= 1.8D+00, -1.3D+00, -5.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.477472 3 C s 246 -2.381342 9 O s
160 -2.174824 6 C px 217 2.169579 8 N s
130 -2.142060 5 C s 218 2.082787 8 N px
189 1.505831 7 C px 159 -1.451093 6 C s
184 1.379635 7 C s 156 1.251002 6 C px
Vector 310 Occ=0.000000D+00 E= 4.949167D+00
MO Center= 1.3D+00, -1.2D+00, -3.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.998330 3 C s 101 3.163942 4 C s
130 -2.377536 5 C s 275 -2.171627 10 O s
43 -2.120018 2 C s 132 -1.899217 5 C py
45 -1.853980 2 C py 159 -1.836745 6 C s
97 1.791890 4 C s 246 1.648342 9 O s
Vector 311 Occ=0.000000D+00 E= 4.983657D+00
MO Center= -9.3D-01, -1.3D-01, 1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.164883 2 C s 54 1.787366 2 C dxy
101 -1.746612 4 C s 64 -1.583221 3 C s
73 1.472701 3 C px 102 1.477062 4 C px
190 -1.407214 7 C py 182 1.397528 7 C py
85 -1.341617 3 C dyy 37 1.312953 2 C py
Vector 312 Occ=0.000000D+00 E= 5.011954D+00
MO Center= 6.7D-01, -6.3D-01, -9.4D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -3.281786 8 N s 170 3.216953 6 C dxy
83 -2.307359 3 C dxy 199 2.089383 7 C dxy
213 1.894372 8 N s 43 1.785770 2 C s
246 1.743272 9 O s 157 1.716668 6 C py
112 -1.707062 4 C dxy 275 1.636639 10 O s
Vector 313 Occ=0.000000D+00 E= 5.022070D+00
MO Center= -8.6D-02, 7.6D-01, 3.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.488111 3 C s 83 2.421462 3 C dxy
112 2.363358 4 C dxy 130 -2.017703 5 C s
184 -1.998816 7 C s 102 1.935256 4 C px
73 1.749400 3 C px 341 -1.725860 14 H s
331 1.706780 13 H s 132 -1.676764 5 C py
Vector 314 Occ=0.000000D+00 E= 5.145609D+00
MO Center= -1.0D-01, 6.3D-01, 1.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -3.160174 5 C dxy 170 3.120886 6 C dxy
124 2.991520 5 C py 213 -2.622796 8 N s
199 2.462684 7 C dxy 184 2.412737 7 C s
37 -2.318384 2 C py 54 -2.304410 2 C dxy
155 -2.303691 6 C s 126 2.286168 5 C s
Vector 315 Occ=0.000000D+00 E= 5.179162D+00
MO Center= 3.6D-01, -9.4D-01, -6.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.618305 8 N s 126 -4.973504 5 C s
184 -4.287871 7 C s 155 3.807058 6 C s
169 -3.538139 6 C dxx 151 -3.399932 6 C s
217 -3.412295 8 N s 157 3.325772 6 C py
97 3.108086 4 C s 170 -2.976963 6 C dxy
Vector 316 Occ=0.000000D+00 E= 5.353191D+00
MO Center= 1.1D+00, -1.9D+00, -2.2D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 -3.652147 6 C py 126 3.415715 5 C s
228 3.241839 8 N dxy 213 -3.001670 8 N s
155 -2.958899 6 C s 184 2.807377 7 C s
215 -2.762197 8 N py 156 1.956146 6 C px
127 -1.774196 5 C px 151 1.657185 6 C s
Vector 317 Occ=0.000000D+00 E= 5.399344D+00
MO Center= 8.0D-01, -1.7D+00, -9.3D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 2.876794 6 C dxy 184 -2.489999 7 C s
169 -2.264685 6 C dxx 101 -2.193472 4 C s
43 1.907443 2 C s 230 1.878411 8 N dyy
180 1.830919 7 C s 227 -1.753695 8 N dxx
228 1.742595 8 N dxy 127 1.733365 5 C px
Vector 318 Occ=0.000000D+00 E= 5.589207D+00
MO Center= -2.0D+00, 8.4D-01, 2.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.559940 7 C s 40 -2.164720 2 C px
53 -1.954929 2 C dxx 199 1.626360 7 C dxy
83 -1.574896 3 C dxy 8 1.512341 1 O py
39 -1.303451 2 C s 331 -1.264465 13 H s
68 1.198428 3 C s 186 1.120162 7 C py
Vector 319 Occ=0.000000D+00 E= 5.662307D+00
MO Center= 1.2D+00, 8.3D-01, -1.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.816791 6 C s 184 -5.854374 7 C s
126 -4.346630 5 C s 157 3.897225 6 C py
127 3.729380 5 C px 97 3.521018 4 C s
39 3.201714 2 C s 186 -3.135297 7 C py
68 -2.935170 3 C s 170 -2.617726 6 C dxy
Vector 320 Occ=0.000000D+00 E= 6.015419D+00
MO Center= -8.9D-01, 7.5D-01, 1.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.232457 3 C s 101 3.606703 4 C s
130 -2.841719 5 C s 43 -2.622953 2 C s
155 -2.256335 6 C s 132 -2.072283 5 C py
45 -1.918912 2 C py 127 -1.924811 5 C px
97 -1.854552 4 C s 213 -1.783423 8 N s
Vector 321 Occ=0.000000D+00 E= 6.081948D+00
MO Center= -3.8D-02, 6.0D-01, 8.8D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.214164 3 C s 97 -3.150662 4 C s
112 -3.074912 4 C dxy 83 -3.001803 3 C dxy
199 2.630288 7 C dxy 184 2.521989 7 C s
56 2.453927 2 C dyy 143 -2.352069 5 C dyy
170 2.341467 6 C dxy 155 -2.071833 6 C s
Vector 322 Occ=0.000000D+00 E= 6.108292D+00
MO Center= 1.1D+00, -1.7D+00, -1.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.746193 4 C s 170 -2.722602 6 C dxy
184 -2.532935 7 C s 143 2.455566 5 C dyy
126 -2.331851 5 C s 155 2.283152 6 C s
68 -2.071538 3 C s 39 1.999605 2 C s
213 -1.969792 8 N s 169 -1.929723 6 C dxx
Vector 323 Occ=0.000000D+00 E= 6.269680D+00
MO Center= 1.2D+00, -2.1D+00, -2.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 1.850182 8 N px 212 -1.387664 8 N pz
239 1.348454 9 O px 246 -1.323613 9 O s
275 1.297073 10 O s 258 1.257486 9 O dxz
228 -1.038656 8 N dxy 269 1.027601 10 O py
256 -0.983094 9 O dxx 214 0.963159 8 N px
Vector 324 Occ=0.000000D+00 E= 6.625082D+00
MO Center= 9.8D-01, -2.3D+00, -6.3D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 -1.245672 6 C py 184 1.212054 7 C s
213 -1.198933 8 N s 126 1.164050 5 C s
39 -1.030607 2 C s 217 -0.892036 8 N s
254 -0.874085 9 O dyz 281 -0.826182 10 O dxz
72 0.735861 3 C s 186 0.712968 7 C py
Vector 325 Occ=0.000000D+00 E= 6.661199D+00
MO Center= 1.3D+00, -2.1D+00, -3.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.550680 3 C s 130 -1.275385 5 C s
254 -1.247830 9 O dyz 156 1.135462 6 C px
126 -1.007322 5 C s 184 0.983264 7 C s
132 -0.894964 5 C py 102 0.872785 4 C px
251 -0.827387 9 O dxy 283 -0.796177 10 O dyz
Vector 326 Occ=0.000000D+00 E= 6.706034D+00
MO Center= 1.3D+00, -2.1D+00, -2.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.627606 8 N s 213 1.092076 8 N s
157 1.035742 6 C py 72 -1.022897 3 C s
156 -0.942751 6 C px 155 -0.933683 6 C s
161 0.760549 6 C py 253 -0.732008 9 O dyy
215 0.701484 8 N py 281 0.677974 10 O dxz
Vector 327 Occ=0.000000D+00 E= 6.721334D+00
MO Center= 1.1D+00, -2.2D+00, -1.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.429286 7 C s 39 -1.721376 2 C s
72 -1.280637 3 C s 214 -1.167145 8 N px
242 1.022956 9 O s 156 1.017795 6 C px
280 0.988518 10 O dxy 126 -0.965142 5 C s
186 0.940394 7 C py 271 -0.906072 10 O s
Vector 328 Occ=0.000000D+00 E= 6.735148D+00
MO Center= -1.2D+00, 6.7D-01, 1.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.564801 1 O dyz 312 1.147826 11 O dyz
28 -0.948091 1 O dyz 318 -0.696343 11 O dyz
72 0.446249 3 C s 217 0.383251 8 N s
57 0.346638 2 C dyz 102 0.345577 4 C px
130 -0.341691 5 C s 132 -0.316389 5 C py
Vector 329 Occ=0.000000D+00 E= 6.755633D+00
MO Center= 3.7D-01, 7.1D-01, -3.3D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
312 1.559608 11 O dyz 22 -1.173851 1 O dyz
318 -0.970755 11 O dyz 72 0.765353 3 C s
28 0.728284 1 O dyz 130 -0.564372 5 C s
144 0.495324 5 C dyz 132 -0.472604 5 C py
102 0.453119 4 C px 57 -0.397270 2 C dyz
Vector 330 Occ=0.000000D+00 E= 6.800133D+00
MO Center= -1.9D+00, 7.0D-01, 2.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.685552 1 O dxz 26 -1.114673 1 O dxz
310 -0.928017 11 O dxz 55 -0.617977 2 C dxz
316 0.612810 11 O dxz 142 0.342477 5 C dxz
184 0.284145 7 C s 13 -0.266404 1 O pz
18 0.228850 1 O dxx 23 -0.228157 1 O dzz
Vector 331 Occ=0.000000D+00 E= 6.816923D+00
MO Center= 1.2D+00, -2.0D+00, -1.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -0.950281 10 O dyz 39 0.926659 2 C s
170 -0.901594 6 C dxy 184 -0.783081 7 C s
280 -0.762658 10 O dxy 213 0.739326 8 N s
289 0.708531 10 O dyz 199 -0.624474 7 C dxy
250 -0.592674 9 O dxx 97 0.581907 4 C s
Vector 332 Occ=0.000000D+00 E= 6.821648D+00
MO Center= 1.0D+00, 4.8D-01, -1.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 1.609391 11 O dxz 316 -1.097683 11 O dxz
20 0.927450 1 O dxz 142 -0.751736 5 C dxz
26 -0.634466 1 O dxz 55 -0.419246 2 C dxz
170 0.414680 6 C dxy 173 -0.353163 6 C dyz
72 0.351334 3 C s 303 0.312253 11 O pz
Vector 333 Occ=0.000000D+00 E= 6.861519D+00
MO Center= 1.1D+00, -2.3D+00, -1.7D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -2.303944 6 C px 126 2.240369 5 C s
184 -1.993676 7 C s 128 -1.528963 5 C py
157 -1.487996 6 C py 185 -1.158399 7 C px
72 1.053785 3 C s 101 1.048745 4 C s
214 0.900391 8 N px 43 -0.700900 2 C s
Vector 334 Occ=0.000000D+00 E= 6.907877D+00
MO Center= 1.2D+00, -2.2D+00, -2.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.614804 7 C s 156 1.148899 6 C px
251 -1.026519 9 O dxy 281 -0.854406 10 O dxz
39 -0.743347 2 C s 254 0.710276 9 O dyz
257 0.709575 9 O dxy 128 0.682885 5 C py
185 0.668871 7 C px 287 0.571136 10 O dxz
Vector 335 Occ=0.000000D+00 E= 7.052997D+00
MO Center= 1.2D+00, -2.2D+00, -1.9D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.613259 8 N s 157 2.035667 6 C py
215 1.837324 8 N py 126 -1.160320 5 C s
184 -1.152047 7 C s 251 -1.143101 9 O dxy
257 1.072753 9 O dxy 186 -1.036528 7 C py
39 1.013049 2 C s 156 -0.949257 6 C px
Vector 336 Occ=0.000000D+00 E= 7.104758D+00
MO Center= -1.6D+00, 7.0D-01, 2.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.119471 1 O s 101 -2.709989 4 C s
72 -2.563249 3 C s 300 2.087841 11 O s
54 1.914866 2 C dxy 43 1.841783 2 C s
12 1.685764 1 O py 184 -1.663705 7 C s
130 1.501196 5 C s 321 -1.379508 12 H s
Vector 337 Occ=0.000000D+00 E= 7.160211D+00
MO Center= 7.7D-01, 6.8D-01, -9.4D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.391640 11 O s 155 -3.521735 6 C s
72 -3.109209 3 C s 184 2.765664 7 C s
10 -2.392216 1 O s 141 -2.186746 5 C dxy
130 2.048946 5 C s 132 2.050373 5 C py
302 2.003055 11 O py 98 1.817951 4 C px
Vector 338 Occ=0.000000D+00 E= 7.239781D+00
MO Center= -1.2D+00, 4.0D-01, 1.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.657142 1 O s 300 3.519709 11 O s
72 -3.407980 3 C s 130 2.392948 5 C s
40 2.335573 2 C px 101 -2.326366 4 C s
213 -2.183103 8 N s 127 -1.929709 5 C px
35 -1.904876 2 C s 132 1.785121 5 C py
Vector 339 Occ=0.000000D+00 E= 7.248659D+00
MO Center= 1.1D+00, -2.1D+00, -1.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -3.989277 10 O s 242 3.858849 9 O s
214 -2.798400 8 N px 216 1.916053 8 N pz
126 -1.817975 5 C s 273 -1.498367 10 O py
300 -1.401141 11 O s 215 -1.341567 8 N py
243 -1.307992 9 O px 156 1.131965 6 C px
Vector 340 Occ=0.000000D+00 E= 7.254400D+00
MO Center= 2.1D-01, 4.5D-01, -3.6D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 -4.477813 11 O s 10 4.271057 1 O s
68 -3.884289 3 C s 97 3.836209 4 C s
155 3.679742 6 C s 184 -3.571585 7 C s
39 2.393947 2 C s 35 -2.230371 2 C s
122 2.074679 5 C s 126 -2.079080 5 C s
Vector 341 Occ=0.000000D+00 E= 7.277523D+00
MO Center= 1.3D+00, -1.5D+00, -1.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.413760 11 O s 127 -3.787991 5 C px
97 -3.505374 4 C s 126 3.392859 5 C s
184 3.322735 7 C s 157 -3.147299 6 C py
217 -3.020298 8 N s 271 -2.906271 10 O s
242 -2.648353 9 O s 215 -2.433273 8 N py
Vector 342 Occ=0.000000D+00 E= 7.357964D+00
MO Center= -1.8D+00, 7.0D-01, 2.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.170267 1 O px 40 1.927906 2 C px
68 -1.885290 3 C s 127 -1.813814 5 C px
53 -1.685200 2 C dxx 10 1.549086 1 O s
43 -1.517203 2 C s 101 1.473481 4 C s
14 1.415176 1 O s 97 -1.402078 4 C s
Vector 343 Occ=0.000000D+00 E= 7.375807D+00
MO Center= 1.0D+00, 5.7D-01, -1.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.246074 4 C s 68 -2.537744 3 C s
72 -2.525900 3 C s 127 2.256690 5 C px
130 2.133690 5 C s 43 -2.109534 2 C s
102 -2.080279 4 C px 301 2.083334 11 O px
184 -1.996375 7 C s 73 -1.790207 3 C px
Vector 344 Occ=0.000000D+00 E= 8.475517D+00
MO Center= -4.9D-01, 1.1D+00, 7.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.840723 3 C s 39 3.378327 2 C s
93 3.299123 4 C s 180 2.933664 7 C s
122 2.646662 5 C s 35 2.451406 2 C s
217 -2.452649 8 N s 97 2.397861 4 C s
126 2.381444 5 C s 155 2.366094 6 C s
Vector 345 Occ=0.000000D+00 E= 8.582486D+00
MO Center= -4.3D-01, 7.8D-01, 7.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.191887 2 C s 126 -4.063379 5 C s
93 -3.522716 4 C s 180 3.504023 7 C s
35 3.340031 2 C s 122 -3.222683 5 C s
52 -1.755767 2 C dzz 47 -1.744591 2 C dxx
140 1.751552 5 C dxx 50 -1.723607 2 C dyy
Vector 346 Occ=0.000000D+00 E= 8.588609D+00
MO Center= -2.9D-01, 5.6D-01, 4.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.086223 6 C s 155 3.904984 6 C s
64 -3.574569 3 C s 217 -2.922477 8 N s
180 2.839557 7 C s 68 -2.672752 3 C s
122 2.195180 5 C s 168 -2.004945 6 C dzz
163 -1.981315 6 C dxx 166 -1.982967 6 C dyy
Vector 347 Occ=0.000000D+00 E= 8.788261D+00
MO Center= -4.2D-01, 7.4D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.400937 5 C s 39 5.613926 2 C s
155 -4.551660 6 C s 68 -3.597361 3 C s
35 3.177471 2 C s 122 2.905696 5 C s
151 -2.273416 6 C s 97 -2.205670 4 C s
53 -2.179609 2 C dxx 64 -2.117896 3 C s
Vector 348 Occ=0.000000D+00 E= 8.805929D+00
MO Center= -4.1D-01, 8.6D-01, 7.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.683332 4 C s 184 5.355605 7 C s
68 -4.552689 3 C s 155 -4.076656 6 C s
180 3.133967 7 C s 93 3.091155 4 C s
43 2.624797 2 C s 64 -2.512294 3 C s
101 -2.358775 4 C s 151 -2.334373 6 C s
Vector 349 Occ=0.000000D+00 E= 8.929146D+00
MO Center= -4.6D-01, 6.9D-01, 7.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.714060 7 C s 39 7.547349 2 C s
155 7.519801 6 C s 126 -7.287560 5 C s
97 7.199900 4 C s 68 -7.053109 3 C s
180 -2.214082 7 C s 151 1.963636 6 C s
93 1.884055 4 C s 64 -1.851411 3 C s
Vector 350 Occ=0.000000D+00 E= 1.258623D+01
MO Center= 9.2D-01, -1.7D+00, -1.5D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.948705 8 N s 209 6.850203 8 N s
226 -3.236677 8 N dzz 221 -3.217444 8 N dxx
224 -3.229066 8 N dyy 227 -2.650139 8 N dxx
230 -2.622773 8 N dyy 232 -2.608158 8 N dzz
205 -1.849412 8 N s 217 -1.246350 8 N s
Vector 351 Occ=0.000000D+00 E= 1.759825D+01
MO Center= -2.0D+00, 1.2D-01, 2.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.557133 1 O s 10 5.823148 1 O s
18 -2.859623 1 O dxx 21 -2.846119 1 O dyy
23 -2.858205 1 O dzz 14 -2.594853 1 O s
267 -2.532319 10 O s 24 -2.411868 1 O dxx
29 -2.408894 1 O dzz 27 -2.387192 1 O dyy
Vector 352 Occ=0.000000D+00 E= 1.763323D+01
MO Center= 2.3D-01, -1.2D+00, -8.6D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.624331 8 N s 238 4.553815 9 O s
242 4.333881 9 O s 267 4.097966 10 O s
6 3.836053 1 O s 271 3.808952 10 O s
10 3.523913 1 O s 246 -3.507568 9 O s
72 3.459186 3 C s 275 -3.000836 10 O s
Vector 353 Occ=0.000000D+00 E= 1.765937D+01
MO Center= 2.1D+00, 2.7D-01, -2.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 6.902194 11 O s 300 6.713768 11 O s
217 4.263702 8 N s 126 3.621477 5 C s
155 -3.172300 6 C s 308 -3.054311 11 O dxx
313 -3.048690 11 O dzz 311 -3.028709 11 O dyy
97 -2.747439 4 C s 314 -2.611233 11 O dxx
Vector 354 Occ=0.000000D+00 E= 1.783027D+01
MO Center= 1.2D+00, -2.2D+00, -2.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.653672 9 O s 275 -6.628623 10 O s
242 -5.799750 9 O s 271 5.784358 10 O s
238 -5.247202 9 O s 267 5.215421 10 O s
218 -3.691127 8 N px 220 2.696046 8 N pz
250 2.356236 9 O dxx 253 2.348887 9 O dyy
Vector 355 Occ=0.000000D+00 E= 3.454954D+01
MO Center= -4.4D-01, 1.1D+00, 7.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.560033 4 C s 39 4.105756 2 C s
64 3.454792 3 C s 155 3.435247 6 C s
93 3.307569 4 C s 180 2.906714 7 C s
101 -2.816306 4 C s 43 2.672315 2 C s
217 -2.601343 8 N s 89 -2.521349 4 C s
Vector 356 Occ=0.000000D+00 E= 3.548478D+01
MO Center= -8.7D-01, 1.2D+00, 1.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.812819 3 C s 184 -5.589601 7 C s
97 -4.841125 4 C s 64 4.029327 3 C s
155 3.553378 6 C s 60 -3.351989 3 C s
43 -2.938137 2 C s 180 -2.821787 7 C s
85 -2.807665 3 C dyy 176 2.505031 7 C s
Vector 357 Occ=0.000000D+00 E= 3.564015D+01
MO Center= -7.2D-01, 1.2D+00, 1.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.990479 2 C s 97 -4.261568 4 C s
126 4.102233 5 C s 35 3.609089 2 C s
93 -3.290894 4 C s 31 -3.149985 2 C s
68 -2.996168 3 C s 53 -2.634680 2 C dxx
89 2.539768 4 C s 184 -2.309761 7 C s
Vector 358 Occ=0.000000D+00 E= 3.571450D+01
MO Center= 1.2D-01, 4.2D-01, -8.8D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.568314 5 C s 155 -5.383252 6 C s
180 -4.132244 7 C s 122 3.561241 5 C s
118 -3.083843 5 C s 93 2.790531 4 C s
176 2.605550 7 C s 143 -2.497681 5 C dyy
140 -2.437024 5 C dxx 145 -2.106721 5 C dzz
Vector 359 Occ=0.000000D+00 E= 3.588345D+01
MO Center= -2.5D-01, 2.1D-01, 3.6D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.301822 6 C s 39 -4.533287 2 C s
151 4.544774 6 C s 35 -3.337256 2 C s
147 -3.348886 6 C s 122 2.977664 5 C s
217 -2.893730 8 N s 172 -2.643910 6 C dyy
31 2.449416 2 C s 169 -2.186044 6 C dxx
Vector 360 Occ=0.000000D+00 E= 3.629617D+01
MO Center= -3.3D-01, 5.4D-01, 5.3D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.707272 6 C s 126 4.461940 5 C s
184 4.470185 7 C s 39 -3.731430 2 C s
97 -3.377639 4 C s 180 3.303778 7 C s
151 -3.164344 6 C s 122 2.921030 5 C s
68 2.850955 3 C s 93 -2.786138 4 C s
Vector 361 Occ=0.000000D+00 E= 5.061021D+01
MO Center= 9.2D-01, -1.7D+00, -1.5D-01, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.905773 8 N s 209 5.543713 8 N s
205 -4.501855 8 N s 230 -2.745984 8 N dyy
227 -2.715944 8 N dxx 232 -2.680477 8 N dzz
204 2.647920 8 N s 226 -2.655989 8 N dzz
221 -2.627627 8 N dxx 224 -2.631792 8 N dyy
Vector 362 Occ=0.000000D+00 E= 6.698083D+01
MO Center= 1.7D-01, -1.6D+00, -2.4D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.535336 8 N s 271 4.478123 10 O s
242 4.237872 9 O s 275 -3.680868 10 O s
246 -3.599893 9 O s 267 3.352917 10 O s
10 -3.221204 1 O s 238 3.108879 9 O s
72 2.905303 3 C s 263 -2.794632 10 O s
Vector 363 Occ=0.000000D+00 E= 6.713330D+01
MO Center= -1.8D+00, 3.3D-02, 2.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.853265 1 O s 217 4.882143 8 N s
6 4.451338 1 O s 2 -3.688351 1 O s
72 3.035761 3 C s 242 2.834759 9 O s
14 -2.814949 1 O s 246 -2.801804 9 O s
39 2.576984 2 C s 43 2.551827 2 C s
Vector 364 Occ=0.000000D+00 E= 6.736197D+01
MO Center= 2.0D+00, 7.5D-01, -2.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.455709 11 O s 296 5.028409 11 O s
126 4.539882 5 C s 292 -4.253026 11 O s
155 -3.993145 6 C s 97 -3.778475 4 C s
127 -3.187307 5 C px 68 3.115696 3 C s
184 2.922079 7 C s 304 -2.860363 11 O s
Vector 365 Occ=0.000000D+00 E= 6.773752D+01
MO Center= 1.1D+00, -2.3D+00, -1.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -7.579551 10 O s 246 7.452903 9 O s
271 6.074691 10 O s 242 -5.995098 9 O s
218 -4.215985 8 N px 267 3.657920 10 O s
238 -3.608188 9 O s 263 -3.141485 10 O s
234 3.099518 9 O s 220 3.083079 8 N pz
center of mass
--------------
x = 0.04145090 y = -0.10300545 z = -0.00557865
moments of inertia (a.u.)
------------------
1380.034591916982 452.576078553185 262.519740983827
452.576078553185 1615.406945548697 -54.760455487045
262.519740983827 -54.760455487045 2854.311926068036
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 -0.714882 -0.416563 -0.416563 0.118243
1 0 1 0 2.652809 1.661795 1.661795 -0.670781
1 0 0 1 0.163647 -0.010380 -0.010380 0.184407
2 2 0 0 -44.122376 -431.026839 -431.026839 817.931302
2 1 1 0 2.280684 115.704462 115.704462 -229.128240
2 1 0 1 0.871491 69.012579 69.012579 -137.153668
2 0 2 0 -43.949242 -371.579598 -371.579598 699.209954
2 0 1 1 0.438612 -13.942050 -13.942050 28.322712
2 0 0 2 -48.466195 -42.269791 -42.269791 36.073387
Line search:
step= 1.00 grad=-1.5D-07 hess= 2.2D-07 energy= -586.756001 mode=accept
new step= 1.00 predicted energy= -586.756001
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 14
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -3.17045412 0.72384874 0.44443641
2 C 6.0000 -1.81155600 0.78435270 0.26111707
3 C 6.0000 -1.10239810 1.99001321 0.16773807
4 C 6.0000 0.27649353 1.97886705 -0.01988783
5 C 6.0000 0.99547609 0.77992616 -0.13570757
6 C 6.0000 0.26270089 -0.42230087 -0.04027622
7 C 6.0000 -1.11769104 -0.41876629 0.16879131
8 N 7.0000 0.91520125 -1.74013378 -0.14852067
9 O 8.0000 1.96426531 -1.81246798 -0.79481823
10 O 8.0000 0.35130257 -2.69531096 0.40394619
11 O 8.0000 2.34787495 0.76671230 -0.29508380
12 H 1.0000 -3.52390358 1.62654224 0.49172744
13 H 1.0000 -1.62732360 2.94457462 0.24466453
14 H 1.0000 0.81858940 2.92530834 -0.07891264
15 H 1.0000 -1.63758719 -1.37024599 0.25731246
16 H 1.0000 2.66432584 1.68498650 -0.25605653
Atomic Mass
-----------
O 15.994910
C 12.000000
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 596.7889500131
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.1182430864 -0.6707812476 0.1844073252
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 369
number of shells: 151
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 18.0 434
C 0.70 49 15.0 434
N 0.65 49 16.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 764
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.73660E-07
Largest S eigenvalue : 8.23439E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
6.74D-07 1.74D-06 6.03D-06 8.23D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Time after variat. SCF: 4914.9
Time prior to 1st pass: 4914.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250574
Stack Space remaining (MW): 62.26 62256852
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -586.7560010601 -1.18D+03 2.02D-05 5.12D-06 4942.0
d= 0,ls=0.0,diis 2 -586.7559895909 1.15D-05 1.67D-05 1.20D-04 4969.3
d= 0,ls=0.0,diis 3 -586.7560015686 -1.20D-05 2.61D-07 2.15D-08 4996.7
d= 0,ls=0.0,diis 4 -586.7560015703 -1.75D-09 6.62D-08 5.67D-09 5023.8
Total DFT energy = -586.756001570314
One electron energy = -1984.774067348054
Coulomb energy = 876.180501780288
Exchange-Corr. energy = -74.951386015637
Nuclear repulsion energy = 596.788950013089
Numeric. integr. density = 79.999992481328
Total iterative time = 108.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.881141D+01
MO Center= 2.3D+00, 7.7D-01, -3.0D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.553295 11 O s 292 0.461799 11 O s
300 0.047609 11 O s 126 0.029648 5 C s
155 -0.026640 6 C s
Vector 2 Occ=2.000000D+00 E=-1.880715D+01
MO Center= -3.2D+00, 7.2D-01, 4.4D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.553288 1 O s 2 0.461856 1 O s
10 0.043438 1 O s
Vector 3 Occ=2.000000D+00 E=-1.878124D+01
MO Center= 2.0D+00, -1.8D+00, -7.9D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.553241 9 O s 234 0.461876 9 O s
246 -0.056277 9 O s 242 0.048609 9 O s
217 0.038781 8 N s
Vector 4 Occ=2.000000D+00 E=-1.878047D+01
MO Center= 3.5D-01, -2.7D+00, 4.0D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.553245 10 O s 263 0.461874 10 O s
275 -0.055571 10 O s 271 0.048399 10 O s
217 0.038261 8 N s 72 0.032204 3 C s
Vector 5 Occ=2.000000D+00 E=-1.420900D+01
MO Center= 9.2D-01, -1.7D+00, -1.5D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.559856 8 N s 205 0.455966 8 N s
213 0.054392 8 N s 209 0.027171 8 N s
Vector 6 Occ=2.000000D+00 E=-9.985053D+00
MO Center= 1.0D+00, 7.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565885 5 C s 118 0.450591 5 C s
126 0.056681 5 C s 122 0.041001 5 C s
Vector 7 Occ=2.000000D+00 E=-9.974093D+00
MO Center= -1.8D+00, 7.8D-01, 2.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565873 2 C s 31 0.450624 2 C s
39 0.070959 2 C s 35 0.037224 2 C s
53 -0.025402 2 C dxx
Vector 8 Occ=2.000000D+00 E=-9.959843D+00
MO Center= 2.6D-01, -4.2D-01, -4.0D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565846 6 C s 147 0.450452 6 C s
155 0.061870 6 C s 151 0.037792 6 C s
217 -0.030445 8 N s 172 -0.025769 6 C dyy
Vector 9 Occ=2.000000D+00 E=-9.926552D+00
MO Center= -1.1D+00, 2.0D+00, 1.6D-01, r^2= 6.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.560629 3 C s 60 0.446595 3 C s
88 0.076024 4 C s 89 0.060661 4 C s
68 0.043601 3 C s 64 0.043277 3 C s
155 0.028842 6 C s
Vector 10 Occ=2.000000D+00 E=-9.925063D+00
MO Center= 2.5D-01, 2.0D+00, -1.6D-02, r^2= 6.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.560639 4 C s 89 0.446589 4 C s
59 -0.076118 3 C s 60 -0.060531 3 C s
97 0.047496 4 C s 93 0.040708 4 C s
184 0.030592 7 C s
Vector 11 Occ=2.000000D+00 E=-9.917911D+00
MO Center= -1.1D+00, -4.2D-01, 1.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565770 7 C s 176 0.450544 7 C s
180 0.046372 7 C s 101 -0.038251 4 C s
43 0.035486 2 C s 97 0.035494 4 C s
184 0.030986 7 C s
Vector 12 Occ=2.000000D+00 E=-1.127426D+00
MO Center= 1.0D+00, -2.0D+00, -1.8D-01, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.397826 8 N s 238 0.265763 9 O s
267 0.259425 10 O s 242 0.147561 9 O s
271 0.144797 10 O s 213 0.142431 8 N s
205 -0.139155 8 N s 204 -0.093439 8 N s
234 -0.090601 9 O s 217 0.088348 8 N s
Vector 13 Occ=2.000000D+00 E=-1.004972D+00
MO Center= 2.1D+00, 8.8D-01, -2.5D-01, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.498902 11 O s 300 0.335771 11 O s
292 -0.168466 11 O s 126 0.159409 5 C s
122 0.145146 5 C s 155 -0.116912 6 C s
291 -0.110467 11 O s 127 -0.092503 5 C px
97 -0.087359 4 C s 360 0.085829 16 H s
Vector 14 Occ=2.000000D+00 E=-9.973429D-01
MO Center= -2.9D+00, 8.7D-01, 4.1D-01, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.504682 1 O s 10 0.331556 1 O s
2 -0.169974 1 O s 35 0.144986 2 C s
39 0.117633 2 C s 1 -0.111495 1 O s
320 0.087414 12 H s 184 -0.080100 7 C s
36 -0.072667 2 C px 68 -0.068247 3 C s
Vector 15 Occ=2.000000D+00 E=-9.643104D-01
MO Center= 1.1D+00, -2.0D+00, -1.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.355317 9 O s 267 -0.355979 10 O s
271 -0.236861 10 O s 242 0.234284 9 O s
210 0.156469 8 N px 234 -0.119552 9 O s
263 0.119939 10 O s 212 -0.115470 8 N pz
206 0.109453 8 N px 211 0.083084 8 N py
Vector 16 Occ=2.000000D+00 E=-8.151582D-01
MO Center= -2.2D-01, 4.5D-01, 3.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.263695 6 C s 180 0.206683 7 C s
93 0.179574 4 C s 122 0.178000 5 C s
64 0.176869 3 C s 35 0.158683 2 C s
296 -0.105206 11 O s 147 -0.095092 6 C s
6 -0.090588 1 O s 184 0.080597 7 C s
Vector 17 Occ=2.000000D+00 E=-7.430148D-01
MO Center= -4.0D-02, 3.2D-01, 8.4D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.259740 6 C s 64 0.246174 3 C s
93 0.222611 4 C s 211 -0.132537 8 N py
209 -0.128713 8 N s 267 0.123029 10 O s
35 0.119890 2 C s 238 0.115666 9 O s
217 0.113664 8 N s 271 0.097842 10 O s
Vector 18 Occ=2.000000D+00 E=-7.015943D-01
MO Center= -5.8D-01, 6.6D-01, 9.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.266065 2 C s 180 0.254969 7 C s
122 -0.240992 5 C s 93 -0.205286 4 C s
296 0.113979 11 O s 6 -0.110458 1 O s
184 0.101134 7 C s 176 -0.094352 7 C s
31 -0.091460 2 C s 43 -0.084511 2 C s
Vector 19 Occ=2.000000D+00 E=-6.472261D-01
MO Center= 1.3D-02, 2.1D-01, 2.4D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.262713 3 C s 122 -0.217118 5 C s
209 0.216008 8 N s 180 -0.154828 7 C s
267 -0.145573 10 O s 238 -0.141596 9 O s
153 -0.133205 6 C py 213 0.128972 8 N s
271 -0.128615 10 O s 211 0.127538 8 N py
Vector 20 Occ=2.000000D+00 E=-5.985583D-01
MO Center= 2.9D-01, 8.4D-01, -1.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.221314 4 C s 180 0.181739 7 C s
35 -0.173228 2 C s 122 -0.148470 5 C s
97 0.128726 4 C s 297 0.124060 11 O px
298 0.123003 11 O py 124 0.119473 5 C py
152 -0.106462 6 C px 361 0.100481 16 H s
Vector 21 Occ=2.000000D+00 E=-5.740589D-01
MO Center= -1.2D+00, 4.7D-01, 1.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.176938 8 N s 7 0.175389 1 O px
8 -0.137200 1 O py 151 -0.137098 6 C s
35 0.132802 2 C s 11 0.123014 1 O px
321 -0.122678 12 H s 3 0.120194 1 O px
93 0.119065 4 C s 238 -0.119076 9 O s
Vector 22 Occ=2.000000D+00 E=-5.274739D-01
MO Center= 5.6D-01, 5.4D-01, -7.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.226097 3 C s 130 -0.168913 5 C s
102 0.159090 4 C px 297 -0.159269 11 O px
123 0.150669 5 C px 184 0.137256 7 C s
298 -0.137060 11 O py 132 -0.123982 5 C py
180 0.120957 7 C s 209 -0.116755 8 N s
Vector 23 Occ=2.000000D+00 E=-5.080537D-01
MO Center= 1.3D-01, -5.7D-01, 8.5D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -0.201009 10 O s 267 -0.193426 10 O s
209 0.191599 8 N s 242 -0.165534 9 O s
238 -0.163862 9 O s 151 -0.155501 6 C s
297 -0.143138 11 O px 7 -0.140615 1 O px
101 -0.132687 4 C s 180 0.121873 7 C s
Vector 24 Occ=2.000000D+00 E=-4.870664D-01
MO Center= 3.3D-01, -3.3D-01, -8.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.193203 4 C s 212 0.166497 8 N pz
210 0.163900 8 N px 72 0.160457 3 C s
43 -0.141990 2 C s 241 0.129006 9 O pz
124 -0.121018 5 C py 65 0.116577 3 C px
94 -0.114226 4 C px 37 -0.111162 2 C py
Vector 25 Occ=2.000000D+00 E=-4.748875D-01
MO Center= 4.8D-01, -7.5D-01, -8.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.220252 8 N pz 72 0.179526 3 C s
208 0.143745 8 N pz 211 0.143032 8 N py
239 0.141589 9 O px 270 0.136449 10 O pz
216 0.134416 8 N pz 130 -0.126492 5 C s
242 0.117897 9 O s 238 0.116072 9 O s
Vector 26 Occ=2.000000D+00 E=-4.638918D-01
MO Center= -3.1D-01, -5.5D-01, 1.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 0.193937 10 O s 267 0.174079 10 O s
211 0.142628 8 N py 212 -0.137747 8 N pz
269 -0.123725 10 O py 36 0.116530 2 C px
7 -0.113139 1 O px 331 -0.113505 13 H s
268 -0.108873 10 O px 43 0.103545 2 C s
Vector 27 Occ=2.000000D+00 E=-4.523373D-01
MO Center= 6.0D-01, -9.3D-01, -1.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -0.215803 9 O s 210 0.204378 8 N px
238 -0.178490 9 O s 271 0.172130 10 O s
239 -0.150227 9 O px 269 -0.146414 10 O py
267 0.140583 10 O s 206 0.133325 8 N px
241 0.129086 9 O pz 65 -0.109838 3 C px
Vector 28 Occ=2.000000D+00 E=-4.186181D-01
MO Center= -2.1D-01, 1.1D+00, 5.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.209086 4 C py 341 0.191939 14 H s
91 0.146299 4 C py 340 0.144756 14 H s
182 0.142923 7 C py 351 -0.134471 15 H s
64 -0.115218 3 C s 122 -0.114214 5 C s
35 0.110998 2 C s 151 0.110866 6 C s
Vector 29 Occ=2.000000D+00 E=-4.036438D-01
MO Center= -5.1D-01, 5.1D-01, 5.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.180369 7 C px 152 0.165668 6 C px
177 -0.129189 7 C px 37 -0.123544 2 C py
331 0.120371 13 H s 7 -0.116289 1 O px
148 0.115925 6 C px 66 0.114064 3 C py
65 -0.097085 3 C px 122 0.094699 5 C s
Vector 30 Occ=2.000000D+00 E=-3.994363D-01
MO Center= -1.6D-01, 6.9D-01, 3.1D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.172799 5 C pz 299 0.172797 11 O pz
38 0.154739 2 C pz 9 0.147167 1 O pz
303 0.144933 11 O pz 13 0.124524 1 O pz
295 0.117405 11 O pz 96 0.114429 4 C pz
67 0.109965 3 C pz 121 0.109836 5 C pz
Vector 31 Occ=2.000000D+00 E=-3.871813D-01
MO Center= -7.8D-01, 3.8D-01, 1.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.189505 1 O py 10 -0.170305 1 O s
351 0.154817 15 H s 297 0.144310 11 O px
12 0.140276 1 O py 6 -0.134471 1 O s
298 -0.134908 11 O py 4 0.132262 1 O py
182 -0.129155 7 C py 186 -0.129285 7 C py
Vector 32 Occ=2.000000D+00 E=-3.713883D-01
MO Center= -5.8D-01, 7.7D-01, 9.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.238870 1 O pz 299 -0.229105 11 O pz
13 0.205349 1 O pz 303 -0.195207 11 O pz
38 0.171864 2 C pz 5 0.162711 1 O pz
295 -0.155980 11 O pz 125 -0.150265 5 C pz
34 0.110830 2 C pz 121 -0.097379 5 C pz
Vector 33 Occ=2.000000D+00 E=-3.464053D-01
MO Center= 5.5D-01, 9.3D-01, -5.8D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 0.231393 11 O py 101 -0.191730 4 C s
300 -0.177221 11 O s 302 0.176008 11 O py
72 -0.160527 3 C s 294 0.160966 11 O py
297 -0.158965 11 O px 94 -0.153022 4 C px
8 0.144970 1 O py 65 0.145533 3 C px
Vector 34 Occ=2.000000D+00 E=-3.379422D-01
MO Center= -1.4D+00, 8.4D-01, 2.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.185204 1 O py 72 -0.175234 3 C s
37 -0.169480 2 C py 10 -0.159160 1 O s
41 -0.155140 2 C py 66 0.155554 3 C py
12 0.143712 1 O py 182 0.136678 7 C py
4 0.129651 1 O py 130 0.128400 5 C s
Vector 35 Occ=2.000000D+00 E=-2.985315D-01
MO Center= -3.7D-01, 6.7D-01, 5.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.243485 1 O pz 299 0.240783 11 O pz
13 0.215956 1 O pz 303 0.212355 11 O pz
5 0.166089 1 O pz 295 0.164113 11 O pz
154 -0.135428 6 C pz 96 -0.120447 4 C pz
183 -0.118878 7 C pz 67 -0.117352 3 C pz
Vector 36 Occ=2.000000D+00 E=-2.752573D-01
MO Center= 1.1D+00, -2.1D+00, -2.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.305667 3 C s 241 0.264022 9 O pz
270 -0.261797 10 O pz 130 -0.246182 5 C s
217 0.237056 8 N s 245 0.230343 9 O pz
274 -0.229739 10 O pz 237 0.180368 9 O pz
266 -0.179244 10 O pz 239 0.174947 9 O px
Vector 37 Occ=2.000000D+00 E=-2.695561D-01
MO Center= -1.9D-01, 1.1D-01, 1.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.189509 3 C pz 154 -0.188730 6 C pz
96 0.185228 4 C pz 268 0.183346 10 O px
272 0.163520 10 O px 183 -0.157045 7 C pz
71 0.147265 3 C pz 158 -0.147338 6 C pz
100 0.144823 4 C pz 264 0.127305 10 O px
Vector 38 Occ=2.000000D+00 E=-2.589674D-01
MO Center= 9.7D-01, -1.8D+00, -1.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.264237 9 O py 269 0.239288 10 O py
244 0.237733 9 O py 273 0.206921 10 O py
217 -0.196379 8 N s 236 0.184823 9 O py
265 0.169324 10 O py 268 -0.125564 10 O px
272 -0.123067 10 O px 153 0.120301 6 C py
Vector 39 Occ=2.000000D+00 E=-2.378456D-01
MO Center= 1.0D+00, -1.8D+00, -2.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.309389 9 O py 244 0.283942 9 O py
268 0.219031 10 O px 236 0.212954 9 O py
272 0.190763 10 O px 264 0.152476 10 O px
270 -0.149094 10 O pz 273 -0.130924 10 O py
274 -0.126977 10 O pz 269 -0.121546 10 O py
Vector 40 Occ=2.000000D+00 E=-2.106214D-01
MO Center= -4.6D-01, 7.0D-01, 6.8D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.206028 1 O pz 299 -0.195641 11 O pz
13 0.193872 1 O pz 38 -0.184158 2 C pz
303 -0.184453 11 O pz 125 0.179971 5 C pz
42 -0.166207 2 C pz 129 0.162837 5 C pz
5 0.140881 1 O pz 183 -0.138975 7 C pz
Vector 41 Occ=0.000000D+00 E=-1.212168D-01
MO Center= 6.0D-01, -1.1D+00, -1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.311244 3 C s 216 -0.255048 8 N pz
212 -0.240334 8 N pz 130 -0.207424 5 C s
245 0.205231 9 O pz 274 0.197008 10 O pz
241 0.194852 9 O pz 270 0.184450 10 O pz
71 -0.166934 3 C pz 214 -0.162331 8 N px
Vector 42 Occ=0.000000D+00 E=-6.300489D-02
MO Center= -5.5D-02, 5.5D-01, 1.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.445375 4 C pz 100 0.330624 4 C pz
162 -0.325833 6 C pz 191 0.315109 7 C pz
75 -0.295698 3 C pz 187 0.279232 7 C pz
96 0.238603 4 C pz 220 0.228069 8 N pz
246 0.207300 9 O s 71 -0.203499 3 C pz
Vector 43 Occ=0.000000D+00 E=-4.099568D-02
MO Center= -3.1D-01, 1.8D+00, 2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.792484 2 C s 343 -0.791426 14 H s
333 -0.776658 13 H s 217 0.628047 8 N s
74 0.537142 3 C py 161 0.500287 6 C py
101 -0.459294 4 C s 103 0.453394 4 C py
45 0.445871 2 C py 188 0.414590 7 C s
Vector 44 Occ=0.000000D+00 E=-3.928924D-02
MO Center= -1.2D+00, 1.6D+00, -1.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.058197 2 C s 333 -0.932532 13 H s
343 -0.734018 14 H s 74 0.696980 3 C py
72 0.672250 3 C s 102 0.630277 4 C px
101 -0.490645 4 C s 161 0.479839 6 C py
323 -0.455423 12 H s 45 0.391653 2 C py
Vector 45 Occ=0.000000D+00 E=-3.467929D-02
MO Center= 1.1D-01, 2.3D+00, 8.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -1.693104 4 C s 43 1.663631 2 C s
72 1.355023 3 C s 103 -1.187428 4 C py
343 1.119794 14 H s 130 -1.095452 5 C s
74 0.986677 3 C py 73 0.957589 3 C px
102 0.837466 4 C px 333 -0.699381 13 H s
Vector 46 Occ=0.000000D+00 E=-9.161665D-03
MO Center= -3.3D-01, 2.7D+00, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.503043 4 C s 72 2.426286 3 C s
333 -1.770970 13 H s 343 -1.664700 14 H s
217 -1.093820 8 N s 43 -1.004050 2 C s
73 -0.941107 3 C px 323 0.849373 12 H s
102 0.799267 4 C px 363 0.794064 16 H s
Vector 47 Occ=0.000000D+00 E= 8.555977D-03
MO Center= -1.1D+00, -1.0D+00, 1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 3.564337 15 H s 43 -3.224069 2 C s
102 -3.178179 4 C px 190 3.043758 7 C py
101 2.900034 4 C s 161 -2.805974 6 C py
217 -2.565341 8 N s 132 2.129649 5 C py
45 -1.803540 2 C py 189 1.806624 7 C px
Vector 48 Occ=0.000000D+00 E= 2.168138D-02
MO Center= -9.3D-01, 5.9D-01, 1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.907277 3 C s 130 -4.178734 5 C s
333 -3.623029 13 H s 217 3.484872 8 N s
102 3.083109 4 C px 74 2.768855 3 C py
353 2.598730 15 H s 132 -2.198034 5 C py
159 -2.176691 6 C s 188 -1.855914 7 C s
Vector 49 Occ=0.000000D+00 E= 3.378403D-02
MO Center= -2.9D-01, 2.1D+00, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.917900 14 H s 103 -4.616585 4 C py
333 -3.872732 13 H s 72 3.328766 3 C s
101 -3.330260 4 C s 74 3.054117 3 C py
43 2.813414 2 C s 130 -1.970942 5 C s
363 -1.705176 16 H s 73 1.667228 3 C px
Vector 50 Occ=0.000000D+00 E= 3.818564D-02
MO Center= -5.2D-01, 1.6D+00, 3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 1.199105 9 O s 72 1.044236 3 C s
162 -0.968318 6 C pz 218 -0.859663 8 N px
220 0.833508 8 N pz 343 0.789800 14 H s
275 -0.765397 10 O s 43 0.757061 2 C s
133 0.754962 5 C pz 75 0.672300 3 C pz
Vector 51 Occ=0.000000D+00 E= 5.577136D-02
MO Center= -2.2D-01, 8.8D-01, 3.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.748367 3 C s 130 -3.386120 5 C s
159 -2.501192 6 C s 217 2.044119 8 N s
160 -2.031155 6 C px 101 2.003315 4 C s
132 -1.942008 5 C py 44 -1.775467 2 C px
188 -1.734319 7 C s 104 -1.606755 4 C pz
Vector 52 Occ=0.000000D+00 E= 5.796272D-02
MO Center= -3.0D-01, -2.4D-01, -2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.685948 3 C s 130 -6.181632 5 C s
159 -3.932448 6 C s 102 3.780929 4 C px
132 -3.659289 5 C py 44 -3.400905 2 C px
161 3.285227 6 C py 73 3.257038 3 C px
160 -3.009530 6 C px 333 2.866985 13 H s
Vector 53 Occ=0.000000D+00 E= 6.162502D-02
MO Center= -8.2D-01, 2.1D+00, 2.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.336919 2 C s 323 -2.063928 12 H s
130 2.033512 5 C s 102 2.017298 4 C px
343 -2.012238 14 H s 188 1.903269 7 C s
45 1.867927 2 C py 73 -1.848005 3 C px
159 1.848261 6 C s 333 -1.686501 13 H s
Vector 54 Occ=0.000000D+00 E= 6.901391D-02
MO Center= 6.5D-01, 1.1D+00, -6.0D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.911851 4 C s 43 -4.776100 2 C s
44 -3.971382 2 C px 74 -3.545029 3 C py
102 -3.414654 4 C px 363 3.256791 16 H s
353 -2.915876 15 H s 73 -2.895548 3 C px
190 -2.680133 7 C py 323 -2.520389 12 H s
Vector 55 Occ=0.000000D+00 E= 7.166401D-02
MO Center= -3.4D-01, 4.6D-01, 1.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.560108 3 C s 102 1.575826 4 C px
132 -1.478973 5 C py 130 -1.407046 5 C s
75 -1.196776 3 C pz 101 0.822510 4 C s
343 -0.821885 14 H s 133 0.797158 5 C pz
161 0.770230 6 C py 159 -0.696713 6 C s
Vector 56 Occ=0.000000D+00 E= 8.088116D-02
MO Center= -9.4D-01, 1.5D+00, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.161597 3 C s 102 9.257441 4 C px
130 -8.578730 5 C s 132 -6.360585 5 C py
73 6.241621 3 C px 43 5.734547 2 C s
343 -5.364305 14 H s 159 -3.605383 6 C s
323 2.223530 12 H s 161 2.077552 6 C py
Vector 57 Occ=0.000000D+00 E= 9.246352D-02
MO Center= -9.1D-01, 2.4D+00, 6.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 -6.188173 13 H s 101 5.934994 4 C s
73 -4.769322 3 C px 161 4.384755 6 C py
43 -4.170813 2 C s 74 3.368806 3 C py
130 3.273558 5 C s 217 3.268272 8 N s
103 2.891547 4 C py 45 -2.446389 2 C py
Vector 58 Occ=0.000000D+00 E= 9.447827D-02
MO Center= -2.5D-01, 7.4D-01, 3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.983409 2 C s 102 9.835239 4 C px
101 -9.325504 4 C s 72 8.776079 3 C s
73 8.478442 3 C px 130 -7.707300 5 C s
132 -5.144559 5 C py 343 -4.486386 14 H s
74 3.534383 3 C py 45 3.150189 2 C py
Vector 59 Occ=0.000000D+00 E= 9.822538D-02
MO Center= -6.7D-01, 7.2D-01, -1.8D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.741289 2 C pz 217 2.462475 8 N s
43 -2.086869 2 C s 133 -2.077058 5 C pz
191 -1.843613 7 C pz 162 1.814185 6 C pz
72 -1.768908 3 C s 101 1.741870 4 C s
102 -1.672906 4 C px 74 -1.527091 3 C py
Vector 60 Occ=0.000000D+00 E= 1.030563D-01
MO Center= 3.4D-01, 8.4D-01, -1.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.133315 4 C s 217 8.141039 8 N s
131 6.354230 5 C px 72 6.265547 3 C s
43 -5.272089 2 C s 74 -5.282035 3 C py
44 -5.233668 2 C px 159 -5.077916 6 C s
333 4.597331 13 H s 130 -4.491366 5 C s
Vector 61 Occ=0.000000D+00 E= 1.069262D-01
MO Center= -4.3D-01, -3.4D-02, 3.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.426485 3 C s 101 9.031849 4 C s
130 -7.615631 5 C s 132 -6.436034 5 C py
43 -5.201553 2 C s 45 -5.067118 2 C py
159 -4.907481 6 C s 103 -4.341248 4 C py
74 -4.174279 3 C py 333 3.899054 13 H s
Vector 62 Occ=0.000000D+00 E= 1.136687D-01
MO Center= -2.7D-02, 5.1D-01, -1.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.725655 3 C s 101 5.003524 4 C s
43 -4.121954 2 C s 130 -3.909721 5 C s
45 -3.839431 2 C py 133 -3.430795 5 C pz
132 -2.446951 5 C py 103 -2.217348 4 C py
104 2.200025 4 C pz 73 -2.128733 3 C px
Vector 63 Occ=0.000000D+00 E= 1.152933D-01
MO Center= -4.1D-01, 4.6D-01, 9.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.150198 2 C s 162 3.133867 6 C pz
101 -2.821354 4 C s 75 2.770517 3 C pz
73 2.476574 3 C px 104 -2.197627 4 C pz
46 -2.137212 2 C pz 102 1.966592 4 C px
45 1.738475 2 C py 130 -1.523088 5 C s
Vector 64 Occ=0.000000D+00 E= 1.205977D-01
MO Center= -7.5D-01, 1.1D+00, 8.3D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.207938 3 C s 101 16.866567 4 C s
43 -14.971790 2 C s 45 -10.845033 2 C py
103 -10.886536 4 C py 130 -9.895077 5 C s
343 7.838396 14 H s 188 -7.530068 7 C s
73 -7.161072 3 C px 159 -6.990976 6 C s
Vector 65 Occ=0.000000D+00 E= 1.232893D-01
MO Center= -1.2D+00, -1.5D-01, 1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -24.021505 4 C s 43 23.341251 2 C s
73 12.504072 3 C px 45 11.135338 2 C py
190 -8.236122 7 C py 74 8.129314 3 C py
353 -8.034783 15 H s 217 7.132342 8 N s
188 6.292634 7 C s 102 6.144909 4 C px
Vector 66 Occ=0.000000D+00 E= 1.308430D-01
MO Center= 6.8D-02, 8.0D-01, -4.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.035585 4 C s 72 17.118141 3 C s
130 -12.026661 5 C s 43 -11.905750 2 C s
132 -11.366215 5 C py 159 -8.444357 6 C s
74 -7.588870 3 C py 188 -5.823996 7 C s
102 5.664539 4 C px 45 -4.263372 2 C py
Vector 67 Occ=0.000000D+00 E= 1.431607D-01
MO Center= 1.9D-01, 3.0D-01, 1.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.648773 3 C s 102 14.265461 4 C px
130 -11.142656 5 C s 132 -10.075531 5 C py
131 -8.587942 5 C px 343 -7.895047 14 H s
189 -5.441884 7 C px 353 -5.159406 15 H s
190 -4.866655 7 C py 73 4.212897 3 C px
Vector 68 Occ=0.000000D+00 E= 1.479211D-01
MO Center= 4.6D-02, 2.2D-01, 1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.715533 3 C s 132 -9.813067 5 C py
130 -8.820900 5 C s 162 -8.083778 6 C pz
101 7.044813 4 C s 275 -6.331004 10 O s
159 -5.658133 6 C s 246 5.605041 9 O s
191 5.139734 7 C pz 220 5.106808 8 N pz
Vector 69 Occ=0.000000D+00 E= 1.589185D-01
MO Center= -1.8D-01, 7.0D-02, 6.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.752582 3 C s 130 -16.448602 5 C s
132 -13.726937 5 C py 102 12.860841 4 C px
159 -8.887038 6 C s 73 5.597400 3 C px
75 -5.330934 3 C pz 188 -5.336476 7 C s
46 5.217795 2 C pz 133 -4.967491 5 C pz
Vector 70 Occ=0.000000D+00 E= 1.647152D-01
MO Center= -3.3D-01, 4.9D-01, -8.4D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 35.273168 3 C s 130 -24.618883 5 C s
102 18.830817 4 C px 132 -17.293114 5 C py
159 -12.871514 6 C s 217 10.716986 8 N s
103 -7.757400 4 C py 188 -7.232484 7 C s
101 6.894987 4 C s 161 6.667510 6 C py
Vector 71 Occ=0.000000D+00 E= 1.689876D-01
MO Center= -3.8D-01, 3.4D-01, -1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.846154 3 C s 130 -23.637767 5 C s
102 17.100312 4 C px 132 -16.067262 5 C py
159 -12.624517 6 C s 73 12.390643 3 C px
44 -9.742567 2 C px 160 -9.697980 6 C px
217 7.965228 8 N s 103 -7.739510 4 C py
Vector 72 Occ=0.000000D+00 E= 1.726702D-01
MO Center= -9.9D-02, -1.7D-01, -1.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.594775 3 C s 43 22.272176 2 C s
73 19.311824 3 C px 130 -18.689139 5 C s
101 -16.033525 4 C s 102 15.719098 4 C px
217 -14.658901 8 N s 103 -9.710926 4 C py
132 -8.775059 5 C py 45 7.714004 2 C py
Vector 73 Occ=0.000000D+00 E= 1.791479D-01
MO Center= -7.9D-01, 7.3D-01, 4.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.612326 3 C s 130 -22.637924 5 C s
101 18.418705 4 C s 132 -16.373080 5 C py
159 -14.010115 6 C s 102 10.795534 4 C px
188 -10.841703 7 C s 43 -10.285231 2 C s
44 -10.324725 2 C px 217 9.456399 8 N s
Vector 74 Occ=0.000000D+00 E= 1.850654D-01
MO Center= -1.5D-01, 4.9D-01, -7.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.125670 4 C s 43 -15.789478 2 C s
73 -14.502576 3 C px 217 -11.896829 8 N s
130 10.982136 5 C s 72 -8.995821 3 C s
102 -8.071266 4 C px 161 -8.093398 6 C py
160 6.797507 6 C px 132 6.552105 5 C py
Vector 75 Occ=0.000000D+00 E= 1.867517D-01
MO Center= -4.3D-02, 3.0D-01, 2.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 60.034749 4 C s 43 -49.374355 2 C s
45 -26.214874 2 C py 73 -23.842122 3 C px
72 20.736044 3 C s 74 -15.329028 3 C py
102 -14.133698 4 C px 159 -11.303230 6 C s
188 -11.228128 7 C s 131 10.553132 5 C px
Vector 76 Occ=0.000000D+00 E= 1.981402D-01
MO Center= 1.8D-01, 1.3D-01, -2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.917374 2 C s 217 -10.157939 8 N s
101 -9.226777 4 C s 102 9.204234 4 C px
73 8.095397 3 C px 72 6.697630 3 C s
161 -6.290455 6 C py 130 -5.465878 5 C s
275 4.352206 10 O s 74 4.317759 3 C py
Vector 77 Occ=0.000000D+00 E= 2.074895D-01
MO Center= -2.3D-01, 3.2D-02, 1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.656379 4 C s 43 -16.378869 2 C s
72 12.111499 3 C s 74 -9.239555 3 C py
130 -8.119486 5 C s 45 -8.018733 2 C py
159 -7.094029 6 C s 188 -6.357537 7 C s
132 -5.687248 5 C py 73 -4.899250 3 C px
Vector 78 Occ=0.000000D+00 E= 2.092321D-01
MO Center= 5.5D-01, -2.0D-01, 2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.013721 3 C s 130 -14.980592 5 C s
217 -13.559054 8 N s 102 10.956081 4 C px
132 -10.398905 5 C py 103 -8.918244 4 C py
161 -5.732865 6 C py 159 -5.345095 6 C s
160 4.516422 6 C px 246 4.487335 9 O s
Vector 79 Occ=0.000000D+00 E= 2.183271D-01
MO Center= 1.7D-01, 5.7D-01, 2.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 44.499331 3 C s 130 -32.593565 5 C s
102 26.270814 4 C px 43 17.342017 2 C s
132 -17.159318 5 C py 103 -15.143165 4 C py
73 14.938901 3 C px 159 -13.828914 6 C s
74 12.514088 3 C py 101 -9.226146 4 C s
Vector 80 Occ=0.000000D+00 E= 2.295439D-01
MO Center= -7.2D-01, 3.5D-02, 2.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.596249 4 C s 43 -15.324657 2 C s
72 12.934201 3 C s 132 -10.826052 5 C py
73 -8.757475 3 C px 189 7.835662 7 C px
45 -6.605151 2 C py 44 -5.728694 2 C px
74 -5.718029 3 C py 130 -5.481452 5 C s
Vector 81 Occ=0.000000D+00 E= 2.394468D-01
MO Center= -9.0D-01, 6.4D-01, 2.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 20.195309 4 C px 72 18.992535 3 C s
43 18.501592 2 C s 130 -16.643680 5 C s
73 16.118575 3 C px 132 -12.599520 5 C py
101 -11.480950 4 C s 343 -6.742847 14 H s
217 -6.293737 8 N s 45 5.734501 2 C py
Vector 82 Occ=0.000000D+00 E= 2.478491D-01
MO Center= -6.7D-01, -1.9D-01, -3.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.299997 3 C s 43 17.229507 2 C s
130 -15.642756 5 C s 73 13.080479 3 C px
102 13.047274 4 C px 103 -12.495580 4 C py
101 -12.189917 4 C s 74 11.103020 3 C py
190 -10.611735 7 C py 132 -9.780956 5 C py
Vector 83 Occ=0.000000D+00 E= 2.480485D-01
MO Center= -4.7D-01, -9.2D-02, 2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.054281 3 C s 43 32.863100 2 C s
102 27.235674 4 C px 101 -25.483921 4 C s
130 -25.182862 5 C s 73 24.840729 3 C px
132 -17.574858 5 C py 103 -11.244222 4 C py
74 9.941082 3 C py 45 9.651076 2 C py
Vector 84 Occ=0.000000D+00 E= 2.546251D-01
MO Center= -2.4D-01, 8.4D-01, -1.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.377573 2 C s 102 25.913361 4 C px
73 25.176753 3 C px 72 24.499934 3 C s
101 -23.363775 4 C s 130 -23.119141 5 C s
132 -10.571868 5 C py 45 9.788734 2 C py
103 -7.108152 4 C py 74 6.481561 3 C py
Vector 85 Occ=0.000000D+00 E= 2.605280D-01
MO Center= 1.2D-03, 4.5D-01, -1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 55.006853 3 C s 130 -35.943383 5 C s
101 31.068694 4 C s 132 -29.633759 5 C py
159 -21.119284 6 C s 102 20.908216 4 C px
45 -14.856190 2 C py 188 -14.369548 7 C s
43 -14.016763 2 C s 160 -10.473286 6 C px
Vector 86 Occ=0.000000D+00 E= 2.703016D-01
MO Center= 8.8D-01, 2.7D-01, -3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.723065 3 C s 133 5.987116 5 C pz
130 -5.802995 5 C s 102 5.090403 4 C px
217 4.869464 8 N s 162 -4.791573 6 C pz
44 4.133201 2 C px 132 -3.957729 5 C py
104 -3.884850 4 C pz 43 3.823130 2 C s
Vector 87 Occ=0.000000D+00 E= 2.728757D-01
MO Center= 1.1D+00, -5.7D-01, 2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -26.554095 4 C s 43 26.043446 2 C s
102 18.960996 4 C px 73 18.727913 3 C px
130 -16.773717 5 C s 72 16.528374 3 C s
217 9.911251 8 N s 74 9.334229 3 C py
45 8.914110 2 C py 103 -8.954711 4 C py
Vector 88 Occ=0.000000D+00 E= 2.865287D-01
MO Center= 1.7D-01, -5.6D-01, 3.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -13.407673 4 C s 43 12.788059 2 C s
74 11.474848 3 C py 102 7.303881 4 C px
219 -6.830651 8 N py 217 -6.486392 8 N s
162 -6.061622 6 C pz 246 5.952514 9 O s
333 -5.288595 13 H s 220 5.226659 8 N pz
Vector 89 Occ=0.000000D+00 E= 2.907579D-01
MO Center= 1.3D-01, 6.9D-01, -4.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 12.664876 4 C py 343 -8.522894 14 H s
102 6.131529 4 C px 161 5.798981 6 C py
72 -5.352039 3 C s 44 5.239703 2 C px
188 5.129620 7 C s 130 4.845083 5 C s
162 4.701195 6 C pz 159 4.665774 6 C s
Vector 90 Occ=0.000000D+00 E= 2.965915D-01
MO Center= -2.3D-02, 1.1D-01, -1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 9.905133 7 C py 103 -9.461781 4 C py
45 -8.697970 2 C py 74 8.255037 3 C py
72 7.800780 3 C s 161 -6.526612 6 C py
333 -5.833262 13 H s 131 5.551216 5 C px
43 -5.345793 2 C s 343 5.030467 14 H s
Vector 91 Occ=0.000000D+00 E= 2.979297D-01
MO Center= -5.5D-01, 3.3D-01, 2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.593721 4 C s 43 -26.390006 2 C s
72 25.362224 3 C s 45 -17.977701 2 C py
130 -16.880070 5 C s 132 -12.859357 5 C py
159 -12.546823 6 C s 188 -11.856596 7 C s
189 8.075243 7 C px 73 -7.123597 3 C px
Vector 92 Occ=0.000000D+00 E= 3.082939D-01
MO Center= 3.6D-01, -6.6D-01, -2.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.140719 2 C s 101 -17.485519 4 C s
73 16.328292 3 C px 72 16.036365 3 C s
102 15.865831 4 C px 130 -11.639973 5 C s
132 -10.248468 5 C py 190 -10.009032 7 C py
45 9.099733 2 C py 103 -7.493194 4 C py
Vector 93 Occ=0.000000D+00 E= 3.149833D-01
MO Center= 6.9D-02, -1.3D-01, -8.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.177719 3 C s 130 -22.943921 5 C s
101 22.804890 4 C s 132 -16.557177 5 C py
159 -15.706787 6 C s 160 -14.506328 6 C px
189 12.146786 7 C px 74 -11.976489 3 C py
43 -11.809269 2 C s 44 -10.120660 2 C px
Vector 94 Occ=0.000000D+00 E= 3.213705D-01
MO Center= -6.6D-03, -4.7D-01, -1.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -20.514417 4 C s 43 19.591185 2 C s
45 11.531858 2 C py 73 11.306568 3 C px
102 6.929661 4 C px 103 5.250209 4 C py
14 -5.114794 1 O s 353 4.242115 15 H s
343 -3.972397 14 H s 97 3.879394 4 C s
Vector 95 Occ=0.000000D+00 E= 3.271123D-01
MO Center= 1.4D+00, -3.6D-01, -1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.732848 3 C s 132 -19.115653 5 C py
130 -17.173388 5 C s 102 12.626703 4 C px
159 -10.605386 6 C s 161 9.802986 6 C py
73 9.460244 3 C px 304 -7.352870 11 O s
131 6.802877 5 C px 190 -6.779652 7 C py
Vector 96 Occ=0.000000D+00 E= 3.306544D-01
MO Center= -1.1D+00, -5.0D-01, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.388575 3 C s 14 7.029938 1 O s
132 -6.648428 5 C py 130 -6.589757 5 C s
101 6.430168 4 C s 43 -5.940828 2 C s
219 -5.643702 8 N py 159 -4.565269 6 C s
155 4.483498 6 C s 102 3.787544 4 C px
Vector 97 Occ=0.000000D+00 E= 3.480124D-01
MO Center= 3.2D-01, -2.4D-01, 2.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.065576 2 C s 101 -20.729734 4 C s
102 17.415443 4 C px 73 12.446142 3 C px
72 11.028085 3 C s 189 -10.848304 7 C px
131 -10.436048 5 C px 130 -9.855152 5 C s
160 9.641354 6 C px 132 -8.684023 5 C py
Vector 98 Occ=0.000000D+00 E= 3.510263D-01
MO Center= -2.7D-01, -9.1D-01, 3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 37.603254 3 C s 101 32.511075 4 C s
130 -23.803630 5 C s 43 -21.097953 2 C s
132 -16.795916 5 C py 159 -15.981369 6 C s
45 -14.415938 2 C py 188 -11.340528 7 C s
103 -9.062881 4 C py 102 7.042119 4 C px
Vector 99 Occ=0.000000D+00 E= 3.554320D-01
MO Center= -3.8D-01, -4.8D-01, 3.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 40.755987 3 C s 130 -27.712969 5 C s
132 -22.213468 5 C py 101 18.284109 4 C s
102 17.193206 4 C px 159 -14.869164 6 C s
189 13.219218 7 C px 160 -11.521462 6 C px
188 -9.229918 7 C s 44 -8.723429 2 C px
Vector 100 Occ=0.000000D+00 E= 3.638175D-01
MO Center= 1.4D+00, -8.0D-01, -3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.133197 2 C s 101 -17.129214 4 C s
73 10.304142 3 C px 102 8.795452 4 C px
45 8.338459 2 C py 217 -7.941932 8 N s
218 -6.312819 8 N px 74 5.380736 3 C py
306 -5.131938 11 O py 126 -4.633270 5 C s
Vector 101 Occ=0.000000D+00 E= 3.861486D-01
MO Center= 5.4D-01, 3.3D-01, 8.9D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.361310 3 C s 43 24.627779 2 C s
130 -23.659141 5 C s 102 21.220759 4 C px
73 20.612445 3 C px 101 -19.358726 4 C s
132 -13.336562 5 C py 103 -11.252168 4 C py
217 -9.550104 8 N s 304 9.531328 11 O s
Vector 102 Occ=0.000000D+00 E= 3.874985D-01
MO Center= -4.8D-01, -4.2D-01, 3.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.097543 3 C s 217 24.207491 8 N s
130 -18.450301 5 C s 160 -16.620777 6 C px
44 -14.966004 2 C px 189 13.561748 7 C px
73 13.205462 3 C px 161 13.018468 6 C py
132 -12.864461 5 C py 246 -11.642583 9 O s
Vector 103 Occ=0.000000D+00 E= 4.102827D-01
MO Center= -2.0D-01, 1.2D+00, 1.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.660792 3 C s 101 18.211803 4 C s
217 15.573507 8 N s 43 -13.032463 2 C s
130 -11.363537 5 C s 132 -10.435366 5 C py
159 -8.080945 6 C s 275 -8.043665 10 O s
45 -7.749420 2 C py 188 -6.777390 7 C s
Vector 104 Occ=0.000000D+00 E= 4.299885D-01
MO Center= 1.5D-02, 4.1D-01, -2.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 27.817662 8 N s 161 12.436114 6 C py
160 -10.665136 6 C px 246 -10.677849 9 O s
130 -8.013470 5 C s 159 -7.926710 6 C s
72 7.812691 3 C s 184 -7.269923 7 C s
275 -6.804813 10 O s 132 -6.723857 5 C py
Vector 105 Occ=0.000000D+00 E= 4.333729D-01
MO Center= -8.9D-01, 9.1D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.200312 3 C s 101 8.560046 4 C s
43 -8.261172 2 C s 44 7.790381 2 C px
45 -7.621686 2 C py 73 -7.259748 3 C px
68 -6.989546 3 C s 130 -6.763039 5 C s
103 -6.665188 4 C py 14 6.122765 1 O s
Vector 106 Occ=0.000000D+00 E= 4.394401D-01
MO Center= -3.4D-01, 1.0D+00, 1.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.202389 8 N s 246 -6.833694 9 O s
160 -6.547907 6 C px 161 5.922279 6 C py
218 4.901465 8 N px 190 -4.834757 7 C py
101 4.601876 4 C s 44 -3.944505 2 C px
189 3.799319 7 C px 162 3.511980 6 C pz
Vector 107 Occ=0.000000D+00 E= 4.461056D-01
MO Center= -3.7D-01, 8.6D-01, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 8.422786 11 O s 101 7.901620 4 C s
184 7.625938 7 C s 246 7.517034 9 O s
74 -7.046117 3 C py 97 -6.710244 4 C s
72 6.225293 3 C s 130 -6.166597 5 C s
43 -6.065244 2 C s 188 -6.028157 7 C s
Vector 108 Occ=0.000000D+00 E= 4.655812D-01
MO Center= 4.5D-01, 4.5D-01, -7.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.903366 4 C s 43 -14.226949 2 C s
72 13.182923 3 C s 217 8.224130 8 N s
45 -8.113705 2 C py 132 -7.884515 5 C py
130 -6.808050 5 C s 73 -5.981135 3 C px
159 -5.993342 6 C s 161 4.815394 6 C py
Vector 109 Occ=0.000000D+00 E= 4.690389D-01
MO Center= -1.9D-01, 1.9D-01, 1.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 13.919163 10 O s 246 -12.117930 9 O s
72 -11.959358 3 C s 218 8.216169 8 N px
132 7.402177 5 C py 220 -6.581717 8 N pz
130 5.870377 5 C s 219 5.143476 8 N py
102 -4.812308 4 C px 217 -4.326425 8 N s
Vector 110 Occ=0.000000D+00 E= 4.709536D-01
MO Center= 3.6D-01, -3.6D-01, 5.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 19.138913 9 O s 275 -17.672228 10 O s
218 -13.823376 8 N px 220 10.084992 8 N pz
72 7.104528 3 C s 219 -6.429725 8 N py
162 -5.770303 6 C pz 189 -5.703590 7 C px
132 -4.921061 5 C py 102 4.056628 4 C px
Vector 111 Occ=0.000000D+00 E= 4.881048D-01
MO Center= -1.2D+00, 8.2D-01, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.516413 3 C s 130 -23.345469 5 C s
102 17.570346 4 C px 132 -17.100025 5 C py
73 11.152799 3 C px 159 -11.132419 6 C s
44 -7.002044 2 C px 188 -6.826437 7 C s
14 -6.726695 1 O s 101 6.754596 4 C s
Vector 112 Occ=0.000000D+00 E= 4.974474D-01
MO Center= -3.5D-01, 2.7D-01, -1.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.792872 3 C s 101 13.229095 4 C s
130 -9.937948 5 C s 43 -9.174585 2 C s
132 -8.674790 5 C py 155 -8.163612 6 C s
159 -6.621362 6 C s 188 -5.456155 7 C s
45 -5.230586 2 C py 189 4.797610 7 C px
Vector 113 Occ=0.000000D+00 E= 5.044281D-01
MO Center= -1.7D-01, 9.5D-01, 1.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.548124 3 C s 101 10.714100 4 C s
217 9.584974 8 N s 130 -8.850676 5 C s
132 -8.754316 5 C py 43 -8.215134 2 C s
159 -7.374609 6 C s 155 -7.325724 6 C s
161 5.981542 6 C py 188 -5.771770 7 C s
Vector 114 Occ=0.000000D+00 E= 5.119930D-01
MO Center= -2.7D-01, 8.9D-01, 1.4D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.970171 2 C s 101 -10.957472 4 C s
102 7.483741 4 C px 73 7.007560 3 C px
72 6.959603 3 C s 39 6.491738 2 C s
126 -6.003424 5 C s 74 5.629546 3 C py
130 -5.355667 5 C s 45 5.078648 2 C py
Vector 115 Occ=0.000000D+00 E= 5.172071D-01
MO Center= 6.2D-01, 9.8D-01, 4.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -29.733791 4 C s 43 29.514413 2 C s
73 15.977598 3 C px 102 13.542845 4 C px
45 12.625679 2 C py 74 11.310406 3 C py
126 -7.941486 5 C s 155 6.608660 6 C s
39 6.554082 2 C s 103 -6.242883 4 C py
Vector 116 Occ=0.000000D+00 E= 5.241878D-01
MO Center= -1.5D+00, 6.9D-01, 1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.433427 3 C s 130 -25.828840 5 C s
102 21.008581 4 C px 132 -17.220019 5 C py
73 16.473546 3 C px 43 14.466836 2 C s
159 -11.237545 6 C s 103 -9.217569 4 C py
101 -8.773672 4 C s 126 -7.273037 5 C s
Vector 117 Occ=0.000000D+00 E= 5.406487D-01
MO Center= -5.3D-01, 6.9D-01, 8.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.261164 3 C s 130 -24.248259 5 C s
102 16.937253 4 C px 73 15.189918 3 C px
132 -14.844933 5 C py 159 -11.720011 6 C s
43 11.333709 2 C s 103 -8.490087 4 C py
126 8.471757 5 C s 68 -7.176465 3 C s
Vector 118 Occ=0.000000D+00 E= 5.473169D-01
MO Center= -8.0D-01, 1.0D+00, 1.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 10.471415 4 C px 43 7.866177 2 C s
72 7.510571 3 C s 132 -7.275196 5 C py
130 -5.972172 5 C s 161 5.957145 6 C py
39 -5.708888 2 C s 101 -5.263902 4 C s
73 4.230415 3 C px 343 -4.139137 14 H s
Vector 119 Occ=0.000000D+00 E= 5.535747D-01
MO Center= -9.7D-02, 1.1D+00, -2.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 12.836672 4 C px 43 10.827089 2 C s
72 8.369148 3 C s 132 -8.080625 5 C py
101 -7.890975 4 C s 217 7.624133 8 N s
130 -7.015448 5 C s 161 6.568620 6 C py
39 -5.684172 2 C s 73 5.536178 3 C px
Vector 120 Occ=0.000000D+00 E= 5.673219D-01
MO Center= -3.8D-01, 1.2D+00, 2.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.921212 8 N s 155 -4.437963 6 C s
101 -4.391824 4 C s 43 3.990966 2 C s
161 3.824020 6 C py 97 3.718746 4 C s
246 -3.294726 9 O s 45 2.877502 2 C py
103 2.782099 4 C py 104 -2.373074 4 C pz
Vector 121 Occ=0.000000D+00 E= 5.796302D-01
MO Center= -3.1D-01, 4.5D-01, 1.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.034378 8 N s 68 7.182970 3 C s
39 -6.206139 2 C s 246 -5.455040 9 O s
161 4.934488 6 C py 74 3.344808 3 C py
101 -2.892568 4 C s 160 -2.697836 6 C px
185 -2.277796 7 C px 332 -2.090901 13 H s
Vector 122 Occ=0.000000D+00 E= 5.908607D-01
MO Center= -1.6D-01, 1.5D+00, 9.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.751038 4 C s 74 -10.881850 3 C py
43 -9.366504 2 C s 68 -9.145759 3 C s
103 8.931227 4 C py 132 -7.974560 5 C py
97 7.481302 4 C s 126 -6.069018 5 C s
342 -5.763792 14 H s 39 5.197747 2 C s
Vector 123 Occ=0.000000D+00 E= 5.938373D-01
MO Center= -4.6D-01, 7.8D-01, -7.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -16.797951 4 C s 43 16.317843 2 C s
73 13.288890 3 C px 45 9.008619 2 C py
190 -7.153830 7 C py 184 6.568323 7 C s
102 5.749624 4 C px 68 -5.067186 3 C s
130 -4.699046 5 C s 352 -4.651628 15 H s
Vector 124 Occ=0.000000D+00 E= 6.066128D-01
MO Center= -6.0D-01, 8.8D-01, 2.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -22.123102 4 C s 43 21.568172 2 C s
73 13.090997 3 C px 45 12.345244 2 C py
97 11.024865 4 C s 102 8.680857 4 C px
184 8.565952 7 C s 189 -7.426971 7 C px
68 -6.564367 3 C s 190 -5.266259 7 C py
Vector 125 Occ=0.000000D+00 E= 6.173593D-01
MO Center= -5.5D-01, 1.3D+00, 4.1D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.383759 3 C s 102 15.802614 4 C px
43 14.755990 2 C s 130 -13.351153 5 C s
97 13.068798 4 C s 101 -11.595872 4 C s
74 9.687062 3 C py 132 -8.574949 5 C py
73 7.537029 3 C px 190 5.732807 7 C py
Vector 126 Occ=0.000000D+00 E= 6.244486D-01
MO Center= -4.6D-01, 8.8D-01, 8.2D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.981259 2 C s 126 9.887690 5 C s
217 7.810689 8 N s 155 -6.786703 6 C s
43 5.307091 2 C s 101 -5.210570 4 C s
246 -5.164767 9 O s 68 -4.167894 3 C s
304 -4.052706 11 O s 14 -3.095993 1 O s
Vector 127 Occ=0.000000D+00 E= 6.266371D-01
MO Center= -5.2D-01, 9.0D-01, -1.0D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.953964 5 C s 39 11.634771 2 C s
68 -8.190325 3 C s 72 8.090633 3 C s
155 -7.995429 6 C s 217 7.391536 8 N s
43 6.713948 2 C s 102 5.510356 4 C px
101 -5.439394 4 C s 130 -5.369028 5 C s
Vector 128 Occ=0.000000D+00 E= 6.440292D-01
MO Center= -2.6D-01, 6.5D-01, 7.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.219596 2 C s 101 -8.905562 4 C s
45 8.035095 2 C py 39 7.966516 2 C s
103 7.643665 4 C py 102 6.605839 4 C px
190 -6.487230 7 C py 161 6.216811 6 C py
68 5.781355 3 C s 131 -5.768296 5 C px
Vector 129 Occ=0.000000D+00 E= 6.458133D-01
MO Center= -8.1D-01, 2.6D-01, -7.5D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.988823 6 C s 184 5.121848 7 C s
217 -4.247822 8 N s 213 -3.568027 8 N s
97 -3.534864 4 C s 185 -3.405853 7 C px
68 -3.290473 3 C s 128 3.225169 5 C py
41 3.062860 2 C py 246 2.809728 9 O s
Vector 130 Occ=0.000000D+00 E= 6.690100D-01
MO Center= -5.4D-01, 1.3D-01, 1.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.374439 6 C s 217 -7.983346 8 N s
72 -7.502976 3 C s 39 -6.256260 2 C s
130 5.200453 5 C s 132 4.952957 5 C py
102 -4.721627 4 C px 161 -4.206197 6 C py
275 4.155850 10 O s 185 -3.553453 7 C px
Vector 131 Occ=0.000000D+00 E= 6.865465D-01
MO Center= 1.2D+00, 2.1D-01, -8.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.438095 8 N s 217 -5.025283 8 N s
101 4.244307 4 C s 126 4.174932 5 C s
97 -3.921915 4 C s 161 -3.578090 6 C py
184 -2.993863 7 C s 43 -2.690734 2 C s
45 -1.836390 2 C py 209 -1.773424 8 N s
Vector 132 Occ=0.000000D+00 E= 6.897669D-01
MO Center= 1.7D-01, 6.5D-01, 4.4D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.651517 5 C s 43 -12.244680 2 C s
97 -11.979935 4 C s 72 -11.839507 3 C s
68 11.571721 3 C s 101 10.413440 4 C s
102 -8.336499 4 C px 130 8.311870 5 C s
73 -7.889323 3 C px 39 -7.418958 2 C s
Vector 133 Occ=0.000000D+00 E= 7.073199D-01
MO Center= -3.1D-01, 5.1D-01, 2.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.388580 7 C s 155 -10.460742 6 C s
39 -10.166400 2 C s 72 8.522635 3 C s
130 -7.390427 5 C s 101 6.622902 4 C s
132 -5.001017 5 C py 43 -4.937862 2 C s
217 4.812135 8 N s 97 -4.594099 4 C s
Vector 134 Occ=0.000000D+00 E= 7.156145D-01
MO Center= -2.6D-01, -5.2D-01, -1.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.463524 6 C s 184 -9.028010 7 C s
213 8.013870 8 N s 39 7.537930 2 C s
101 6.912439 4 C s 217 -5.003887 8 N s
43 -4.618391 2 C s 73 -3.835967 3 C px
185 -3.460448 7 C px 68 -3.295442 3 C s
Vector 135 Occ=0.000000D+00 E= 7.329766D-01
MO Center= -5.7D-01, 5.8D-01, 1.1D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.184554 4 C s 43 -2.470414 2 C s
73 -1.607806 3 C px 45 -1.421289 2 C py
39 1.380993 2 C s 187 1.361861 7 C pz
275 -1.324866 10 O s 158 -1.246629 6 C pz
246 1.205511 9 O s 220 1.126988 8 N pz
Vector 136 Occ=0.000000D+00 E= 7.444065D-01
MO Center= -1.1D+00, 8.7D-01, 3.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.643058 4 C s 184 -7.037290 7 C s
43 -6.542328 2 C s 155 5.727212 6 C s
39 5.182197 2 C s 73 -3.457249 3 C px
45 -3.427722 2 C py 185 -2.869484 7 C px
74 -2.796400 3 C py 102 -2.619465 4 C px
Vector 137 Occ=0.000000D+00 E= 7.626587D-01
MO Center= -1.2D-01, 1.7D-01, 5.4D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.590176 7 C s 39 7.069388 2 C s
213 -5.393554 8 N s 155 5.013448 6 C s
101 4.492451 4 C s 43 -4.086098 2 C s
156 -3.761375 6 C px 128 -3.126317 5 C py
74 -3.072730 3 C py 14 -2.902406 1 O s
Vector 138 Occ=0.000000D+00 E= 7.769562D-01
MO Center= -6.5D-01, 1.3D+00, 1.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.203199 2 C py 128 -8.686985 5 C py
69 8.137422 3 C px 184 7.453280 7 C s
98 6.724421 4 C px 68 -6.357600 3 C s
185 -6.196673 7 C px 70 6.056923 3 C py
99 -5.868857 4 C py 101 5.513805 4 C s
Vector 139 Occ=0.000000D+00 E= 7.898216D-01
MO Center= 5.1D-02, 6.4D-01, -3.5D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.144335 7 C s 72 -7.670089 3 C s
41 7.189275 2 C py 132 5.393981 5 C py
155 -5.378422 6 C s 157 -5.123446 6 C py
102 -5.049023 4 C px 130 4.858959 5 C s
126 4.209704 5 C s 69 4.120573 3 C px
Vector 140 Occ=0.000000D+00 E= 8.028351D-01
MO Center= 2.9D-01, 3.7D-01, 2.4D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.092824 3 C s 130 -10.022150 5 C s
102 7.242199 4 C px 132 -7.047786 5 C py
68 -6.958669 3 C s 155 5.539655 6 C s
101 5.326617 4 C s 159 -5.169412 6 C s
103 -4.256832 4 C py 14 4.156085 1 O s
Vector 141 Occ=0.000000D+00 E= 8.122764D-01
MO Center= 6.8D-02, -6.8D-01, -1.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.882834 8 N s 72 6.394556 3 C s
126 5.472559 5 C s 155 5.073772 6 C s
41 4.585162 2 C py 102 4.383687 4 C px
130 -4.245683 5 C s 184 4.258157 7 C s
68 -4.184914 3 C s 132 -3.950624 5 C py
Vector 142 Occ=0.000000D+00 E= 8.264110D-01
MO Center= 1.7D-01, -2.0D-01, 4.8D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.067454 5 C s 157 -7.002436 6 C py
213 -6.449433 8 N s 217 5.829536 8 N s
102 -5.660253 4 C px 72 -5.583046 3 C s
41 5.201921 2 C py 132 5.214702 5 C py
39 -4.835026 2 C s 189 4.472646 7 C px
Vector 143 Occ=0.000000D+00 E= 8.546079D-01
MO Center= 1.8D-01, 1.6D-01, -1.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.670032 7 C s 156 11.335520 6 C px
128 9.008925 5 C py 97 -8.127834 4 C s
213 -7.100307 8 N s 185 5.826368 7 C px
72 -5.148181 3 C s 40 -4.963322 2 C px
98 -4.326595 4 C px 101 -4.310106 4 C s
Vector 144 Occ=0.000000D+00 E= 8.686234D-01
MO Center= 2.0D-01, 1.8D-01, -4.3D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.672715 3 C s 130 -11.269254 5 C s
132 -9.184870 5 C py 101 7.671458 4 C s
159 -6.604826 6 C s 102 6.011561 4 C px
156 -5.423546 6 C px 217 5.336149 8 N s
126 4.961007 5 C s 157 -4.837378 6 C py
Vector 145 Occ=0.000000D+00 E= 8.764874D-01
MO Center= -3.8D-01, -2.7D-01, 7.0D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 6.508491 7 C px 73 6.354097 3 C px
217 -6.200010 8 N s 72 6.153000 3 C s
275 5.909142 10 O s 130 -5.770676 5 C s
43 5.279129 2 C s 44 -5.148565 2 C px
184 5.002084 7 C s 160 -4.918477 6 C px
Vector 146 Occ=0.000000D+00 E= 9.037920D-01
MO Center= -1.0D-01, 3.0D-01, 1.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -8.192899 7 C s 97 7.730138 4 C s
156 -7.659138 6 C px 304 -7.317168 11 O s
72 -6.987393 3 C s 130 6.923315 5 C s
127 6.236514 5 C px 102 -6.106617 4 C px
128 -5.882967 5 C py 43 -5.742467 2 C s
Vector 147 Occ=0.000000D+00 E= 9.129245D-01
MO Center= -2.1D-01, 5.7D-01, 3.5D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.066697 4 C s 72 14.062266 3 C s
43 -11.884338 2 C s 130 -9.677141 5 C s
40 8.085861 2 C px 14 7.529471 1 O s
159 -7.193917 6 C s 45 -7.081405 2 C py
132 -6.837131 5 C py 188 -5.804412 7 C s
Vector 148 Occ=0.000000D+00 E= 9.328791D-01
MO Center= 1.2D-01, 1.2D-01, 1.5D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.621015 3 C s 155 -8.065286 6 C s
130 -7.164157 5 C s 132 -6.272276 5 C py
102 5.673839 4 C px 128 -5.074421 5 C py
304 4.379471 11 O s 68 -3.984720 3 C s
184 3.962660 7 C s 97 3.681363 4 C s
Vector 149 Occ=0.000000D+00 E= 9.408450D-01
MO Center= -7.9D-01, 7.8D-01, 9.7D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.867705 2 C s 101 -9.710564 4 C s
45 5.723708 2 C py 73 5.612335 3 C px
213 4.973318 8 N s 184 4.468288 7 C s
14 -4.357304 1 O s 40 -3.735983 2 C px
102 3.395015 4 C px 157 2.959034 6 C py
Vector 150 Occ=0.000000D+00 E= 9.691995D-01
MO Center= -1.4D-01, 6.1D-01, 1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 6.148192 6 C py 213 5.971713 8 N s
101 -5.598499 4 C s 43 5.192311 2 C s
68 4.794060 3 C s 304 -3.559492 11 O s
72 -3.271439 3 C s 70 -3.148082 3 C py
97 -3.151926 4 C s 45 3.096316 2 C py
Vector 151 Occ=0.000000D+00 E= 9.960791D-01
MO Center= -1.5D-01, 2.4D-02, -2.9D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.767546 3 C s 130 -6.950457 5 C s
101 6.108777 4 C s 97 -5.361073 4 C s
126 5.203026 5 C s 132 -4.900886 5 C py
157 -4.844794 6 C py 68 4.440373 3 C s
43 -3.909365 2 C s 159 -3.534279 6 C s
Vector 152 Occ=0.000000D+00 E= 1.018477D+00
MO Center= 7.8D-01, 3.6D-01, -2.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.980540 6 C s 101 6.170676 4 C s
304 -6.004539 11 O s 157 5.765599 6 C py
128 5.356876 5 C py 131 5.380697 5 C px
43 -4.712824 2 C s 126 -4.413028 5 C s
39 3.851173 2 C s 127 3.260574 5 C px
Vector 153 Occ=0.000000D+00 E= 1.022258D+00
MO Center= -2.9D-01, -6.2D-02, 6.7D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.983544 2 C s 72 -8.802293 3 C s
97 8.709102 4 C s 68 -8.594022 3 C s
155 6.798190 6 C s 130 6.296354 5 C s
132 5.659988 5 C py 101 -5.499600 4 C s
70 4.970289 3 C py 99 -3.903442 4 C py
Vector 154 Occ=0.000000D+00 E= 1.023805D+00
MO Center= -8.7D-01, -3.8D-02, 1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.093708 3 C s 130 -9.558419 5 C s
155 -8.937044 6 C s 97 -8.408997 4 C s
68 8.015331 3 C s 126 7.385377 5 C s
102 6.341067 4 C px 132 -6.051223 5 C py
304 5.747600 11 O s 14 -5.549607 1 O s
Vector 155 Occ=0.000000D+00 E= 1.026103D+00
MO Center= -2.7D-01, -4.4D-01, -7.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.370888 3 C s 97 -10.071831 4 C s
68 8.138458 3 C s 130 -7.912104 5 C s
132 -6.036996 5 C py 128 5.066032 5 C py
101 5.025672 4 C s 102 4.525482 4 C px
213 4.541685 8 N s 275 -4.519616 10 O s
Vector 156 Occ=0.000000D+00 E= 1.041721D+00
MO Center= 1.9D-01, -3.8D-02, -1.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.151616 3 C s 101 14.855981 4 C s
130 -12.325195 5 C s 126 12.149144 5 C s
184 -10.514121 7 C s 132 -9.546494 5 C py
43 -9.228293 2 C s 159 -8.508146 6 C s
45 -7.375392 2 C py 155 -7.120414 6 C s
Vector 157 Occ=0.000000D+00 E= 1.048229D+00
MO Center= 2.4D-01, -1.1D-01, -1.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 23.064332 5 C s 97 -21.733572 4 C s
68 21.267287 3 C s 39 -16.372010 2 C s
155 -14.805762 6 C s 184 11.470466 7 C s
99 8.554594 4 C py 127 -8.537774 5 C px
72 -7.961130 3 C s 70 -7.737951 3 C py
Vector 158 Occ=0.000000D+00 E= 1.051289D+00
MO Center= 1.3D-01, 7.1D-02, 2.4D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -9.610081 3 C s 39 9.301202 2 C s
130 6.849858 5 C s 184 -6.668335 7 C s
97 6.383132 4 C s 132 5.879514 5 C py
155 5.395789 6 C s 102 -5.079513 4 C px
213 -4.676087 8 N s 68 -4.258577 3 C s
Vector 159 Occ=0.000000D+00 E= 1.055965D+00
MO Center= 9.9D-01, -6.7D-01, -3.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.657985 3 C s 155 13.239529 6 C s
39 12.467777 2 C s 68 -11.363036 3 C s
184 -9.648170 7 C s 130 -9.468163 5 C s
126 -8.628697 5 C s 97 7.530807 4 C s
132 -7.277976 5 C py 159 -7.248513 6 C s
Vector 160 Occ=0.000000D+00 E= 1.068216D+00
MO Center= -1.3D+00, 7.2D-02, 3.5D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.496213 6 C s 72 6.000157 3 C s
126 -5.342572 5 C s 130 -3.749122 5 C s
132 -3.648826 5 C py 156 2.973722 6 C px
128 2.788429 5 C py 157 2.721806 6 C py
101 2.468925 4 C s 159 -2.352853 6 C s
Vector 161 Occ=0.000000D+00 E= 1.072268D+00
MO Center= -2.5D-01, 1.3D-01, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.129262 2 C s 126 -15.082690 5 C s
97 14.305047 4 C s 184 -12.740418 7 C s
68 -12.302864 3 C s 155 7.512525 6 C s
186 -6.274275 7 C py 99 -6.002893 4 C py
101 5.259773 4 C s 157 4.807524 6 C py
Vector 162 Occ=0.000000D+00 E= 1.081017D+00
MO Center= 8.1D-02, -3.6D-01, 1.4D-04, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -17.896295 6 C s 126 17.297322 5 C s
184 13.396331 7 C s 39 -9.199928 2 C s
157 -9.012057 6 C py 68 7.824000 3 C s
186 5.817555 7 C py 72 5.144112 3 C s
128 -4.624751 5 C py 127 -4.280467 5 C px
Vector 163 Occ=0.000000D+00 E= 1.092437D+00
MO Center= -4.9D-01, 5.2D-02, -6.0D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.847225 2 C s 97 8.385071 4 C s
126 -8.391384 5 C s 72 -8.324061 3 C s
101 -6.249077 4 C s 275 -5.890394 10 O s
130 5.837682 5 C s 157 5.202051 6 C py
214 -4.618946 8 N px 186 -4.391403 7 C py
Vector 164 Occ=0.000000D+00 E= 1.095947D+00
MO Center= 6.7D-01, -4.7D-01, 3.3D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.238379 3 C s 275 -8.647832 10 O s
132 -5.760328 5 C py 130 -5.714235 5 C s
217 5.519744 8 N s 39 -5.130112 2 C s
159 -3.921347 6 C s 101 3.871424 4 C s
219 -3.623211 8 N py 246 3.458305 9 O s
Vector 165 Occ=0.000000D+00 E= 1.108841D+00
MO Center= -3.9D-01, 2.9D-01, 2.5D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 18.548932 7 C s 72 10.941366 3 C s
126 10.645690 5 C s 217 -9.590396 8 N s
155 -9.358445 6 C s 39 -9.010979 2 C s
186 8.820290 7 C py 157 -8.645567 6 C py
97 -8.317236 4 C s 101 8.137256 4 C s
Vector 166 Occ=0.000000D+00 E= 1.116329D+00
MO Center= -5.4D-02, 4.6D-01, 4.9D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.237181 5 C s 101 -9.125371 4 C s
43 8.735317 2 C s 73 5.153224 3 C px
39 -4.652062 2 C s 45 4.454211 2 C py
68 3.782923 3 C s 156 -3.687206 6 C px
157 -3.673379 6 C py 128 -3.648754 5 C py
Vector 167 Occ=0.000000D+00 E= 1.127542D+00
MO Center= -7.8D-02, -6.4D-02, -7.0D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 21.730148 7 C s 68 13.130004 3 C s
155 -12.992000 6 C s 39 -11.507793 2 C s
97 -7.951858 4 C s 156 7.917607 6 C px
126 6.625119 5 C s 127 -6.596485 5 C px
186 6.544850 7 C py 157 -6.058517 6 C py
Vector 168 Occ=0.000000D+00 E= 1.132954D+00
MO Center= 2.9D-01, 5.1D-01, -1.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -13.295034 4 C s 97 -12.504826 4 C s
43 12.342443 2 C s 68 11.295057 3 C s
217 -8.323019 8 N s 73 7.129049 3 C px
45 6.086254 2 C py 99 6.018948 4 C py
128 5.393974 5 C py 184 5.359228 7 C s
Vector 169 Occ=0.000000D+00 E= 1.150487D+00
MO Center= -2.4D-01, -4.3D-02, -1.4D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.049772 4 C s 184 -11.603308 7 C s
155 8.005171 6 C s 101 -6.460944 4 C s
43 6.064560 2 C s 185 -5.812580 7 C px
39 -5.486024 2 C s 69 -4.661484 3 C px
68 -4.529670 3 C s 127 4.305367 5 C px
Vector 170 Occ=0.000000D+00 E= 1.155742D+00
MO Center= 2.1D-01, -2.3D-01, 2.9D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -12.157932 5 C s 217 -11.573294 8 N s
39 11.390713 2 C s 184 -11.365874 7 C s
72 -9.986562 3 C s 246 9.524334 9 O s
97 9.330000 4 C s 155 9.359682 6 C s
130 7.944686 5 C s 40 6.903079 2 C px
Vector 171 Occ=0.000000D+00 E= 1.164037D+00
MO Center= -5.4D-01, 2.2D-01, 2.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.983426 3 C s 184 12.998155 7 C s
97 -11.124290 4 C s 155 -8.206700 6 C s
40 -7.161091 2 C px 101 7.082687 4 C s
43 -5.565497 2 C s 70 -5.556774 3 C py
156 4.722462 6 C px 186 4.579401 7 C py
Vector 172 Occ=0.000000D+00 E= 1.181612D+00
MO Center= -6.7D-01, 5.5D-01, 4.6D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 11.262494 2 C px 68 -9.871898 3 C s
10 9.035959 1 O s 126 -8.236400 5 C s
72 -8.015755 3 C s 97 7.746771 4 C s
101 -7.472973 4 C s 70 6.595705 3 C py
184 -5.371372 7 C s 39 5.294496 2 C s
Vector 173 Occ=0.000000D+00 E= 1.190170D+00
MO Center= -1.8D-01, 1.3D+00, -1.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 19.851280 3 C s 155 -12.741068 6 C s
97 -10.176270 4 C s 184 8.730734 7 C s
39 -6.999738 2 C s 98 6.855741 4 C px
157 -5.975013 6 C py 127 -5.142991 5 C px
69 5.025159 3 C px 70 -4.927780 3 C py
Vector 174 Occ=0.000000D+00 E= 1.208356D+00
MO Center= 3.6D-01, -3.8D-01, -1.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.639288 10 O s 217 -8.598124 8 N s
126 -7.789988 5 C s 97 7.445812 4 C s
39 7.336218 2 C s 68 -6.730417 3 C s
155 5.508084 6 C s 127 4.932587 5 C px
219 4.825112 8 N py 99 -4.544917 4 C py
Vector 175 Occ=0.000000D+00 E= 1.210521D+00
MO Center= -3.1D-01, -2.3D-01, 6.0D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.936200 5 C s 275 11.103064 10 O s
72 -10.491891 3 C s 68 7.374147 3 C s
130 6.775622 5 C s 246 -6.673369 9 O s
132 6.267110 5 C py 156 -6.037593 6 C px
217 -6.009192 8 N s 127 -5.670910 5 C px
Vector 176 Occ=0.000000D+00 E= 1.223232D+00
MO Center= 6.0D-01, 9.9D-02, -9.1D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.740383 2 C s 217 -9.825851 8 N s
101 7.871823 4 C s 43 -6.215130 2 C s
184 -5.762233 7 C s 213 5.483931 8 N s
271 -4.612730 10 O s 242 -4.498800 9 O s
275 4.435216 10 O s 73 -4.290983 3 C px
Vector 177 Occ=0.000000D+00 E= 1.235469D+00
MO Center= 3.2D-01, -3.3D-01, -1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -16.170198 8 N s 246 15.823928 9 O s
126 15.194517 5 C s 39 -13.593989 2 C s
184 11.900059 7 C s 155 -8.287330 6 C s
218 -8.205968 8 N px 161 -7.239307 6 C py
40 -7.103068 2 C px 160 6.968864 6 C px
Vector 178 Occ=0.000000D+00 E= 1.237683D+00
MO Center= 2.3D-01, -5.1D-01, -5.0D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.751631 7 C s 39 -8.528682 2 C s
155 -7.172299 6 C s 40 -6.981090 2 C px
68 6.419065 3 C s 43 -5.930546 2 C s
10 -5.590877 1 O s 246 -5.063931 9 O s
102 -5.014935 4 C px 218 4.640745 8 N px
Vector 179 Occ=0.000000D+00 E= 1.264273D+00
MO Center= 4.3D-01, -6.0D-01, -1.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -11.661143 10 O s 72 11.067222 3 C s
126 8.654769 5 C s 246 8.418491 9 O s
39 -8.190434 2 C s 271 7.977387 10 O s
132 -7.905909 5 C py 242 -7.798918 9 O s
184 -7.046271 7 C s 130 -6.508713 5 C s
Vector 180 Occ=0.000000D+00 E= 1.271034D+00
MO Center= -1.6D-01, 6.9D-01, 5.9D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.544694 3 C s 155 -15.311820 6 C s
43 -13.695230 2 C s 101 12.979483 4 C s
98 12.623494 4 C px 69 10.797421 3 C px
97 -9.726546 4 C s 128 -9.286248 5 C py
73 -8.824723 3 C px 72 -7.572562 3 C s
Vector 181 Occ=0.000000D+00 E= 1.276509D+00
MO Center= 4.2D-01, -2.4D-01, 3.7D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 23.777814 2 C s 68 -19.706409 3 C s
97 18.845607 4 C s 184 -16.374613 7 C s
127 13.748940 5 C px 155 13.519040 6 C s
126 -11.507415 5 C s 157 9.426551 6 C py
186 -9.413644 7 C py 40 9.061885 2 C px
Vector 182 Occ=0.000000D+00 E= 1.288886D+00
MO Center= -2.2D-01, 1.7D-02, 2.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.452909 4 C s 69 -7.507132 3 C px
155 -6.678450 6 C s 217 6.695577 8 N s
41 -5.681035 2 C py 43 5.085062 2 C s
101 -5.009375 4 C s 72 4.877813 3 C s
102 4.894968 4 C px 213 -4.786681 8 N s
Vector 183 Occ=0.000000D+00 E= 1.299841D+00
MO Center= -7.3D-01, 2.9D-01, 7.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 13.736989 6 C s 184 10.252486 7 C s
72 -9.662874 3 C s 217 -9.210358 8 N s
68 -8.381997 3 C s 41 8.129846 2 C py
39 -6.460012 2 C s 130 6.355860 5 C s
126 -6.240074 5 C s 97 5.607666 4 C s
Vector 184 Occ=0.000000D+00 E= 1.318904D+00
MO Center= -5.1D-01, 3.1D-01, 8.3D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.198566 3 C s 39 -12.577216 2 C s
97 -12.356842 4 C s 126 9.701715 5 C s
70 -5.121815 3 C py 99 5.143214 4 C py
40 -4.984803 2 C px 127 -4.886777 5 C px
10 -4.401879 1 O s 155 4.351836 6 C s
Vector 185 Occ=0.000000D+00 E= 1.330364D+00
MO Center= -5.9D-02, 4.0D-01, 6.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.837167 6 C s 184 -12.545608 7 C s
97 -11.671415 4 C s 68 10.888350 3 C s
156 -6.219409 6 C px 126 4.910526 5 C s
217 -4.881589 8 N s 185 -4.775931 7 C px
98 4.201927 4 C px 151 -3.802088 6 C s
Vector 186 Occ=0.000000D+00 E= 1.347375D+00
MO Center= -5.3D-01, 8.4D-01, 7.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.832735 6 C s 184 -8.269753 7 C s
39 6.218556 2 C s 126 -6.242680 5 C s
186 -4.921224 7 C py 40 4.372476 2 C px
10 3.932870 1 O s 157 3.710914 6 C py
68 -3.448672 3 C s 72 -3.288214 3 C s
Vector 187 Occ=0.000000D+00 E= 1.354238D+00
MO Center= 1.7D-01, 1.2D+00, 5.8D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 21.566542 7 C s 155 -14.294137 6 C s
97 -9.660280 4 C s 127 -9.560067 5 C px
156 8.513050 6 C px 39 -8.052231 2 C s
157 -7.438591 6 C py 300 6.391371 11 O s
40 -6.216709 2 C px 213 -6.236722 8 N s
Vector 188 Occ=0.000000D+00 E= 1.368932D+00
MO Center= -4.1D-01, 1.4D+00, 7.0D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.203012 5 C s 68 -9.910318 3 C s
155 -8.294348 6 C s 98 -6.732100 4 C px
69 -6.411163 3 C px 41 -5.659064 2 C py
99 5.031594 4 C py 74 -4.660731 3 C py
128 4.184872 5 C py 304 -3.532967 11 O s
Vector 189 Occ=0.000000D+00 E= 1.380232D+00
MO Center= -1.0D+00, 9.2D-01, 1.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 13.978644 6 C px 128 12.446067 5 C py
185 9.485507 7 C px 39 -9.114780 2 C s
184 8.349894 7 C s 126 -6.844271 5 C s
98 -6.475206 4 C px 41 -6.374768 2 C py
70 -6.057236 3 C py 157 5.789989 6 C py
Vector 190 Occ=0.000000D+00 E= 1.400116D+00
MO Center= -1.3D-01, 4.1D-01, 3.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 23.522332 5 C s 39 14.063913 2 C s
97 -12.283921 4 C s 155 -10.975562 6 C s
127 -9.128090 5 C px 101 7.631199 4 C s
184 -6.724617 7 C s 300 6.626199 11 O s
72 5.862869 3 C s 99 5.650573 4 C py
Vector 191 Occ=0.000000D+00 E= 1.403864D+00
MO Center= 3.7D-01, 6.6D-01, -1.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.630797 4 C s 126 -10.245683 5 C s
127 9.905496 5 C px 155 9.152852 6 C s
72 -8.047143 3 C s 300 -7.677475 11 O s
157 6.052307 6 C py 130 5.992698 5 C s
69 -4.347923 3 C px 102 -4.347078 4 C px
Vector 192 Occ=0.000000D+00 E= 1.410754D+00
MO Center= -9.5D-02, 6.2D-01, 5.5D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.671554 2 C s 72 -10.702737 3 C s
130 9.755910 5 C s 43 -9.291280 2 C s
102 -9.284359 4 C px 73 -7.819878 3 C px
155 7.824548 6 C s 184 -7.717631 7 C s
101 7.114806 4 C s 132 6.308526 5 C py
Vector 193 Occ=0.000000D+00 E= 1.422258D+00
MO Center= -1.2D+00, 4.5D-01, 1.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.622652 3 C s 41 -12.402586 2 C py
185 10.669917 7 C px 157 8.596561 6 C py
128 8.352456 5 C py 156 7.607042 6 C px
70 -7.129783 3 C py 97 -7.106109 4 C s
10 -6.392279 1 O s 72 6.097338 3 C s
Vector 194 Occ=0.000000D+00 E= 1.447102D+00
MO Center= -2.3D-01, 6.5D-01, 6.8D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 24.757344 2 C s 155 22.419927 6 C s
184 -22.131012 7 C s 97 21.014713 4 C s
68 -20.787091 3 C s 126 -20.170131 5 C s
72 10.901765 3 C s 43 10.115102 2 C s
102 8.545242 4 C px 186 -8.393968 7 C py
Vector 195 Occ=0.000000D+00 E= 1.460788D+00
MO Center= 1.6D-01, -3.2D-01, 2.7D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 20.975772 6 C s 39 16.251415 2 C s
184 -14.972576 7 C s 126 -12.350658 5 C s
68 -12.113387 3 C s 97 11.537336 4 C s
186 -5.848108 7 C py 40 5.702690 2 C px
127 5.442029 5 C px 98 -4.497898 4 C px
Vector 196 Occ=0.000000D+00 E= 1.467473D+00
MO Center= -2.9D-01, 4.6D-01, 6.1D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 29.014265 7 C s 155 -22.199173 6 C s
126 20.031891 5 C s 68 17.441376 3 C s
97 -17.225840 4 C s 43 15.578969 2 C s
101 -15.039257 4 C s 39 -14.765445 2 C s
156 11.768613 6 C px 102 11.653161 4 C px
Vector 197 Occ=0.000000D+00 E= 1.485012D+00
MO Center= 4.4D-01, 1.3D+00, -9.3D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 25.045895 4 C s 68 -19.088063 3 C s
39 16.664709 2 C s 126 -16.134031 5 C s
155 15.080477 6 C s 184 -14.130837 7 C s
156 -6.753308 6 C px 127 6.516500 5 C px
132 -5.200329 5 C py 185 -5.190097 7 C px
Vector 198 Occ=0.000000D+00 E= 1.515219D+00
MO Center= -1.0D-01, 4.3D-01, 4.2D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.117830 5 C s 157 -7.296337 6 C py
213 -5.312434 8 N s 73 -5.096241 3 C px
130 4.593497 5 C s 72 -4.192145 3 C s
127 -3.941173 5 C px 41 3.790936 2 C py
70 3.664749 3 C py 185 -3.282505 7 C px
Vector 199 Occ=0.000000D+00 E= 1.539626D+00
MO Center= 2.4D-01, -6.2D-01, -4.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.352860 3 C s 97 -6.275639 4 C s
43 -6.217895 2 C s 102 -5.076657 4 C px
73 -4.671377 3 C px 185 4.490582 7 C px
41 -4.455141 2 C py 132 3.983492 5 C py
101 3.840592 4 C s 190 3.859630 7 C py
Vector 200 Occ=0.000000D+00 E= 1.562827D+00
MO Center= 1.7D-02, -7.7D-01, 8.0D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -12.658697 8 N s 126 12.359229 5 C s
155 -11.507602 6 C s 157 -10.119919 6 C py
97 -9.922381 4 C s 127 -8.798690 5 C px
184 7.492351 7 C s 156 6.912441 6 C px
68 6.200936 3 C s 101 5.372862 4 C s
Vector 201 Occ=0.000000D+00 E= 1.611925D+00
MO Center= -4.1D-01, -1.1D-01, 8.8D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.435737 7 C s 101 -5.369263 4 C s
43 5.183615 2 C s 73 4.046259 3 C px
97 -3.991299 4 C s 156 2.947499 6 C px
213 -2.941227 8 N s 45 2.743857 2 C py
351 -2.611624 15 H s 190 -2.513515 7 C py
Vector 202 Occ=0.000000D+00 E= 1.639038D+00
MO Center= 3.2D-01, -3.8D-01, 5.9D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.350771 3 C s 102 3.517420 4 C px
132 -3.366258 5 C py 130 -3.087664 5 C s
184 3.001973 7 C s 43 2.983705 2 C s
39 -2.954783 2 C s 73 2.764917 3 C px
97 2.396280 4 C s 215 2.404393 8 N py
Vector 203 Occ=0.000000D+00 E= 1.654956D+00
MO Center= -3.3D-02, -3.6D-01, -2.4D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.127223 4 C s 126 -5.744394 5 C s
68 -5.570953 3 C s 157 5.502285 6 C py
184 -5.424784 7 C s 69 -4.080165 3 C px
127 3.863858 5 C px 98 -3.838581 4 C px
39 3.629253 2 C s 213 3.546010 8 N s
Vector 204 Occ=0.000000D+00 E= 1.706447D+00
MO Center= 1.0D+00, -3.3D-01, -1.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.707560 8 N s 157 5.573771 6 C py
215 5.404737 8 N py 68 4.514480 3 C s
155 -4.431937 6 C s 214 -3.372009 8 N px
97 -3.333549 4 C s 39 -3.035030 2 C s
40 -2.499209 2 C px 72 2.152692 3 C s
Vector 205 Occ=0.000000D+00 E= 1.741509D+00
MO Center= 3.9D-01, -8.1D-01, -8.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.218548 7 C s 156 6.162713 6 C px
155 -4.498269 6 C s 214 -4.217968 8 N px
39 -3.782221 2 C s 242 3.267627 9 O s
271 -3.202694 10 O s 185 2.969570 7 C px
216 2.443125 8 N pz 40 -2.260549 2 C px
Vector 206 Occ=0.000000D+00 E= 1.751789D+00
MO Center= -6.6D-01, 2.0D-01, 4.2D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 6.810835 6 C py 213 5.263767 8 N s
215 4.731244 8 N py 184 -4.678618 7 C s
126 -4.370522 5 C s 72 3.972126 3 C s
156 -3.851621 6 C px 127 3.437774 5 C px
132 -2.644039 5 C py 101 2.573428 4 C s
Vector 207 Occ=0.000000D+00 E= 1.758078D+00
MO Center= -4.7D-02, -4.1D-01, 8.7D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.772240 5 C s 97 -3.325897 4 C s
214 3.138493 8 N px 157 -2.687844 6 C py
242 -2.698500 9 O s 127 -2.425015 5 C px
271 2.363304 10 O s 184 -2.211677 7 C s
216 -2.047385 8 N pz 155 -1.886573 6 C s
Vector 208 Occ=0.000000D+00 E= 1.801995D+00
MO Center= 7.3D-01, -9.4D-01, -1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 16.136674 8 N s 217 -8.768147 8 N s
157 4.906791 6 C py 209 -3.490503 8 N s
126 -3.415152 5 C s 215 2.982447 8 N py
232 -2.826432 8 N dzz 102 2.805156 4 C px
72 2.662882 3 C s 43 2.617968 2 C s
Vector 209 Occ=0.000000D+00 E= 1.863280D+00
MO Center= -1.7D-01, 1.4D+00, 1.1D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.609625 3 C s 98 5.211353 4 C px
97 -4.895502 4 C s 112 4.750396 4 C dxy
69 4.606503 3 C px 83 4.595313 3 C dxy
156 -3.177096 6 C px 43 -3.002282 2 C s
101 2.857439 4 C s 128 -2.697498 5 C py
Vector 210 Occ=0.000000D+00 E= 1.873053D+00
MO Center= 2.3D-02, 4.3D-01, 5.8D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.718807 8 N s 43 1.857834 2 C s
144 1.730031 5 C dyz 156 1.692525 6 C px
185 1.657066 7 C px 217 -1.660302 8 N s
97 1.581790 4 C s 209 -1.580249 8 N s
171 1.557522 6 C dxz 57 -1.533450 2 C dyz
Vector 211 Occ=0.000000D+00 E= 1.883098D+00
MO Center= 1.1D-01, 1.7D-01, 4.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.938171 3 C s 184 4.550257 7 C s
155 -3.560208 6 C s 101 3.094183 4 C s
56 -2.834241 2 C dyy 130 -2.806110 5 C s
132 -2.805886 5 C py 68 2.706069 3 C s
40 -2.375734 2 C px 156 2.377884 6 C px
Vector 212 Occ=0.000000D+00 E= 1.907042D+00
MO Center= -3.4D-01, 3.1D-01, -6.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.102259 4 C s 68 -4.119167 3 C s
126 -4.067303 5 C s 127 4.087054 5 C px
157 3.740946 6 C py 155 3.556965 6 C s
213 -3.328965 8 N s 39 3.035419 2 C s
143 -2.786359 5 C dyy 184 -2.616405 7 C s
Vector 213 Occ=0.000000D+00 E= 1.917567D+00
MO Center= -1.0D+00, 4.0D-01, 1.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.904834 4 C s 68 -7.990787 3 C s
184 -7.258579 7 C s 155 6.635101 6 C s
127 6.528958 5 C px 126 -5.947332 5 C s
39 5.889651 2 C s 40 5.020041 2 C px
56 4.737101 2 C dyy 157 4.651186 6 C py
Vector 214 Occ=0.000000D+00 E= 1.941640D+00
MO Center= -3.6D-01, -7.9D-03, 1.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.112603 6 C s 128 2.066340 5 C py
69 -1.913686 3 C px 198 1.909784 7 C dxx
68 -1.861564 3 C s 98 -1.841745 4 C px
56 -1.748028 2 C dyy 199 1.749107 7 C dxy
156 1.627351 6 C px 97 1.542271 4 C s
Vector 215 Occ=0.000000D+00 E= 1.968275D+00
MO Center= -5.3D-02, -4.7D-01, -6.4D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.023429 7 C s 97 -7.407795 4 C s
68 7.007557 3 C s 155 -7.022811 6 C s
156 6.052263 6 C px 40 -5.791687 2 C px
39 -4.872829 2 C s 185 4.523801 7 C px
127 -3.888667 5 C px 201 3.129329 7 C dyy
Vector 216 Occ=0.000000D+00 E= 2.031347D+00
MO Center= -7.6D-01, 4.9D-01, 1.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -6.847280 7 C s 39 6.422235 2 C s
213 6.144636 8 N s 101 -5.450208 4 C s
43 5.244507 2 C s 156 -5.069535 6 C px
127 4.695897 5 C px 155 4.661156 6 C s
53 -4.531591 2 C dxx 97 3.876947 4 C s
Vector 217 Occ=0.000000D+00 E= 2.066338D+00
MO Center= 8.7D-01, -1.2D+00, -1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.842321 4 C s 157 -2.672839 6 C py
156 -2.484919 6 C px 72 2.444176 3 C s
213 -2.357033 8 N s 128 -2.340446 5 C py
126 2.291903 5 C s 43 -2.222820 2 C s
184 -2.169889 7 C s 142 -1.680700 5 C dxz
Vector 218 Occ=0.000000D+00 E= 2.120201D+00
MO Center= -1.3D-01, 4.2D-01, 1.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.720598 3 C s 213 6.075835 8 N s
102 5.617293 4 C px 199 5.226915 7 C dxy
170 4.920018 6 C dxy 130 -4.801866 5 C s
331 4.819878 13 H s 85 -4.735647 3 C dyy
351 -4.629369 15 H s 64 -4.570122 3 C s
Vector 219 Occ=0.000000D+00 E= 2.167096D+00
MO Center= 2.6D-01, -4.3D-01, -3.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 6.622382 4 C dxy 341 -6.567422 14 H s
83 6.183706 3 C dxy 331 6.208837 13 H s
10 -5.348467 1 O s 140 -5.110952 5 C dxx
114 5.044305 4 C dyy 85 -4.726325 3 C dyy
351 4.669085 15 H s 199 -4.529619 7 C dxy
Vector 220 Occ=0.000000D+00 E= 2.193136D+00
MO Center= 8.7D-01, -1.4D+00, -1.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.570774 8 N s 72 -3.132993 3 C s
232 -3.046052 8 N dzz 130 2.983081 5 C s
43 -2.911974 2 C s 73 -2.725312 3 C px
230 -2.581532 8 N dyy 101 2.544533 4 C s
102 -2.494425 4 C px 209 -2.485030 8 N s
Vector 221 Occ=0.000000D+00 E= 2.252389D+00
MO Center= -1.5D+00, 2.8D-01, 2.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.117989 3 C s 321 -5.919504 12 H s
10 5.437834 1 O s 43 5.422065 2 C s
130 -5.351972 5 C s 73 5.261285 3 C px
39 -4.607346 2 C s 102 4.543543 4 C px
101 -4.339642 4 C s 12 4.159925 1 O py
Vector 222 Occ=0.000000D+00 E= 2.272343D+00
MO Center= 1.2D+00, 4.4D-01, -1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 11.145666 11 O s 72 -7.713723 3 C s
361 -7.142757 16 H s 68 5.914927 3 C s
302 5.269509 11 O py 213 -5.083301 8 N s
130 5.055257 5 C s 39 -4.888932 2 C s
132 4.892598 5 C py 184 4.434336 7 C s
Vector 223 Occ=0.000000D+00 E= 2.304817D+00
MO Center= 4.5D-01, -4.5D-02, -8.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 -4.786709 11 O s 127 4.467908 5 C px
170 3.945886 6 C dxy 155 3.883531 6 C s
72 3.217019 3 C s 101 3.194345 4 C s
199 2.835338 7 C dxy 301 2.739004 11 O px
97 2.584259 4 C s 43 -2.324820 2 C s
Vector 224 Occ=0.000000D+00 E= 2.349771D+00
MO Center= -6.4D-01, 6.0D-01, 9.6D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.619563 1 O s 300 -8.328943 11 O s
97 5.198204 4 C s 53 -5.086136 2 C dxx
184 -4.955689 7 C s 140 4.824300 5 C dxx
127 4.775089 5 C px 40 4.717383 2 C px
155 4.737692 6 C s 68 -4.485744 3 C s
Vector 225 Occ=0.000000D+00 E= 2.397486D+00
MO Center= -6.7D-01, 6.2D-01, 1.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.948176 1 O s 101 -7.629997 4 C s
126 7.220996 5 C s 43 6.366653 2 C s
157 -5.224401 6 C py 213 -5.090787 8 N s
53 -4.776123 2 C dxx 127 -4.558930 5 C px
140 -3.998857 5 C dxx 300 3.956850 11 O s
Vector 226 Occ=0.000000D+00 E= 2.430708D+00
MO Center= 1.4D+00, -1.8D+00, -3.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.369979 9 O s 217 6.121386 8 N s
213 -5.486024 8 N s 271 4.729102 10 O s
155 -3.337919 6 C s 243 -3.347875 9 O px
72 -2.731570 3 C s 215 2.718842 8 N py
214 -2.548914 8 N px 245 2.184563 9 O pz
Vector 227 Occ=0.000000D+00 E= 2.438193D+00
MO Center= -2.5D-01, -4.0D-01, 1.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.872398 3 C s 83 5.823263 3 C dxy
112 5.836635 4 C dxy 331 5.390124 13 H s
271 4.870836 10 O s 341 -4.808085 14 H s
97 -4.782614 4 C s 126 4.479960 5 C s
242 -4.321828 9 O s 72 4.205273 3 C s
Vector 228 Occ=0.000000D+00 E= 2.460063D+00
MO Center= 9.9D-02, -8.7D-02, 2.1D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -8.520334 3 C s 39 7.981784 2 C s
130 6.336191 5 C s 83 -6.128142 3 C dxy
112 -5.861195 4 C dxy 199 5.669840 7 C dxy
68 -5.580582 3 C s 126 -5.242159 5 C s
97 5.144955 4 C s 170 4.916287 6 C dxy
Vector 229 Occ=0.000000D+00 E= 2.468293D+00
MO Center= 6.0D-01, 6.5D-01, -2.5D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 -6.838812 11 O s 97 6.715496 4 C s
68 -5.544351 3 C s 341 4.571823 14 H s
127 4.404472 5 C px 112 -4.328796 4 C dxy
331 -4.306181 13 H s 83 -4.059446 3 C dxy
141 -4.052554 5 C dxy 114 -3.986714 4 C dyy
Vector 230 Occ=0.000000D+00 E= 2.509626D+00
MO Center= 3.3D-01, -4.2D-01, -2.4D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.863761 4 C s 72 6.349802 3 C s
43 -6.085945 2 C s 130 -4.167940 5 C s
45 -3.771752 2 C py 271 3.502524 10 O s
132 -3.363318 5 C py 159 -3.213412 6 C s
199 -3.085839 7 C dxy 242 -2.973951 9 O s
Vector 231 Occ=0.000000D+00 E= 2.526018D+00
MO Center= -3.7D-01, 5.5D-01, 8.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.451124 3 C s 101 5.250659 4 C s
43 -3.835723 2 C s 130 -3.647948 5 C s
199 -3.210846 7 C dxy 132 -2.947072 5 C py
170 -2.726138 6 C dxy 45 -2.684405 2 C py
351 2.459023 15 H s 159 -2.399751 6 C s
Vector 232 Occ=0.000000D+00 E= 2.601818D+00
MO Center= 1.1D+00, -1.7D+00, -2.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.147244 8 N s 300 -3.848483 11 O s
157 3.500884 6 C py 155 3.449298 6 C s
126 -3.137910 5 C s 127 2.934790 5 C px
169 -2.905403 6 C dxx 228 2.774809 8 N dxy
184 -2.618394 7 C s 275 -2.610897 10 O s
Vector 233 Occ=0.000000D+00 E= 2.658977D+00
MO Center= -2.3D+00, 9.3D-01, 3.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.534885 3 C s 72 -3.387078 3 C s
39 3.058261 2 C s 14 -2.983282 1 O s
130 2.903397 5 C s 199 -2.423426 7 C dxy
351 2.147664 15 H s 44 -2.131186 2 C px
11 -2.019960 1 O px 56 -2.008596 2 C dyy
Vector 234 Occ=0.000000D+00 E= 2.684623D+00
MO Center= 1.2D+00, 9.1D-01, -1.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.630350 5 C s 156 -2.878164 6 C px
185 -2.892233 7 C px 128 -2.771285 5 C py
157 -2.549884 6 C py 97 2.287289 4 C s
304 -2.228369 11 O s 141 2.184116 5 C dxy
184 -2.162339 7 C s 131 2.129908 5 C px
Vector 235 Occ=0.000000D+00 E= 2.710056D+00
MO Center= -7.8D-01, 1.5D+00, 1.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.266848 3 C s 67 1.106844 3 C pz
97 -1.073785 4 C s 184 1.075148 7 C s
155 -0.898271 6 C s 63 -0.815539 3 C pz
96 0.782372 4 C pz 39 -0.730950 2 C s
38 -0.698002 2 C pz 351 0.690588 15 H s
Vector 236 Occ=0.000000D+00 E= 2.738690D+00
MO Center= -6.6D-01, 1.2D+00, 1.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.438595 5 C s 213 -1.413123 8 N s
157 -1.134753 6 C py 96 1.081854 4 C pz
185 -0.917832 7 C px 39 -0.838268 2 C s
38 -0.827036 2 C pz 67 -0.828024 3 C pz
72 0.825140 3 C s 92 -0.772885 4 C pz
Vector 237 Occ=0.000000D+00 E= 2.782350D+00
MO Center= 1.3D-01, 3.5D-01, -1.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.069700 8 N s 72 1.810083 3 C s
213 1.815793 8 N s 246 -1.652035 9 O s
125 1.384322 5 C pz 130 -1.249418 5 C s
300 -1.223691 11 O s 160 -1.064168 6 C px
183 -1.047542 7 C pz 121 -0.956536 5 C pz
Vector 238 Occ=0.000000D+00 E= 2.804681D+00
MO Center= -4.1D-01, 5.3D-01, 6.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.763350 3 C s 101 3.258838 4 C s
130 -2.863298 5 C s 132 -2.511738 5 C py
331 2.354202 13 H s 341 2.047253 14 H s
300 -1.759150 11 O s 40 -1.689908 2 C px
68 1.672298 3 C s 159 -1.671840 6 C s
Vector 239 Occ=0.000000D+00 E= 2.838754D+00
MO Center= -2.5D-01, 1.5D+00, 4.8D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.189403 5 C s 341 -3.629256 14 H s
184 -3.604152 7 C s 40 3.478290 2 C px
331 -3.308272 13 H s 127 -3.201173 5 C px
39 3.087104 2 C s 155 -2.843741 6 C s
128 -2.541206 5 C py 68 -2.407737 3 C s
Vector 240 Occ=0.000000D+00 E= 2.915908D+00
MO Center= -4.5D-01, 9.6D-01, 6.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.557896 3 C s 101 2.517611 4 C s
184 2.270235 7 C s 126 -1.893324 5 C s
43 -1.691696 2 C s 39 -1.489867 2 C s
132 -1.473664 5 C py 156 1.429999 6 C px
130 -1.371224 5 C s 218 -1.375170 8 N px
Vector 241 Occ=0.000000D+00 E= 2.935298D+00
MO Center= -7.8D-01, 1.4D-01, 1.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.071146 7 C s 186 5.480437 7 C py
155 -5.151873 6 C s 157 -4.547797 6 C py
97 4.519759 4 C s 351 4.503998 15 H s
68 -3.659934 3 C s 213 -3.433401 8 N s
275 -2.936515 10 O s 331 -2.932125 13 H s
Vector 242 Occ=0.000000D+00 E= 2.999465D+00
MO Center= -4.7D-01, 7.5D-01, 8.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.513294 8 N s 213 2.073976 8 N s
246 -2.084092 9 O s 275 -1.658067 10 O s
155 -1.598876 6 C s 72 1.539756 3 C s
130 -1.353304 5 C s 39 1.079181 2 C s
159 -1.037325 6 C s 300 -0.839679 11 O s
Vector 243 Occ=0.000000D+00 E= 3.012228D+00
MO Center= -3.7D-01, 8.3D-01, 5.9D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.171629 8 N s 101 -0.854582 4 C s
125 0.833599 5 C pz 213 0.777996 8 N s
86 -0.748122 3 C dyz 96 -0.722242 4 C pz
275 -0.644528 10 O s 72 -0.633396 3 C s
46 -0.626174 2 C pz 67 0.628716 3 C pz
Vector 244 Occ=0.000000D+00 E= 3.036194D+00
MO Center= -3.1D-01, 8.1D-01, 4.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.554055 5 C s 217 -1.501599 8 N s
72 1.476255 3 C s 213 -1.422783 8 N s
157 -1.111200 6 C py 101 1.095910 4 C s
246 0.990657 9 O s 127 -0.946147 5 C px
132 -0.939451 5 C py 130 -0.931002 5 C s
Vector 245 Occ=0.000000D+00 E= 3.088116D+00
MO Center= -1.2D+00, 7.5D-01, 1.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.865326 1 O s 300 6.019364 11 O s
126 4.700171 5 C s 157 -3.927111 6 C py
14 -3.526467 1 O s 101 -3.369748 4 C s
213 -3.357535 8 N s 43 3.153513 2 C s
127 -3.144682 5 C px 155 -2.946665 6 C s
Vector 246 Occ=0.000000D+00 E= 3.148124D+00
MO Center= 9.2D-01, -1.3D+00, -2.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.935799 8 N s 246 -7.975159 9 O s
242 7.798017 9 O s 271 4.888591 10 O s
275 -4.200999 10 O s 161 3.392678 6 C py
155 3.039409 6 C s 160 -2.779362 6 C px
351 -2.366320 15 H s 157 2.342007 6 C py
Vector 247 Occ=0.000000D+00 E= 3.165406D+00
MO Center= -3.7D-01, 1.1D+00, 7.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 2.943127 11 O s 246 -2.707923 9 O s
217 2.517055 8 N s 68 -2.220284 3 C s
155 -2.024432 6 C s 242 1.915066 9 O s
10 1.888633 1 O s 97 -1.593974 4 C s
40 1.386505 2 C px 127 -1.281979 5 C px
Vector 248 Occ=0.000000D+00 E= 3.171807D+00
MO Center= 6.2D-01, -6.1D-01, -6.7D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.076152 10 O s 246 -7.981390 9 O s
97 7.940483 4 C s 300 -6.946864 11 O s
271 -6.881007 10 O s 242 6.554993 9 O s
184 -5.911689 7 C s 155 5.862568 6 C s
68 -5.472741 3 C s 218 4.472476 8 N px
Vector 249 Occ=0.000000D+00 E= 3.179490D+00
MO Center= 1.2D-01, -3.4D-01, 1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.232611 7 C s 275 8.626738 10 O s
300 8.299532 11 O s 68 8.170413 3 C s
97 -7.710304 4 C s 271 -7.430194 10 O s
155 -6.897751 6 C s 10 -5.268357 1 O s
72 -4.857821 3 C s 246 -4.746199 9 O s
Vector 250 Occ=0.000000D+00 E= 3.213700D+00
MO Center= -2.2D-01, 5.7D-01, -4.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.752569 9 O s 242 -5.326784 9 O s
10 4.766595 1 O s 217 -3.410759 8 N s
300 3.344063 11 O s 275 -3.192117 10 O s
218 -3.037812 8 N px 126 2.891636 5 C s
43 2.674092 2 C s 40 2.329231 2 C px
Vector 251 Occ=0.000000D+00 E= 3.215426D+00
MO Center= -5.4D-01, 6.0D-01, 8.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -4.689033 10 O s 246 4.297599 9 O s
126 2.686155 5 C s 300 2.668559 11 O s
218 -2.622738 8 N px 242 -2.545655 9 O s
271 2.453835 10 O s 220 1.815128 8 N pz
127 -1.752272 5 C px 72 1.613809 3 C s
Vector 252 Occ=0.000000D+00 E= 3.242627D+00
MO Center= -4.6D-01, 2.6D-01, 7.4D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.503054 3 C s 130 -5.996447 5 C s
102 5.005000 4 C px 73 4.082919 3 C px
132 -4.031358 5 C py 43 3.425185 2 C s
103 -2.986056 4 C py 44 -2.683569 2 C px
159 -2.361567 6 C s 14 -2.156062 1 O s
Vector 253 Occ=0.000000D+00 E= 3.243512D+00
MO Center= -3.8D-01, 1.0D+00, 6.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.147097 3 C s 184 1.985480 7 C s
97 -1.647135 4 C s 130 -1.515207 5 C s
155 -1.453436 6 C s 43 1.396857 2 C s
102 1.286249 4 C px 103 -1.269753 4 C py
73 1.245935 3 C px 101 -1.138817 4 C s
Vector 254 Occ=0.000000D+00 E= 3.258253D+00
MO Center= 1.4D-01, 8.1D-01, 4.0D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.891763 3 C s 300 4.129317 11 O s
101 3.915664 4 C s 97 -3.619590 4 C s
155 -3.590356 6 C s 43 -3.416029 2 C s
184 2.951456 7 C s 40 -2.874882 2 C px
103 2.718975 4 C py 74 -2.483084 3 C py
Vector 255 Occ=0.000000D+00 E= 3.269170D+00
MO Center= -2.1D-01, 6.7D-01, 3.3D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.804610 6 C s 97 -1.974068 4 C s
242 1.796709 9 O s 184 1.743899 7 C s
68 -1.148935 3 C s 128 1.122938 5 C py
72 1.072639 3 C s 213 -1.061004 8 N s
41 0.976450 2 C py 331 0.868694 13 H s
Vector 256 Occ=0.000000D+00 E= 3.292580D+00
MO Center= -4.6D-01, 5.7D-01, 8.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.107475 4 C s 155 -4.660056 6 C s
101 -4.320730 4 C s 217 4.208245 8 N s
184 -3.225250 7 C s 68 3.182729 3 C s
275 -3.101522 10 O s 43 2.970233 2 C s
72 -2.927451 3 C s 271 2.704837 10 O s
Vector 257 Occ=0.000000D+00 E= 3.296271D+00
MO Center= -4.2D-01, 1.3D+00, 6.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.496407 7 C s 10 -5.536551 1 O s
40 -4.028092 2 C px 39 -3.890307 2 C s
97 -3.828401 4 C s 217 -3.119479 8 N s
300 -3.001605 11 O s 331 2.834134 13 H s
128 2.581280 5 C py 246 2.520507 9 O s
Vector 258 Occ=0.000000D+00 E= 3.312255D+00
MO Center= -7.3D-01, 4.7D-01, 1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.766914 3 C s 97 -4.613603 4 C s
101 4.356882 4 C s 126 4.156777 5 C s
155 4.087749 6 C s 184 -3.952396 7 C s
99 3.722842 4 C py 132 -3.556202 5 C py
130 -3.444059 5 C s 300 2.708307 11 O s
Vector 259 Occ=0.000000D+00 E= 3.328197D+00
MO Center= -4.2D-01, 7.9D-01, 6.3D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.391712 2 C s 10 2.376709 1 O s
40 2.287254 2 C px 72 2.288229 3 C s
157 -2.226498 6 C py 271 2.148565 10 O s
214 1.860441 8 N px 127 -1.792206 5 C px
130 -1.770272 5 C s 156 -1.619698 6 C px
Vector 260 Occ=0.000000D+00 E= 3.356110D+00
MO Center= -9.9D-01, 1.1D+00, 1.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.195318 2 C s 184 -5.172575 7 C s
10 4.373579 1 O s 126 -4.278845 5 C s
186 -3.579162 7 C py 155 3.332160 6 C s
351 -3.082214 15 H s 72 -2.962661 3 C s
157 2.735341 6 C py 40 2.557701 2 C px
Vector 261 Occ=0.000000D+00 E= 3.383184D+00
MO Center= -1.9D-01, 7.2D-01, 4.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.886376 3 C s 101 7.926988 4 C s
130 -6.236866 5 C s 43 -5.141877 2 C s
132 -5.017773 5 C py 159 -4.426429 6 C s
45 -3.912416 2 C py 160 -3.340419 6 C px
189 3.330266 7 C px 188 -3.310928 7 C s
Vector 262 Occ=0.000000D+00 E= 3.398471D+00
MO Center= 1.3D-01, 3.0D-01, -1.1D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.470474 5 C s 39 -5.101183 2 C s
72 -4.343877 3 C s 217 -4.138106 8 N s
68 4.052375 3 C s 97 -4.054110 4 C s
186 3.429189 7 C py 130 3.305079 5 C s
157 -3.282429 6 C py 132 3.262687 5 C py
Vector 263 Occ=0.000000D+00 E= 3.428943D+00
MO Center= -6.8D-01, 6.3D-01, 8.9D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.589763 2 C s 127 6.013792 5 C px
155 5.925874 6 C s 68 -5.399650 3 C s
184 -5.202377 7 C s 97 4.544368 4 C s
157 3.941005 6 C py 300 -3.728797 11 O s
126 -3.259394 5 C s 156 -3.182772 6 C px
Vector 264 Occ=0.000000D+00 E= 3.450745D+00
MO Center= -1.3D-01, 1.1D+00, 4.3D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.115736 4 C s 68 -1.011222 3 C s
115 -0.954310 4 C dyz 39 0.851451 2 C s
144 -0.846065 5 C dyz 84 -0.835957 3 C dxz
100 0.818886 4 C pz 109 0.805186 4 C dyz
78 0.771246 3 C dxz 138 0.766942 5 C dyz
Vector 265 Occ=0.000000D+00 E= 3.468402D+00
MO Center= -5.7D-01, 5.9D-01, 9.4D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -4.690922 4 C s 68 4.343484 3 C s
155 -4.013380 6 C s 184 3.930461 7 C s
126 3.857599 5 C s 39 -3.784439 2 C s
127 -2.983265 5 C px 217 -2.658671 8 N s
99 2.572345 4 C py 271 -2.416088 10 O s
Vector 266 Occ=0.000000D+00 E= 3.476247D+00
MO Center= -3.3D-01, 7.4D-01, 5.9D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.343069 2 C s 184 -3.061132 7 C s
101 1.999833 4 C s 72 1.943947 3 C s
68 -1.759256 3 C s 155 1.650250 6 C s
10 -1.503123 1 O s 300 -1.482395 11 O s
271 1.414926 10 O s 242 -1.305729 9 O s
Vector 267 Occ=0.000000D+00 E= 3.484483D+00
MO Center= -2.3D-01, 6.4D-01, 2.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.141157 3 C s 97 -11.092669 4 C s
39 -10.899745 2 C s 126 10.323826 5 C s
155 -8.944523 6 C s 184 7.608010 7 C s
40 -5.077328 2 C px 70 -4.998124 3 C py
99 4.334585 4 C py 186 4.182835 7 C py
Vector 268 Occ=0.000000D+00 E= 3.490738D+00
MO Center= -6.0D-01, 6.2D-01, 9.6D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.841402 2 C s 68 -4.467317 3 C s
184 -3.927980 7 C s 97 3.737942 4 C s
155 3.073751 6 C s 126 -2.875161 5 C s
40 2.377569 2 C px 70 2.085982 3 C py
186 -1.688481 7 C py 10 1.598674 1 O s
Vector 269 Occ=0.000000D+00 E= 3.503767D+00
MO Center= -4.4D-01, 6.2D-01, 6.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.356310 2 C s 68 -14.618188 3 C s
126 -12.628386 5 C s 184 -11.801127 7 C s
97 11.698817 4 C s 155 11.255111 6 C s
186 -6.258681 7 C py 40 6.153457 2 C px
70 5.986472 3 C py 157 4.845979 6 C py
Vector 270 Occ=0.000000D+00 E= 3.565398D+00
MO Center= -1.8D-01, 7.1D-01, 3.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.268425 2 C s 68 -4.587820 3 C s
184 -2.735555 7 C s 70 2.641139 3 C py
40 2.578692 2 C px 72 2.459241 3 C s
128 2.306230 5 C py 93 -2.038635 4 C s
141 -2.007478 5 C dxy 102 1.737087 4 C px
Vector 271 Occ=0.000000D+00 E= 3.599383D+00
MO Center= -3.4D-01, 6.3D-01, 6.5D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.381206 5 C s 97 -4.763471 4 C s
155 -3.961626 6 C s 157 -2.183976 6 C py
68 2.125399 3 C s 186 2.103770 7 C py
198 -2.018157 7 C dxx 127 -1.783452 5 C px
56 1.716136 2 C dyy 142 -1.724211 5 C dxz
Vector 272 Occ=0.000000D+00 E= 3.615030D+00
MO Center= -4.4D-01, 1.1D+00, 8.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.567968 5 C s 155 -4.394908 6 C s
184 3.929158 7 C s 97 -3.512249 4 C s
39 -2.921037 2 C s 68 2.671560 3 C s
127 -2.118635 5 C px 99 2.015684 4 C py
331 2.017092 13 H s 341 -1.896093 14 H s
Vector 273 Occ=0.000000D+00 E= 3.629629D+00
MO Center= -4.1D-01, 6.6D-01, 8.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.354669 6 C s 184 -3.566294 7 C s
126 -3.543720 5 C s 156 -3.464972 6 C px
185 -3.404075 7 C px 331 -3.143528 13 H s
114 -3.061721 4 C dyy 85 2.996470 3 C dyy
341 2.724987 14 H s 97 2.440557 4 C s
Vector 274 Occ=0.000000D+00 E= 3.641359D+00
MO Center= -3.8D-01, 1.4D+00, 6.4D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.540264 6 C s 184 -6.498770 7 C s
126 -5.970066 5 C s 97 5.834688 4 C s
99 -4.706163 4 C py 39 4.488112 2 C s
40 4.293090 2 C px 68 -4.254108 3 C s
127 4.096071 5 C px 70 3.973382 3 C py
Vector 275 Occ=0.000000D+00 E= 3.684928D+00
MO Center= -6.4D-01, 5.8D-01, 1.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.700841 5 C s 157 -5.410390 6 C py
127 -4.852086 5 C px 97 -4.105155 4 C s
155 -3.899699 6 C s 300 3.140666 11 O s
54 -3.060725 2 C dxy 217 -2.583205 8 N s
213 -2.382121 8 N s 141 2.323254 5 C dxy
Vector 276 Occ=0.000000D+00 E= 3.695925D+00
MO Center= -1.2D+00, 1.4D+00, 1.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.942261 6 C s 127 1.295687 5 C px
126 -1.155913 5 C s 54 0.978107 2 C dxy
184 -0.941025 7 C s 300 -0.941922 11 O s
326 0.918836 12 H pz 97 0.889373 4 C s
160 -0.847602 6 C px 57 0.815471 2 C dyz
Vector 277 Occ=0.000000D+00 E= 3.741548D+00
MO Center= 3.8D-01, 1.2D+00, -8.6D-05, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.669314 6 C s 39 1.409368 2 C s
184 -1.386703 7 C s 144 1.331789 5 C dyz
126 -1.307463 5 C s 57 -1.269613 2 C dyz
68 -1.203507 3 C s 97 1.091006 4 C s
275 -1.003848 10 O s 171 0.966023 6 C dxz
Vector 278 Occ=0.000000D+00 E= 3.747713D+00
MO Center= 2.3D-01, -3.2D-01, -3.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.325675 3 C s 102 3.016218 4 C px
54 -2.740608 2 C dxy 132 -2.449105 5 C py
130 -2.242931 5 C s 69 -2.032398 3 C px
41 -1.836078 2 C py 111 1.774057 4 C dxx
43 1.747118 2 C s 218 -1.721436 8 N px
Vector 279 Occ=0.000000D+00 E= 3.824663D+00
MO Center= -1.9D-01, 3.8D-01, 2.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.287031 6 C s 126 -15.987214 5 C s
39 15.754744 2 C s 184 -15.317647 7 C s
97 13.374093 4 C s 68 -13.174803 3 C s
40 5.749249 2 C px 70 5.364238 3 C py
99 -5.358486 4 C py 127 5.150691 5 C px
Vector 280 Occ=0.000000D+00 E= 3.839465D+00
MO Center= -3.5D-01, 2.6D+00, 7.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.826520 10 O s 346 -0.820555 14 H pz
126 0.798295 5 C s 336 -0.778031 13 H pz
155 -0.762670 6 C s 39 -0.745104 2 C s
349 0.682113 14 H pz 339 0.641020 13 H pz
68 0.636540 3 C s 184 0.599508 7 C s
Vector 281 Occ=0.000000D+00 E= 3.850586D+00
MO Center= -2.3D-02, 4.8D-01, 1.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -12.924792 6 C s 126 12.797928 5 C s
39 -11.448855 2 C s 184 10.713498 7 C s
68 10.533487 3 C s 97 -10.123530 4 C s
127 -6.323990 5 C px 157 -5.559099 6 C py
112 -5.063349 4 C dxy 40 -4.861696 2 C px
Vector 282 Occ=0.000000D+00 E= 3.886302D+00
MO Center= -7.6D-01, 2.0D+00, 1.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.895294 4 C s 43 0.890530 2 C s
336 0.796518 13 H pz 86 0.759768 3 C dyz
339 -0.743902 13 H pz 346 -0.657329 14 H pz
349 0.626145 14 H pz 155 -0.622540 6 C s
80 -0.580445 3 C dyz 112 -0.551912 4 C dxy
Vector 283 Occ=0.000000D+00 E= 3.900147D+00
MO Center= -2.4D-01, 3.7D-01, 5.6D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.617442 5 C s 83 -2.897754 3 C dxy
101 -2.776593 4 C s 112 -2.573424 4 C dxy
155 -2.543165 6 C s 39 -2.435854 2 C s
43 2.217296 2 C s 199 2.018380 7 C dxy
300 1.865268 11 O s 72 -1.855690 3 C s
Vector 284 Occ=0.000000D+00 E= 3.907753D+00
MO Center= -1.2D-01, 6.1D-01, 6.1D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.507620 4 C s 43 -2.922887 2 C s
83 2.587319 3 C dxy 126 -2.049284 5 C s
72 1.989363 3 C s 112 1.974281 4 C dxy
199 -1.945892 7 C dxy 45 -1.681856 2 C py
300 -1.610326 11 O s 155 1.548841 6 C s
Vector 285 Occ=0.000000D+00 E= 3.916080D+00
MO Center= -1.7D+00, 1.2D+00, 2.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.690896 3 C s 101 5.988964 4 C s
130 -5.321996 5 C s 132 -3.857296 5 C py
43 -3.648743 2 C s 159 -3.574170 6 C s
184 3.155902 7 C s 10 -2.576648 1 O s
68 -2.486944 3 C s 188 -2.498750 7 C s
Vector 286 Occ=0.000000D+00 E= 3.961175D+00
MO Center= -1.0D+00, 9.3D-01, 1.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.889765 3 C s 184 5.559549 7 C s
39 -5.073523 2 C s 97 -4.529054 4 C s
155 -4.431966 6 C s 64 -4.218989 3 C s
331 3.496588 13 H s 82 -2.884218 3 C dxx
70 -2.791581 3 C py 85 -2.715718 3 C dyy
Vector 287 Occ=0.000000D+00 E= 3.975120D+00
MO Center= -4.4D-01, 9.3D-01, 7.5D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.339245 7 C s 97 -4.473197 4 C s
341 -3.480679 14 H s 180 -3.321917 7 C s
351 3.068675 15 H s 155 -2.854069 6 C s
112 2.838129 4 C dxy 93 2.798247 4 C s
114 2.658448 4 C dyy 201 -2.641953 7 C dyy
Vector 288 Occ=0.000000D+00 E= 4.013045D+00
MO Center= -3.2D-01, 8.9D-01, 6.7D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.009117 5 C s 155 -6.839825 6 C s
72 3.453387 3 C s 83 3.392953 3 C dxy
97 -3.373215 4 C s 68 2.935455 3 C s
331 2.877818 13 H s 157 -2.552577 6 C py
53 2.278984 2 C dxx 85 -2.211826 3 C dyy
Vector 289 Occ=0.000000D+00 E= 4.036811D+00
MO Center= -2.4D-01, 6.7D-01, 4.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.259621 4 C s 68 -6.044109 3 C s
126 -4.840821 5 C s 43 4.677828 2 C s
351 4.019642 15 H s 341 3.830919 14 H s
101 -3.613813 4 C s 114 -3.516803 4 C dyy
331 -3.474560 13 H s 199 -3.425180 7 C dxy
Vector 290 Occ=0.000000D+00 E= 4.073304D+00
MO Center= -1.2D+00, 6.5D-01, 1.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -4.532832 4 C s 43 4.484194 2 C s
73 3.355389 3 C px 155 3.230147 6 C s
39 -2.377007 2 C s 45 2.208089 2 C py
102 2.026178 4 C px 130 -1.709892 5 C s
184 1.685813 7 C s 170 -1.671279 6 C dxy
Vector 291 Occ=0.000000D+00 E= 4.118558D+00
MO Center= -3.5D-01, 1.2D+00, 6.8D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -8.742149 3 C s 39 8.324487 2 C s
184 -3.697175 7 C s 35 -3.101329 2 C s
72 2.983061 3 C s 40 2.843819 2 C px
97 2.400517 4 C s 83 2.294968 3 C dxy
56 -2.143188 2 C dyy 70 2.097590 3 C py
Vector 292 Occ=0.000000D+00 E= 4.144144D+00
MO Center= 8.2D-01, 9.0D-01, -7.1D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.872621 3 C s 130 -4.990914 5 C s
102 4.819910 4 C px 68 4.486698 3 C s
43 4.324827 2 C s 73 3.684796 3 C px
97 -3.291746 4 C s 132 -2.976636 5 C py
101 -2.951420 4 C s 70 -2.841022 3 C py
Vector 293 Occ=0.000000D+00 E= 4.148850D+00
MO Center= 1.9D-01, 1.0D+00, 6.3D-04, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -7.254038 4 C s 68 6.947576 3 C s
101 -5.746846 4 C s 43 5.028416 2 C s
39 -4.587512 2 C s 184 4.521005 7 C s
64 -4.402742 3 C s 93 3.797265 4 C s
126 3.675934 5 C s 180 -3.682390 7 C s
Vector 294 Occ=0.000000D+00 E= 4.190718D+00
MO Center= -2.4D-01, 5.6D-01, 5.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.798197 4 C s 43 6.089398 2 C s
101 -5.953762 4 C s 112 5.063823 4 C dxy
126 -4.681841 5 C s 155 -3.937615 6 C s
184 3.778680 7 C s 341 -3.794924 14 H s
73 3.688500 3 C px 83 3.566925 3 C dxy
Vector 295 Occ=0.000000D+00 E= 4.209761D+00
MO Center= -9.3D-01, 2.0D+00, 1.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -6.401149 6 C s 98 6.115315 4 C px
69 5.472684 3 C px 97 -5.070901 4 C s
128 -4.698252 5 C py 68 4.379824 3 C s
10 -3.368272 1 O s 126 3.054689 5 C s
72 2.826572 3 C s 101 2.761377 4 C s
Vector 296 Occ=0.000000D+00 E= 4.227386D+00
MO Center= -6.9D-01, 1.3D+00, 1.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.776749 7 C s 41 5.272460 2 C py
69 4.275720 3 C px 98 3.887064 4 C px
300 3.045429 11 O s 39 -2.928649 2 C s
127 -2.785611 5 C px 186 2.525341 7 C py
155 -2.200913 6 C s 185 -2.183330 7 C px
Vector 297 Occ=0.000000D+00 E= 4.299014D+00
MO Center= -6.8D-02, -1.4D-01, 1.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.555595 2 C dyy 127 3.481391 5 C px
97 2.915415 4 C s 156 -2.917884 6 C px
199 2.549991 7 C dxy 126 -2.242736 5 C s
155 2.185366 6 C s 35 2.130285 2 C s
198 -2.112457 7 C dxx 39 -2.098726 2 C s
Vector 298 Occ=0.000000D+00 E= 4.391291D+00
MO Center= -4.6D-01, -6.7D-01, 7.5D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 7.932536 6 C px 185 7.661772 7 C px
128 6.940345 5 C py 41 -6.463413 2 C py
72 5.183840 3 C s 130 -4.241916 5 C s
69 -4.011055 3 C px 155 -4.029970 6 C s
98 -3.802084 4 C px 102 3.524854 4 C px
Vector 299 Occ=0.000000D+00 E= 4.485747D+00
MO Center= -1.8D-01, 5.6D-01, 2.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 -6.676611 5 C dyy 170 6.603894 6 C dxy
56 6.489327 2 C dyy 199 5.790931 7 C dxy
126 5.740346 5 C s 64 -5.614419 3 C s
93 5.636791 4 C s 169 5.499804 6 C dxx
39 -5.308514 2 C s 111 5.282645 4 C dxx
Vector 300 Occ=0.000000D+00 E= 4.542646D+00
MO Center= -3.8D-01, 3.9D-01, 5.8D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.233544 7 C s 331 4.458812 13 H s
199 4.386917 7 C dxy 351 -4.350450 15 H s
39 -3.700393 2 C s 126 3.593537 5 C s
97 -3.064937 4 C s 170 3.045831 6 C dxy
83 2.783096 3 C dxy 85 -2.795942 3 C dyy
Vector 301 Occ=0.000000D+00 E= 4.625486D+00
MO Center= 4.2D-01, -2.9D-01, -6.4D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.343605 4 C dxy 97 3.313320 4 C s
213 2.892650 8 N s 341 -2.292285 14 H s
169 -2.228484 6 C dxx 143 2.202102 5 C dyy
180 2.189863 7 C s 184 -2.198296 7 C s
198 1.974775 7 C dxx 73 -1.681488 3 C px
Vector 302 Occ=0.000000D+00 E= 4.694859D+00
MO Center= -7.0D-02, 4.1D-01, 6.1D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.196985 4 C s 184 -3.359138 7 C s
68 -3.259034 3 C s 127 3.235298 5 C px
341 -3.160713 14 H s 331 2.806372 13 H s
112 2.745757 4 C dxy 155 2.692469 6 C s
40 2.623622 2 C px 114 2.634845 4 C dyy
Vector 303 Occ=0.000000D+00 E= 4.758874D+00
MO Center= 3.4D-01, -7.1D-01, -5.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -4.036115 8 N s 126 3.926097 5 C s
184 3.711004 7 C s 157 -3.019928 6 C py
97 -2.596052 4 C s 39 -2.375081 2 C s
186 1.946004 7 C py 68 1.930989 3 C s
127 -1.901179 5 C px 199 1.681682 7 C dxy
Vector 304 Occ=0.000000D+00 E= 4.783559D+00
MO Center= 9.0D-01, -1.7D+00, -1.4D-01, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.090620 7 C s 156 3.063944 6 C px
126 -2.362280 5 C s 128 1.901083 5 C py
39 -1.803633 2 C s 185 1.775275 7 C px
225 1.621168 8 N dyz 231 -1.525093 8 N dyz
40 -1.314047 2 C px 157 1.220301 6 C py
Vector 305 Occ=0.000000D+00 E= 4.817963D+00
MO Center= -1.1D-02, 1.5D-01, 2.7D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 3.134941 7 C dxy 43 2.907370 2 C s
170 2.764057 6 C dxy 102 2.541261 4 C px
72 2.223647 3 C s 351 -1.945482 15 H s
68 1.915807 3 C s 101 -1.809091 4 C s
112 -1.749485 4 C dxy 143 -1.750500 5 C dyy
Vector 306 Occ=0.000000D+00 E= 4.883135D+00
MO Center= 1.2D-01, -1.4D-01, -1.4D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.213059 3 C s 126 1.157749 5 C s
155 -0.941380 6 C s 299 0.930075 11 O pz
130 -0.916200 5 C s 9 0.896303 1 O pz
133 -0.858876 5 C pz 102 0.844489 4 C px
68 0.780983 3 C s 295 -0.745410 11 O pz
Vector 307 Occ=0.000000D+00 E= 4.912984D+00
MO Center= -1.6D+00, 2.0D-01, 2.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -1.329878 3 C s 9 1.289847 1 O pz
275 1.288080 10 O s 246 -1.129660 9 O s
218 1.096673 8 N px 5 -1.023467 1 O pz
46 -0.991247 2 C pz 13 -0.936053 1 O pz
132 0.925522 5 C py 102 -0.914049 4 C px
Vector 308 Occ=0.000000D+00 E= 4.921949D+00
MO Center= 4.7D-01, -2.3D+00, 3.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.058139 3 C s 217 2.889138 8 N s
130 -2.538254 5 C s 132 -2.212753 5 C py
161 2.015670 6 C py 102 1.952570 4 C px
73 1.658910 3 C px 159 -1.501936 6 C s
213 -1.314219 8 N s 190 -1.255704 7 C py
Vector 309 Occ=0.000000D+00 E= 4.927134D+00
MO Center= 1.8D+00, -1.3D+00, -5.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.483693 3 C s 246 -2.387387 9 O s
160 -2.178465 6 C px 217 2.178284 8 N s
130 -2.148831 5 C s 218 2.083857 8 N px
189 1.505974 7 C px 159 -1.454143 6 C s
184 1.383944 7 C s 156 1.252044 6 C px
Vector 310 Occ=0.000000D+00 E= 4.949200D+00
MO Center= 1.3D+00, -1.2D+00, -3.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.004104 3 C s 101 3.166171 4 C s
130 -2.382605 5 C s 275 -2.171529 10 O s
43 -2.121440 2 C s 132 -1.901842 5 C py
45 -1.854595 2 C py 159 -1.840386 6 C s
97 1.790587 4 C s 246 1.641467 9 O s
Vector 311 Occ=0.000000D+00 E= 4.983646D+00
MO Center= -9.3D-01, -1.3D-01, 1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.163950 2 C s 54 1.787313 2 C dxy
101 -1.745414 4 C s 64 -1.582796 3 C s
73 1.472565 3 C px 102 1.477508 4 C px
190 -1.407285 7 C py 182 1.397584 7 C py
85 -1.341448 3 C dyy 37 1.313003 2 C py
Vector 312 Occ=0.000000D+00 E= 5.011953D+00
MO Center= 6.7D-01, -6.3D-01, -9.5D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -3.281566 8 N s 170 3.216308 6 C dxy
83 -2.307440 3 C dxy 199 2.088805 7 C dxy
213 1.893968 8 N s 43 1.784982 2 C s
246 1.745077 9 O s 157 1.716634 6 C py
112 -1.707076 4 C dxy 275 1.634776 10 O s
Vector 313 Occ=0.000000D+00 E= 5.022064D+00
MO Center= -8.6D-02, 7.6D-01, 3.2D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.489157 3 C s 83 2.421406 3 C dxy
112 2.363412 4 C dxy 130 -2.018268 5 C s
184 -1.999085 7 C s 102 1.935769 4 C px
73 1.749365 3 C px 341 -1.725917 14 H s
331 1.706726 13 H s 132 -1.677431 5 C py
Vector 314 Occ=0.000000D+00 E= 5.145608D+00
MO Center= -1.0D-01, 6.3D-01, 1.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -3.160214 5 C dxy 170 3.120278 6 C dxy
124 2.991410 5 C py 213 -2.621726 8 N s
199 2.462449 7 C dxy 184 2.412110 7 C s
37 -2.318631 2 C py 54 -2.304697 2 C dxy
155 -2.303145 6 C s 126 2.285472 5 C s
Vector 315 Occ=0.000000D+00 E= 5.179161D+00
MO Center= 3.6D-01, -9.4D-01, -6.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.618725 8 N s 126 -4.974014 5 C s
184 -4.288220 7 C s 155 3.807477 6 C s
169 -3.538017 6 C dxx 151 -3.400103 6 C s
217 -3.412361 8 N s 157 3.325960 6 C py
97 3.108384 4 C s 170 -2.977661 6 C dxy
Vector 316 Occ=0.000000D+00 E= 5.353206D+00
MO Center= 1.1D+00, -1.9D+00, -2.2D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 -3.652949 6 C py 126 3.415222 5 C s
228 3.240395 8 N dxy 213 -3.002070 8 N s
155 -2.959744 6 C s 184 2.808909 7 C s
215 -2.762800 8 N py 156 1.956462 6 C px
127 -1.775326 5 C px 151 1.657547 6 C s
Vector 317 Occ=0.000000D+00 E= 5.399336D+00
MO Center= 8.0D-01, -1.7D+00, -9.3D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 2.876223 6 C dxy 184 -2.488262 7 C s
169 -2.264858 6 C dxx 101 -2.194116 4 C s
43 1.907909 2 C s 230 1.877883 8 N dyy
180 1.830879 7 C s 227 -1.753258 8 N dxx
228 1.744842 8 N dxy 127 1.732349 5 C px
Vector 318 Occ=0.000000D+00 E= 5.589207D+00
MO Center= -2.0D+00, 8.4D-01, 2.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.560976 7 C s 40 -2.165125 2 C px
53 -1.955145 2 C dxx 199 1.626744 7 C dxy
83 -1.575273 3 C dxy 8 1.512465 1 O py
39 -1.304010 2 C s 331 -1.264724 13 H s
68 1.198952 3 C s 186 1.120705 7 C py
Vector 319 Occ=0.000000D+00 E= 5.662327D+00
MO Center= 1.2D+00, 8.3D-01, -1.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.816764 6 C s 184 -5.853869 7 C s
126 -4.346715 5 C s 157 3.897300 6 C py
127 3.729527 5 C px 97 3.521014 4 C s
39 3.201454 2 C s 186 -3.135079 7 C py
68 -2.934930 3 C s 170 -2.617659 6 C dxy
Vector 320 Occ=0.000000D+00 E= 6.015426D+00
MO Center= -8.9D-01, 7.5D-01, 1.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.232558 3 C s 101 3.606660 4 C s
130 -2.841753 5 C s 43 -2.622907 2 C s
155 -2.255753 6 C s 132 -2.072222 5 C py
45 -1.919002 2 C py 127 -1.924511 5 C px
97 -1.853711 4 C s 213 -1.783386 8 N s
Vector 321 Occ=0.000000D+00 E= 6.081961D+00
MO Center= -3.7D-02, 6.0D-01, 8.7D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.213908 3 C s 97 -3.150796 4 C s
112 -3.074881 4 C dxy 83 -3.001388 3 C dxy
199 2.629920 7 C dxy 184 2.522049 7 C s
56 2.453498 2 C dyy 143 -2.352026 5 C dyy
170 2.341387 6 C dxy 155 -2.072088 6 C s
Vector 322 Occ=0.000000D+00 E= 6.108288D+00
MO Center= 1.1D+00, -1.7D+00, -1.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.746527 4 C s 170 -2.722511 6 C dxy
184 -2.533045 7 C s 143 2.455729 5 C dyy
126 -2.332050 5 C s 155 2.283428 6 C s
68 -2.071840 3 C s 39 1.999710 2 C s
213 -1.969604 8 N s 169 -1.929912 6 C dxx
Vector 323 Occ=0.000000D+00 E= 6.269691D+00
MO Center= 1.2D+00, -2.1D+00, -2.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 1.850380 8 N px 212 -1.387680 8 N pz
239 1.348947 9 O px 246 -1.323766 9 O s
275 1.296778 10 O s 258 1.257683 9 O dxz
228 -1.038156 8 N dxy 269 1.027066 10 O py
256 -0.983408 9 O dxx 214 0.963191 8 N px
Vector 324 Occ=0.000000D+00 E= 6.625063D+00
MO Center= 9.8D-01, -2.3D+00, -6.0D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 -1.246392 6 C py 184 1.210138 7 C s
213 -1.198583 8 N s 126 1.166309 5 C s
39 -1.031366 2 C s 217 -0.892042 8 N s
254 -0.870665 9 O dyz 281 -0.828106 10 O dxz
72 0.731135 3 C s 186 0.713346 7 C py
Vector 325 Occ=0.000000D+00 E= 6.661226D+00
MO Center= 1.3D+00, -2.1D+00, -3.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.552080 3 C s 130 -1.276175 5 C s
254 -1.249910 9 O dyz 156 1.135348 6 C px
126 -1.004570 5 C s 184 0.986588 7 C s
132 -0.896079 5 C py 102 0.873392 4 C px
251 -0.829147 9 O dxy 283 -0.794823 10 O dyz
Vector 326 Occ=0.000000D+00 E= 6.706056D+00
MO Center= 1.3D+00, -2.1D+00, -2.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.628219 8 N s 213 1.092613 8 N s
157 1.038683 6 C py 72 -1.032287 3 C s
155 -0.936721 6 C s 156 -0.936226 6 C px
161 0.760187 6 C py 253 -0.727545 9 O dyy
215 0.698072 8 N py 280 0.681076 10 O dxy
Vector 327 Occ=0.000000D+00 E= 6.721327D+00
MO Center= 1.1D+00, -2.2D+00, -1.3D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.432978 7 C s 39 -1.717638 2 C s
72 -1.273825 3 C s 214 -1.166025 8 N px
156 1.023656 6 C px 242 1.021728 9 O s
280 0.984360 10 O dxy 126 -0.964535 5 C s
186 0.940656 7 C py 271 -0.908775 10 O s
Vector 328 Occ=0.000000D+00 E= 6.735154D+00
MO Center= -1.2D+00, 6.7D-01, 1.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.565873 1 O dyz 312 1.146545 11 O dyz
28 -0.948751 1 O dyz 318 -0.695539 11 O dyz
72 0.446824 3 C s 217 0.382596 8 N s
57 0.346992 2 C dyz 102 0.345679 4 C px
130 -0.342015 5 C s 132 -0.316508 5 C py
Vector 329 Occ=0.000000D+00 E= 6.755651D+00
MO Center= 3.7D-01, 7.1D-01, -3.4D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
312 1.560565 11 O dyz 22 -1.172535 1 O dyz
318 -0.971334 11 O dyz 72 0.765727 3 C s
28 0.727487 1 O dyz 130 -0.564655 5 C s
144 0.495527 5 C dyz 132 -0.472842 5 C py
102 0.453389 4 C px 57 -0.396978 2 C dyz
Vector 330 Occ=0.000000D+00 E= 6.800136D+00
MO Center= -1.9D+00, 7.0D-01, 2.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.686246 1 O dxz 26 -1.115146 1 O dxz
310 -0.926753 11 O dxz 55 -0.618303 2 C dxz
316 0.611949 11 O dxz 142 0.341898 5 C dxz
184 0.284248 7 C s 13 -0.266540 1 O pz
18 0.228944 1 O dxx 23 -0.228252 1 O dzz
Vector 331 Occ=0.000000D+00 E= 6.816929D+00
MO Center= 1.2D+00, -2.0D+00, -1.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -0.951412 10 O dyz 39 0.925768 2 C s
170 -0.901482 6 C dxy 184 -0.778231 7 C s
280 -0.763619 10 O dxy 213 0.739880 8 N s
289 0.709435 10 O dyz 199 -0.625045 7 C dxy
250 -0.591470 9 O dxx 97 0.581287 4 C s
Vector 332 Occ=0.000000D+00 E= 6.821672D+00
MO Center= 1.0D+00, 4.8D-01, -1.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 1.609957 11 O dxz 316 -1.098061 11 O dxz
20 0.926225 1 O dxz 142 -0.751966 5 C dxz
26 -0.633660 1 O dxz 55 -0.418785 2 C dxz
170 0.414968 6 C dxy 72 0.352336 3 C s
173 -0.353272 6 C dyz 303 0.312336 11 O pz
Vector 333 Occ=0.000000D+00 E= 6.861522D+00
MO Center= 1.1D+00, -2.3D+00, -1.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -2.303642 6 C px 126 2.239543 5 C s
184 -1.994713 7 C s 128 -1.529199 5 C py
157 -1.487986 6 C py 185 -1.157529 7 C px
72 1.054528 3 C s 101 1.049489 4 C s
214 0.900739 8 N px 43 -0.701331 2 C s
Vector 334 Occ=0.000000D+00 E= 6.907883D+00
MO Center= 1.2D+00, -2.2D+00, -2.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.616098 7 C s 156 1.149840 6 C px
251 -1.025769 9 O dxy 281 -0.854811 10 O dxz
39 -0.744223 2 C s 254 0.709709 9 O dyz
257 0.708853 9 O dxy 128 0.683371 5 C py
185 0.668939 7 C px 287 0.571530 10 O dxz
Vector 335 Occ=0.000000D+00 E= 7.053002D+00
MO Center= 1.2D+00, -2.2D+00, -1.9D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.613225 8 N s 157 2.036034 6 C py
215 1.837057 8 N py 126 -1.160856 5 C s
184 -1.151009 7 C s 251 -1.143626 9 O dxy
257 1.073070 9 O dxy 186 -1.036381 7 C py
39 1.012544 2 C s 156 -0.948417 6 C px
Vector 336 Occ=0.000000D+00 E= 7.104764D+00
MO Center= -1.6D+00, 7.0D-01, 2.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.120165 1 O s 101 -2.709654 4 C s
72 -2.562286 3 C s 300 2.086584 11 O s
54 1.915324 2 C dxy 43 1.841780 2 C s
12 1.686138 1 O py 184 -1.664378 7 C s
130 1.500558 5 C s 321 -1.379818 12 H s
Vector 337 Occ=0.000000D+00 E= 7.160233D+00
MO Center= 7.7D-01, 6.8D-01, -9.4D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.392220 11 O s 155 -3.521933 6 C s
72 -3.109840 3 C s 184 2.765135 7 C s
10 -2.391389 1 O s 141 -2.187195 5 C dxy
130 2.049309 5 C s 132 2.050705 5 C py
302 2.003361 11 O py 98 1.817982 4 C px
Vector 338 Occ=0.000000D+00 E= 7.239786D+00
MO Center= -1.2D+00, 4.0D-01, 1.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.662108 1 O s 300 3.518950 11 O s
72 -3.407391 3 C s 130 2.393042 5 C s
40 2.338084 2 C px 101 -2.326416 4 C s
213 -2.183235 8 N s 127 -1.930444 5 C px
35 -1.907027 2 C s 132 1.784519 5 C py
Vector 339 Occ=0.000000D+00 E= 7.248657D+00
MO Center= 1.1D+00, -2.1D+00, -1.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -3.996074 10 O s 242 3.850661 9 O s
214 -2.794066 8 N px 216 1.914893 8 N pz
126 -1.815155 5 C s 273 -1.500335 10 O py
300 -1.398704 11 O s 215 -1.349105 8 N py
243 -1.304347 9 O px 156 1.136209 6 C px
Vector 340 Occ=0.000000D+00 E= 7.254419D+00
MO Center= 2.1D-01, 4.5D-01, -3.8D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 -4.474829 11 O s 10 4.265050 1 O s
68 -3.879116 3 C s 97 3.831298 4 C s
155 3.677625 6 C s 184 -3.573858 7 C s
39 2.393043 2 C s 35 -2.227752 2 C s
122 2.071616 5 C s 126 -2.071542 5 C s
Vector 341 Occ=0.000000D+00 E= 7.277528D+00
MO Center= 1.3D+00, -1.5D+00, -1.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.418150 11 O s 127 -3.791181 5 C px
97 -3.508674 4 C s 126 3.397745 5 C s
184 3.320935 7 C s 157 -3.150268 6 C py
217 -3.020070 8 N s 271 -2.896511 10 O s
242 -2.657203 9 O s 215 -2.430095 8 N py
Vector 342 Occ=0.000000D+00 E= 7.357968D+00
MO Center= -1.8D+00, 7.0D-01, 2.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.171437 1 O px 40 1.929405 2 C px
68 -1.887563 3 C s 127 -1.811775 5 C px
53 -1.686270 2 C dxx 10 1.550117 1 O s
43 -1.519141 2 C s 101 1.474970 4 C s
14 1.415948 1 O s 321 1.408113 12 H s
Vector 343 Occ=0.000000D+00 E= 7.375833D+00
MO Center= 1.0D+00, 5.7D-01, -1.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.247121 4 C s 68 -2.535909 3 C s
72 -2.525861 3 C s 127 2.258068 5 C px
130 2.133496 5 C s 43 -2.108086 2 C s
102 -2.080128 4 C px 301 2.084455 11 O px
184 -1.996650 7 C s 73 -1.788910 3 C px
Vector 344 Occ=0.000000D+00 E= 8.475512D+00
MO Center= -4.9D-01, 1.1D+00, 7.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.840917 3 C s 39 3.378628 2 C s
93 3.298920 4 C s 180 2.933877 7 C s
122 2.646317 5 C s 35 2.451665 2 C s
217 -2.452572 8 N s 97 2.397849 4 C s
126 2.381024 5 C s 155 2.366110 6 C s
Vector 345 Occ=0.000000D+00 E= 8.582484D+00
MO Center= -4.3D-01, 7.8D-01, 7.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.191268 2 C s 126 -4.062550 5 C s
93 -3.524178 4 C s 180 3.505497 7 C s
35 3.339321 2 C s 122 -3.221469 5 C s
52 -1.755426 2 C dzz 47 -1.744249 2 C dxx
140 1.751007 5 C dxx 50 -1.723264 2 C dyy
Vector 346 Occ=0.000000D+00 E= 8.588605D+00
MO Center= -2.9D-01, 5.6D-01, 4.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.086630 6 C s 155 3.904215 6 C s
64 -3.575112 3 C s 217 -2.922508 8 N s
180 2.837647 7 C s 68 -2.672323 3 C s
122 2.197134 5 C s 168 -2.005027 6 C dzz
163 -1.981404 6 C dxx 166 -1.983048 6 C dyy
Vector 347 Occ=0.000000D+00 E= 8.788260D+00
MO Center= -4.2D-01, 7.4D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.400584 5 C s 39 5.614247 2 C s
155 -4.551316 6 C s 68 -3.597964 3 C s
35 3.177461 2 C s 122 2.905720 5 C s
151 -2.273300 6 C s 97 -2.204956 4 C s
53 -2.179623 2 C dxx 64 -2.118140 3 C s
Vector 348 Occ=0.000000D+00 E= 8.805922D+00
MO Center= -4.1D-01, 8.6D-01, 7.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.683302 4 C s 184 5.355761 7 C s
68 -4.552317 3 C s 155 -4.076788 6 C s
180 3.133941 7 C s 93 3.091213 4 C s
43 2.624816 2 C s 64 -2.512083 3 C s
101 -2.358840 4 C s 151 -2.334458 6 C s
Vector 349 Occ=0.000000D+00 E= 8.929142D+00
MO Center= -4.6D-01, 6.9D-01, 7.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.713848 7 C s 39 7.547016 2 C s
155 7.520006 6 C s 126 -7.288041 5 C s
97 7.200153 4 C s 68 -7.052995 3 C s
180 -2.213913 7 C s 151 1.963718 6 C s
93 1.884145 4 C s 64 -1.851324 3 C s
Vector 350 Occ=0.000000D+00 E= 1.258623D+01
MO Center= 9.2D-01, -1.7D+00, -1.5D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.948704 8 N s 209 6.850203 8 N s
226 -3.236677 8 N dzz 221 -3.217444 8 N dxx
224 -3.229065 8 N dyy 227 -2.650140 8 N dxx
230 -2.622772 8 N dyy 232 -2.608158 8 N dzz
205 -1.849412 8 N s 217 -1.246349 8 N s
Vector 351 Occ=0.000000D+00 E= 1.759824D+01
MO Center= -2.0D+00, 1.2D-01, 2.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.557844 1 O s 10 5.823847 1 O s
18 -2.859933 1 O dxx 21 -2.846428 1 O dyy
23 -2.858516 1 O dzz 14 -2.595083 1 O s
267 -2.533106 10 O s 24 -2.412132 1 O dxx
29 -2.409156 1 O dzz 27 -2.387454 1 O dyy
Vector 352 Occ=0.000000D+00 E= 1.763324D+01
MO Center= 2.3D-01, -1.2D+00, -8.6D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.626487 8 N s 238 4.552529 9 O s
242 4.332165 9 O s 267 4.101886 10 O s
6 3.834820 1 O s 271 3.813063 10 O s
10 3.522712 1 O s 246 -3.505381 9 O s
72 3.460873 3 C s 275 -3.005199 10 O s
Vector 353 Occ=0.000000D+00 E= 1.765939D+01
MO Center= 2.1D+00, 2.7D-01, -2.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 6.903335 11 O s 300 6.715048 11 O s
217 4.260867 8 N s 126 3.622437 5 C s
155 -3.172781 6 C s 308 -3.054826 11 O dxx
313 -3.049200 11 O dzz 311 -3.029223 11 O dyy
97 -2.748105 4 C s 314 -2.611674 11 O dxx
Vector 354 Occ=0.000000D+00 E= 1.783028D+01
MO Center= 1.2D+00, -2.2D+00, -2.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.656028 9 O s 275 -6.626276 10 O s
242 -5.802593 9 O s 271 5.781467 10 O s
238 -5.250268 9 O s 267 5.212323 10 O s
218 -3.691541 8 N px 220 2.696111 8 N pz
250 2.357577 9 O dxx 253 2.350222 9 O dyy
Vector 355 Occ=0.000000D+00 E= 3.454954D+01
MO Center= -4.4D-01, 1.1D+00, 7.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.560034 4 C s 39 4.105773 2 C s
64 3.454810 3 C s 155 3.435259 6 C s
93 3.307550 4 C s 180 2.906738 7 C s
101 -2.816311 4 C s 43 2.672318 2 C s
217 -2.601339 8 N s 89 -2.521339 4 C s
Vector 356 Occ=0.000000D+00 E= 3.548477D+01
MO Center= -8.7D-01, 1.2D+00, 1.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.812843 3 C s 184 -5.589600 7 C s
97 -4.841050 4 C s 64 4.029342 3 C s
155 3.553243 6 C s 60 -3.351998 3 C s
43 -2.938152 2 C s 180 -2.821888 7 C s
85 -2.807660 3 C dyy 176 2.505085 7 C s
Vector 357 Occ=0.000000D+00 E= 3.564014D+01
MO Center= -7.2D-01, 1.2D+00, 1.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.990603 2 C s 97 -4.261563 4 C s
126 4.101730 5 C s 35 3.609224 2 C s
93 -3.291039 4 C s 31 -3.150065 2 C s
68 -2.996058 3 C s 53 -2.634709 2 C dxx
89 2.539850 4 C s 184 -2.309807 7 C s
Vector 358 Occ=0.000000D+00 E= 3.571450D+01
MO Center= 1.2D-01, 4.2D-01, -8.8D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.568438 5 C s 155 -5.383250 6 C s
180 -4.132154 7 C s 122 3.561241 5 C s
118 -3.083872 5 C s 93 2.790445 4 C s
176 2.605513 7 C s 143 -2.497714 5 C dyy
140 -2.437082 5 C dxx 145 -2.106752 5 C dzz
Vector 359 Occ=0.000000D+00 E= 3.588345D+01
MO Center= -2.5D-01, 2.1D-01, 3.6D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.301776 6 C s 39 -4.533046 2 C s
151 4.544777 6 C s 35 -3.337159 2 C s
147 -3.348882 6 C s 122 2.977793 5 C s
217 -2.893750 8 N s 172 -2.643909 6 C dyy
31 2.449324 2 C s 169 -2.186029 6 C dxx
Vector 360 Occ=0.000000D+00 E= 3.629617D+01
MO Center= -3.3D-01, 5.4D-01, 5.3D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.707343 6 C s 126 4.462098 5 C s
184 4.470131 7 C s 39 -3.731357 2 C s
97 -3.377688 4 C s 180 3.303719 7 C s
151 -3.164357 6 C s 122 2.921103 5 C s
68 2.850923 3 C s 93 -2.786125 4 C s
Vector 361 Occ=0.000000D+00 E= 5.061021D+01
MO Center= 9.2D-01, -1.7D+00, -1.5D-01, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.905773 8 N s 209 5.543713 8 N s
205 -4.501856 8 N s 230 -2.745984 8 N dyy
227 -2.715944 8 N dxx 232 -2.680477 8 N dzz
204 2.647920 8 N s 226 -2.655989 8 N dzz
221 -2.627627 8 N dxx 224 -2.631792 8 N dyy
Vector 362 Occ=0.000000D+00 E= 6.698083D+01
MO Center= 1.7D-01, -1.6D+00, -2.4D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.535043 8 N s 271 4.479023 10 O s
242 4.236638 9 O s 275 -3.682041 10 O s
246 -3.598422 9 O s 267 3.353443 10 O s
10 -3.221561 1 O s 238 3.108116 9 O s
72 2.905567 3 C s 263 -2.795084 10 O s
Vector 363 Occ=0.000000D+00 E= 6.713331D+01
MO Center= -1.8D+00, 3.3D-02, 2.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.853165 1 O s 217 4.882548 8 N s
6 4.451259 1 O s 2 -3.688284 1 O s
72 3.036319 3 C s 242 2.834333 9 O s
14 -2.814906 1 O s 246 -2.801145 9 O s
39 2.577043 2 C s 43 2.551865 2 C s
Vector 364 Occ=0.000000D+00 E= 6.736200D+01
MO Center= 2.0D+00, 7.5D-01, -2.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.455768 11 O s 296 5.028454 11 O s
126 4.539913 5 C s 292 -4.253065 11 O s
155 -3.993137 6 C s 97 -3.778450 4 C s
127 -3.187317 5 C px 68 3.115634 3 C s
184 2.922042 7 C s 304 -2.860393 11 O s
Vector 365 Occ=0.000000D+00 E= 6.773753D+01
MO Center= 1.1D+00, -2.3D+00, -1.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -7.578670 10 O s 246 7.453851 9 O s
271 6.073667 10 O s 242 -5.996160 9 O s
218 -4.216162 8 N px 267 3.657167 10 O s
238 -3.608966 9 O s 263 -3.140853 10 O s
234 3.100169 9 O s 220 3.083116 8 N pz
center of mass
--------------
x = 0.04145090 y = -0.10300545 z = -0.00557865
moments of inertia (a.u.)
------------------
1380.034591916982 452.576078553185 262.519740983827
452.576078553185 1615.406945548697 -54.760455487045
262.519740983827 -54.760455487045 2854.311926068036
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 -0.711898 -0.415071 -0.415071 0.118243
1 0 1 0 2.654018 1.662400 1.662400 -0.670781
1 0 0 1 0.161752 -0.011327 -0.011327 0.184407
2 2 0 0 -44.111722 -431.021512 -431.021512 817.931302
2 1 1 0 2.273853 115.701047 115.701047 -229.128240
2 1 0 1 0.866676 69.010172 69.010172 -137.153668
2 0 2 0 -43.960204 -371.585079 -371.585079 699.209954
2 0 1 1 0.445326 -13.938693 -13.938693 28.322712
2 0 0 2 -48.464954 -42.269170 -42.269170 36.073387
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 369
number of shells: 151
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 18.0 434
C 0.70 49 15.0 434
N 0.65 49 16.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 764
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.991290 1.367876 0.839863 0.000038 0.000018 -0.000005
2 C -3.423344 1.482212 0.493440 -0.000016 -0.000029 0.000013
3 C -2.083230 3.760580 0.316979 0.000020 0.000010 -0.000031
4 C 0.522497 3.739516 -0.037583 -0.000023 0.000031 -0.000000
5 C 1.881177 1.473847 -0.256450 0.000003 -0.000032 -0.000016
6 C 0.496433 -0.798033 -0.076111 0.000071 -0.000023 -0.000019
7 C -2.112130 -0.791354 0.318969 -0.000105 0.000048 0.000048
8 N 1.729480 -3.288376 -0.280663 -0.000085 0.000019 0.000049
9 O 3.711923 -3.425068 -1.501989 0.000061 -0.000024 -0.000035
10 O 0.663866 -5.093399 0.763348 0.000025 0.000014 -0.000007
11 O 4.436840 1.448876 -0.557628 -0.000020 0.000016 0.000049
12 H -6.659212 3.073719 0.929230 -0.000005 -0.000024 0.000001
13 H -3.075196 5.564439 0.462349 0.000000 -0.000012 0.000016
14 H 1.546910 5.528031 -0.149123 -0.000007 0.000002 0.000007
15 H -3.094591 -2.589389 0.486250 0.000027 -0.000023 -0.000032
16 H 5.034846 3.184163 -0.483877 0.000017 0.000009 -0.000038
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 64.26 |
----------------------------------------
| WALL | 0.04 | 64.40 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 14 -586.75600157 -4.4D-07 0.00007 0.00001 0.00043 0.00171 5113.5
ok ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.37254 -0.00004
2 Stretch 1 12 0.97058 -0.00002
3 Stretch 2 3 1.40187 0.00002
4 Stretch 2 7 1.39193 -0.00003
5 Stretch 3 4 1.39164 -0.00001
6 Stretch 3 13 1.09209 -0.00001
7 Stretch 4 5 1.40279 0.00003
8 Stretch 4 14 1.09229 -0.00000
9 Stretch 5 6 1.41118 -0.00000
10 Stretch 5 11 1.36182 -0.00000
11 Stretch 6 7 1.39614 0.00005
12 Stretch 6 8 1.47450 -0.00001
13 Stretch 7 15 1.08786 0.00000
14 Stretch 8 9 1.23429 0.00007
15 Stretch 8 10 1.23918 -0.00002
16 Stretch 11 16 0.97206 0.00001
17 Bend 1 2 3 123.20562 0.00000
18 Bend 1 2 7 117.66448 -0.00001
19 Bend 2 1 12 109.02943 0.00001
20 Bend 2 3 4 120.22006 0.00001
21 Bend 2 3 13 120.25776 -0.00001
22 Bend 2 7 6 120.33068 0.00000
23 Bend 2 7 15 120.82133 0.00002
24 Bend 3 2 7 119.12968 0.00001
25 Bend 3 4 5 121.72344 -0.00000
26 Bend 3 4 14 119.47805 -0.00000
27 Bend 4 3 13 119.52193 -0.00000
28 Bend 4 5 6 117.15552 -0.00001
29 Bend 4 5 11 121.79949 0.00000
30 Bend 5 4 14 118.79850 0.00000
31 Bend 5 6 7 121.42479 -0.00001
32 Bend 5 6 8 121.78019 0.00002
33 Bend 5 11 16 108.02492 0.00002
34 Bend 6 5 11 121.01890 0.00000
35 Bend 6 7 15 118.84798 -0.00002
36 Bend 6 8 9 117.83529 0.00001
37 Bend 6 8 10 117.05278 -0.00000
38 Bend 7 6 8 116.79419 -0.00001
39 Bend 9 8 10 125.10269 -0.00001
40 Torsion 1 2 3 4 -179.93068 0.00000
41 Torsion 1 2 3 13 0.25319 0.00001
42 Torsion 1 2 7 6 178.92013 0.00000
43 Torsion 1 2 7 15 -1.05907 0.00001
44 Torsion 2 3 4 5 0.70984 -0.00000
45 Torsion 2 3 4 14 -179.26607 0.00000
46 Torsion 2 7 6 5 1.33346 -0.00000
47 Torsion 2 7 6 8 -178.99270 -0.00000
48 Torsion 3 2 1 12 0.13494 -0.00000
49 Torsion 3 2 7 6 -1.24239 0.00000
50 Torsion 3 2 7 15 178.77841 0.00001
51 Torsion 3 4 5 6 -0.63010 0.00000
52 Torsion 3 4 5 11 -178.78947 0.00000
53 Torsion 4 3 2 7 0.24135 0.00000
54 Torsion 4 5 6 7 -0.38734 0.00000
55 Torsion 4 5 6 8 179.95516 0.00000
56 Torsion 4 5 11 16 3.21946 -0.00002
57 Torsion 5 4 3 13 -179.47268 -0.00001
58 Torsion 5 6 7 15 -178.68693 -0.00001
59 Torsion 5 6 8 9 -26.49933 -0.00000
60 Torsion 5 6 8 10 154.54917 -0.00000
61 Torsion 6 5 4 14 179.34597 -0.00000
62 Torsion 6 5 11 16 -174.86950 -0.00001
63 Torsion 7 2 1 12 179.96526 0.00000
64 Torsion 7 2 3 13 -179.57477 0.00000
65 Torsion 7 6 5 11 177.78729 -0.00000
66 Torsion 7 6 8 9 153.82808 -0.00000
67 Torsion 7 6 8 10 -25.12341 -0.00000
68 Torsion 8 6 5 11 -1.87021 -0.00000
69 Torsion 8 6 7 15 0.98691 -0.00001
70 Torsion 11 5 4 14 1.18659 -0.00000
71 Torsion 13 3 4 14 0.55141 -0.00000
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 14 -586.75600157 -4.4D-07 0.00007 0.00001 0.00043 0.00171 5113.6
ok ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.37254 -0.00004
2 Stretch 1 12 0.97058 -0.00002
3 Stretch 2 3 1.40187 0.00002
4 Stretch 2 7 1.39193 -0.00003
5 Stretch 3 4 1.39164 -0.00001
6 Stretch 3 13 1.09209 -0.00001
7 Stretch 4 5 1.40279 0.00003
8 Stretch 4 14 1.09229 -0.00000
9 Stretch 5 6 1.41118 -0.00000
10 Stretch 5 11 1.36182 -0.00000
11 Stretch 6 7 1.39614 0.00005
12 Stretch 6 8 1.47450 -0.00001
13 Stretch 7 15 1.08786 0.00000
14 Stretch 8 9 1.23429 0.00007
15 Stretch 8 10 1.23918 -0.00002
16 Stretch 11 16 0.97206 0.00001
17 Bend 1 2 3 123.20562 0.00000
18 Bend 1 2 7 117.66448 -0.00001
19 Bend 2 1 12 109.02943 0.00001
20 Bend 2 3 4 120.22006 0.00001
21 Bend 2 3 13 120.25776 -0.00001
22 Bend 2 7 6 120.33068 0.00000
23 Bend 2 7 15 120.82133 0.00002
24 Bend 3 2 7 119.12968 0.00001
25 Bend 3 4 5 121.72344 -0.00000
26 Bend 3 4 14 119.47805 -0.00000
27 Bend 4 3 13 119.52193 -0.00000
28 Bend 4 5 6 117.15552 -0.00001
29 Bend 4 5 11 121.79949 0.00000
30 Bend 5 4 14 118.79850 0.00000
31 Bend 5 6 7 121.42479 -0.00001
32 Bend 5 6 8 121.78019 0.00002
33 Bend 5 11 16 108.02492 0.00002
34 Bend 6 5 11 121.01890 0.00000
35 Bend 6 7 15 118.84798 -0.00002
36 Bend 6 8 9 117.83529 0.00001
37 Bend 6 8 10 117.05278 -0.00000
38 Bend 7 6 8 116.79419 -0.00001
39 Bend 9 8 10 125.10269 -0.00001
40 Torsion 1 2 3 4 -179.93068 0.00000
41 Torsion 1 2 3 13 0.25319 0.00001
42 Torsion 1 2 7 6 178.92013 0.00000
43 Torsion 1 2 7 15 -1.05907 0.00001
44 Torsion 2 3 4 5 0.70984 -0.00000
45 Torsion 2 3 4 14 -179.26607 0.00000
46 Torsion 2 7 6 5 1.33346 -0.00000
47 Torsion 2 7 6 8 -178.99270 -0.00000
48 Torsion 3 2 1 12 0.13494 -0.00000
49 Torsion 3 2 7 6 -1.24239 0.00000
50 Torsion 3 2 7 15 178.77841 0.00001
51 Torsion 3 4 5 6 -0.63010 0.00000
52 Torsion 3 4 5 11 -178.78947 0.00000
53 Torsion 4 3 2 7 0.24135 0.00000
54 Torsion 4 5 6 7 -0.38734 0.00000
55 Torsion 4 5 6 8 179.95516 0.00000
56 Torsion 4 5 11 16 3.21946 -0.00002
57 Torsion 5 4 3 13 -179.47268 -0.00001
58 Torsion 5 6 7 15 -178.68693 -0.00001
59 Torsion 5 6 8 9 -26.49933 -0.00000
60 Torsion 5 6 8 10 154.54917 -0.00000
61 Torsion 6 5 4 14 179.34597 -0.00000
62 Torsion 6 5 11 16 -174.86950 -0.00001
63 Torsion 7 2 1 12 179.96526 0.00000
64 Torsion 7 2 3 13 -179.57477 0.00000
65 Torsion 7 6 5 11 177.78729 -0.00000
66 Torsion 7 6 8 9 153.82808 -0.00000
67 Torsion 7 6 8 10 -25.12341 -0.00000
68 Torsion 8 6 5 11 -1.87021 -0.00000
69 Torsion 8 6 7 15 0.98691 -0.00001
70 Torsion 11 5 4 14 1.18659 -0.00000
71 Torsion 13 3 4 14 0.55141 -0.00000
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -3.17045412 0.72384874 0.44443641
2 C 6.0000 -1.81155600 0.78435270 0.26111707
3 C 6.0000 -1.10239810 1.99001321 0.16773807
4 C 6.0000 0.27649353 1.97886705 -0.01988783
5 C 6.0000 0.99547609 0.77992616 -0.13570757
6 C 6.0000 0.26270089 -0.42230087 -0.04027622
7 C 6.0000 -1.11769104 -0.41876629 0.16879131
8 N 7.0000 0.91520125 -1.74013378 -0.14852067
9 O 8.0000 1.96426531 -1.81246798 -0.79481823
10 O 8.0000 0.35130257 -2.69531096 0.40394619
11 O 8.0000 2.34787495 0.76671230 -0.29508380
12 H 1.0000 -3.52390358 1.62654224 0.49172744
13 H 1.0000 -1.62732360 2.94457462 0.24466453
14 H 1.0000 0.81858940 2.92530834 -0.07891264
15 H 1.0000 -1.63758719 -1.37024599 0.25731246
16 H 1.0000 2.66432584 1.68498650 -0.25605653
Atomic Mass
-----------
O 15.994910
C 12.000000
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 596.7889500131
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.1182430864 -0.6707812476 0.1844073252
Final and change from initial internal coordinates
--------------------------------------------------
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Change
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.37254 0.00454
2 Stretch 1 12 0.97058 0.00925
3 Stretch 2 3 1.40187 0.00861
4 Stretch 2 7 1.39193 0.00652
5 Stretch 3 4 1.39164 0.00513
6 Stretch 3 13 1.09209 0.00936
7 Stretch 4 5 1.40279 0.00827
8 Stretch 4 14 1.09229 0.00953
9 Stretch 5 6 1.41118 0.00959
10 Stretch 5 11 1.36182 0.00482
11 Stretch 6 7 1.39614 0.00724
12 Stretch 6 8 1.47450 0.00425
13 Stretch 7 15 1.08786 0.00946
14 Stretch 8 9 1.23429 0.01261
15 Stretch 8 10 1.23918 0.01187
16 Stretch 11 16 0.97206 0.00992
17 Bend 1 2 3 123.20562 -0.00889
18 Bend 1 2 7 117.66448 0.09871
19 Bend 2 1 12 109.02943 -1.11092
20 Bend 2 3 4 120.22006 -0.04386
21 Bend 2 3 13 120.25776 0.00866
22 Bend 2 7 6 120.33068 0.24047
23 Bend 2 7 15 120.82133 0.30772
24 Bend 3 2 7 119.12968 -0.08986
25 Bend 3 4 5 121.72344 0.15980
26 Bend 3 4 14 119.47805 -0.02246
27 Bend 4 3 13 119.52193 0.03526
28 Bend 4 5 6 117.15552 -0.05873
29 Bend 4 5 11 121.79949 -0.23467
30 Bend 5 4 14 118.79850 -0.13734
31 Bend 5 6 7 121.42479 -0.20677
32 Bend 5 6 8 121.78019 0.30531
33 Bend 5 11 16 108.02492 -1.29264
34 Bend 6 5 11 121.01890 0.29723
35 Bend 6 7 15 118.84798 -0.54796
36 Bend 6 8 9 117.83529 -0.11486
37 Bend 6 8 10 117.05278 0.02850
38 Bend 7 6 8 116.79419 -0.09900
39 Bend 9 8 10 125.10269 0.09033
40 Torsion 1 2 3 4 -179.93068 0.06406
41 Torsion 1 2 3 13 0.25319 0.04338
42 Torsion 1 2 7 6 178.92013 0.00148
43 Torsion 1 2 7 15 -1.05907 -0.15508
44 Torsion 2 3 4 5 0.70984 -0.03352
45 Torsion 2 3 4 14 -179.26607 -0.02142
46 Torsion 2 7 6 5 1.33346 -0.10628
47 Torsion 2 7 6 8 -178.99270 -0.21511
48 Torsion 3 2 1 12 0.13494 0.14640
49 Torsion 3 2 7 6 -1.24239 -0.01192
50 Torsion 3 2 7 15 178.77841 -0.16849
51 Torsion 3 4 5 6 -0.63010 -0.07808
52 Torsion 3 4 5 11 -178.78947 -0.21462
53 Torsion 4 3 2 7 0.24135 0.07809
54 Torsion 4 5 6 7 -0.38734 0.14961
55 Torsion 4 5 6 8 179.95516 0.26484
56 Torsion 4 5 11 16 3.21946 -1.10696
57 Torsion 5 4 3 13 -179.47268 -0.01304
58 Torsion 5 6 7 15 -178.68693 0.04870
59 Torsion 5 6 8 9 -26.49933 5.63044
60 Torsion 5 6 8 10 154.54917 5.42374
61 Torsion 6 5 4 14 179.34597 -0.09008
62 Torsion 6 5 11 16 -174.86950 -1.24129
63 Torsion 7 2 1 12 179.96526 0.13229
64 Torsion 7 2 3 13 -179.57477 0.05741
65 Torsion 7 6 5 11 177.78729 0.27396
66 Torsion 7 6 8 9 153.82808 5.74088
67 Torsion 7 6 8 10 -25.12341 5.53418
68 Torsion 8 6 5 11 -1.87021 0.38919
69 Torsion 8 6 7 15 0.98691 -0.06013
70 Torsion 11 5 4 14 1.18659 -0.22662
71 Torsion 13 3 4 14 0.55141 -0.00095
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 O | 2.59373 | 1.37254
3 C | 2 C | 2.64915 | 1.40187
4 C | 3 C | 2.62982 | 1.39164
5 C | 4 C | 2.65088 | 1.40279
6 C | 5 C | 2.66674 | 1.41118
7 C | 2 C | 2.63037 | 1.39193
7 C | 6 C | 2.63832 | 1.39614
8 N | 6 C | 2.78641 | 1.47450
9 O | 8 N | 2.33247 | 1.23429
10 O | 8 N | 2.34171 | 1.23918
11 O | 5 C | 2.57347 | 1.36182
12 H | 1 O | 1.83412 | 0.97058
13 H | 3 C | 2.06374 | 1.09209
14 H | 4 C | 2.06413 | 1.09229
15 H | 7 C | 2.05576 | 1.08786
16 H | 11 O | 1.83692 | 0.97206
------------------------------------------------------------------------------
number of included internuclear distances: 16
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 O | 12 H | 109.03
1 O | 2 C | 3 C | 123.21
1 O | 2 C | 7 C | 117.66
3 C | 2 C | 7 C | 119.13
2 C | 3 C | 4 C | 120.22
2 C | 3 C | 13 H | 120.26
4 C | 3 C | 13 H | 119.52
3 C | 4 C | 5 C | 121.72
3 C | 4 C | 14 H | 119.48
5 C | 4 C | 14 H | 118.80
4 C | 5 C | 6 C | 117.16
4 C | 5 C | 11 O | 121.80
6 C | 5 C | 11 O | 121.02
5 C | 6 C | 7 C | 121.42
5 C | 6 C | 8 N | 121.78
7 C | 6 C | 8 N | 116.79
2 C | 7 C | 6 C | 120.33
2 C | 7 C | 15 H | 120.82
6 C | 7 C | 15 H | 118.85
6 C | 8 N | 9 O | 117.84
6 C | 8 N | 10 O | 117.05
9 O | 8 N | 10 O | 125.10
5 C | 11 O | 16 H | 108.02
------------------------------------------------------------------------------
number of included internuclear angles: 23
==============================================================================
Task times cpu: 5084.1s wall: 5113.6s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
NWChem Finite-difference Hessian
--------------------------------
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 369
number of shells: 151
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 18.0 434
C 0.70 49 15.0 434
N 0.65 49 16.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 764
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.73660E-07
Largest S eigenvalue : 8.23439E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
6.74D-07 1.74D-06 6.03D-06 8.23D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Time after variat. SCF: 5120.2
Time prior to 1st pass: 5120.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250574
Stack Space remaining (MW): 62.26 62256852
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -586.7560015704 -1.18D+03 6.25D-08 5.08D-09 5149.0
d= 0,ls=0.0,diis 2 -586.7560015703 8.80D-11 4.64D-08 5.73D-09 5175.7
Total DFT energy = -586.756001570296
One electron energy = -1984.774072627346
Coulomb energy = 876.180500478450
Exchange-Corr. energy = -74.951379434489
Nuclear repulsion energy = 596.788950013089
Numeric. integr. density = 79.999992481407
Total iterative time = 55.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.881141D+01
MO Center= 2.3D+00, 7.7D-01, -3.0D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.553295 11 O s 292 0.461799 11 O s
300 0.047609 11 O s 126 0.029648 5 C s
155 -0.026640 6 C s
Vector 2 Occ=2.000000D+00 E=-1.880715D+01
MO Center= -3.2D+00, 7.2D-01, 4.4D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.553288 1 O s 2 0.461856 1 O s
10 0.043438 1 O s
Vector 3 Occ=2.000000D+00 E=-1.878124D+01
MO Center= 2.0D+00, -1.8D+00, -7.9D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.553241 9 O s 234 0.461876 9 O s
246 -0.056277 9 O s 242 0.048609 9 O s
217 0.038781 8 N s
Vector 4 Occ=2.000000D+00 E=-1.878047D+01
MO Center= 3.5D-01, -2.7D+00, 4.0D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.553245 10 O s 263 0.461874 10 O s
275 -0.055571 10 O s 271 0.048399 10 O s
217 0.038261 8 N s 72 0.032204 3 C s
Vector 5 Occ=2.000000D+00 E=-1.420900D+01
MO Center= 9.2D-01, -1.7D+00, -1.5D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.559856 8 N s 205 0.455966 8 N s
213 0.054392 8 N s 209 0.027171 8 N s
Vector 6 Occ=2.000000D+00 E=-9.985053D+00
MO Center= 1.0D+00, 7.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565885 5 C s 118 0.450591 5 C s
126 0.056681 5 C s 122 0.041001 5 C s
Vector 7 Occ=2.000000D+00 E=-9.974093D+00
MO Center= -1.8D+00, 7.8D-01, 2.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565873 2 C s 31 0.450624 2 C s
39 0.070959 2 C s 35 0.037224 2 C s
53 -0.025402 2 C dxx
Vector 8 Occ=2.000000D+00 E=-9.959844D+00
MO Center= 2.6D-01, -4.2D-01, -4.0D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565846 6 C s 147 0.450452 6 C s
155 0.061870 6 C s 151 0.037792 6 C s
217 -0.030445 8 N s 172 -0.025769 6 C dyy
Vector 9 Occ=2.000000D+00 E=-9.926551D+00
MO Center= -1.1D+00, 2.0D+00, 1.6D-01, r^2= 6.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.560626 3 C s 60 0.446592 3 C s
88 0.076045 4 C s 89 0.060678 4 C s
68 0.043601 3 C s 64 0.043276 3 C s
155 0.028841 6 C s
Vector 10 Occ=2.000000D+00 E=-9.925063D+00
MO Center= 2.5D-01, 2.0D+00, -1.6D-02, r^2= 6.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.560636 4 C s 89 0.446587 4 C s
59 -0.076139 3 C s 60 -0.060548 3 C s
97 0.047496 4 C s 93 0.040708 4 C s
184 0.030593 7 C s
Vector 11 Occ=2.000000D+00 E=-9.917912D+00
MO Center= -1.1D+00, -4.2D-01, 1.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565770 7 C s 176 0.450544 7 C s
180 0.046372 7 C s 101 -0.038251 4 C s
43 0.035486 2 C s 97 0.035494 4 C s
184 0.030986 7 C s
Vector 12 Occ=2.000000D+00 E=-1.127426D+00
MO Center= 1.0D+00, -2.0D+00, -1.8D-01, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.397826 8 N s 238 0.265763 9 O s
267 0.259425 10 O s 242 0.147561 9 O s
271 0.144797 10 O s 213 0.142431 8 N s
205 -0.139155 8 N s 204 -0.093439 8 N s
234 -0.090601 9 O s 217 0.088348 8 N s
Vector 13 Occ=2.000000D+00 E=-1.004971D+00
MO Center= 2.1D+00, 8.8D-01, -2.5D-01, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.498902 11 O s 300 0.335771 11 O s
292 -0.168466 11 O s 126 0.159409 5 C s
122 0.145147 5 C s 155 -0.116912 6 C s
291 -0.110467 11 O s 127 -0.092503 5 C px
97 -0.087359 4 C s 360 0.085829 16 H s
Vector 14 Occ=2.000000D+00 E=-9.973426D-01
MO Center= -2.9D+00, 8.7D-01, 4.1D-01, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.504682 1 O s 10 0.331556 1 O s
2 -0.169974 1 O s 35 0.144986 2 C s
39 0.117633 2 C s 1 -0.111495 1 O s
320 0.087414 12 H s 184 -0.080100 7 C s
36 -0.072667 2 C px 68 -0.068246 3 C s
Vector 15 Occ=2.000000D+00 E=-9.643105D-01
MO Center= 1.1D+00, -2.0D+00, -1.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.355317 9 O s 267 -0.355979 10 O s
271 -0.236861 10 O s 242 0.234284 9 O s
210 0.156469 8 N px 234 -0.119552 9 O s
263 0.119939 10 O s 212 -0.115470 8 N pz
206 0.109453 8 N px 211 0.083084 8 N py
Vector 16 Occ=2.000000D+00 E=-8.151584D-01
MO Center= -2.2D-01, 4.5D-01, 3.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.263696 6 C s 180 0.206683 7 C s
93 0.179573 4 C s 122 0.178000 5 C s
64 0.176868 3 C s 35 0.158682 2 C s
296 -0.105206 11 O s 147 -0.095092 6 C s
6 -0.090588 1 O s 184 0.080597 7 C s
Vector 17 Occ=2.000000D+00 E=-7.430149D-01
MO Center= -4.0D-02, 3.2D-01, 8.4D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.259739 6 C s 64 0.246174 3 C s
93 0.222612 4 C s 211 -0.132537 8 N py
209 -0.128713 8 N s 267 0.123029 10 O s
35 0.119890 2 C s 238 0.115665 9 O s
217 0.113664 8 N s 271 0.097842 10 O s
Vector 18 Occ=2.000000D+00 E=-7.015944D-01
MO Center= -5.8D-01, 6.6D-01, 9.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.266065 2 C s 180 0.254969 7 C s
122 -0.240992 5 C s 93 -0.205285 4 C s
296 0.113979 11 O s 6 -0.110458 1 O s
184 0.101134 7 C s 176 -0.094352 7 C s
31 -0.091460 2 C s 43 -0.084511 2 C s
Vector 19 Occ=2.000000D+00 E=-6.472261D-01
MO Center= 1.3D-02, 2.1D-01, 2.4D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.262714 3 C s 122 -0.217118 5 C s
209 0.216009 8 N s 180 -0.154828 7 C s
267 -0.145573 10 O s 238 -0.141596 9 O s
153 -0.133206 6 C py 213 0.128972 8 N s
271 -0.128615 10 O s 211 0.127538 8 N py
Vector 20 Occ=2.000000D+00 E=-5.985583D-01
MO Center= 2.9D-01, 8.4D-01, -1.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.221314 4 C s 180 0.181738 7 C s
35 -0.173229 2 C s 122 -0.148469 5 C s
97 0.128726 4 C s 297 0.124059 11 O px
298 0.123002 11 O py 124 0.119473 5 C py
152 -0.106463 6 C px 361 0.100481 16 H s
Vector 21 Occ=2.000000D+00 E=-5.740589D-01
MO Center= -1.2D+00, 4.7D-01, 1.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.176938 8 N s 7 0.175389 1 O px
8 -0.137199 1 O py 151 -0.137098 6 C s
35 0.132802 2 C s 11 0.123014 1 O px
321 -0.122678 12 H s 3 0.120193 1 O px
93 0.119065 4 C s 238 -0.119076 9 O s
Vector 22 Occ=2.000000D+00 E=-5.274739D-01
MO Center= 5.6D-01, 5.4D-01, -7.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.226097 3 C s 130 -0.168913 5 C s
102 0.159091 4 C px 297 -0.159269 11 O px
123 0.150670 5 C px 184 0.137256 7 C s
298 -0.137060 11 O py 132 -0.123982 5 C py
180 0.120957 7 C s 209 -0.116755 8 N s
Vector 23 Occ=2.000000D+00 E=-5.080537D-01
MO Center= 1.3D-01, -5.7D-01, 8.5D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -0.201009 10 O s 267 -0.193426 10 O s
209 0.191599 8 N s 242 -0.165534 9 O s
238 -0.163862 9 O s 151 -0.155501 6 C s
297 -0.143138 11 O px 7 -0.140615 1 O px
101 -0.132687 4 C s 180 0.121872 7 C s
Vector 24 Occ=2.000000D+00 E=-4.870664D-01
MO Center= 3.3D-01, -3.3D-01, -8.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.193203 4 C s 212 0.166498 8 N pz
210 0.163900 8 N px 72 0.160458 3 C s
43 -0.141990 2 C s 241 0.129006 9 O pz
124 -0.121017 5 C py 65 0.116576 3 C px
94 -0.114225 4 C px 37 -0.111162 2 C py
Vector 25 Occ=2.000000D+00 E=-4.748876D-01
MO Center= 4.8D-01, -7.5D-01, -8.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.220251 8 N pz 72 0.179525 3 C s
208 0.143744 8 N pz 211 0.143032 8 N py
239 0.141589 9 O px 270 0.136448 10 O pz
216 0.134415 8 N pz 130 -0.126491 5 C s
242 0.117897 9 O s 238 0.116073 9 O s
Vector 26 Occ=2.000000D+00 E=-4.638918D-01
MO Center= -3.1D-01, -5.5D-01, 1.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 0.193938 10 O s 267 0.174080 10 O s
211 0.142628 8 N py 212 -0.137747 8 N pz
269 -0.123726 10 O py 36 0.116530 2 C px
7 -0.113139 1 O px 331 -0.113505 13 H s
268 -0.108873 10 O px 43 0.103545 2 C s
Vector 27 Occ=2.000000D+00 E=-4.523374D-01
MO Center= 6.0D-01, -9.3D-01, -1.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -0.215803 9 O s 210 0.204378 8 N px
238 -0.178490 9 O s 271 0.172130 10 O s
239 -0.150227 9 O px 269 -0.146414 10 O py
267 0.140582 10 O s 206 0.133325 8 N px
241 0.129086 9 O pz 65 -0.109839 3 C px
Vector 28 Occ=2.000000D+00 E=-4.186182D-01
MO Center= -2.1D-01, 1.1D+00, 5.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.209085 4 C py 341 0.191939 14 H s
91 0.146299 4 C py 340 0.144755 14 H s
182 0.142923 7 C py 351 -0.134472 15 H s
64 -0.115217 3 C s 122 -0.114214 5 C s
35 0.110998 2 C s 151 0.110866 6 C s
Vector 29 Occ=2.000000D+00 E=-4.036439D-01
MO Center= -5.1D-01, 5.1D-01, 5.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.180369 7 C px 152 0.165668 6 C px
177 -0.129189 7 C px 37 -0.123542 2 C py
331 0.120371 13 H s 7 -0.116287 1 O px
148 0.115925 6 C px 66 0.114064 3 C py
65 -0.097086 3 C px 122 0.094699 5 C s
Vector 30 Occ=2.000000D+00 E=-3.994364D-01
MO Center= -1.6D-01, 6.9D-01, 3.1D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.172800 5 C pz 299 0.172798 11 O pz
38 0.154738 2 C pz 9 0.147165 1 O pz
303 0.144934 11 O pz 13 0.124523 1 O pz
295 0.117405 11 O pz 96 0.114429 4 C pz
67 0.109964 3 C pz 121 0.109836 5 C pz
Vector 31 Occ=2.000000D+00 E=-3.871813D-01
MO Center= -7.8D-01, 3.8D-01, 1.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.189504 1 O py 10 -0.170305 1 O s
351 0.154816 15 H s 297 0.144309 11 O px
12 0.140276 1 O py 6 -0.134471 1 O s
298 -0.134909 11 O py 4 0.132262 1 O py
182 -0.129155 7 C py 186 -0.129285 7 C py
Vector 32 Occ=2.000000D+00 E=-3.713882D-01
MO Center= -5.8D-01, 7.7D-01, 9.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.238870 1 O pz 299 -0.229105 11 O pz
13 0.205349 1 O pz 303 -0.195206 11 O pz
38 0.171865 2 C pz 5 0.162711 1 O pz
295 -0.155979 11 O pz 125 -0.150265 5 C pz
34 0.110830 2 C pz 121 -0.097379 5 C pz
Vector 33 Occ=2.000000D+00 E=-3.464051D-01
MO Center= 5.5D-01, 9.3D-01, -5.8D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 0.231394 11 O py 101 -0.191731 4 C s
300 -0.177222 11 O s 302 0.176009 11 O py
72 -0.160524 3 C s 294 0.160966 11 O py
297 -0.158966 11 O px 94 -0.153022 4 C px
8 0.144968 1 O py 65 0.145533 3 C px
Vector 34 Occ=2.000000D+00 E=-3.379421D-01
MO Center= -1.4D+00, 8.4D-01, 2.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.185207 1 O py 72 -0.175237 3 C s
37 -0.169480 2 C py 10 -0.159162 1 O s
41 -0.155140 2 C py 66 0.155553 3 C py
12 0.143714 1 O py 182 0.136677 7 C py
4 0.129653 1 O py 130 0.128401 5 C s
Vector 35 Occ=2.000000D+00 E=-2.985314D-01
MO Center= -3.7D-01, 6.7D-01, 5.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.243485 1 O pz 299 0.240783 11 O pz
13 0.215956 1 O pz 303 0.212355 11 O pz
5 0.166089 1 O pz 295 0.164113 11 O pz
154 -0.135430 6 C pz 96 -0.120445 4 C pz
183 -0.118879 7 C pz 67 -0.117350 3 C pz
Vector 36 Occ=2.000000D+00 E=-2.752574D-01
MO Center= 1.1D+00, -2.1D+00, -2.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.305667 3 C s 241 0.264021 9 O pz
270 -0.261797 10 O pz 130 -0.246182 5 C s
217 0.237056 8 N s 245 0.230343 9 O pz
274 -0.229739 10 O pz 237 0.180368 9 O pz
266 -0.179244 10 O pz 239 0.174947 9 O px
Vector 37 Occ=2.000000D+00 E=-2.695561D-01
MO Center= -1.9D-01, 1.1D-01, 1.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.189510 3 C pz 154 -0.188729 6 C pz
96 0.185229 4 C pz 268 0.183346 10 O px
272 0.163520 10 O px 183 -0.157044 7 C pz
71 0.147265 3 C pz 158 -0.147337 6 C pz
100 0.144824 4 C pz 264 0.127305 10 O px
Vector 38 Occ=2.000000D+00 E=-2.589675D-01
MO Center= 9.7D-01, -1.8D+00, -1.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.264237 9 O py 269 0.239288 10 O py
244 0.237733 9 O py 273 0.206921 10 O py
217 -0.196379 8 N s 236 0.184823 9 O py
265 0.169324 10 O py 268 -0.125564 10 O px
272 -0.123067 10 O px 153 0.120301 6 C py
Vector 39 Occ=2.000000D+00 E=-2.378457D-01
MO Center= 1.0D+00, -1.8D+00, -2.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.309389 9 O py 244 0.283941 9 O py
268 0.219032 10 O px 236 0.212954 9 O py
272 0.190763 10 O px 264 0.152476 10 O px
270 -0.149094 10 O pz 273 -0.130925 10 O py
274 -0.126977 10 O pz 269 -0.121546 10 O py
Vector 40 Occ=2.000000D+00 E=-2.106214D-01
MO Center= -4.6D-01, 7.0D-01, 6.8D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.206029 1 O pz 299 -0.195641 11 O pz
13 0.193872 1 O pz 38 -0.184158 2 C pz
303 -0.184453 11 O pz 125 0.179971 5 C pz
42 -0.166207 2 C pz 129 0.162837 5 C pz
5 0.140881 1 O pz 183 -0.138975 7 C pz
Vector 41 Occ=0.000000D+00 E=-1.212169D-01
MO Center= 6.0D-01, -1.1D+00, -1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.311243 3 C s 216 -0.255048 8 N pz
212 -0.240334 8 N pz 130 -0.207424 5 C s
245 0.205231 9 O pz 274 0.197008 10 O pz
241 0.194852 9 O pz 270 0.184450 10 O pz
71 -0.166934 3 C pz 214 -0.162331 8 N px
Vector 42 Occ=0.000000D+00 E=-6.300500D-02
MO Center= -5.5D-02, 5.5D-01, 1.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.445374 4 C pz 100 0.330624 4 C pz
162 -0.325833 6 C pz 191 0.315109 7 C pz
75 -0.295697 3 C pz 187 0.279233 7 C pz
96 0.238603 4 C pz 220 0.228069 8 N pz
246 0.207300 9 O s 71 -0.203499 3 C pz
Vector 43 Occ=0.000000D+00 E=-4.099568D-02
MO Center= -3.1D-01, 1.8D+00, 2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.792437 2 C s 343 -0.791398 14 H s
333 -0.776617 13 H s 217 0.628039 8 N s
74 0.537111 3 C py 161 0.500269 6 C py
101 -0.459270 4 C s 103 0.453387 4 C py
45 0.445854 2 C py 188 0.414576 7 C s
Vector 44 Occ=0.000000D+00 E=-3.928923D-02
MO Center= -1.2D+00, 1.6D+00, -1.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.058218 2 C s 333 -0.932559 13 H s
343 -0.734061 14 H s 74 0.696995 3 C py
72 0.672234 3 C s 102 0.630278 4 C px
101 -0.490652 4 C s 161 0.479864 6 C py
323 -0.455435 12 H s 45 0.391669 2 C py
Vector 45 Occ=0.000000D+00 E=-3.467923D-02
MO Center= 1.1D-01, 2.3D+00, 8.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -1.693106 4 C s 43 1.663640 2 C s
72 1.355028 3 C s 103 -1.187424 4 C py
343 1.119784 14 H s 130 -1.095450 5 C s
74 0.986684 3 C py 73 0.957591 3 C px
102 0.837471 4 C px 333 -0.699392 13 H s
Vector 46 Occ=0.000000D+00 E=-9.161618D-03
MO Center= -3.3D-01, 2.7D+00, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.503045 4 C s 72 2.426277 3 C s
333 -1.770966 13 H s 343 -1.664704 14 H s
217 -1.093825 8 N s 43 -1.004051 2 C s
73 -0.941108 3 C px 323 0.849372 12 H s
102 0.799262 4 C px 363 0.794063 16 H s
Vector 47 Occ=0.000000D+00 E= 8.555906D-03
MO Center= -1.1D+00, -1.0D+00, 1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 3.564339 15 H s 43 -3.224066 2 C s
102 -3.178172 4 C px 190 3.043757 7 C py
101 2.900029 4 C s 161 -2.805969 6 C py
217 -2.565332 8 N s 132 2.129647 5 C py
45 -1.803537 2 C py 189 1.806621 7 C px
Vector 48 Occ=0.000000D+00 E= 2.168132D-02
MO Center= -9.3D-01, 5.9D-01, 1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.907283 3 C s 130 -4.178738 5 C s
333 -3.623019 13 H s 217 3.484877 8 N s
102 3.083119 4 C px 74 2.768847 3 C py
353 2.598718 15 H s 132 -2.198042 5 C py
159 -2.176693 6 C s 188 -1.855913 7 C s
Vector 49 Occ=0.000000D+00 E= 3.378406D-02
MO Center= -2.9D-01, 2.1D+00, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.917901 14 H s 103 -4.616590 4 C py
333 -3.872744 13 H s 72 3.328783 3 C s
101 -3.330251 4 C s 74 3.054126 3 C py
43 2.813404 2 C s 130 -1.970954 5 C s
363 -1.705176 16 H s 73 1.667221 3 C px
Vector 50 Occ=0.000000D+00 E= 3.818567D-02
MO Center= -5.2D-01, 1.6D+00, 3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 1.199105 9 O s 72 1.044242 3 C s
162 -0.968317 6 C pz 218 -0.859663 8 N px
220 0.833507 8 N pz 343 0.789806 14 H s
275 -0.765396 10 O s 43 0.757056 2 C s
133 0.754963 5 C pz 75 0.672298 3 C pz
Vector 51 Occ=0.000000D+00 E= 5.577130D-02
MO Center= -2.2D-01, 8.8D-01, 3.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.748327 3 C s 130 -3.386086 5 C s
159 -2.501172 6 C s 217 2.044108 8 N s
160 -2.031142 6 C px 101 2.003310 4 C s
132 -1.941986 5 C py 44 -1.775454 2 C px
188 -1.734307 7 C s 104 -1.606754 4 C pz
Vector 52 Occ=0.000000D+00 E= 5.796268D-02
MO Center= -3.0D-01, -2.4D-01, -2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.685932 3 C s 130 -6.181619 5 C s
159 -3.932445 6 C s 102 3.780919 4 C px
132 -3.659278 5 C py 44 -3.400907 2 C px
161 3.285232 6 C py 73 3.257023 3 C px
160 -3.009536 6 C px 333 2.866985 13 H s
Vector 53 Occ=0.000000D+00 E= 6.162506D-02
MO Center= -8.2D-01, 2.1D+00, 2.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.336947 2 C s 323 -2.063917 12 H s
130 2.033527 5 C s 102 2.017306 4 C px
343 -2.012243 14 H s 188 1.903282 7 C s
45 1.867940 2 C py 73 -1.847997 3 C px
159 1.848276 6 C s 333 -1.686505 13 H s
Vector 54 Occ=0.000000D+00 E= 6.901389D-02
MO Center= 6.5D-01, 1.1D+00, -6.0D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.911850 4 C s 43 -4.776064 2 C s
44 -3.971379 2 C px 74 -3.545032 3 C py
102 -3.414599 4 C px 363 3.256786 16 H s
353 -2.915888 15 H s 73 -2.895508 3 C px
190 -2.680145 7 C py 323 -2.520384 12 H s
Vector 55 Occ=0.000000D+00 E= 7.166396D-02
MO Center= -3.4D-01, 4.6D-01, 1.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.560107 3 C s 102 1.575829 4 C px
132 -1.478965 5 C py 130 -1.407045 5 C s
75 -1.196774 3 C pz 101 0.822504 4 C s
343 -0.821881 14 H s 133 0.797150 5 C pz
161 0.770227 6 C py 159 -0.696714 6 C s
Vector 56 Occ=0.000000D+00 E= 8.088114D-02
MO Center= -9.4D-01, 1.5D+00, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.161581 3 C s 102 9.257437 4 C px
130 -8.578734 5 C s 132 -6.360566 5 C py
73 6.241636 3 C px 43 5.734547 2 C s
343 -5.364279 14 H s 159 -3.605393 6 C s
323 2.223541 12 H s 161 2.077542 6 C py
Vector 57 Occ=0.000000D+00 E= 9.246355D-02
MO Center= -9.1D-01, 2.4D+00, 6.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 -6.188165 13 H s 101 5.935098 4 C s
73 -4.769375 3 C px 161 4.384765 6 C py
43 -4.170912 2 C s 74 3.368764 3 C py
130 3.273572 5 C s 217 3.268274 8 N s
103 2.891553 4 C py 45 -2.446421 2 C py
Vector 58 Occ=0.000000D+00 E= 9.447825D-02
MO Center= -2.5D-01, 7.4D-01, 3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.983344 2 C s 102 9.835233 4 C px
101 -9.325415 4 C s 72 8.776123 3 C s
73 8.478401 3 C px 130 -7.707306 5 C s
132 -5.144579 5 C py 343 -4.486412 14 H s
74 3.534394 3 C py 45 3.150151 2 C py
Vector 59 Occ=0.000000D+00 E= 9.822532D-02
MO Center= -6.7D-01, 7.2D-01, -1.8D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.741285 2 C pz 217 2.462495 8 N s
43 -2.086908 2 C s 133 -2.077065 5 C pz
191 -1.843601 7 C pz 162 1.814176 6 C pz
72 -1.768924 3 C s 101 1.741902 4 C s
102 -1.672938 4 C px 74 -1.527091 3 C py
Vector 60 Occ=0.000000D+00 E= 1.030562D-01
MO Center= 3.4D-01, 8.4D-01, -1.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.133300 4 C s 217 8.141022 8 N s
131 6.354221 5 C px 72 6.265516 3 C s
43 -5.272096 2 C s 74 -5.282013 3 C py
44 -5.233666 2 C px 159 -5.077903 6 C s
333 4.597308 13 H s 130 -4.491346 5 C s
Vector 61 Occ=0.000000D+00 E= 1.069262D-01
MO Center= -4.3D-01, -3.4D-02, 3.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.426482 3 C s 101 9.031801 4 C s
130 -7.615639 5 C s 132 -6.436032 5 C py
43 -5.201508 2 C s 45 -5.067092 2 C py
159 -4.907483 6 C s 103 -4.341252 4 C py
74 -4.174276 3 C py 333 3.899066 13 H s
Vector 62 Occ=0.000000D+00 E= 1.136687D-01
MO Center= -2.7D-02, 5.1D-01, -1.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.725611 3 C s 101 5.003534 4 C s
43 -4.121969 2 C s 130 -3.909686 5 C s
45 -3.839434 2 C py 133 -3.430777 5 C pz
132 -2.446942 5 C py 103 -2.217327 4 C py
104 2.200042 4 C pz 73 -2.128749 3 C px
Vector 63 Occ=0.000000D+00 E= 1.152933D-01
MO Center= -4.1D-01, 4.6D-01, 9.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.150145 2 C s 162 3.133899 6 C pz
101 -2.821294 4 C s 75 2.770507 3 C pz
73 2.476545 3 C px 104 -2.197591 4 C pz
46 -2.137212 2 C pz 102 1.966602 4 C px
45 1.738433 2 C py 130 -1.523119 5 C s
Vector 64 Occ=0.000000D+00 E= 1.205977D-01
MO Center= -7.5D-01, 1.1D+00, 8.3D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.207876 3 C s 101 16.866793 4 C s
43 -14.972025 2 C s 45 -10.845143 2 C py
103 -10.886475 4 C py 130 -9.895025 5 C s
343 7.838352 14 H s 188 -7.530116 7 C s
73 -7.161216 3 C px 159 -6.990971 6 C s
Vector 65 Occ=0.000000D+00 E= 1.232892D-01
MO Center= -1.2D+00, -1.5D-01, 1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -24.021283 4 C s 43 23.341075 2 C s
73 12.503992 3 C px 45 11.135216 2 C py
190 -8.236071 7 C py 74 8.129335 3 C py
353 -8.034740 15 H s 217 7.132364 8 N s
188 6.292542 7 C s 102 6.144926 4 C px
Vector 66 Occ=0.000000D+00 E= 1.308430D-01
MO Center= 6.8D-02, 8.0D-01, -4.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.035608 4 C s 72 17.118153 3 C s
130 -12.026672 5 C s 43 -11.905761 2 C s
132 -11.366225 5 C py 159 -8.444363 6 C s
74 -7.588893 3 C py 188 -5.824001 7 C s
102 5.664560 4 C px 45 -4.263375 2 C py
Vector 67 Occ=0.000000D+00 E= 1.431607D-01
MO Center= 1.9D-01, 3.0D-01, 1.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.648732 3 C s 102 14.265440 4 C px
130 -11.142629 5 C s 132 -10.075510 5 C py
131 -8.587929 5 C px 343 -7.895040 14 H s
189 -5.441882 7 C px 353 -5.159399 15 H s
190 -4.866639 7 C py 73 4.212915 3 C px
Vector 68 Occ=0.000000D+00 E= 1.479211D-01
MO Center= 4.6D-02, 2.2D-01, 1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.715533 3 C s 132 -9.813062 5 C py
130 -8.820903 5 C s 162 -8.083773 6 C pz
101 7.044823 4 C s 275 -6.330987 10 O s
159 -5.658138 6 C s 246 5.605033 9 O s
191 5.139729 7 C pz 220 5.106800 8 N pz
Vector 69 Occ=0.000000D+00 E= 1.589185D-01
MO Center= -1.8D-01, 7.0D-02, 6.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.752671 3 C s 130 -16.448661 5 C s
132 -13.726974 5 C py 102 12.860863 4 C px
159 -8.887075 6 C s 73 5.597396 3 C px
75 -5.330937 3 C pz 188 -5.336502 7 C s
46 5.217797 2 C pz 133 -4.967493 5 C pz
Vector 70 Occ=0.000000D+00 E= 1.647152D-01
MO Center= -3.3D-01, 4.9D-01, -8.4D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 35.273313 3 C s 130 -24.619002 5 C s
102 18.830887 4 C px 132 -17.293193 5 C py
159 -12.871584 6 C s 217 10.717077 8 N s
103 -7.757423 4 C py 188 -7.232535 7 C s
101 6.895050 4 C s 161 6.667557 6 C py
Vector 71 Occ=0.000000D+00 E= 1.689876D-01
MO Center= -3.8D-01, 3.4D-01, -1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.846219 3 C s 130 -23.637809 5 C s
102 17.100317 4 C px 132 -16.067286 5 C py
159 -12.624541 6 C s 73 12.390670 3 C px
44 -9.742592 2 C px 160 -9.697981 6 C px
217 7.965186 8 N s 103 -7.739540 4 C py
Vector 72 Occ=0.000000D+00 E= 1.726701D-01
MO Center= -9.9D-02, -1.7D-01, -1.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.594492 3 C s 43 22.272194 2 C s
73 19.311746 3 C px 130 -18.688927 5 C s
101 -16.033625 4 C s 102 15.718967 4 C px
217 -14.658959 8 N s 103 -9.710870 4 C py
132 -8.774905 5 C py 45 7.714043 2 C py
Vector 73 Occ=0.000000D+00 E= 1.791480D-01
MO Center= -7.9D-01, 7.3D-01, 4.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.612147 3 C s 130 -22.637813 5 C s
101 18.418553 4 C s 132 -16.372992 5 C py
159 -14.010025 6 C s 102 10.795489 4 C px
188 -10.841646 7 C s 43 -10.285099 2 C s
44 -10.324760 2 C px 217 9.456251 8 N s
Vector 74 Occ=0.000000D+00 E= 1.850654D-01
MO Center= -1.5D-01, 4.9D-01, -7.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.125697 4 C s 43 -15.789488 2 C s
73 -14.502580 3 C px 217 -11.896860 8 N s
130 10.982129 5 C s 72 -8.995799 3 C s
102 -8.071259 4 C px 161 -8.093416 6 C py
160 6.797523 6 C px 132 6.552095 5 C py
Vector 75 Occ=0.000000D+00 E= 1.867517D-01
MO Center= -4.3D-02, 3.0D-01, 2.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 60.034743 4 C s 43 -49.374340 2 C s
45 -26.214886 2 C py 73 -23.842098 3 C px
72 20.736111 3 C s 74 -15.329008 3 C py
102 -14.133661 4 C px 159 -11.303256 6 C s
188 -11.228142 7 C s 131 10.553141 5 C px
Vector 76 Occ=0.000000D+00 E= 1.981401D-01
MO Center= 1.8D-01, 1.3D-01, -2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.917484 2 C s 217 -10.157938 8 N s
101 -9.226903 4 C s 102 9.204274 4 C px
73 8.095452 3 C px 72 6.697592 3 C s
161 -6.290429 6 C py 130 -5.465867 5 C s
275 4.352205 10 O s 74 4.317789 3 C py
Vector 77 Occ=0.000000D+00 E= 2.074894D-01
MO Center= -2.3D-01, 3.2D-02, 1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.656314 4 C s 43 -16.378764 2 C s
72 12.111762 3 C s 74 -9.239492 3 C py
130 -8.119673 5 C s 45 -8.018748 2 C py
159 -7.094091 6 C s 188 -6.357571 7 C s
132 -5.687368 5 C py 73 -4.899158 3 C px
Vector 78 Occ=0.000000D+00 E= 2.092320D-01
MO Center= 5.5D-01, -2.0D-01, 2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.013499 3 C s 130 -14.980443 5 C s
217 -13.559018 8 N s 102 10.956040 4 C px
132 -10.398818 5 C py 103 -8.918171 4 C py
161 -5.732826 6 C py 159 -5.344993 6 C s
160 4.516452 6 C px 246 4.487349 9 O s
Vector 79 Occ=0.000000D+00 E= 2.183270D-01
MO Center= 1.7D-01, 5.7D-01, 2.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 44.499470 3 C s 130 -32.593657 5 C s
102 26.270874 4 C px 43 17.341961 2 C s
132 -17.159398 5 C py 103 -15.143177 4 C py
73 14.938893 3 C px 159 -13.828959 6 C s
74 12.514051 3 C py 101 -9.226038 4 C s
Vector 80 Occ=0.000000D+00 E= 2.295438D-01
MO Center= -7.2D-01, 3.5D-02, 2.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.596342 4 C s 43 -15.324761 2 C s
72 12.934093 3 C s 132 -10.826016 5 C py
73 -8.757538 3 C px 189 7.835641 7 C px
45 -6.605172 2 C py 44 -5.728693 2 C px
74 -5.718108 3 C py 130 -5.481372 5 C s
Vector 81 Occ=0.000000D+00 E= 2.394468D-01
MO Center= -9.0D-01, 6.4D-01, 2.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 20.195356 4 C px 72 18.992566 3 C s
43 18.501740 2 C s 130 -16.643704 5 C s
73 16.118655 3 C px 132 -12.599535 5 C py
101 -11.481108 4 C s 343 -6.742822 14 H s
217 -6.293754 8 N s 45 5.734559 2 C py
Vector 82 Occ=0.000000D+00 E= 2.478491D-01
MO Center= -6.7D-01, -1.9D-01, -3.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.299360 3 C s 43 17.228815 2 C s
130 -15.642277 5 C s 73 13.079984 3 C px
102 13.046733 4 C px 103 -12.495342 4 C py
101 -12.189360 4 C s 74 11.102795 3 C py
190 -10.611565 7 C py 132 -9.780616 5 C py
Vector 83 Occ=0.000000D+00 E= 2.480484D-01
MO Center= -4.7D-01, -9.2D-02, 2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.054416 3 C s 43 32.863136 2 C s
102 27.235587 4 C px 101 -25.483961 4 C s
130 -25.182862 5 C s 73 24.840691 3 C px
132 -17.574883 5 C py 103 -11.244437 4 C py
74 9.941288 3 C py 45 9.651099 2 C py
Vector 84 Occ=0.000000D+00 E= 2.546251D-01
MO Center= -2.4D-01, 8.4D-01, -1.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.377909 2 C s 102 25.913557 4 C px
73 25.176980 3 C px 72 24.500051 3 C s
101 -23.364078 4 C s 130 -23.119254 5 C s
132 -10.571951 5 C py 45 9.788864 2 C py
103 -7.108193 4 C py 74 6.481615 3 C py
Vector 85 Occ=0.000000D+00 E= 2.605280D-01
MO Center= 1.2D-03, 4.5D-01, -1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 55.006940 3 C s 130 -35.943473 5 C s
101 31.068551 4 C s 132 -29.633807 5 C py
159 -21.119298 6 C s 102 20.908348 4 C px
45 -14.856128 2 C py 188 -14.369544 7 C s
43 -14.016598 2 C s 160 -10.473268 6 C px
Vector 86 Occ=0.000000D+00 E= 2.703015D-01
MO Center= 8.8D-01, 2.7D-01, -3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.723156 3 C s 133 5.987100 5 C pz
130 -5.803107 5 C s 102 5.090536 4 C px
217 4.869539 8 N s 162 -4.791553 6 C pz
44 4.133222 2 C px 132 -3.957741 5 C py
104 -3.884863 4 C pz 43 3.823349 2 C s
Vector 87 Occ=0.000000D+00 E= 2.728757D-01
MO Center= 1.1D+00, -5.7D-01, 2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -26.554148 4 C s 43 26.043490 2 C s
102 18.960993 4 C px 73 18.727948 3 C px
130 -16.773703 5 C s 72 16.528342 3 C s
217 9.911220 8 N s 74 9.334235 3 C py
45 8.914138 2 C py 103 -8.954727 4 C py
Vector 88 Occ=0.000000D+00 E= 2.865287D-01
MO Center= 1.7D-01, -5.6D-01, 3.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -13.407746 4 C s 43 12.788134 2 C s
74 11.474870 3 C py 102 7.303923 4 C px
219 -6.830647 8 N py 217 -6.486366 8 N s
162 -6.061646 6 C pz 246 5.952521 9 O s
333 -5.288590 13 H s 220 5.226672 8 N pz
Vector 89 Occ=0.000000D+00 E= 2.907579D-01
MO Center= 1.3D-01, 6.9D-01, -4.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 12.664822 4 C py 343 -8.522881 14 H s
102 6.131577 4 C px 161 5.799002 6 C py
72 -5.351893 3 C s 44 5.239667 2 C px
188 5.129580 7 C s 130 4.844990 5 C s
162 4.701193 6 C pz 159 4.665723 6 C s
Vector 90 Occ=0.000000D+00 E= 2.965915D-01
MO Center= -2.3D-02, 1.1D-01, -1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 9.905141 7 C py 103 -9.461833 4 C py
45 -8.698040 2 C py 74 8.255043 3 C py
72 7.800955 3 C s 161 -6.526605 6 C py
333 -5.833273 13 H s 131 5.551234 5 C px
43 -5.345869 2 C s 343 5.030478 14 H s
Vector 91 Occ=0.000000D+00 E= 2.979297D-01
MO Center= -5.5D-01, 3.3D-01, 2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.593653 4 C s 43 -26.389947 2 C s
72 25.362221 3 C s 45 -17.977656 2 C py
130 -16.880081 5 C s 132 -12.859372 5 C py
159 -12.546828 6 C s 188 -11.856596 7 C s
189 8.075234 7 C px 73 -7.123538 3 C px
Vector 92 Occ=0.000000D+00 E= 3.082939D-01
MO Center= 3.6D-01, -6.6D-01, -2.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.140691 2 C s 101 -17.485499 4 C s
73 16.328271 3 C px 72 16.036350 3 C s
102 15.865819 4 C px 130 -11.639956 5 C s
132 -10.248456 5 C py 190 -10.009032 7 C py
45 9.099720 2 C py 103 -7.493201 4 C py
Vector 93 Occ=0.000000D+00 E= 3.149832D-01
MO Center= 6.9D-02, -1.3D-01, -8.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.177737 3 C s 130 -22.943911 5 C s
101 22.805026 4 C s 132 -16.557161 5 C py
159 -15.706801 6 C s 160 -14.506343 6 C px
189 12.146789 7 C px 74 -11.976499 3 C py
43 -11.809402 2 C s 44 -10.120675 2 C px
Vector 94 Occ=0.000000D+00 E= 3.213705D-01
MO Center= -6.6D-03, -4.7D-01, -1.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -20.514323 4 C s 43 19.591142 2 C s
45 11.531836 2 C py 73 11.306589 3 C px
102 6.929683 4 C px 103 5.250200 4 C py
14 -5.114825 1 O s 353 4.242113 15 H s
343 -3.972405 14 H s 97 3.879393 4 C s
Vector 95 Occ=0.000000D+00 E= 3.271123D-01
MO Center= 1.4D+00, -3.6D-01, -1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.732903 3 C s 132 -19.115694 5 C py
130 -17.173445 5 C s 102 12.626736 4 C px
159 -10.605416 6 C s 161 9.802985 6 C py
73 9.460275 3 C px 304 -7.352840 11 O s
131 6.802894 5 C px 190 -6.779643 7 C py
Vector 96 Occ=0.000000D+00 E= 3.306544D-01
MO Center= -1.1D+00, -5.0D-01, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.388428 3 C s 14 7.029929 1 O s
132 -6.648339 5 C py 130 -6.589662 5 C s
101 6.430056 4 C s 43 -5.940767 2 C s
219 -5.643696 8 N py 159 -4.565199 6 C s
155 4.483484 6 C s 102 3.787511 4 C px
Vector 97 Occ=0.000000D+00 E= 3.480124D-01
MO Center= 3.2D-01, -2.4D-01, 2.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.065459 2 C s 101 -20.729547 4 C s
102 17.415478 4 C px 73 12.446123 3 C px
72 11.028291 3 C s 189 -10.848262 7 C px
131 -10.436017 5 C px 130 -9.855283 5 C s
160 9.641307 6 C px 132 -8.684110 5 C py
Vector 98 Occ=0.000000D+00 E= 3.510263D-01
MO Center= -2.7D-01, -9.1D-01, 3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 37.603144 3 C s 101 32.511166 4 C s
130 -23.803540 5 C s 43 -21.098077 2 C s
132 -16.795843 5 C py 159 -15.981352 6 C s
45 -14.415978 2 C py 188 -11.340526 7 C s
103 -9.062873 4 C py 102 7.042004 4 C px
Vector 99 Occ=0.000000D+00 E= 3.554319D-01
MO Center= -3.8D-01, -4.8D-01, 3.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 40.756054 3 C s 130 -27.713007 5 C s
132 -22.213502 5 C py 101 18.284212 4 C s
102 17.193204 4 C px 159 -14.869201 6 C s
189 13.219236 7 C px 160 -11.521489 6 C px
188 -9.229944 7 C s 44 -8.723435 2 C px
Vector 100 Occ=0.000000D+00 E= 3.638175D-01
MO Center= 1.4D+00, -8.0D-01, -3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.133222 2 C s 101 -17.129233 4 C s
73 10.304162 3 C px 102 8.795476 4 C px
45 8.338469 2 C py 217 -7.941922 8 N s
218 -6.312822 8 N px 74 5.380736 3 C py
306 -5.131939 11 O py 126 -4.633266 5 C s
Vector 101 Occ=0.000000D+00 E= 3.861485D-01
MO Center= 5.4D-01, 3.3D-01, 8.9D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.360944 3 C s 43 24.627632 2 C s
130 -23.658878 5 C s 102 21.220589 4 C px
73 20.612255 3 C px 101 -19.358662 4 C s
132 -13.336372 5 C py 103 -11.252024 4 C py
217 -9.550499 8 N s 304 9.531410 11 O s
Vector 102 Occ=0.000000D+00 E= 3.874985D-01
MO Center= -4.8D-01, -4.2D-01, 3.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.097988 3 C s 217 24.207342 8 N s
130 -18.450670 5 C s 160 -16.620795 6 C px
44 -14.966068 2 C px 189 13.561794 7 C px
73 13.205782 3 C px 161 13.018455 6 C py
132 -12.864672 5 C py 246 -11.642575 9 O s
Vector 103 Occ=0.000000D+00 E= 4.102828D-01
MO Center= -2.0D-01, 1.2D+00, 1.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.660766 3 C s 101 18.211780 4 C s
217 15.573510 8 N s 43 -13.032449 2 C s
130 -11.363532 5 C s 132 -10.435363 5 C py
159 -8.080939 6 C s 275 -8.043665 10 O s
45 -7.749406 2 C py 188 -6.777388 7 C s
Vector 104 Occ=0.000000D+00 E= 4.299884D-01
MO Center= 1.5D-02, 4.1D-01, -2.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 27.817723 8 N s 161 12.436168 6 C py
160 -10.665185 6 C px 246 -10.677888 9 O s
130 -8.013434 5 C s 159 -7.926689 6 C s
72 7.812632 3 C s 184 -7.269917 7 C s
275 -6.804840 10 O s 132 -6.723850 5 C py
Vector 105 Occ=0.000000D+00 E= 4.333729D-01
MO Center= -8.9D-01, 9.1D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.200468 3 C s 101 8.560102 4 C s
43 -8.261207 2 C s 44 7.790354 2 C px
45 -7.621714 2 C py 73 -7.259727 3 C px
68 -6.989562 3 C s 130 -6.763161 5 C s
103 -6.665229 4 C py 14 6.122798 1 O s
Vector 106 Occ=0.000000D+00 E= 4.394401D-01
MO Center= -3.4D-01, 1.0D+00, 1.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.202396 8 N s 246 -6.833730 9 O s
160 -6.547930 6 C px 161 5.922293 6 C py
218 4.901498 8 N px 190 -4.834782 7 C py
101 4.601837 4 C s 44 -3.944531 2 C px
189 3.799337 7 C px 162 3.511990 6 C pz
Vector 107 Occ=0.000000D+00 E= 4.461056D-01
MO Center= -3.7D-01, 8.6D-01, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 8.422770 11 O s 101 7.901621 4 C s
184 7.625902 7 C s 246 7.517019 9 O s
74 -7.046123 3 C py 97 -6.710217 4 C s
72 6.225265 3 C s 130 -6.166583 5 C s
43 -6.065260 2 C s 188 -6.028155 7 C s
Vector 108 Occ=0.000000D+00 E= 4.655811D-01
MO Center= 4.5D-01, 4.5D-01, -7.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.903333 4 C s 43 -14.226905 2 C s
72 13.182951 3 C s 217 8.224082 8 N s
45 -8.113686 2 C py 132 -7.884534 5 C py
130 -6.808076 5 C s 73 -5.981103 3 C px
159 -5.993340 6 C s 161 4.815371 6 C py
Vector 109 Occ=0.000000D+00 E= 4.690389D-01
MO Center= -1.9D-01, 1.9D-01, 1.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 13.919712 10 O s 246 -12.118484 9 O s
72 -11.959683 3 C s 218 8.216583 8 N px
132 7.402387 5 C py 220 -6.582026 8 N pz
130 5.870478 5 C s 219 5.143694 8 N py
102 -4.812459 4 C px 217 -4.326439 8 N s
Vector 110 Occ=0.000000D+00 E= 4.709535D-01
MO Center= 3.6D-01, -3.6D-01, 5.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 19.138563 9 O s 275 -17.671784 10 O s
218 -13.823128 8 N px 220 10.084789 8 N pz
72 7.104140 3 C s 219 -6.429549 8 N py
162 -5.770251 6 C pz 189 -5.703574 7 C px
132 -4.920819 5 C py 102 4.056500 4 C px
Vector 111 Occ=0.000000D+00 E= 4.881047D-01
MO Center= -1.2D+00, 8.2D-01, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.516230 3 C s 130 -23.345333 5 C s
102 17.570256 4 C px 132 -17.099935 5 C py
73 11.152741 3 C px 159 -11.132349 6 C s
44 -7.002039 2 C px 188 -6.826396 7 C s
14 -6.726697 1 O s 101 6.754593 4 C s
Vector 112 Occ=0.000000D+00 E= 4.974472D-01
MO Center= -3.5D-01, 2.7D-01, -1.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.792854 3 C s 101 13.229058 4 C s
130 -9.937941 5 C s 43 -9.174539 2 C s
132 -8.674771 5 C py 155 -8.163609 6 C s
159 -6.621346 6 C s 188 -5.456131 7 C s
45 -5.230561 2 C py 189 4.797615 7 C px
Vector 113 Occ=0.000000D+00 E= 5.044281D-01
MO Center= -1.7D-01, 9.5D-01, 1.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.548141 3 C s 101 10.714100 4 C s
217 9.584980 8 N s 130 -8.850685 5 C s
132 -8.754338 5 C py 43 -8.215130 2 C s
159 -7.374612 6 C s 155 -7.325763 6 C s
161 5.981558 6 C py 188 -5.771775 7 C s
Vector 114 Occ=0.000000D+00 E= 5.119929D-01
MO Center= -2.7D-01, 8.9D-01, 1.4D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.970034 2 C s 101 -10.957336 4 C s
102 7.483669 4 C px 73 7.007470 3 C px
72 6.959535 3 C s 39 6.491661 2 C s
126 -6.003352 5 C s 74 5.629481 3 C py
130 -5.355605 5 C s 45 5.078591 2 C py
Vector 115 Occ=0.000000D+00 E= 5.172070D-01
MO Center= 6.2D-01, 9.8D-01, 4.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -29.733900 4 C s 43 29.514539 2 C s
73 15.977697 3 C px 102 13.542951 4 C px
45 12.625719 2 C py 74 11.310455 3 C py
126 -7.941564 5 C s 155 6.608666 6 C s
39 6.554118 2 C s 103 -6.242935 4 C py
Vector 116 Occ=0.000000D+00 E= 5.241877D-01
MO Center= -1.5D+00, 6.9D-01, 1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.433422 3 C s 130 -25.828824 5 C s
102 21.008526 4 C px 132 -17.220034 5 C py
73 16.473481 3 C px 43 14.466697 2 C s
159 -11.237559 6 C s 103 -9.217540 4 C py
101 -8.773522 4 C s 126 -7.273037 5 C s
Vector 117 Occ=0.000000D+00 E= 5.406486D-01
MO Center= -5.3D-01, 6.9D-01, 8.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.261287 3 C s 130 -24.248358 5 C s
102 16.937353 4 C px 73 15.189973 3 C px
132 -14.844999 5 C py 159 -11.720048 6 C s
43 11.333780 2 C s 103 -8.490110 4 C py
126 8.471729 5 C s 68 -7.176421 3 C s
Vector 118 Occ=0.000000D+00 E= 5.473169D-01
MO Center= -8.0D-01, 1.0D+00, 1.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 10.471382 4 C px 43 7.866160 2 C s
72 7.510535 3 C s 132 -7.275170 5 C py
130 -5.972143 5 C s 161 5.957124 6 C py
39 -5.708866 2 C s 101 -5.263887 4 C s
73 4.230407 3 C px 343 -4.139132 14 H s
Vector 119 Occ=0.000000D+00 E= 5.535746D-01
MO Center= -9.7D-02, 1.1D+00, -2.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 12.836671 4 C px 43 10.827121 2 C s
72 8.369096 3 C s 132 -8.080604 5 C py
101 -7.891030 4 C s 217 7.624160 8 N s
130 -7.015419 5 C s 161 6.568636 6 C py
39 -5.684211 2 C s 73 5.536183 3 C px
Vector 120 Occ=0.000000D+00 E= 5.673219D-01
MO Center= -3.8D-01, 1.2D+00, 2.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.921271 8 N s 155 -4.437953 6 C s
101 -4.391843 4 C s 43 3.990957 2 C s
161 3.824030 6 C py 97 3.718747 4 C s
246 -3.294758 9 O s 45 2.877501 2 C py
103 2.782100 4 C py 104 -2.373069 4 C pz
Vector 121 Occ=0.000000D+00 E= 5.796301D-01
MO Center= -3.1D-01, 4.5D-01, 1.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.034345 8 N s 68 7.182902 3 C s
39 -6.206128 2 C s 246 -5.455028 9 O s
161 4.934490 6 C py 74 3.344761 3 C py
101 -2.892549 4 C s 160 -2.697826 6 C px
185 -2.277799 7 C px 332 -2.090874 13 H s
Vector 122 Occ=0.000000D+00 E= 5.908607D-01
MO Center= -1.6D-01, 1.5D+00, 9.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.751193 4 C s 74 -10.881868 3 C py
43 -9.366642 2 C s 68 -9.145766 3 C s
103 8.931228 4 C py 132 -7.974552 5 C py
97 7.481287 4 C s 126 -6.069001 5 C s
342 -5.763797 14 H s 39 5.197793 2 C s
Vector 123 Occ=0.000000D+00 E= 5.938373D-01
MO Center= -4.6D-01, 7.8D-01, -7.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -16.797900 4 C s 43 16.317819 2 C s
73 13.288884 3 C px 45 9.008622 2 C py
190 -7.153853 7 C py 184 6.568312 7 C s
102 5.749622 4 C px 68 -5.067232 3 C s
130 -4.699049 5 C s 352 -4.651626 15 H s
Vector 124 Occ=0.000000D+00 E= 6.066128D-01
MO Center= -6.0D-01, 8.8D-01, 2.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -22.122997 4 C s 43 21.568069 2 C s
73 13.090950 3 C px 45 12.345255 2 C py
97 11.024774 4 C s 102 8.680752 4 C px
184 8.565954 7 C s 189 -7.426981 7 C px
68 -6.564404 3 C s 190 -5.266331 7 C py
Vector 125 Occ=0.000000D+00 E= 6.173593D-01
MO Center= -5.5D-01, 1.3D+00, 4.1D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.383669 3 C s 102 15.802662 4 C px
43 14.756138 2 C s 130 -13.351126 5 C s
97 13.068897 4 C s 101 -11.596033 4 C s
74 9.687039 3 C py 132 -8.574970 5 C py
73 7.537122 3 C px 190 5.732751 7 C py
Vector 126 Occ=0.000000D+00 E= 6.244486D-01
MO Center= -4.6D-01, 8.8D-01, 8.2D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.981152 2 C s 126 9.887566 5 C s
217 7.810625 8 N s 155 -6.786654 6 C s
43 5.307021 2 C s 101 -5.210503 4 C s
246 -5.164787 9 O s 68 -4.167790 3 C s
304 -4.052658 11 O s 14 -3.095963 1 O s
Vector 127 Occ=0.000000D+00 E= 6.266371D-01
MO Center= -5.2D-01, 9.0D-01, -1.0D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.954075 5 C s 39 11.634825 2 C s
68 -8.190346 3 C s 72 8.090764 3 C s
155 -7.995511 6 C s 217 7.391596 8 N s
43 6.714054 2 C s 102 5.510472 4 C px
101 -5.439479 4 C s 130 -5.369130 5 C s
Vector 128 Occ=0.000000D+00 E= 6.440291D-01
MO Center= -2.6D-01, 6.5D-01, 7.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.219513 2 C s 101 -8.905484 4 C s
45 8.035057 2 C py 39 7.966587 2 C s
103 7.643668 4 C py 102 6.605784 4 C px
190 -6.487211 7 C py 161 6.216814 6 C py
68 5.781395 3 C s 131 -5.768271 5 C px
Vector 129 Occ=0.000000D+00 E= 6.458132D-01
MO Center= -8.1D-01, 2.6D-01, -7.5D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.988821 6 C s 184 5.121882 7 C s
217 -4.247850 8 N s 213 -3.568007 8 N s
97 -3.534875 4 C s 185 -3.405850 7 C px
68 -3.290432 3 C s 128 3.225158 5 C py
41 3.062860 2 C py 246 2.809749 9 O s
Vector 130 Occ=0.000000D+00 E= 6.690098D-01
MO Center= -5.4D-01, 1.3D-01, 1.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.374439 6 C s 217 -7.983351 8 N s
72 -7.502982 3 C s 39 -6.256222 2 C s
130 5.200458 5 C s 132 4.952965 5 C py
102 -4.721620 4 C px 161 -4.206200 6 C py
275 4.155854 10 O s 185 -3.553452 7 C px
Vector 131 Occ=0.000000D+00 E= 6.865465D-01
MO Center= 1.2D+00, 2.1D-01, -8.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.438099 8 N s 217 -5.025281 8 N s
101 4.244311 4 C s 126 4.174931 5 C s
97 -3.921914 4 C s 161 -3.578088 6 C py
184 -2.993876 7 C s 43 -2.690735 2 C s
45 -1.836390 2 C py 209 -1.773426 8 N s
Vector 132 Occ=0.000000D+00 E= 6.897668D-01
MO Center= 1.7D-01, 6.5D-01, 4.4D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.651501 5 C s 43 -12.244682 2 C s
97 -11.979930 4 C s 72 -11.839546 3 C s
68 11.571730 3 C s 101 10.413441 4 C s
102 -8.336514 4 C px 130 8.311902 5 C s
73 -7.889332 3 C px 39 -7.418935 2 C s
Vector 133 Occ=0.000000D+00 E= 7.073197D-01
MO Center= -3.1D-01, 5.1D-01, 2.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.388633 7 C s 155 -10.460772 6 C s
39 -10.166465 2 C s 72 8.522597 3 C s
130 -7.390415 5 C s 101 6.622880 4 C s
132 -5.001000 5 C py 43 -4.937858 2 C s
217 4.812150 8 N s 97 -4.594127 4 C s
Vector 134 Occ=0.000000D+00 E= 7.156144D-01
MO Center= -2.6D-01, -5.2D-01, -1.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.463480 6 C s 184 -9.027966 7 C s
213 8.013884 8 N s 39 7.537905 2 C s
101 6.912489 4 C s 217 -5.003852 8 N s
43 -4.618428 2 C s 73 -3.835970 3 C px
185 -3.460447 7 C px 68 -3.295450 3 C s
Vector 135 Occ=0.000000D+00 E= 7.329765D-01
MO Center= -5.7D-01, 5.8D-01, 1.1D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.184526 4 C s 43 -2.470389 2 C s
73 -1.607790 3 C px 45 -1.421276 2 C py
39 1.380980 2 C s 187 1.361860 7 C pz
275 -1.324861 10 O s 158 -1.246631 6 C pz
246 1.205515 9 O s 220 1.126986 8 N pz
Vector 136 Occ=0.000000D+00 E= 7.444065D-01
MO Center= -1.1D+00, 8.7D-01, 3.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.643055 4 C s 184 -7.037296 7 C s
43 -6.542326 2 C s 155 5.727218 6 C s
39 5.182211 2 C s 73 -3.457241 3 C px
45 -3.427721 2 C py 185 -2.869486 7 C px
74 -2.796405 3 C py 102 -2.619460 4 C px
Vector 137 Occ=0.000000D+00 E= 7.626586D-01
MO Center= -1.2D-01, 1.7D-01, 5.4D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.590161 7 C s 39 7.069377 2 C s
213 -5.393547 8 N s 155 5.013436 6 C s
101 4.492424 4 C s 43 -4.086072 2 C s
156 -3.761363 6 C px 128 -3.126313 5 C py
74 -3.072718 3 C py 14 -2.902403 1 O s
Vector 138 Occ=0.000000D+00 E= 7.769562D-01
MO Center= -6.5D-01, 1.3D+00, 1.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.203192 2 C py 128 -8.686984 5 C py
69 8.137418 3 C px 184 7.453256 7 C s
98 6.724419 4 C px 68 -6.357607 3 C s
185 -6.196669 7 C px 70 6.056924 3 C py
99 -5.868854 4 C py 101 5.513818 4 C s
Vector 139 Occ=0.000000D+00 E= 7.898216D-01
MO Center= 5.1D-02, 6.4D-01, -3.5D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.144345 7 C s 72 -7.670116 3 C s
41 7.189297 2 C py 132 5.393991 5 C py
155 -5.378429 6 C s 157 -5.123458 6 C py
102 -5.049043 4 C px 130 4.858978 5 C s
126 4.209689 5 C s 69 4.120593 3 C px
Vector 140 Occ=0.000000D+00 E= 8.028351D-01
MO Center= 2.9D-01, 3.7D-01, 2.4D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.092797 3 C s 130 -10.022132 5 C s
102 7.242173 4 C px 132 -7.047766 5 C py
68 -6.958659 3 C s 155 5.539624 6 C s
101 5.326629 4 C s 159 -5.169409 6 C s
103 -4.256830 4 C py 14 4.156084 1 O s
Vector 141 Occ=0.000000D+00 E= 8.122763D-01
MO Center= 6.8D-02, -6.8D-01, -1.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.882827 8 N s 72 6.394633 3 C s
126 5.472567 5 C s 155 5.073797 6 C s
41 4.585168 2 C py 102 4.383722 4 C px
130 -4.245729 5 C s 184 4.258142 7 C s
68 -4.184948 3 C s 132 -3.950659 5 C py
Vector 142 Occ=0.000000D+00 E= 8.264109D-01
MO Center= 1.7D-01, -2.0D-01, 4.8D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.067457 5 C s 157 -7.002445 6 C py
213 -6.449455 8 N s 217 5.829535 8 N s
102 -5.660260 4 C px 72 -5.583070 3 C s
41 5.201918 2 C py 132 5.214717 5 C py
39 -4.835034 2 C s 189 4.472638 7 C px
Vector 143 Occ=0.000000D+00 E= 8.546079D-01
MO Center= 1.8D-01, 1.6D-01, -1.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.670027 7 C s 156 11.335530 6 C px
128 9.008940 5 C py 97 -8.127843 4 C s
213 -7.100292 8 N s 185 5.826373 7 C px
72 -5.148157 3 C s 40 -4.963315 2 C px
98 -4.326600 4 C px 101 -4.310086 4 C s
Vector 144 Occ=0.000000D+00 E= 8.686233D-01
MO Center= 2.0D-01, 1.8D-01, -4.3D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.672636 3 C s 130 -11.269189 5 C s
132 -9.184818 5 C py 101 7.671464 4 C s
159 -6.604795 6 C s 102 6.011519 4 C px
156 -5.423565 6 C px 217 5.336200 8 N s
126 4.961029 5 C s 157 -4.837395 6 C py
Vector 145 Occ=0.000000D+00 E= 8.764874D-01
MO Center= -3.8D-01, -2.7D-01, 7.0D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 6.508510 7 C px 73 6.354105 3 C px
217 -6.199975 8 N s 72 6.153097 3 C s
275 5.909136 10 O s 130 -5.770746 5 C s
43 5.279097 2 C s 44 -5.148582 2 C px
184 5.002051 7 C s 160 -4.918502 6 C px
Vector 146 Occ=0.000000D+00 E= 9.037919D-01
MO Center= -1.0D-01, 3.0D-01, 1.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -8.192868 7 C s 97 7.730124 4 C s
156 -7.659130 6 C px 304 -7.317174 11 O s
72 -6.987453 3 C s 130 6.923356 5 C s
127 6.236521 5 C px 102 -6.106631 4 C px
128 -5.882969 5 C py 43 -5.742438 2 C s
Vector 147 Occ=0.000000D+00 E= 9.129245D-01
MO Center= -2.1D-01, 5.7D-01, 3.5D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.066706 4 C s 72 14.062272 3 C s
43 -11.884343 2 C s 130 -9.677142 5 C s
40 8.085870 2 C px 14 7.529474 1 O s
159 -7.193920 6 C s 45 -7.081408 2 C py
132 -6.837135 5 C py 188 -5.804414 7 C s
Vector 148 Occ=0.000000D+00 E= 9.328790D-01
MO Center= 1.2D-01, 1.2D-01, 1.5D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.621004 3 C s 155 -8.065293 6 C s
130 -7.164150 5 C s 132 -6.272272 5 C py
102 5.673841 4 C px 128 -5.074426 5 C py
304 4.379464 11 O s 68 -3.984709 3 C s
184 3.962675 7 C s 97 3.681365 4 C s
Vector 149 Occ=0.000000D+00 E= 9.408450D-01
MO Center= -7.9D-01, 7.8D-01, 9.7D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.867711 2 C s 101 -9.710570 4 C s
45 5.723712 2 C py 73 5.612338 3 C px
213 4.973318 8 N s 184 4.468284 7 C s
14 -4.357310 1 O s 40 -3.735990 2 C px
102 3.395017 4 C px 157 2.959033 6 C py
Vector 150 Occ=0.000000D+00 E= 9.691995D-01
MO Center= -1.4D-01, 6.1D-01, 1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 6.148189 6 C py 213 5.971713 8 N s
101 -5.598494 4 C s 43 5.192305 2 C s
68 4.794062 3 C s 304 -3.559489 11 O s
72 -3.271436 3 C s 70 -3.148084 3 C py
97 -3.151925 4 C s 45 3.096312 2 C py
Vector 151 Occ=0.000000D+00 E= 9.960790D-01
MO Center= -1.5D-01, 2.4D-02, -2.9D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.767547 3 C s 130 -6.950456 5 C s
101 6.108786 4 C s 97 -5.361061 4 C s
126 5.203027 5 C s 132 -4.900882 5 C py
157 -4.844807 6 C py 68 4.440356 3 C s
43 -3.909373 2 C s 159 -3.534279 6 C s
Vector 152 Occ=0.000000D+00 E= 1.018477D+00
MO Center= 7.8D-01, 3.6D-01, -2.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.980583 6 C s 101 6.170609 4 C s
304 -6.004569 11 O s 157 5.765637 6 C py
128 5.356889 5 C py 131 5.380701 5 C px
43 -4.712805 2 C s 126 -4.413101 5 C s
39 3.851150 2 C s 127 3.260613 5 C px
Vector 153 Occ=0.000000D+00 E= 1.022258D+00
MO Center= -2.9D-01, -6.2D-02, 6.7D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.983595 2 C s 72 -8.802665 3 C s
97 8.709281 4 C s 68 -8.594198 3 C s
155 6.798434 6 C s 130 6.296625 5 C s
132 5.660166 5 C py 101 -5.499669 4 C s
70 4.970324 3 C py 99 -3.903482 4 C py
Vector 154 Occ=0.000000D+00 E= 1.023805D+00
MO Center= -8.7D-01, -3.8D-02, 1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.093139 3 C s 130 -9.558035 5 C s
155 -8.936918 6 C s 97 -8.408514 4 C s
68 8.014885 3 C s 126 7.385302 5 C s
102 6.340848 4 C px 132 -6.050908 5 C py
304 5.747559 11 O s 14 -5.549580 1 O s
Vector 155 Occ=0.000000D+00 E= 1.026103D+00
MO Center= -2.7D-01, -4.4D-01, -7.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.371301 3 C s 97 -10.072091 4 C s
68 8.138687 3 C s 130 -7.912400 5 C s
132 -6.037189 5 C py 128 5.065981 5 C py
101 5.025752 4 C s 102 4.525667 4 C px
213 4.541615 8 N s 275 -4.519529 10 O s
Vector 156 Occ=0.000000D+00 E= 1.041721D+00
MO Center= 1.9D-01, -3.8D-02, -1.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.151602 3 C s 101 14.855972 4 C s
130 -12.325183 5 C s 126 12.149132 5 C s
184 -10.514134 7 C s 132 -9.546484 5 C py
43 -9.228284 2 C s 159 -8.508142 6 C s
45 -7.375384 2 C py 155 -7.120390 6 C s
Vector 157 Occ=0.000000D+00 E= 1.048229D+00
MO Center= 2.4D-01, -1.1D-01, -1.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 23.064292 5 C s 97 -21.733462 4 C s
68 21.267214 3 C s 39 -16.371857 2 C s
155 -14.805697 6 C s 184 11.470357 7 C s
99 8.554535 4 C py 127 -8.537750 5 C px
72 -7.961292 3 C s 70 -7.737901 3 C py
Vector 158 Occ=0.000000D+00 E= 1.051289D+00
MO Center= 1.3D-01, 7.1D-02, 2.4D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -9.609889 3 C s 39 9.301462 2 C s
130 6.849724 5 C s 184 -6.668521 7 C s
97 6.383461 4 C s 132 5.879388 5 C py
155 5.396028 6 C s 102 -5.079386 4 C px
213 -4.675985 8 N s 68 -4.258916 3 C s
Vector 159 Occ=0.000000D+00 E= 1.055965D+00
MO Center= 9.9D-01, -6.7D-01, -3.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.657990 3 C s 155 13.239525 6 C s
39 12.467751 2 C s 68 -11.363020 3 C s
184 -9.648153 7 C s 130 -9.468166 5 C s
126 -8.628677 5 C s 97 7.530786 4 C s
132 -7.277978 5 C py 159 -7.248514 6 C s
Vector 160 Occ=0.000000D+00 E= 1.068216D+00
MO Center= -1.3D+00, 7.2D-02, 3.5D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.496066 6 C s 72 6.000159 3 C s
126 -5.342393 5 C s 130 -3.749132 5 C s
132 -3.648826 5 C py 156 2.973718 6 C px
128 2.788416 5 C py 157 2.721741 6 C py
101 2.468920 4 C s 159 -2.352843 6 C s
Vector 161 Occ=0.000000D+00 E= 1.072268D+00
MO Center= -2.5D-01, 1.3D-01, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.129342 2 C s 126 -15.082811 5 C s
97 14.305106 4 C s 184 -12.740490 7 C s
68 -12.302931 3 C s 155 7.512619 6 C s
186 -6.274313 7 C py 99 -6.002925 4 C py
101 5.259768 4 C s 157 4.807573 6 C py
Vector 162 Occ=0.000000D+00 E= 1.081017D+00
MO Center= 8.1D-02, -3.6D-01, 1.4D-04, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -17.896284 6 C s 126 17.297313 5 C s
184 13.396303 7 C s 39 -9.199886 2 C s
157 -9.012053 6 C py 68 7.823966 3 C s
186 5.817541 7 C py 72 5.144108 3 C s
128 -4.624755 5 C py 127 -4.280467 5 C px
Vector 163 Occ=0.000000D+00 E= 1.092438D+00
MO Center= -4.9D-01, 5.2D-02, -6.0D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.847194 2 C s 97 8.385053 4 C s
126 -8.391364 5 C s 72 -8.323983 3 C s
101 -6.249037 4 C s 275 -5.890467 10 O s
130 5.837634 5 C s 157 5.202046 6 C py
214 -4.618964 8 N px 186 -4.391390 7 C py
Vector 164 Occ=0.000000D+00 E= 1.095947D+00
MO Center= 6.7D-01, -4.7D-01, 3.3D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.238478 3 C s 275 -8.647777 10 O s
132 -5.760370 5 C py 130 -5.714303 5 C s
217 5.519702 8 N s 39 -5.130221 2 C s
159 -3.921375 6 C s 101 3.871492 4 C s
219 -3.623193 8 N py 246 3.458282 9 O s
Vector 165 Occ=0.000000D+00 E= 1.108841D+00
MO Center= -3.9D-01, 2.9D-01, 2.5D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 18.548953 7 C s 72 10.941328 3 C s
126 10.645731 5 C s 217 -9.590417 8 N s
155 -9.358478 6 C s 39 -9.011017 2 C s
186 8.820297 7 C py 157 -8.645585 6 C py
97 -8.317231 4 C s 101 8.137166 4 C s
Vector 166 Occ=0.000000D+00 E= 1.116329D+00
MO Center= -5.4D-02, 4.6D-01, 4.9D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.237058 5 C s 101 -9.125418 4 C s
43 8.735341 2 C s 73 5.153211 3 C px
39 -4.651938 2 C s 45 4.454231 2 C py
68 3.782876 3 C s 156 -3.687249 6 C px
157 -3.673286 6 C py 128 -3.648735 5 C py
Vector 167 Occ=0.000000D+00 E= 1.127542D+00
MO Center= -7.8D-02, -6.4D-02, -7.0D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 21.730111 7 C s 68 13.130003 3 C s
155 -12.992002 6 C s 39 -11.507767 2 C s
97 -7.951804 4 C s 156 7.917583 6 C px
126 6.625105 5 C s 127 -6.596471 5 C px
186 6.544829 7 C py 157 -6.058509 6 C py
Vector 168 Occ=0.000000D+00 E= 1.132954D+00
MO Center= 2.9D-01, 5.1D-01, -1.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -13.295061 4 C s 97 -12.504814 4 C s
43 12.342458 2 C s 68 11.295063 3 C s
217 -8.323040 8 N s 73 7.129046 3 C px
45 6.086270 2 C py 99 6.018936 4 C py
128 5.393978 5 C py 184 5.359236 7 C s
Vector 169 Occ=0.000000D+00 E= 1.150487D+00
MO Center= -2.4D-01, -4.3D-02, -1.4D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.049642 4 C s 184 -11.603169 7 C s
155 8.005066 6 C s 101 -6.460914 4 C s
43 6.064556 2 C s 185 -5.812543 7 C px
39 -5.486122 2 C s 69 -4.661484 3 C px
68 -4.529571 3 C s 127 4.305317 5 C px
Vector 170 Occ=0.000000D+00 E= 1.155742D+00
MO Center= 2.1D-01, -2.3D-01, 2.9D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -12.157920 5 C s 217 -11.573299 8 N s
39 11.390666 2 C s 184 -11.365960 7 C s
72 -9.986563 3 C s 246 9.524341 9 O s
97 9.330133 4 C s 155 9.359746 6 C s
130 7.944686 5 C s 40 6.903097 2 C px
Vector 171 Occ=0.000000D+00 E= 1.164037D+00
MO Center= -5.4D-01, 2.2D-01, 2.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.983415 3 C s 184 12.998184 7 C s
97 -11.124289 4 C s 155 -8.206726 6 C s
40 -7.161076 2 C px 101 7.082659 4 C s
43 -5.565479 2 C s 70 -5.556764 3 C py
156 4.722480 6 C px 186 4.579396 7 C py
Vector 172 Occ=0.000000D+00 E= 1.181612D+00
MO Center= -6.7D-01, 5.5D-01, 4.6D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 11.262538 2 C px 68 -9.872040 3 C s
10 9.035971 1 O s 126 -8.236427 5 C s
72 -8.015774 3 C s 97 7.746871 4 C s
101 -7.472995 4 C s 70 6.595748 3 C py
184 -5.371467 7 C s 39 5.294540 2 C s
Vector 173 Occ=0.000000D+00 E= 1.190170D+00
MO Center= -1.8D-01, 1.3D+00, -1.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 19.851216 3 C s 155 -12.741078 6 C s
97 -10.176211 4 C s 184 8.730687 7 C s
39 -6.999689 2 C s 98 6.855743 4 C px
157 -5.975020 6 C py 127 -5.143007 5 C px
69 5.025137 3 C px 70 -4.927741 3 C py
Vector 174 Occ=0.000000D+00 E= 1.208356D+00
MO Center= 3.6D-01, -3.8D-01, -1.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.639271 10 O s 217 -8.598113 8 N s
126 -7.789998 5 C s 97 7.445825 4 C s
39 7.336196 2 C s 68 -6.730430 3 C s
155 5.508096 6 C s 127 4.932599 5 C px
219 4.825111 8 N py 99 -4.544921 4 C py
Vector 175 Occ=0.000000D+00 E= 1.210521D+00
MO Center= -3.1D-01, -2.3D-01, 6.0D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.936168 5 C s 275 11.103072 10 O s
72 -10.491909 3 C s 68 7.374132 3 C s
130 6.775634 5 C s 246 -6.673372 9 O s
132 6.267121 5 C py 156 -6.037593 6 C px
217 -6.009200 8 N s 127 -5.670890 5 C px
Vector 176 Occ=0.000000D+00 E= 1.223232D+00
MO Center= 6.0D-01, 9.9D-02, -9.1D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.740392 2 C s 217 -9.825886 8 N s
101 7.871811 4 C s 43 -6.215119 2 C s
184 -5.762221 7 C s 213 5.483933 8 N s
271 -4.612740 10 O s 242 -4.498804 9 O s
275 4.435245 10 O s 73 -4.290980 3 C px
Vector 177 Occ=0.000000D+00 E= 1.235469D+00
MO Center= 3.2D-01, -3.3D-01, -1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -16.170195 8 N s 246 15.823976 9 O s
126 15.194501 5 C s 39 -13.593903 2 C s
184 11.899906 7 C s 155 -8.287223 6 C s
218 -8.206014 8 N px 161 -7.239294 6 C py
40 -7.102992 2 C px 160 6.968883 6 C px
Vector 178 Occ=0.000000D+00 E= 1.237683D+00
MO Center= 2.3D-01, -5.1D-01, -5.0D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.751751 7 C s 39 -8.528856 2 C s
155 -7.172415 6 C s 40 -6.981174 2 C px
68 6.419169 3 C s 43 -5.930535 2 C s
10 -5.590919 1 O s 246 -5.063762 9 O s
102 -5.014945 4 C px 218 4.640653 8 N px
Vector 179 Occ=0.000000D+00 E= 1.264273D+00
MO Center= 4.3D-01, -6.0D-01, -1.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -11.661177 10 O s 72 11.067155 3 C s
126 8.654844 5 C s 246 8.418517 9 O s
39 -8.190499 2 C s 271 7.977408 10 O s
132 -7.905884 5 C py 242 -7.798927 9 O s
184 -7.046199 7 C s 130 -6.508655 5 C s
Vector 180 Occ=0.000000D+00 E= 1.271034D+00
MO Center= -1.6D-01, 6.9D-01, 5.9D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.544546 3 C s 155 -15.311751 6 C s
43 -13.695182 2 C s 101 12.979439 4 C s
98 12.623479 4 C px 69 10.797396 3 C px
97 -9.726381 4 C s 128 -9.286273 5 C py
73 -8.824705 3 C px 72 -7.572556 3 C s
Vector 181 Occ=0.000000D+00 E= 1.276509D+00
MO Center= 4.2D-01, -2.4D-01, 3.7D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 23.777805 2 C s 68 -19.706502 3 C s
97 18.845681 4 C s 184 -16.374631 7 C s
127 13.748976 5 C px 155 13.519102 6 C s
126 -11.507438 5 C s 157 9.426569 6 C py
186 -9.413662 7 C py 40 9.061930 2 C px
Vector 182 Occ=0.000000D+00 E= 1.288886D+00
MO Center= -2.2D-01, 1.7D-02, 2.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.452892 4 C s 69 -7.507127 3 C px
155 -6.678433 6 C s 217 6.695530 8 N s
41 -5.680998 2 C py 43 5.085067 2 C s
101 -5.009393 4 C s 72 4.877775 3 C s
102 4.894953 4 C px 213 -4.786685 8 N s
Vector 183 Occ=0.000000D+00 E= 1.299841D+00
MO Center= -7.3D-01, 2.9D-01, 7.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 13.736992 6 C s 184 10.252507 7 C s
72 -9.662896 3 C s 217 -9.210373 8 N s
68 -8.381930 3 C s 41 8.129869 2 C py
39 -6.460043 2 C s 130 6.355878 5 C s
126 -6.240046 5 C s 97 5.607579 4 C s
Vector 184 Occ=0.000000D+00 E= 1.318904D+00
MO Center= -5.1D-01, 3.1D-01, 8.3D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.198609 3 C s 39 -12.577189 2 C s
97 -12.356901 4 C s 126 9.701732 5 C s
70 -5.121823 3 C py 99 5.143225 4 C py
40 -4.984791 2 C px 127 -4.886788 5 C px
10 -4.401875 1 O s 155 4.351904 6 C s
Vector 185 Occ=0.000000D+00 E= 1.330364D+00
MO Center= -5.9D-02, 4.0D-01, 6.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.837172 6 C s 184 -12.545646 7 C s
97 -11.671358 4 C s 68 10.888299 3 C s
156 -6.219431 6 C px 126 4.910458 5 C s
217 -4.881574 8 N s 185 -4.775949 7 C px
98 4.201935 4 C px 151 -3.802084 6 C s
Vector 186 Occ=0.000000D+00 E= 1.347375D+00
MO Center= -5.3D-01, 8.4D-01, 7.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.832796 6 C s 184 -8.269797 7 C s
39 6.218577 2 C s 126 -6.242736 5 C s
186 -4.921230 7 C py 40 4.372488 2 C px
10 3.932880 1 O s 157 3.710927 6 C py
68 -3.448672 3 C s 72 -3.288216 3 C s
Vector 187 Occ=0.000000D+00 E= 1.354238D+00
MO Center= 1.7D-01, 1.2D+00, 5.8D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 21.566567 7 C s 155 -14.294084 6 C s
97 -9.660272 4 C s 127 -9.560050 5 C px
156 8.513066 6 C px 39 -8.052253 2 C s
157 -7.438568 6 C py 300 6.391368 11 O s
40 -6.216718 2 C px 213 -6.236718 8 N s
Vector 188 Occ=0.000000D+00 E= 1.368932D+00
MO Center= -4.1D-01, 1.4D+00, 7.0D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.203098 5 C s 68 -9.910289 3 C s
155 -8.294397 6 C s 98 -6.732059 4 C px
69 -6.411125 3 C px 41 -5.659033 2 C py
99 5.031596 4 C py 74 -4.660739 3 C py
128 4.184834 5 C py 304 -3.532965 11 O s
Vector 189 Occ=0.000000D+00 E= 1.380232D+00
MO Center= -1.0D+00, 9.2D-01, 1.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 13.978647 6 C px 128 12.446103 5 C py
185 9.485525 7 C px 39 -9.114766 2 C s
184 8.349823 7 C s 126 -6.844221 5 C s
98 -6.475243 4 C px 41 -6.374827 2 C py
70 -6.057264 3 C py 157 5.790013 6 C py
Vector 190 Occ=0.000000D+00 E= 1.400116D+00
MO Center= -1.3D-01, 4.1D-01, 3.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 23.522349 5 C s 39 14.063883 2 C s
97 -12.283990 4 C s 155 -10.975596 6 C s
127 -9.128112 5 C px 101 7.631185 4 C s
184 -6.724582 7 C s 300 6.626218 11 O s
72 5.862900 3 C s 99 5.650588 4 C py
Vector 191 Occ=0.000000D+00 E= 1.403864D+00
MO Center= 3.7D-01, 6.6D-01, -1.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.630821 4 C s 126 -10.245660 5 C s
127 9.905480 5 C px 155 9.152818 6 C s
72 -8.047062 3 C s 300 -7.677457 11 O s
157 6.052304 6 C py 130 5.992633 5 C s
69 -4.347931 3 C px 102 -4.347009 4 C px
Vector 192 Occ=0.000000D+00 E= 1.410754D+00
MO Center= -9.5D-02, 6.2D-01, 5.5D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.671586 2 C s 72 -10.702740 3 C s
130 9.755915 5 C s 43 -9.291282 2 C s
102 -9.284359 4 C px 73 -7.819879 3 C px
155 7.824629 6 C s 184 -7.717683 7 C s
101 7.114813 4 C s 132 6.308518 5 C py
Vector 193 Occ=0.000000D+00 E= 1.422258D+00
MO Center= -1.2D+00, 4.5D-01, 1.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.622611 3 C s 41 -12.402584 2 C py
185 10.669888 7 C px 157 8.596580 6 C py
128 8.352418 5 C py 156 7.606987 6 C px
70 -7.129772 3 C py 97 -7.106005 4 C s
10 -6.392288 1 O s 72 6.097346 3 C s
Vector 194 Occ=0.000000D+00 E= 1.447102D+00
MO Center= -2.3D-01, 6.5D-01, 6.8D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 24.757410 2 C s 155 22.419973 6 C s
184 -22.131113 7 C s 97 21.014762 4 C s
68 -20.787166 3 C s 126 -20.170173 5 C s
72 10.901759 3 C s 43 10.115047 2 C s
102 8.545202 4 C px 186 -8.393967 7 C py
Vector 195 Occ=0.000000D+00 E= 1.460787D+00
MO Center= 1.6D-01, -3.2D-01, 2.7D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 20.975806 6 C s 39 16.251458 2 C s
184 -14.972642 7 C s 126 -12.350702 5 C s
68 -12.113442 3 C s 97 11.537384 4 C s
186 -5.848111 7 C py 40 5.702705 2 C px
127 5.442053 5 C px 98 -4.497900 4 C px
Vector 196 Occ=0.000000D+00 E= 1.467473D+00
MO Center= -2.9D-01, 4.6D-01, 6.1D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 29.014138 7 C s 155 -22.199027 6 C s
126 20.031780 5 C s 68 17.441308 3 C s
97 -17.225761 4 C s 43 15.579030 2 C s
101 -15.039296 4 C s 39 -14.765326 2 C s
156 11.768615 6 C px 102 11.653209 4 C px
Vector 197 Occ=0.000000D+00 E= 1.485012D+00
MO Center= 4.4D-01, 1.3D+00, -9.3D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 25.045903 4 C s 68 -19.088082 3 C s
39 16.664712 2 C s 126 -16.134009 5 C s
155 15.080452 6 C s 184 -14.130828 7 C s
156 -6.753297 6 C px 127 6.516490 5 C px
132 -5.200332 5 C py 185 -5.190089 7 C px
Vector 198 Occ=0.000000D+00 E= 1.515219D+00
MO Center= -1.0D-01, 4.3D-01, 4.2D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.117861 5 C s 157 -7.296348 6 C py
213 -5.312452 8 N s 73 -5.096233 3 C px
130 4.593490 5 C s 72 -4.192139 3 C s
127 -3.941190 5 C px 41 3.790935 2 C py
70 3.664745 3 C py 185 -3.282495 7 C px
Vector 199 Occ=0.000000D+00 E= 1.539626D+00
MO Center= 2.4D-01, -6.2D-01, -4.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.352912 3 C s 97 -6.275699 4 C s
43 -6.217905 2 C s 102 -5.076655 4 C px
73 -4.671380 3 C px 185 4.490605 7 C px
41 -4.455146 2 C py 132 3.983493 5 C py
101 3.840599 4 C s 190 3.859639 7 C py
Vector 200 Occ=0.000000D+00 E= 1.562827D+00
MO Center= 1.7D-02, -7.7D-01, 8.0D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -12.658690 8 N s 126 12.359217 5 C s
155 -11.507598 6 C s 157 -10.119917 6 C py
97 -9.922360 4 C s 127 -8.798687 5 C px
184 7.492357 7 C s 156 6.912436 6 C px
68 6.200916 3 C s 101 5.372852 4 C s
Vector 201 Occ=0.000000D+00 E= 1.611925D+00
MO Center= -4.1D-01, -1.1D-01, 8.8D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.435739 7 C s 101 -5.369254 4 C s
43 5.183607 2 C s 73 4.046259 3 C px
97 -3.991308 4 C s 156 2.947507 6 C px
213 -2.941232 8 N s 45 2.743852 2 C py
351 -2.611622 15 H s 190 -2.513512 7 C py
Vector 202 Occ=0.000000D+00 E= 1.639038D+00
MO Center= 3.2D-01, -3.8D-01, 5.9D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.350760 3 C s 102 3.517408 4 C px
132 -3.366252 5 C py 130 -3.087654 5 C s
184 3.001981 7 C s 43 2.983692 2 C s
39 -2.954794 2 C s 73 2.764906 3 C px
97 2.396262 4 C s 215 2.404392 8 N py
Vector 203 Occ=0.000000D+00 E= 1.654955D+00
MO Center= -3.3D-02, -3.6D-01, -2.4D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.127248 4 C s 126 -5.744405 5 C s
68 -5.570966 3 C s 157 5.502298 6 C py
184 -5.424789 7 C s 69 -4.080175 3 C px
127 3.863868 5 C px 98 -3.838589 4 C px
39 3.629251 2 C s 213 3.546025 8 N s
Vector 204 Occ=0.000000D+00 E= 1.706447D+00
MO Center= 1.0D+00, -3.3D-01, -1.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.707567 8 N s 157 5.573781 6 C py
215 5.404742 8 N py 68 4.514490 3 C s
155 -4.431938 6 C s 214 -3.372017 8 N px
97 -3.333552 4 C s 39 -3.035035 2 C s
40 -2.499214 2 C px 72 2.152692 3 C s
Vector 205 Occ=0.000000D+00 E= 1.741509D+00
MO Center= 3.9D-01, -8.1D-01, -8.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.218578 7 C s 156 6.162743 6 C px
155 -4.498264 6 C s 214 -4.217967 8 N px
39 -3.782221 2 C s 242 3.267634 9 O s
271 -3.202708 10 O s 185 2.969575 7 C px
216 2.443131 8 N pz 40 -2.260545 2 C px
Vector 206 Occ=0.000000D+00 E= 1.751789D+00
MO Center= -6.6D-01, 2.0D-01, 4.2D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 6.810850 6 C py 213 5.263757 8 N s
215 4.731214 8 N py 184 -4.678557 7 C s
126 -4.370564 5 C s 72 3.972125 3 C s
156 -3.851578 6 C px 127 3.437785 5 C px
132 -2.644037 5 C py 101 2.573437 4 C s
Vector 207 Occ=0.000000D+00 E= 1.758078D+00
MO Center= -4.7D-02, -4.1D-01, 8.7D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.772196 5 C s 97 -3.325881 4 C s
214 3.138461 8 N px 157 -2.687788 6 C py
242 -2.698484 9 O s 127 -2.424991 5 C px
271 2.363295 10 O s 184 -2.211677 7 C s
216 -2.047372 8 N pz 155 -1.886568 6 C s
Vector 208 Occ=0.000000D+00 E= 1.801995D+00
MO Center= 7.3D-01, -9.4D-01, -1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 16.136678 8 N s 217 -8.768149 8 N s
157 4.906789 6 C py 209 -3.490505 8 N s
126 -3.415153 5 C s 215 2.982442 8 N py
232 -2.826433 8 N dzz 102 2.805155 4 C px
72 2.662880 3 C s 43 2.617967 2 C s
Vector 209 Occ=0.000000D+00 E= 1.863280D+00
MO Center= -1.7D-01, 1.4D+00, 1.1D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.609606 3 C s 98 5.211345 4 C px
97 -4.895480 4 C s 112 4.750391 4 C dxy
69 4.606493 3 C px 83 4.595309 3 C dxy
156 -3.177099 6 C px 43 -3.002286 2 C s
101 2.857444 4 C s 128 -2.697497 5 C py
Vector 210 Occ=0.000000D+00 E= 1.873053D+00
MO Center= 2.3D-02, 4.3D-01, 5.8D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.718803 8 N s 43 1.857831 2 C s
144 1.730033 5 C dyz 156 1.692529 6 C px
185 1.657068 7 C px 217 -1.660301 8 N s
97 1.581777 4 C s 209 -1.580249 8 N s
171 1.557524 6 C dxz 57 -1.533452 2 C dyz
Vector 211 Occ=0.000000D+00 E= 1.883098D+00
MO Center= 1.1D-01, 1.7D-01, 4.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.938180 3 C s 184 4.550249 7 C s
155 -3.560198 6 C s 101 3.094188 4 C s
56 -2.834239 2 C dyy 130 -2.806117 5 C s
132 -2.805890 5 C py 68 2.706059 3 C s
40 -2.375731 2 C px 156 2.377886 6 C px
Vector 212 Occ=0.000000D+00 E= 1.907042D+00
MO Center= -3.4D-01, 3.1D-01, -6.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.102323 4 C s 68 -4.119230 3 C s
126 -4.067350 5 C s 127 4.087097 5 C px
157 3.740982 6 C py 155 3.557014 6 C s
213 -3.328957 8 N s 39 3.035463 2 C s
143 -2.786370 5 C dyy 184 -2.616455 7 C s
Vector 213 Occ=0.000000D+00 E= 1.917567D+00
MO Center= -1.0D+00, 4.0D-01, 1.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.904806 4 C s 68 -7.990767 3 C s
184 -7.258560 7 C s 155 6.635074 6 C s
127 6.528932 5 C px 126 -5.947303 5 C s
39 5.889631 2 C s 40 5.020032 2 C px
56 4.737099 2 C dyy 157 4.651159 6 C py
Vector 214 Occ=0.000000D+00 E= 1.941640D+00
MO Center= -3.6D-01, -7.9D-03, 1.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.112635 6 C s 128 2.066336 5 C py
69 -1.913703 3 C px 198 1.909774 7 C dxx
68 -1.861600 3 C s 98 -1.841760 4 C px
56 -1.748019 2 C dyy 199 1.749112 7 C dxy
156 1.627333 6 C px 97 1.542311 4 C s
Vector 215 Occ=0.000000D+00 E= 1.968275D+00
MO Center= -5.3D-02, -4.7D-01, -6.4D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.023425 7 C s 97 -7.407799 4 C s
68 7.007560 3 C s 155 -7.022807 6 C s
156 6.052263 6 C px 40 -5.791687 2 C px
39 -4.872829 2 C s 185 4.523799 7 C px
127 -3.888666 5 C px 201 3.129327 7 C dyy
Vector 216 Occ=0.000000D+00 E= 2.031347D+00
MO Center= -7.6D-01, 4.9D-01, 1.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -6.847286 7 C s 39 6.422237 2 C s
213 6.144634 8 N s 101 -5.450202 4 C s
43 5.244502 2 C s 156 -5.069539 6 C px
127 4.695897 5 C px 155 4.661156 6 C s
53 -4.531590 2 C dxx 97 3.876946 4 C s
Vector 217 Occ=0.000000D+00 E= 2.066337D+00
MO Center= 8.7D-01, -1.2D+00, -1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.842325 4 C s 157 -2.672843 6 C py
156 -2.484913 6 C px 72 2.444178 3 C s
213 -2.357039 8 N s 128 -2.340445 5 C py
126 2.291903 5 C s 43 -2.222823 2 C s
184 -2.169881 7 C s 142 -1.680701 5 C dxz
Vector 218 Occ=0.000000D+00 E= 2.120200D+00
MO Center= -1.3D-01, 4.2D-01, 1.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.720601 3 C s 213 6.075832 8 N s
102 5.617295 4 C px 199 5.226920 7 C dxy
170 4.920022 6 C dxy 130 -4.801869 5 C s
331 4.819874 13 H s 85 -4.735646 3 C dyy
351 -4.629372 15 H s 64 -4.570123 3 C s
Vector 219 Occ=0.000000D+00 E= 2.167096D+00
MO Center= 2.6D-01, -4.3D-01, -3.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 6.622381 4 C dxy 341 -6.567422 14 H s
83 6.183708 3 C dxy 331 6.208841 13 H s
10 -5.348459 1 O s 140 -5.110948 5 C dxx
114 5.044305 4 C dyy 85 -4.726329 3 C dyy
351 4.669082 15 H s 199 -4.529614 7 C dxy
Vector 220 Occ=0.000000D+00 E= 2.193136D+00
MO Center= 8.7D-01, -1.4D+00, -1.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.570776 8 N s 72 -3.132992 3 C s
232 -3.046052 8 N dzz 130 2.983081 5 C s
43 -2.911974 2 C s 73 -2.725311 3 C px
230 -2.581533 8 N dyy 101 2.544533 4 C s
102 -2.494425 4 C px 209 -2.485031 8 N s
Vector 221 Occ=0.000000D+00 E= 2.252389D+00
MO Center= -1.5D+00, 2.8D-01, 2.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.118022 3 C s 321 -5.919499 12 H s
10 5.437831 1 O s 43 5.422065 2 C s
130 -5.351994 5 C s 73 5.261290 3 C px
39 -4.607319 2 C s 102 4.543559 4 C px
101 -4.339630 4 C s 12 4.159923 1 O py
Vector 222 Occ=0.000000D+00 E= 2.272343D+00
MO Center= 1.2D+00, 4.4D-01, -1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 11.145676 11 O s 72 -7.713697 3 C s
361 -7.142754 16 H s 68 5.914936 3 C s
302 5.269508 11 O py 213 -5.083294 8 N s
130 5.055235 5 C s 39 -4.888953 2 C s
132 4.892586 5 C py 184 4.434341 7 C s
Vector 223 Occ=0.000000D+00 E= 2.304817D+00
MO Center= 4.5D-01, -4.5D-02, -8.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 -4.786707 11 O s 127 4.467911 5 C px
170 3.945889 6 C dxy 155 3.883534 6 C s
72 3.217001 3 C s 101 3.194343 4 C s
199 2.835343 7 C dxy 301 2.739006 11 O px
97 2.584257 4 C s 43 -2.324822 2 C s
Vector 224 Occ=0.000000D+00 E= 2.349771D+00
MO Center= -6.4D-01, 6.0D-01, 9.6D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.619550 1 O s 300 -8.328938 11 O s
97 5.198202 4 C s 53 -5.086130 2 C dxx
184 -4.955683 7 C s 140 4.824303 5 C dxx
127 4.775087 5 C px 40 4.717377 2 C px
155 4.737687 6 C s 68 -4.485737 3 C s
Vector 225 Occ=0.000000D+00 E= 2.397487D+00
MO Center= -6.7D-01, 6.2D-01, 1.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.948180 1 O s 101 -7.629991 4 C s
126 7.220999 5 C s 43 6.366648 2 C s
157 -5.224397 6 C py 213 -5.090784 8 N s
53 -4.776123 2 C dxx 127 -4.558924 5 C px
140 -3.998854 5 C dxx 300 3.956839 11 O s
Vector 226 Occ=0.000000D+00 E= 2.430708D+00
MO Center= 1.4D+00, -1.8D+00, -3.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.369995 9 O s 217 6.121389 8 N s
213 -5.486025 8 N s 271 4.729084 10 O s
155 -3.337916 6 C s 243 -3.347881 9 O px
72 -2.731586 3 C s 215 2.718833 8 N py
214 -2.548926 8 N px 245 2.184567 9 O pz
Vector 227 Occ=0.000000D+00 E= 2.438193D+00
MO Center= -2.5D-01, -4.0D-01, 1.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.872378 3 C s 83 5.823244 3 C dxy
112 5.836612 4 C dxy 331 5.390109 13 H s
271 4.870865 10 O s 341 -4.808064 14 H s
97 -4.782585 4 C s 126 4.479936 5 C s
242 -4.321797 9 O s 72 4.205255 3 C s
Vector 228 Occ=0.000000D+00 E= 2.460063D+00
MO Center= 9.9D-02, -8.7D-02, 2.1D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -8.520345 3 C s 39 7.981790 2 C s
130 6.336202 5 C s 83 -6.128137 3 C dxy
112 -5.861189 4 C dxy 199 5.669848 7 C dxy
68 -5.580570 3 C s 126 -5.242165 5 C s
97 5.144937 4 C s 170 4.916290 6 C dxy
Vector 229 Occ=0.000000D+00 E= 2.468293D+00
MO Center= 6.0D-01, 6.5D-01, -2.5D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 -6.838785 11 O s 97 6.715530 4 C s
68 -5.544392 3 C s 341 4.571853 14 H s
127 4.404476 5 C px 112 -4.328835 4 C dxy
331 -4.306216 13 H s 83 -4.059488 3 C dxy
141 -4.052561 5 C dxy 114 -3.986729 4 C dyy
Vector 230 Occ=0.000000D+00 E= 2.509626D+00
MO Center= 3.3D-01, -4.2D-01, -2.4D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.863751 4 C s 72 6.349796 3 C s
43 -6.085937 2 C s 130 -4.167936 5 C s
45 -3.771748 2 C py 271 3.502530 10 O s
132 -3.363314 5 C py 159 -3.213410 6 C s
199 -3.085835 7 C dxy 242 -2.973954 9 O s
Vector 231 Occ=0.000000D+00 E= 2.526018D+00
MO Center= -3.7D-01, 5.5D-01, 8.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.451135 3 C s 101 5.250666 4 C s
43 -3.835727 2 C s 130 -3.647956 5 C s
199 -3.210853 7 C dxy 132 -2.947078 5 C py
170 -2.726143 6 C dxy 45 -2.684409 2 C py
351 2.459029 15 H s 159 -2.399756 6 C s
Vector 232 Occ=0.000000D+00 E= 2.601818D+00
MO Center= 1.1D+00, -1.7D+00, -2.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.147245 8 N s 300 -3.848482 11 O s
157 3.500882 6 C py 155 3.449298 6 C s
126 -3.137907 5 C s 127 2.934790 5 C px
169 -2.905402 6 C dxx 228 2.774809 8 N dxy
184 -2.618393 7 C s 275 -2.610897 10 O s
Vector 233 Occ=0.000000D+00 E= 2.658977D+00
MO Center= -2.3D+00, 9.3D-01, 3.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.534876 3 C s 72 -3.387076 3 C s
39 3.058257 2 C s 14 -2.983276 1 O s
130 2.903395 5 C s 199 -2.423421 7 C dxy
351 2.147659 15 H s 44 -2.131182 2 C px
11 -2.019957 1 O px 56 -2.008593 2 C dyy
Vector 234 Occ=0.000000D+00 E= 2.684623D+00
MO Center= 1.2D+00, 9.1D-01, -1.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.630345 5 C s 156 -2.878166 6 C px
185 -2.892237 7 C px 128 -2.771283 5 C py
157 -2.549880 6 C py 97 2.287292 4 C s
304 -2.228368 11 O s 141 2.184113 5 C dxy
184 -2.162343 7 C s 131 2.129908 5 C px
Vector 235 Occ=0.000000D+00 E= 2.710056D+00
MO Center= -7.8D-01, 1.5D+00, 1.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.266848 3 C s 67 1.106846 3 C pz
97 -1.073783 4 C s 184 1.075145 7 C s
155 -0.898272 6 C s 63 -0.815540 3 C pz
96 0.782372 4 C pz 39 -0.730947 2 C s
38 -0.698000 2 C pz 351 0.690588 15 H s
Vector 236 Occ=0.000000D+00 E= 2.738690D+00
MO Center= -6.6D-01, 1.2D+00, 1.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.438595 5 C s 213 -1.413129 8 N s
157 -1.134755 6 C py 96 1.081854 4 C pz
185 -0.917833 7 C px 39 -0.838269 2 C s
38 -0.827037 2 C pz 67 -0.828022 3 C pz
72 0.825141 3 C s 92 -0.772885 4 C pz
Vector 237 Occ=0.000000D+00 E= 2.782349D+00
MO Center= 1.3D-01, 3.5D-01, -1.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.069702 8 N s 72 1.810088 3 C s
213 1.815792 8 N s 246 -1.652036 9 O s
125 1.384323 5 C pz 130 -1.249422 5 C s
300 -1.223692 11 O s 160 -1.064170 6 C px
183 -1.047540 7 C pz 121 -0.956537 5 C pz
Vector 238 Occ=0.000000D+00 E= 2.804680D+00
MO Center= -4.1D-01, 5.3D-01, 6.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.763351 3 C s 101 3.258838 4 C s
130 -2.863303 5 C s 132 -2.511741 5 C py
331 2.354184 13 H s 341 2.047232 14 H s
300 -1.759143 11 O s 40 -1.689887 2 C px
68 1.672283 3 C s 159 -1.671845 6 C s
Vector 239 Occ=0.000000D+00 E= 2.838754D+00
MO Center= -2.5D-01, 1.5D+00, 4.8D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.189401 5 C s 341 -3.629269 14 H s
184 -3.604158 7 C s 40 3.478298 2 C px
331 -3.308284 13 H s 127 -3.201177 5 C px
39 3.087108 2 C s 155 -2.843736 6 C s
128 -2.541201 5 C py 68 -2.407742 3 C s
Vector 240 Occ=0.000000D+00 E= 2.915908D+00
MO Center= -4.5D-01, 9.6D-01, 6.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.557900 3 C s 101 2.517612 4 C s
184 2.270201 7 C s 126 -1.893344 5 C s
43 -1.691696 2 C s 39 -1.489861 2 C s
132 -1.473666 5 C py 156 1.429992 6 C px
130 -1.371226 5 C s 218 -1.375167 8 N px
Vector 241 Occ=0.000000D+00 E= 2.935298D+00
MO Center= -7.8D-01, 1.4D-01, 1.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.071165 7 C s 186 5.480446 7 C py
155 -5.151879 6 C s 157 -4.547799 6 C py
97 4.519753 4 C s 351 4.503996 15 H s
68 -3.659928 3 C s 213 -3.433404 8 N s
275 -2.936519 10 O s 331 -2.932128 13 H s
Vector 242 Occ=0.000000D+00 E= 2.999465D+00
MO Center= -4.7D-01, 7.5D-01, 8.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.513296 8 N s 213 2.073979 8 N s
246 -2.084095 9 O s 275 -1.658067 10 O s
155 -1.598875 6 C s 72 1.539752 3 C s
130 -1.353301 5 C s 39 1.079182 2 C s
159 -1.037324 6 C s 300 -0.839678 11 O s
Vector 243 Occ=0.000000D+00 E= 3.012228D+00
MO Center= -3.7D-01, 8.3D-01, 5.9D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.171625 8 N s 101 -0.854582 4 C s
125 0.833598 5 C pz 213 0.777994 8 N s
86 -0.748122 3 C dyz 96 -0.722242 4 C pz
275 -0.644526 10 O s 72 -0.633397 3 C s
46 -0.626174 2 C pz 67 0.628718 3 C pz
Vector 244 Occ=0.000000D+00 E= 3.036194D+00
MO Center= -3.1D-01, 8.1D-01, 4.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.554055 5 C s 217 -1.501598 8 N s
72 1.476255 3 C s 213 -1.422782 8 N s
157 -1.111199 6 C py 101 1.095910 4 C s
246 0.990653 9 O s 127 -0.946147 5 C px
132 -0.939451 5 C py 130 -0.931003 5 C s
Vector 245 Occ=0.000000D+00 E= 3.088116D+00
MO Center= -1.2D+00, 7.5D-01, 1.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.865320 1 O s 300 6.019369 11 O s
126 4.700174 5 C s 157 -3.927116 6 C py
14 -3.526465 1 O s 101 -3.369746 4 C s
213 -3.357539 8 N s 43 3.153508 2 C s
127 -3.144686 5 C px 155 -2.946672 6 C s
Vector 246 Occ=0.000000D+00 E= 3.148124D+00
MO Center= 9.2D-01, -1.3D+00, -2.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.935789 8 N s 246 -7.975161 9 O s
242 7.798021 9 O s 271 4.888585 10 O s
275 -4.200990 10 O s 161 3.392671 6 C py
155 3.039444 6 C s 160 -2.779359 6 C px
351 -2.366325 15 H s 157 2.342019 6 C py
Vector 247 Occ=0.000000D+00 E= 3.165406D+00
MO Center= -3.7D-01, 1.1D+00, 7.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 2.943155 11 O s 246 -2.707930 9 O s
217 2.517088 8 N s 68 -2.220252 3 C s
155 -2.024462 6 C s 242 1.915071 9 O s
10 1.888612 1 O s 97 -1.593997 4 C s
40 1.386491 2 C px 127 -1.281991 5 C px
Vector 248 Occ=0.000000D+00 E= 3.171807D+00
MO Center= 6.2D-01, -6.1D-01, -6.7D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.076224 10 O s 246 -7.981415 9 O s
97 7.940419 4 C s 300 -6.946794 11 O s
271 -6.881072 10 O s 242 6.555000 9 O s
184 -5.911621 7 C s 155 5.862504 6 C s
68 -5.472693 3 C s 218 4.472500 8 N px
Vector 249 Occ=0.000000D+00 E= 3.179490D+00
MO Center= 1.2D-01, -3.4D-01, 1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.232651 7 C s 275 8.626672 10 O s
300 8.299571 11 O s 68 8.170452 3 C s
97 -7.710362 4 C s 271 -7.430140 10 O s
155 -6.897775 6 C s 10 -5.268388 1 O s
72 -4.857804 3 C s 246 -4.746149 9 O s
Vector 250 Occ=0.000000D+00 E= 3.213700D+00
MO Center= -2.2D-01, 5.7D-01, -4.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.752467 9 O s 242 -5.326725 9 O s
10 4.766573 1 O s 217 -3.410785 8 N s
300 3.343991 11 O s 275 -3.191989 10 O s
218 -3.037747 8 N px 126 2.891570 5 C s
43 2.674089 2 C s 40 2.329229 2 C px
Vector 251 Occ=0.000000D+00 E= 3.215426D+00
MO Center= -5.4D-01, 6.0D-01, 8.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -4.689110 10 O s 246 4.297768 9 O s
126 2.686236 5 C s 300 2.668658 11 O s
218 -2.622813 8 N px 242 -2.545789 9 O s
271 2.453868 10 O s 220 1.815179 8 N pz
127 -1.752327 5 C px 72 1.613829 3 C s
Vector 252 Occ=0.000000D+00 E= 3.242627D+00
MO Center= -4.6D-01, 2.6D-01, 7.4D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.503048 3 C s 130 -5.996441 5 C s
102 5.005003 4 C px 73 4.082918 3 C px
132 -4.031363 5 C py 43 3.425183 2 C s
103 -2.986038 4 C py 44 -2.683579 2 C px
159 -2.361563 6 C s 14 -2.156073 1 O s
Vector 253 Occ=0.000000D+00 E= 3.243512D+00
MO Center= -3.8D-01, 1.0D+00, 6.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.147042 3 C s 184 1.985462 7 C s
97 -1.647125 4 C s 130 -1.515169 5 C s
155 -1.453414 6 C s 43 1.396843 2 C s
102 1.286221 4 C px 103 -1.269732 4 C py
73 1.245913 3 C px 101 -1.138817 4 C s
Vector 254 Occ=0.000000D+00 E= 3.258253D+00
MO Center= 1.4D-01, 8.1D-01, 4.0D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.891755 3 C s 300 4.129342 11 O s
101 3.915673 4 C s 97 -3.619575 4 C s
155 -3.590351 6 C s 43 -3.416060 2 C s
184 2.951447 7 C s 40 -2.874881 2 C px
103 2.719001 4 C py 74 -2.483096 3 C py
Vector 255 Occ=0.000000D+00 E= 3.269170D+00
MO Center= -2.1D-01, 6.7D-01, 3.3D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.804613 6 C s 97 -1.974059 4 C s
242 1.796719 9 O s 184 1.743887 7 C s
68 -1.148944 3 C s 128 1.122934 5 C py
72 1.072642 3 C s 213 -1.061002 8 N s
41 0.976452 2 C py 331 0.868690 13 H s
Vector 256 Occ=0.000000D+00 E= 3.292580D+00
MO Center= -4.6D-01, 5.7D-01, 8.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.107481 4 C s 155 -4.660052 6 C s
101 -4.320720 4 C s 217 4.208273 8 N s
184 -3.225316 7 C s 68 3.182738 3 C s
275 -3.101535 10 O s 43 2.970228 2 C s
72 -2.927439 3 C s 271 2.704844 10 O s
Vector 257 Occ=0.000000D+00 E= 3.296271D+00
MO Center= -4.2D-01, 1.3D+00, 6.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.496377 7 C s 10 -5.536561 1 O s
40 -4.028092 2 C px 39 -3.890319 2 C s
97 -3.828375 4 C s 217 -3.119436 8 N s
300 -3.001594 11 O s 331 2.834127 13 H s
128 2.581265 5 C py 246 2.520497 9 O s
Vector 258 Occ=0.000000D+00 E= 3.312255D+00
MO Center= -7.3D-01, 4.7D-01, 1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.766911 3 C s 97 -4.613619 4 C s
101 4.356897 4 C s 126 4.156771 5 C s
155 4.087781 6 C s 184 -3.952404 7 C s
99 3.722846 4 C py 132 -3.556203 5 C py
130 -3.444057 5 C s 300 2.708303 11 O s
Vector 259 Occ=0.000000D+00 E= 3.328197D+00
MO Center= -4.2D-01, 7.9D-01, 6.3D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.391728 2 C s 10 2.376738 1 O s
40 2.287276 2 C px 72 2.288237 3 C s
157 -2.226496 6 C py 271 2.148570 10 O s
214 1.860444 8 N px 127 -1.792217 5 C px
130 -1.770277 5 C s 156 -1.619715 6 C px
Vector 260 Occ=0.000000D+00 E= 3.356110D+00
MO Center= -9.9D-01, 1.1D+00, 1.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.195348 2 C s 184 -5.172586 7 C s
10 4.373578 1 O s 126 -4.278880 5 C s
186 -3.579169 7 C py 155 3.332179 6 C s
351 -3.082220 15 H s 72 -2.962665 3 C s
157 2.735353 6 C py 40 2.557705 2 C px
Vector 261 Occ=0.000000D+00 E= 3.383184D+00
MO Center= -1.9D-01, 7.2D-01, 4.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.886392 3 C s 101 7.926992 4 C s
130 -6.236877 5 C s 43 -5.141878 2 C s
132 -5.017781 5 C py 159 -4.426434 6 C s
45 -3.912418 2 C py 160 -3.340421 6 C px
189 3.330268 7 C px 188 -3.310932 7 C s
Vector 262 Occ=0.000000D+00 E= 3.398471D+00
MO Center= 1.3D-01, 3.0D-01, -1.1D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.470449 5 C s 39 -5.101150 2 C s
72 -4.343874 3 C s 217 -4.138101 8 N s
68 4.052348 3 C s 97 -4.054081 4 C s
186 3.429182 7 C py 130 3.305079 5 C s
157 -3.282415 6 C py 132 3.262685 5 C py
Vector 263 Occ=0.000000D+00 E= 3.428943D+00
MO Center= -6.8D-01, 6.3D-01, 8.9D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.589757 2 C s 127 6.013792 5 C px
155 5.925858 6 C s 68 -5.399645 3 C s
184 -5.202355 7 C s 97 4.544359 4 C s
157 3.941009 6 C py 300 -3.728807 11 O s
126 -3.259404 5 C s 156 -3.182760 6 C px
Vector 264 Occ=0.000000D+00 E= 3.450745D+00
MO Center= -1.3D-01, 1.1D+00, 4.3D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.115739 4 C s 68 -1.011225 3 C s
115 -0.954312 4 C dyz 39 0.851454 2 C s
144 -0.846068 5 C dyz 84 -0.835954 3 C dxz
100 0.818886 4 C pz 109 0.805189 4 C dyz
78 0.771244 3 C dxz 138 0.766944 5 C dyz
Vector 265 Occ=0.000000D+00 E= 3.468402D+00
MO Center= -5.7D-01, 5.9D-01, 9.4D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -4.690901 4 C s 68 4.343455 3 C s
155 -4.013353 6 C s 184 3.930431 7 C s
126 3.857584 5 C s 39 -3.784408 2 C s
127 -2.983265 5 C px 217 -2.658684 8 N s
99 2.572337 4 C py 271 -2.416086 10 O s
Vector 266 Occ=0.000000D+00 E= 3.476247D+00
MO Center= -3.3D-01, 7.4D-01, 5.9D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.343119 2 C s 184 -3.061165 7 C s
101 1.999818 4 C s 72 1.943951 3 C s
68 -1.759316 3 C s 155 1.650292 6 C s
10 -1.503113 1 O s 300 -1.482391 11 O s
271 1.414926 10 O s 242 -1.305729 9 O s
Vector 267 Occ=0.000000D+00 E= 3.484483D+00
MO Center= -2.3D-01, 6.4D-01, 2.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.141103 3 C s 97 -11.092637 4 C s
39 -10.899675 2 C s 126 10.323788 5 C s
155 -8.944476 6 C s 184 7.607955 7 C s
40 -5.077300 2 C px 70 -4.998099 3 C py
99 4.334573 4 C py 186 4.182805 7 C py
Vector 268 Occ=0.000000D+00 E= 3.490738D+00
MO Center= -6.0D-01, 6.2D-01, 9.6D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.841465 2 C s 68 -4.467386 3 C s
184 -3.928034 7 C s 97 3.738004 4 C s
155 3.073808 6 C s 126 -2.875221 5 C s
40 2.377592 2 C px 70 2.086008 3 C py
186 -1.688503 7 C py 10 1.598683 1 O s
Vector 269 Occ=0.000000D+00 E= 3.503767D+00
MO Center= -4.4D-01, 6.2D-01, 6.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.356330 2 C s 68 -14.618221 3 C s
126 -12.628416 5 C s 184 -11.801135 7 C s
97 11.698854 4 C s 155 11.255132 6 C s
186 -6.258689 7 C py 40 6.153467 2 C px
70 5.986484 3 C py 157 4.845987 6 C py
Vector 270 Occ=0.000000D+00 E= 3.565397D+00
MO Center= -1.8D-01, 7.1D-01, 3.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.268440 2 C s 68 -4.587834 3 C s
184 -2.735568 7 C s 70 2.641143 3 C py
40 2.578701 2 C px 72 2.459250 3 C s
128 2.306228 5 C py 93 -2.038633 4 C s
141 -2.007476 5 C dxy 102 1.737093 4 C px
Vector 271 Occ=0.000000D+00 E= 3.599383D+00
MO Center= -3.4D-01, 6.3D-01, 6.5D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.381192 5 C s 97 -4.763462 4 C s
155 -3.961613 6 C s 157 -2.183966 6 C py
68 2.125377 3 C s 186 2.103762 7 C py
198 -2.018159 7 C dxx 127 -1.783446 5 C px
56 1.716136 2 C dyy 142 -1.724209 5 C dxz
Vector 272 Occ=0.000000D+00 E= 3.615030D+00
MO Center= -4.4D-01, 1.1D+00, 8.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.567987 5 C s 155 -4.394919 6 C s
184 3.929164 7 C s 97 -3.512262 4 C s
39 -2.921041 2 C s 68 2.671563 3 C s
127 -2.118640 5 C px 99 2.015687 4 C py
331 2.017094 13 H s 341 -1.896093 14 H s
Vector 273 Occ=0.000000D+00 E= 3.629629D+00
MO Center= -4.1D-01, 6.6D-01, 8.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.354688 6 C s 184 -3.566308 7 C s
126 -3.543747 5 C s 156 -3.464975 6 C px
185 -3.404079 7 C px 331 -3.143526 13 H s
114 -3.061715 4 C dyy 85 2.996464 3 C dyy
341 2.724985 14 H s 97 2.440579 4 C s
Vector 274 Occ=0.000000D+00 E= 3.641359D+00
MO Center= -3.8D-01, 1.4D+00, 6.4D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.540259 6 C s 184 -6.498771 7 C s
126 -5.970066 5 C s 97 5.834690 4 C s
99 -4.706161 4 C py 39 4.488117 2 C s
40 4.293095 2 C px 68 -4.254110 3 C s
127 4.096075 5 C px 70 3.973381 3 C py
Vector 275 Occ=0.000000D+00 E= 3.684928D+00
MO Center= -6.4D-01, 5.8D-01, 1.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.700843 5 C s 157 -5.410393 6 C py
127 -4.852087 5 C px 97 -4.105157 4 C s
155 -3.899698 6 C s 300 3.140667 11 O s
54 -3.060722 2 C dxy 217 -2.583206 8 N s
213 -2.382121 8 N s 141 2.323261 5 C dxy
Vector 276 Occ=0.000000D+00 E= 3.695925D+00
MO Center= -1.2D+00, 1.4D+00, 1.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.942254 6 C s 127 1.295679 5 C px
126 -1.155901 5 C s 54 0.978101 2 C dxy
184 -0.941025 7 C s 300 -0.941916 11 O s
326 0.918835 12 H pz 97 0.889366 4 C s
160 -0.847601 6 C px 57 0.815469 2 C dyz
Vector 277 Occ=0.000000D+00 E= 3.741548D+00
MO Center= 3.8D-01, 1.2D+00, -8.5D-05, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.669317 6 C s 39 1.409371 2 C s
184 -1.386704 7 C s 144 1.331786 5 C dyz
126 -1.307465 5 C s 57 -1.269615 2 C dyz
68 -1.203508 3 C s 97 1.091006 4 C s
275 -1.003845 10 O s 171 0.966020 6 C dxz
Vector 278 Occ=0.000000D+00 E= 3.747713D+00
MO Center= 2.3D-01, -3.2D-01, -3.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.325675 3 C s 102 3.016218 4 C px
54 -2.740612 2 C dxy 132 -2.449105 5 C py
130 -2.242931 5 C s 69 -2.032401 3 C px
41 -1.836081 2 C py 111 1.774059 4 C dxx
43 1.747120 2 C s 218 -1.721435 8 N px
Vector 279 Occ=0.000000D+00 E= 3.824663D+00
MO Center= -1.9D-01, 3.8D-01, 2.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.287026 6 C s 126 -15.987211 5 C s
39 15.754736 2 C s 184 -15.317639 7 C s
97 13.374086 4 C s 68 -13.174793 3 C s
40 5.749248 2 C px 70 5.364237 3 C py
99 -5.358483 4 C py 127 5.150688 5 C px
Vector 280 Occ=0.000000D+00 E= 3.839465D+00
MO Center= -3.5D-01, 2.6D+00, 7.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.826520 10 O s 346 -0.820556 14 H pz
126 0.798251 5 C s 336 -0.778029 13 H pz
155 -0.762626 6 C s 39 -0.745063 2 C s
349 0.682114 14 H pz 339 0.641018 13 H pz
68 0.636504 3 C s 184 0.599467 7 C s
Vector 281 Occ=0.000000D+00 E= 3.850586D+00
MO Center= -2.3D-02, 4.8D-01, 1.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -12.924801 6 C s 126 12.797929 5 C s
39 -11.448859 2 C s 184 10.713507 7 C s
68 10.533496 3 C s 97 -10.123537 4 C s
127 -6.323988 5 C px 157 -5.559096 6 C py
112 -5.063342 4 C dxy 40 -4.861697 2 C px
Vector 282 Occ=0.000000D+00 E= 3.886302D+00
MO Center= -7.6D-01, 2.0D+00, 1.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.895293 4 C s 43 0.890529 2 C s
336 0.796516 13 H pz 86 0.759767 3 C dyz
339 -0.743900 13 H pz 346 -0.657322 14 H pz
349 0.626139 14 H pz 155 -0.622521 6 C s
80 -0.580446 3 C dyz 112 -0.551897 4 C dxy
Vector 283 Occ=0.000000D+00 E= 3.900147D+00
MO Center= -2.4D-01, 3.7D-01, 5.6D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.617434 5 C s 83 -2.897725 3 C dxy
101 -2.776562 4 C s 112 -2.573404 4 C dxy
155 -2.543167 6 C s 39 -2.435861 2 C s
43 2.217267 2 C s 199 2.018365 7 C dxy
300 1.865252 11 O s 72 -1.855675 3 C s
Vector 284 Occ=0.000000D+00 E= 3.907753D+00
MO Center= -1.2D-01, 6.1D-01, 6.1D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.507665 4 C s 43 -2.922919 2 C s
83 2.587361 3 C dxy 126 -2.049347 5 C s
72 1.989404 3 C s 112 1.974316 4 C dxy
199 -1.945927 7 C dxy 45 -1.681875 2 C py
300 -1.610355 11 O s 155 1.548887 6 C s
Vector 285 Occ=0.000000D+00 E= 3.916080D+00
MO Center= -1.7D+00, 1.2D+00, 2.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.690895 3 C s 101 5.988953 4 C s
130 -5.321996 5 C s 132 -3.857297 5 C py
43 -3.648733 2 C s 159 -3.574169 6 C s
184 3.155887 7 C s 10 -2.576648 1 O s
68 -2.486960 3 C s 188 -2.498747 7 C s
Vector 286 Occ=0.000000D+00 E= 3.961175D+00
MO Center= -1.0D+00, 9.3D-01, 1.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.889762 3 C s 184 5.559568 7 C s
39 -5.073532 2 C s 97 -4.529054 4 C s
155 -4.431978 6 C s 64 -4.218990 3 C s
331 3.496585 13 H s 82 -2.884223 3 C dxx
70 -2.791585 3 C py 85 -2.715715 3 C dyy
Vector 287 Occ=0.000000D+00 E= 3.975120D+00
MO Center= -4.4D-01, 9.3D-01, 7.5D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.339251 7 C s 97 -4.473197 4 C s
341 -3.480681 14 H s 180 -3.321920 7 C s
351 3.068677 15 H s 155 -2.854083 6 C s
112 2.838128 4 C dxy 93 2.798249 4 C s
114 2.658448 4 C dyy 201 -2.641956 7 C dyy
Vector 288 Occ=0.000000D+00 E= 4.013045D+00
MO Center= -3.2D-01, 8.9D-01, 6.7D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.009113 5 C s 155 -6.839812 6 C s
72 3.453372 3 C s 83 3.392967 3 C dxy
97 -3.373210 4 C s 68 2.935456 3 C s
331 2.877832 13 H s 157 -2.552577 6 C py
53 2.278983 2 C dxx 85 -2.211838 3 C dyy
Vector 289 Occ=0.000000D+00 E= 4.036811D+00
MO Center= -2.4D-01, 6.7D-01, 4.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.259622 4 C s 68 -6.044112 3 C s
126 -4.840805 5 C s 43 4.677833 2 C s
351 4.019641 15 H s 341 3.830924 14 H s
101 -3.613814 4 C s 114 -3.516807 4 C dyy
331 -3.474562 13 H s 199 -3.425181 7 C dxy
Vector 290 Occ=0.000000D+00 E= 4.073304D+00
MO Center= -1.2D+00, 6.5D-01, 1.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -4.532831 4 C s 43 4.484191 2 C s
73 3.355385 3 C px 155 3.230156 6 C s
39 -2.377007 2 C s 45 2.208088 2 C py
102 2.026174 4 C px 130 -1.709887 5 C s
184 1.685810 7 C s 170 -1.671280 6 C dxy
Vector 291 Occ=0.000000D+00 E= 4.118558D+00
MO Center= -3.5D-01, 1.2D+00, 6.8D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -8.742161 3 C s 39 8.324500 2 C s
184 -3.697183 7 C s 35 -3.101329 2 C s
72 2.983055 3 C s 40 2.843825 2 C px
97 2.400530 4 C s 83 2.294972 3 C dxy
56 -2.143190 2 C dyy 70 2.097596 3 C py
Vector 292 Occ=0.000000D+00 E= 4.144144D+00
MO Center= 8.2D-01, 9.0D-01, -7.1D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.872599 3 C s 130 -4.990885 5 C s
102 4.819860 4 C px 68 4.486596 3 C s
43 4.324731 2 C s 73 3.684738 3 C px
97 -3.291665 4 C s 132 -2.976634 5 C py
101 -2.951313 4 C s 70 -2.841003 3 C py
Vector 293 Occ=0.000000D+00 E= 4.148850D+00
MO Center= 1.9D-01, 1.0D+00, 6.3D-04, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -7.254071 4 C s 68 6.947641 3 C s
101 -5.746906 4 C s 43 5.028494 2 C s
39 -4.587558 2 C s 184 4.521002 7 C s
64 -4.402737 3 C s 93 3.797252 4 C s
126 3.675936 5 C s 180 -3.682367 7 C s
Vector 294 Occ=0.000000D+00 E= 4.190718D+00
MO Center= -2.4D-01, 5.6D-01, 5.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.798203 4 C s 43 6.089402 2 C s
101 -5.953760 4 C s 112 5.063820 4 C dxy
126 -4.681859 5 C s 155 -3.937601 6 C s
184 3.778673 7 C s 341 -3.794917 14 H s
73 3.688506 3 C px 83 3.566919 3 C dxy
Vector 295 Occ=0.000000D+00 E= 4.209761D+00
MO Center= -9.3D-01, 2.0D+00, 1.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -6.401134 6 C s 98 6.115296 4 C px
69 5.472666 3 C px 97 -5.070898 4 C s
128 -4.698240 5 C py 68 4.379820 3 C s
10 -3.368278 1 O s 126 3.054692 5 C s
72 2.826584 3 C s 101 2.761370 4 C s
Vector 296 Occ=0.000000D+00 E= 4.227386D+00
MO Center= -6.9D-01, 1.3D+00, 1.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.776750 7 C s 41 5.272471 2 C py
69 4.275744 3 C px 98 3.887089 4 C px
300 3.045436 11 O s 39 -2.928634 2 C s
127 -2.785620 5 C px 186 2.525344 7 C py
155 -2.200937 6 C s 185 -2.183332 7 C px
Vector 297 Occ=0.000000D+00 E= 4.299014D+00
MO Center= -6.8D-02, -1.4D-01, 1.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.555592 2 C dyy 127 3.481392 5 C px
97 2.915418 4 C s 156 -2.917883 6 C px
199 2.549986 7 C dxy 126 -2.242741 5 C s
155 2.185367 6 C s 35 2.130283 2 C s
198 -2.112455 7 C dxx 39 -2.098722 2 C s
Vector 298 Occ=0.000000D+00 E= 4.391291D+00
MO Center= -4.6D-01, -6.7D-01, 7.5D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 7.932537 6 C px 185 7.661773 7 C px
128 6.940348 5 C py 41 -6.463416 2 C py
72 5.183842 3 C s 130 -4.241918 5 C s
69 -4.011057 3 C px 155 -4.029968 6 C s
98 -3.802087 4 C px 102 3.524856 4 C px
Vector 299 Occ=0.000000D+00 E= 4.485746D+00
MO Center= -1.8D-01, 5.6D-01, 2.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 -6.676609 5 C dyy 170 6.603889 6 C dxy
56 6.489328 2 C dyy 199 5.790926 7 C dxy
126 5.740339 5 C s 64 -5.614419 3 C s
93 5.636789 4 C s 169 5.499804 6 C dxx
39 -5.308510 2 C s 111 5.282644 4 C dxx
Vector 300 Occ=0.000000D+00 E= 4.542646D+00
MO Center= -3.8D-01, 3.9D-01, 5.8D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.233543 7 C s 331 4.458813 13 H s
199 4.386923 7 C dxy 351 -4.350452 15 H s
39 -3.700392 2 C s 126 3.593541 5 C s
97 -3.064937 4 C s 170 3.045838 6 C dxy
83 2.783092 3 C dxy 85 -2.795943 3 C dyy
Vector 301 Occ=0.000000D+00 E= 4.625486D+00
MO Center= 4.2D-01, -2.9D-01, -6.4D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.343605 4 C dxy 97 3.313320 4 C s
213 2.892650 8 N s 341 -2.292286 14 H s
169 -2.228483 6 C dxx 143 2.202102 5 C dyy
180 2.189862 7 C s 184 -2.198297 7 C s
198 1.974774 7 C dxx 73 -1.681489 3 C px
Vector 302 Occ=0.000000D+00 E= 4.694859D+00
MO Center= -7.0D-02, 4.1D-01, 6.1D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.196986 4 C s 184 -3.359133 7 C s
68 -3.259035 3 C s 127 3.235298 5 C px
341 -3.160715 14 H s 331 2.806375 13 H s
112 2.745760 4 C dxy 155 2.692466 6 C s
40 2.623621 2 C px 114 2.634846 4 C dyy
Vector 303 Occ=0.000000D+00 E= 4.758874D+00
MO Center= 3.5D-01, -7.1D-01, -5.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -4.036115 8 N s 126 3.926096 5 C s
184 3.711001 7 C s 157 -3.019928 6 C py
97 -2.596051 4 C s 39 -2.375082 2 C s
186 1.946006 7 C py 68 1.930988 3 C s
127 -1.901178 5 C px 199 1.681677 7 C dxy
Vector 304 Occ=0.000000D+00 E= 4.783559D+00
MO Center= 9.0D-01, -1.7D+00, -1.4D-01, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.090618 7 C s 156 3.063944 6 C px
126 -2.362281 5 C s 128 1.901082 5 C py
39 -1.803632 2 C s 185 1.775275 7 C px
225 1.621169 8 N dyz 231 -1.525093 8 N dyz
40 -1.314047 2 C px 157 1.220302 6 C py
Vector 305 Occ=0.000000D+00 E= 4.817963D+00
MO Center= -1.1D-02, 1.5D-01, 2.7D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 3.134941 7 C dxy 43 2.907374 2 C s
170 2.764058 6 C dxy 102 2.541265 4 C px
72 2.223649 3 C s 351 -1.945482 15 H s
68 1.915811 3 C s 101 -1.809094 4 C s
112 -1.749484 4 C dxy 143 -1.750501 5 C dyy
Vector 306 Occ=0.000000D+00 E= 4.883135D+00
MO Center= 1.2D-01, -1.4D-01, -1.4D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.213071 3 C s 126 1.157752 5 C s
155 -0.941380 6 C s 299 0.930074 11 O pz
130 -0.916206 5 C s 9 0.896298 1 O pz
133 -0.858875 5 C pz 102 0.844496 4 C px
68 0.780984 3 C s 295 -0.745410 11 O pz
Vector 307 Occ=0.000000D+00 E= 4.912985D+00
MO Center= -1.6D+00, 2.0D-01, 2.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -1.329890 3 C s 9 1.289850 1 O pz
275 1.288095 10 O s 246 -1.129668 9 O s
218 1.096685 8 N px 5 -1.023469 1 O pz
46 -0.991247 2 C pz 13 -0.936056 1 O pz
132 0.925535 5 C py 102 -0.914059 4 C px
Vector 308 Occ=0.000000D+00 E= 4.921949D+00
MO Center= 4.7D-01, -2.3D+00, 3.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.058141 3 C s 217 2.889151 8 N s
130 -2.538259 5 C s 132 -2.212749 5 C py
161 2.015673 6 C py 102 1.952564 4 C px
73 1.658913 3 C px 159 -1.501941 6 C s
213 -1.314224 8 N s 190 -1.255714 7 C py
Vector 309 Occ=0.000000D+00 E= 4.927134D+00
MO Center= 1.8D+00, -1.3D+00, -5.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.483698 3 C s 246 -2.387365 9 O s
160 -2.178458 6 C px 217 2.178269 8 N s
130 -2.148831 5 C s 218 2.083846 8 N px
189 1.505974 7 C px 159 -1.454144 6 C s
184 1.383936 7 C s 156 1.252040 6 C px
Vector 310 Occ=0.000000D+00 E= 4.949200D+00
MO Center= 1.3D+00, -1.2D+00, -3.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.004093 3 C s 101 3.166170 4 C s
130 -2.382595 5 C s 275 -2.171531 10 O s
43 -2.121440 2 C s 132 -1.901838 5 C py
45 -1.854594 2 C py 159 -1.840380 6 C s
97 1.790591 4 C s 246 1.641474 9 O s
Vector 311 Occ=0.000000D+00 E= 4.983646D+00
MO Center= -9.3D-01, -1.3D-01, 1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.163945 2 C s 54 1.787310 2 C dxy
101 -1.745414 4 C s 64 -1.582785 3 C s
73 1.472557 3 C px 102 1.477499 4 C px
190 -1.407280 7 C py 182 1.397587 7 C py
85 -1.341436 3 C dyy 37 1.313003 2 C py
Vector 312 Occ=0.000000D+00 E= 5.011953D+00
MO Center= 6.7D-01, -6.3D-01, -9.5D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -3.281582 8 N s 170 3.216313 6 C dxy
83 -2.307414 3 C dxy 199 2.088807 7 C dxy
213 1.893976 8 N s 43 1.784982 2 C s
246 1.745085 9 O s 157 1.716650 6 C py
112 -1.707053 4 C dxy 275 1.634788 10 O s
Vector 313 Occ=0.000000D+00 E= 5.022064D+00
MO Center= -8.6D-02, 7.6D-01, 3.2D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.489139 3 C s 83 2.421431 3 C dxy
112 2.363435 4 C dxy 130 -2.018257 5 C s
184 -1.999091 7 C s 102 1.935769 4 C px
73 1.749359 3 C px 341 -1.725926 14 H s
331 1.706738 13 H s 132 -1.677430 5 C py
Vector 314 Occ=0.000000D+00 E= 5.145608D+00
MO Center= -1.0D-01, 6.3D-01, 1.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -3.160213 5 C dxy 170 3.120279 6 C dxy
124 2.991409 5 C py 213 -2.621729 8 N s
199 2.462451 7 C dxy 184 2.412112 7 C s
37 -2.318631 2 C py 54 -2.304698 2 C dxy
155 -2.303146 6 C s 126 2.285472 5 C s
Vector 315 Occ=0.000000D+00 E= 5.179161D+00
MO Center= 3.6D-01, -9.4D-01, -6.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.618725 8 N s 126 -4.974015 5 C s
184 -4.288220 7 C s 155 3.807477 6 C s
169 -3.538017 6 C dxx 151 -3.400103 6 C s
217 -3.412362 8 N s 157 3.325960 6 C py
97 3.108384 4 C s 170 -2.977660 6 C dxy
Vector 316 Occ=0.000000D+00 E= 5.353206D+00
MO Center= 1.1D+00, -1.9D+00, -2.2D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 -3.652948 6 C py 126 3.415222 5 C s
228 3.240395 8 N dxy 213 -3.002070 8 N s
155 -2.959744 6 C s 184 2.808908 7 C s
215 -2.762800 8 N py 156 1.956461 6 C px
127 -1.775325 5 C px 151 1.657547 6 C s
Vector 317 Occ=0.000000D+00 E= 5.399336D+00
MO Center= 8.0D-01, -1.7D+00, -9.3D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 2.876223 6 C dxy 184 -2.488264 7 C s
169 -2.264857 6 C dxx 101 -2.194115 4 C s
43 1.907908 2 C s 230 1.877884 8 N dyy
180 1.830879 7 C s 227 -1.753259 8 N dxx
228 1.744841 8 N dxy 127 1.732350 5 C px
Vector 318 Occ=0.000000D+00 E= 5.589208D+00
MO Center= -2.0D+00, 8.4D-01, 2.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.560971 7 C s 40 -2.165122 2 C px
53 -1.955144 2 C dxx 199 1.626741 7 C dxy
83 -1.575271 3 C dxy 8 1.512464 1 O py
39 -1.304007 2 C s 331 -1.264723 13 H s
68 1.198950 3 C s 186 1.120703 7 C py
Vector 319 Occ=0.000000D+00 E= 5.662327D+00
MO Center= 1.2D+00, 8.3D-01, -1.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.816763 6 C s 184 -5.853870 7 C s
126 -4.346713 5 C s 157 3.897299 6 C py
127 3.729526 5 C px 97 3.521014 4 C s
39 3.201454 2 C s 186 -3.135080 7 C py
68 -2.934930 3 C s 170 -2.617658 6 C dxy
Vector 320 Occ=0.000000D+00 E= 6.015426D+00
MO Center= -8.9D-01, 7.5D-01, 1.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.232557 3 C s 101 3.606660 4 C s
130 -2.841752 5 C s 43 -2.622907 2 C s
155 -2.255754 6 C s 132 -2.072222 5 C py
45 -1.919001 2 C py 127 -1.924512 5 C px
97 -1.853714 4 C s 213 -1.783387 8 N s
Vector 321 Occ=0.000000D+00 E= 6.081961D+00
MO Center= -3.7D-02, 6.0D-01, 8.7D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.213901 3 C s 97 -3.150784 4 C s
112 -3.074874 4 C dxy 83 -3.001385 3 C dxy
199 2.629916 7 C dxy 184 2.522039 7 C s
56 2.453495 2 C dyy 143 -2.352017 5 C dyy
170 2.341377 6 C dxy 155 -2.072077 6 C s
Vector 322 Occ=0.000000D+00 E= 6.108288D+00
MO Center= 1.1D+00, -1.7D+00, -1.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.746538 4 C s 170 -2.722519 6 C dxy
184 -2.533055 7 C s 143 2.455737 5 C dyy
126 -2.332055 5 C s 155 2.283436 6 C s
68 -2.071851 3 C s 39 1.999717 2 C s
213 -1.969602 8 N s 169 -1.929913 6 C dxx
Vector 323 Occ=0.000000D+00 E= 6.269691D+00
MO Center= 1.2D+00, -2.1D+00, -2.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 1.850380 8 N px 212 -1.387680 8 N pz
239 1.348947 9 O px 246 -1.323766 9 O s
275 1.296778 10 O s 258 1.257683 9 O dxz
228 -1.038157 8 N dxy 269 1.027066 10 O py
256 -0.983408 9 O dxx 214 0.963191 8 N px
Vector 324 Occ=0.000000D+00 E= 6.625063D+00
MO Center= 9.8D-01, -2.3D+00, -6.0D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 -1.246392 6 C py 184 1.210139 7 C s
213 -1.198583 8 N s 126 1.166308 5 C s
39 -1.031366 2 C s 217 -0.892042 8 N s
254 -0.870666 9 O dyz 281 -0.828105 10 O dxz
72 0.731137 3 C s 186 0.713346 7 C py
Vector 325 Occ=0.000000D+00 E= 6.661226D+00
MO Center= 1.3D+00, -2.1D+00, -3.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.552080 3 C s 130 -1.276175 5 C s
254 -1.249909 9 O dyz 156 1.135348 6 C px
126 -1.004571 5 C s 184 0.986587 7 C s
132 -0.896079 5 C py 102 0.873392 4 C px
251 -0.829146 9 O dxy 283 -0.794824 10 O dyz
Vector 326 Occ=0.000000D+00 E= 6.706056D+00
MO Center= 1.3D+00, -2.1D+00, -2.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.628220 8 N s 213 1.092613 8 N s
157 1.038682 6 C py 72 -1.032282 3 C s
155 -0.936720 6 C s 156 -0.936229 6 C px
161 0.760188 6 C py 253 -0.727547 9 O dyy
215 0.698074 8 N py 280 0.681073 10 O dxy
Vector 327 Occ=0.000000D+00 E= 6.721327D+00
MO Center= 1.1D+00, -2.2D+00, -1.3D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.432977 7 C s 39 -1.717639 2 C s
72 -1.273828 3 C s 214 -1.166026 8 N px
156 1.023653 6 C px 242 1.021729 9 O s
280 0.984362 10 O dxy 126 -0.964536 5 C s
186 0.940656 7 C py 271 -0.908774 10 O s
Vector 328 Occ=0.000000D+00 E= 6.735155D+00
MO Center= -1.2D+00, 6.7D-01, 1.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.565871 1 O dyz 312 1.146549 11 O dyz
28 -0.948749 1 O dyz 318 -0.695542 11 O dyz
72 0.446828 3 C s 217 0.382592 8 N s
57 0.346991 2 C dyz 102 0.345681 4 C px
130 -0.342018 5 C s 132 -0.316510 5 C py
Vector 329 Occ=0.000000D+00 E= 6.755651D+00
MO Center= 3.7D-01, 7.1D-01, -3.4D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
312 1.560562 11 O dyz 22 -1.172539 1 O dyz
318 -0.971332 11 O dyz 72 0.765725 3 C s
28 0.727490 1 O dyz 130 -0.564654 5 C s
144 0.495527 5 C dyz 132 -0.472841 5 C py
102 0.453388 4 C px 57 -0.396979 2 C dyz
Vector 330 Occ=0.000000D+00 E= 6.800137D+00
MO Center= -1.9D+00, 7.0D-01, 2.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.686244 1 O dxz 26 -1.115145 1 O dxz
310 -0.926757 11 O dxz 55 -0.618303 2 C dxz
316 0.611951 11 O dxz 142 0.341900 5 C dxz
184 0.284247 7 C s 13 -0.266540 1 O pz
18 0.228944 1 O dxx 23 -0.228252 1 O dzz
Vector 331 Occ=0.000000D+00 E= 6.816929D+00
MO Center= 1.2D+00, -2.0D+00, -1.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -0.951417 10 O dyz 39 0.925768 2 C s
170 -0.901491 6 C dxy 184 -0.778229 7 C s
280 -0.763622 10 O dxy 213 0.739883 8 N s
289 0.709438 10 O dyz 199 -0.625051 7 C dxy
250 -0.591476 9 O dxx 97 0.581292 4 C s
Vector 332 Occ=0.000000D+00 E= 6.821672D+00
MO Center= 1.0D+00, 4.8D-01, -1.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 1.609967 11 O dxz 316 -1.098068 11 O dxz
20 0.926233 1 O dxz 142 -0.751970 5 C dxz
26 -0.633666 1 O dxz 55 -0.418790 2 C dxz
170 0.414948 6 C dxy 72 0.352344 3 C s
173 -0.353272 6 C dyz 303 0.312337 11 O pz
Vector 333 Occ=0.000000D+00 E= 6.861521D+00
MO Center= 1.1D+00, -2.3D+00, -1.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -2.303643 6 C px 126 2.239543 5 C s
184 -1.994713 7 C s 128 -1.529199 5 C py
157 -1.487986 6 C py 185 -1.157529 7 C px
72 1.054528 3 C s 101 1.049489 4 C s
214 0.900738 8 N px 43 -0.701331 2 C s
Vector 334 Occ=0.000000D+00 E= 6.907883D+00
MO Center= 1.2D+00, -2.2D+00, -2.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.616098 7 C s 156 1.149840 6 C px
251 -1.025769 9 O dxy 281 -0.854810 10 O dxz
39 -0.744223 2 C s 254 0.709709 9 O dyz
257 0.708853 9 O dxy 128 0.683371 5 C py
185 0.668939 7 C px 287 0.571530 10 O dxz
Vector 335 Occ=0.000000D+00 E= 7.053002D+00
MO Center= 1.2D+00, -2.2D+00, -1.9D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.613225 8 N s 157 2.036035 6 C py
215 1.837058 8 N py 126 -1.160857 5 C s
184 -1.151010 7 C s 251 -1.143626 9 O dxy
257 1.073070 9 O dxy 186 -1.036381 7 C py
39 1.012544 2 C s 156 -0.948418 6 C px
Vector 336 Occ=0.000000D+00 E= 7.104764D+00
MO Center= -1.6D+00, 7.0D-01, 2.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.120162 1 O s 101 -2.709655 4 C s
72 -2.562288 3 C s 300 2.086588 11 O s
54 1.915322 2 C dxy 43 1.841779 2 C s
12 1.686137 1 O py 184 -1.664376 7 C s
130 1.500560 5 C s 321 -1.379817 12 H s
Vector 337 Occ=0.000000D+00 E= 7.160233D+00
MO Center= 7.7D-01, 6.8D-01, -9.4D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.392218 11 O s 155 -3.521932 6 C s
72 -3.109837 3 C s 184 2.765136 7 C s
10 -2.391392 1 O s 141 -2.187194 5 C dxy
130 2.049308 5 C s 132 2.050704 5 C py
302 2.003360 11 O py 98 1.817982 4 C px
Vector 338 Occ=0.000000D+00 E= 7.239787D+00
MO Center= -1.2D+00, 4.0D-01, 1.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.662080 1 O s 300 3.518963 11 O s
72 -3.407397 3 C s 130 2.393046 5 C s
40 2.338072 2 C px 101 -2.326415 4 C s
213 -2.183239 8 N s 127 -1.930445 5 C px
35 -1.907014 2 C s 132 1.784523 5 C py
Vector 339 Occ=0.000000D+00 E= 7.248657D+00
MO Center= 1.1D+00, -2.1D+00, -1.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -3.996071 10 O s 242 3.850667 9 O s
214 -2.794069 8 N px 216 1.914895 8 N pz
126 -1.815144 5 C s 273 -1.500334 10 O py
300 -1.398683 11 O s 215 -1.349103 8 N py
243 -1.304350 9 O px 156 1.136212 6 C px
Vector 340 Occ=0.000000D+00 E= 7.254419D+00
MO Center= 2.1D-01, 4.5D-01, -3.8D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 -4.474798 11 O s 10 4.265086 1 O s
68 -3.879122 3 C s 97 3.831288 4 C s
155 3.677613 6 C s 184 -3.573847 7 C s
39 2.393041 2 C s 35 -2.227763 2 C s
122 2.071609 5 C s 126 -2.071533 5 C s
Vector 341 Occ=0.000000D+00 E= 7.277528D+00
MO Center= 1.3D+00, -1.5D+00, -1.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.418177 11 O s 127 -3.791193 5 C px
97 -3.508688 4 C s 126 3.397756 5 C s
184 3.320945 7 C s 157 -3.150275 6 C py
217 -3.020064 8 N s 271 -2.896506 10 O s
242 -2.657196 9 O s 215 -2.430095 8 N py
Vector 342 Occ=0.000000D+00 E= 7.357969D+00
MO Center= -1.8D+00, 7.0D-01, 2.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.171433 1 O px 40 1.929401 2 C px
68 -1.887556 3 C s 127 -1.811781 5 C px
53 -1.686266 2 C dxx 10 1.550114 1 O s
43 -1.519135 2 C s 101 1.474965 4 C s
14 1.415945 1 O s 321 1.408111 12 H s
Vector 343 Occ=0.000000D+00 E= 7.375833D+00
MO Center= 1.0D+00, 5.7D-01, -1.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.247119 4 C s 68 -2.535915 3 C s
72 -2.525862 3 C s 127 2.258065 5 C px
130 2.133497 5 C s 43 -2.108091 2 C s
102 -2.080129 4 C px 301 2.084451 11 O px
184 -1.996650 7 C s 73 -1.788914 3 C px
Vector 344 Occ=0.000000D+00 E= 8.475512D+00
MO Center= -4.9D-01, 1.1D+00, 7.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.840903 3 C s 39 3.378624 2 C s
93 3.298913 4 C s 180 2.933889 7 C s
122 2.646326 5 C s 35 2.451661 2 C s
217 -2.452583 8 N s 97 2.397843 4 C s
126 2.381030 5 C s 155 2.366122 6 C s
Vector 345 Occ=0.000000D+00 E= 8.582483D+00
MO Center= -4.3D-01, 7.8D-01, 7.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.191254 2 C s 126 -4.062549 5 C s
93 -3.524187 4 C s 180 3.505523 7 C s
35 3.339309 2 C s 122 -3.221457 5 C s
52 -1.755420 2 C dzz 47 -1.744243 2 C dxx
140 1.751003 5 C dxx 50 -1.723258 2 C dyy
Vector 346 Occ=0.000000D+00 E= 8.588605D+00
MO Center= -2.9D-01, 5.6D-01, 4.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.086631 6 C s 155 3.904202 6 C s
64 -3.575130 3 C s 217 -2.922500 8 N s
180 2.837611 7 C s 68 -2.672316 3 C s
122 2.197144 5 C s 168 -2.005027 6 C dzz
163 -1.981403 6 C dxx 166 -1.983047 6 C dyy
Vector 347 Occ=0.000000D+00 E= 8.788259D+00
MO Center= -4.2D-01, 7.4D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.400599 5 C s 39 5.614240 2 C s
155 -4.551311 6 C s 68 -3.597941 3 C s
35 3.177462 2 C s 122 2.905724 5 C s
151 -2.273292 6 C s 97 -2.204991 4 C s
53 -2.179623 2 C dxx 64 -2.118132 3 C s
Vector 348 Occ=0.000000D+00 E= 8.805922D+00
MO Center= -4.1D-01, 8.6D-01, 7.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.683273 4 C s 184 5.355781 7 C s
68 -4.552307 3 C s 155 -4.076826 6 C s
180 3.133941 7 C s 93 3.091207 4 C s
43 2.624814 2 C s 64 -2.512089 3 C s
101 -2.358839 4 C s 151 -2.334468 6 C s
Vector 349 Occ=0.000000D+00 E= 8.929142D+00
MO Center= -4.6D-01, 6.9D-01, 7.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.713834 7 C s 39 7.547023 2 C s
155 7.519987 6 C s 126 -7.288034 5 C s
97 7.200167 4 C s 68 -7.053016 3 C s
180 -2.213904 7 C s 151 1.963708 6 C s
93 1.884153 4 C s 64 -1.851336 3 C s
Vector 350 Occ=0.000000D+00 E= 1.258623D+01
MO Center= 9.2D-01, -1.7D+00, -1.5D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.948704 8 N s 209 6.850203 8 N s
226 -3.236677 8 N dzz 221 -3.217444 8 N dxx
224 -3.229065 8 N dyy 227 -2.650140 8 N dxx
230 -2.622772 8 N dyy 232 -2.608158 8 N dzz
205 -1.849412 8 N s 217 -1.246349 8 N s
Vector 351 Occ=0.000000D+00 E= 1.759824D+01
MO Center= -2.0D+00, 1.2D-01, 2.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.557825 1 O s 10 5.823829 1 O s
18 -2.859925 1 O dxx 21 -2.846420 1 O dyy
23 -2.858508 1 O dzz 14 -2.595075 1 O s
267 -2.533129 10 O s 24 -2.412125 1 O dxx
29 -2.409149 1 O dzz 27 -2.387447 1 O dyy
Vector 352 Occ=0.000000D+00 E= 1.763324D+01
MO Center= 2.3D-01, -1.2D+00, -8.6D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.626495 8 N s 238 4.552527 9 O s
242 4.332163 9 O s 267 4.101883 10 O s
6 3.834851 1 O s 271 3.813061 10 O s
10 3.522738 1 O s 246 -3.505382 9 O s
72 3.460874 3 C s 275 -3.005201 10 O s
Vector 353 Occ=0.000000D+00 E= 1.765939D+01
MO Center= 2.1D+00, 2.7D-01, -2.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 6.903347 11 O s 300 6.715061 11 O s
217 4.260839 8 N s 126 3.622446 5 C s
155 -3.172786 6 C s 308 -3.054832 11 O dxx
313 -3.049205 11 O dzz 311 -3.029229 11 O dyy
97 -2.748112 4 C s 314 -2.611679 11 O dxx
Vector 354 Occ=0.000000D+00 E= 1.783027D+01
MO Center= 1.2D+00, -2.2D+00, -2.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.656027 9 O s 275 -6.626277 10 O s
242 -5.802592 9 O s 271 5.781468 10 O s
238 -5.250267 9 O s 267 5.212325 10 O s
218 -3.691541 8 N px 220 2.696111 8 N pz
250 2.357577 9 O dxx 253 2.350222 9 O dyy
Vector 355 Occ=0.000000D+00 E= 3.454954D+01
MO Center= -4.4D-01, 1.1D+00, 7.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.560034 4 C s 39 4.105773 2 C s
64 3.454809 3 C s 155 3.435260 6 C s
93 3.307549 4 C s 180 2.906740 7 C s
101 -2.816312 4 C s 43 2.672319 2 C s
217 -2.601340 8 N s 89 -2.521339 4 C s
Vector 356 Occ=0.000000D+00 E= 3.548477D+01
MO Center= -8.7D-01, 1.2D+00, 1.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.812840 3 C s 184 -5.589604 7 C s
97 -4.841049 4 C s 64 4.029339 3 C s
155 3.553243 6 C s 60 -3.351997 3 C s
43 -2.938154 2 C s 180 -2.821894 7 C s
85 -2.807658 3 C dyy 176 2.505089 7 C s
Vector 357 Occ=0.000000D+00 E= 3.564014D+01
MO Center= -7.2D-01, 1.2D+00, 1.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.990598 2 C s 97 -4.261565 4 C s
126 4.101739 5 C s 35 3.609220 2 C s
93 -3.291037 4 C s 31 -3.150062 2 C s
68 -2.996059 3 C s 53 -2.634708 2 C dxx
89 2.539850 4 C s 184 -2.309806 7 C s
Vector 358 Occ=0.000000D+00 E= 3.571450D+01
MO Center= 1.2D-01, 4.2D-01, -8.8D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.568435 5 C s 155 -5.383258 6 C s
180 -4.132151 7 C s 122 3.561240 5 C s
118 -3.083871 5 C s 93 2.790450 4 C s
176 2.605509 7 C s 143 -2.497713 5 C dyy
140 -2.437080 5 C dxx 145 -2.106751 5 C dzz
Vector 359 Occ=0.000000D+00 E= 3.588345D+01
MO Center= -2.5D-01, 2.1D-01, 3.6D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.301773 6 C s 39 -4.533051 2 C s
151 4.544777 6 C s 35 -3.337161 2 C s
147 -3.348881 6 C s 122 2.977791 5 C s
217 -2.893749 8 N s 172 -2.643908 6 C dyy
31 2.449326 2 C s 169 -2.186028 6 C dxx
Vector 360 Occ=0.000000D+00 E= 3.629617D+01
MO Center= -3.3D-01, 5.4D-01, 5.3D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.707339 6 C s 126 4.462097 5 C s
184 4.470129 7 C s 39 -3.731361 2 C s
97 -3.377691 4 C s 180 3.303718 7 C s
151 -3.164355 6 C s 122 2.921102 5 C s
68 2.850928 3 C s 93 -2.786126 4 C s
Vector 361 Occ=0.000000D+00 E= 5.061021D+01
MO Center= 9.2D-01, -1.7D+00, -1.5D-01, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.905773 8 N s 209 5.543713 8 N s
205 -4.501856 8 N s 230 -2.745984 8 N dyy
227 -2.715944 8 N dxx 232 -2.680477 8 N dzz
204 2.647920 8 N s 226 -2.655989 8 N dzz
221 -2.627627 8 N dxx 224 -2.631792 8 N dyy
Vector 362 Occ=0.000000D+00 E= 6.698083D+01
MO Center= 1.7D-01, -1.6D+00, -2.4D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.535052 8 N s 271 4.479027 10 O s
242 4.236643 9 O s 275 -3.682044 10 O s
246 -3.598427 9 O s 267 3.353445 10 O s
10 -3.221551 1 O s 238 3.108120 9 O s
72 2.905572 3 C s 263 -2.795086 10 O s
Vector 363 Occ=0.000000D+00 E= 6.713331D+01
MO Center= -1.8D+00, 3.3D-02, 2.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.853170 1 O s 217 4.882537 8 N s
6 4.451263 1 O s 2 -3.688288 1 O s
72 3.036314 3 C s 242 2.834327 9 O s
14 -2.814909 1 O s 246 -2.801140 9 O s
39 2.577045 2 C s 43 2.551867 2 C s
Vector 364 Occ=0.000000D+00 E= 6.736200D+01
MO Center= 2.0D+00, 7.5D-01, -2.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.455768 11 O s 296 5.028454 11 O s
126 4.539913 5 C s 292 -4.253065 11 O s
155 -3.993137 6 C s 97 -3.778450 4 C s
127 -3.187317 5 C px 68 3.115634 3 C s
184 2.922042 7 C s 304 -2.860393 11 O s
Vector 365 Occ=0.000000D+00 E= 6.773753D+01
MO Center= 1.1D+00, -2.3D+00, -1.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -7.578671 10 O s 246 7.453850 9 O s
271 6.073667 10 O s 242 -5.996159 9 O s
218 -4.216162 8 N px 267 3.657167 10 O s
238 -3.608965 9 O s 263 -3.140853 10 O s
234 3.100168 9 O s 220 3.083116 8 N pz
center of mass
--------------
x = 0.04145090 y = -0.10300545 z = -0.00557865
moments of inertia (a.u.)
------------------
1380.034591916982 452.576078553185 262.519740983827
452.576078553185 1615.406945548697 -54.760455487045
262.519740983827 -54.760455487045 2854.311926068036
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 -0.711904 -0.415073 -0.415073 0.118243
1 0 1 0 2.654034 1.662407 1.662407 -0.670781
1 0 0 1 0.161755 -0.011326 -0.011326 0.184407
2 2 0 0 -44.111678 -431.021490 -431.021490 817.931302
2 1 1 0 2.273821 115.701031 115.701031 -229.128240
2 1 0 1 0.866666 69.010167 69.010167 -137.153668
2 0 2 0 -43.960141 -371.585048 -371.585048 699.209954
2 0 1 1 0.445325 -13.938693 -13.938693 28.322712
2 0 0 2 -48.464953 -42.269170 -42.269170 36.073387
Saving state for dft with suffix hess
/home/bylaska/Projects/Work/RUNARROWS0/dft-pbe-117150.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 5181.1 date: Wed Apr 7 11:28:32 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.73783E-07
Largest S eigenvalue : 8.23968E-06
Time after variat. SCF: 5184.8
Time prior to 1st pass: 5184.9
Total DFT energy = -586.755978197982
One electron energy = -1985.081957228221
Coulomb energy = 876.334651249130
Exchange-Corr. energy = -74.952708775622
Nuclear repulsion energy = 596.944036556731
Numeric. integr. density = 79.999990783927
Total iterative time = 81.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.981290 1.367876 0.839863 0.004524 -0.001332 -0.000579
2 C -3.423344 1.482212 0.493440 0.000000 0.000000 0.000000
3 C -2.083230 3.760580 0.316979 0.000000 0.000000 0.000000
4 C 0.522497 3.739516 -0.037583 0.000000 0.000000 0.000000
5 C 1.881177 1.473847 -0.256450 0.000000 0.000000 0.000000
6 C 0.496433 -0.798033 -0.076111 0.000000 0.000000 0.000000
7 C -2.112130 -0.791354 0.318969 0.000000 0.000000 0.000000
8 N 1.729480 -3.288376 -0.280663 0.000000 0.000000 0.000000
9 O 3.711923 -3.425068 -1.501989 0.000000 0.000000 0.000000
10 O 0.663866 -5.093399 0.763348 0.000000 0.000000 0.000000
11 O 4.436840 1.448876 -0.557628 0.000000 0.000000 0.000000
12 H -6.659212 3.073719 0.929230 0.000000 0.000000 0.000000
13 H -3.075196 5.564439 0.462349 0.000000 0.000000 0.000000
14 H 1.546910 5.528031 -0.149123 0.000000 0.000000 0.000000
15 H -3.094591 -2.589389 0.486250 0.000000 0.000000 0.000000
16 H 5.034846 3.184163 -0.483877 0.000000 0.000000 0.000000
atom: 1 xyz: 1(-) wall time: 5303.2 date: Wed Apr 7 11:30:34 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.73539E-07
Largest S eigenvalue : 8.22906E-06
Time after variat. SCF: 5306.8
Time prior to 1st pass: 5306.9
Total DFT energy = -586.755979465846
One electron energy = -1984.467231573606
Coulomb energy = 876.026796244576
Exchange-Corr. energy = -74.950085459398
Nuclear repulsion energy = 596.634541322582
Numeric. integr. density = 79.999994168863
Total iterative time = 82.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.001290 1.367876 0.839863 -0.004317 0.001383 0.000552
2 C -3.423344 1.482212 0.493440 0.000000 0.000000 0.000000
3 C -2.083230 3.760580 0.316979 0.000000 0.000000 0.000000
4 C 0.522497 3.739516 -0.037583 0.000000 0.000000 0.000000
5 C 1.881177 1.473847 -0.256450 0.000000 0.000000 0.000000
6 C 0.496433 -0.798033 -0.076111 0.000000 0.000000 0.000000
7 C -2.112130 -0.791354 0.318969 0.000000 0.000000 0.000000
8 N 1.729480 -3.288376 -0.280663 0.000000 0.000000 0.000000
9 O 3.711923 -3.425068 -1.501989 0.000000 0.000000 0.000000
10 O 0.663866 -5.093399 0.763348 0.000000 0.000000 0.000000
11 O 4.436840 1.448876 -0.557628 0.000000 0.000000 0.000000
12 H -6.659212 3.073719 0.929230 0.000000 0.000000 0.000000
13 H -3.075196 5.564439 0.462349 0.000000 0.000000 0.000000
14 H 1.546910 5.528031 -0.149123 0.000000 0.000000 0.000000
15 H -3.094591 -2.589389 0.486250 0.000000 0.000000 0.000000
16 H 5.034846 3.184163 -0.483877 0.000000 0.000000 0.000000
atom: 1 xyz: 2(+) wall time: 5427.5 date: Wed Apr 7 11:32:39 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.73551E-07
Largest S eigenvalue : 8.24784E-06
Time after variat. SCF: 5431.1
Time prior to 1st pass: 5431.1
Total DFT energy = -586.755974130852
One electron energy = -1984.798896512121
Coulomb energy = 876.192502580806
Exchange-Corr. energy = -74.953686139163
Nuclear repulsion energy = 596.804105939626
Numeric. integr. density = 79.999992546993
Total iterative time = 143.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.991290 1.377876 0.839863 -0.001379 0.005421 0.000184
2 C -3.423344 1.482212 0.493440 0.000000 0.000000 0.000000
3 C -2.083230 3.760580 0.316979 0.000000 0.000000 0.000000
4 C 0.522497 3.739516 -0.037583 0.000000 0.000000 0.000000
5 C 1.881177 1.473847 -0.256450 0.000000 0.000000 0.000000
6 C 0.496433 -0.798033 -0.076111 0.000000 0.000000 0.000000
7 C -2.112130 -0.791354 0.318969 0.000000 0.000000 0.000000
8 N 1.729480 -3.288376 -0.280663 0.000000 0.000000 0.000000
9 O 3.711923 -3.425068 -1.501989 0.000000 0.000000 0.000000
10 O 0.663866 -5.093399 0.763348 0.000000 0.000000 0.000000
11 O 4.436840 1.448876 -0.557628 0.000000 0.000000 0.000000
12 H -6.659212 3.073719 0.929230 0.000000 0.000000 0.000000
13 H -3.075196 5.564439 0.462349 0.000000 0.000000 0.000000
14 H 1.546910 5.528031 -0.149123 0.000000 0.000000 0.000000
15 H -3.094591 -2.589389 0.486250 0.000000 0.000000 0.000000
16 H 5.034846 3.184163 -0.483877 0.000000 0.000000 0.000000
atom: 1 xyz: 2(-) wall time: 5610.8 date: Wed Apr 7 11:35:42 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.73772E-07
Largest S eigenvalue : 8.22084E-06
Time after variat. SCF: 5614.4
Time prior to 1st pass: 5614.5
Total DFT energy = -586.755975192208
One electron energy = -1984.748779557991
Coulomb energy = 876.168214877280
Exchange-Corr. energy = -74.949089320860
Nuclear repulsion energy = 596.773678809363
Numeric. integr. density = 79.999992469881
Total iterative time = 142.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.991290 1.357876 0.839863 0.001376 -0.005239 -0.000182
2 C -3.423344 1.482212 0.493440 0.000000 0.000000 0.000000
3 C -2.083230 3.760580 0.316979 0.000000 0.000000 0.000000
4 C 0.522497 3.739516 -0.037583 0.000000 0.000000 0.000000
5 C 1.881177 1.473847 -0.256450 0.000000 0.000000 0.000000
6 C 0.496433 -0.798033 -0.076111 0.000000 0.000000 0.000000
7 C -2.112130 -0.791354 0.318969 0.000000 0.000000 0.000000
8 N 1.729480 -3.288376 -0.280663 0.000000 0.000000 0.000000
9 O 3.711923 -3.425068 -1.501989 0.000000 0.000000 0.000000
10 O 0.663866 -5.093399 0.763348 0.000000 0.000000 0.000000
11 O 4.436840 1.448876 -0.557628 0.000000 0.000000 0.000000
12 H -6.659212 3.073719 0.929230 0.000000 0.000000 0.000000
13 H -3.075196 5.564439 0.462349 0.000000 0.000000 0.000000
14 H 1.546910 5.528031 -0.149123 0.000000 0.000000 0.000000
15 H -3.094591 -2.589389 0.486250 0.000000 0.000000 0.000000
16 H 5.034846 3.184163 -0.483877 0.000000 0.000000 0.000000
atom: 1 xyz: 3(+) wall time: 5792.8 date: Wed Apr 7 11:38:44 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.73615E-07
Largest S eigenvalue : 8.23847E-06
Time after variat. SCF: 5796.5
Time prior to 1st pass: 5796.5
Total DFT energy = -586.756000172138
One electron energy = -1984.732575280254
Coulomb energy = 876.159922007376
Exchange-Corr. energy = -74.951239060080
Nuclear repulsion energy = 596.767892160821
Numeric. integr. density = 79.999992841404
Total iterative time = 84.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.991290 1.367876 0.849863 -0.000538 0.000191 0.000285
2 C -3.423344 1.482212 0.493440 0.000000 0.000000 0.000000
3 C -2.083230 3.760580 0.316979 0.000000 0.000000 0.000000
4 C 0.522497 3.739516 -0.037583 0.000000 0.000000 0.000000
5 C 1.881177 1.473847 -0.256450 0.000000 0.000000 0.000000
6 C 0.496433 -0.798033 -0.076111 0.000000 0.000000 0.000000
7 C -2.112130 -0.791354 0.318969 0.000000 0.000000 0.000000
8 N 1.729480 -3.288376 -0.280663 0.000000 0.000000 0.000000
9 O 3.711923 -3.425068 -1.501989 0.000000 0.000000 0.000000
10 O 0.663866 -5.093399 0.763348 0.000000 0.000000 0.000000
11 O 4.436840 1.448876 -0.557628 0.000000 0.000000 0.000000
12 H -6.659212 3.073719 0.929230 0.000000 0.000000 0.000000
13 H -3.075196 5.564439 0.462349 0.000000 0.000000 0.000000
14 H 1.546910 5.528031 -0.149123 0.000000 0.000000 0.000000
15 H -3.094591 -2.589389 0.486250 0.000000 0.000000 0.000000
16 H 5.034846 3.184163 -0.483877 0.000000 0.000000 0.000000
atom: 1 xyz: 3(-) wall time: 5919.0 date: Wed Apr 7 11:40:50 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.73717E-07
Largest S eigenvalue : 8.23075E-06
Time after variat. SCF: 5922.5
Time prior to 1st pass: 5922.6
Total DFT energy = -586.756000002240
One electron energy = -1984.814657150747
Coulomb energy = 876.200767245225
Exchange-Corr. energy = -74.951555404800
Nuclear repulsion energy = 596.809445308082
Numeric. integr. density = 79.999992112563
Total iterative time = 82.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.991290 1.367876 0.829863 0.000609 -0.000182 -0.000292
2 C -3.423344 1.482212 0.493440 0.000000 0.000000 0.000000
3 C -2.083230 3.760580 0.316979 0.000000 0.000000 0.000000
4 C 0.522497 3.739516 -0.037583 0.000000 0.000000 0.000000
5 C 1.881177 1.473847 -0.256450 0.000000 0.000000 0.000000
6 C 0.496433 -0.798033 -0.076111 0.000000 0.000000 0.000000
7 C -2.112130 -0.791354 0.318969 0.000000 0.000000 0.000000
8 N 1.729480 -3.288376 -0.280663 0.000000 0.000000 0.000000
9 O 3.711923 -3.425068 -1.501989 0.000000 0.000000 0.000000
10 O 0.663866 -5.093399 0.763348 0.000000 0.000000 0.000000
11 O 4.436840 1.448876 -0.557628 0.000000 0.000000 0.000000
12 H -6.659212 3.073719 0.929230 0.000000 0.000000 0.000000
13 H -3.075196 5.564439 0.462349 0.000000 0.000000 0.000000
14 H 1.546910 5.528031 -0.149123 0.000000 0.000000 0.000000
15 H -3.094591 -2.589389 0.486250 0.000000 0.000000 0.000000
16 H 5.034846 3.184163 -0.483877 0.000000 0.000000 0.000000
atom: 2 xyz: 1(+) wall time: 6040.7 date: Wed Apr 7 11:42:52 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.74765E-07
Largest S eigenvalue : 8.24942E-06
Time after variat. SCF: 6044.5
Time prior to 1st pass: 6044.6
Total DFT energy = -586.755969175095
One electron energy = -1984.863319236321
Coulomb energy = 876.225231046802
Exchange-Corr. energy = -74.951633835235
Nuclear repulsion energy = 596.833752849659
Numeric. integr. density = 79.999991711535
Total iterative time = 133.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.991290 1.367876 0.839863 -0.002677 0.000166 0.000316
2 C -3.413344 1.482212 0.493440 0.006362 -0.000224 -0.000667
3 C -2.083230 3.760580 0.316979 0.000000 0.000000 0.000000
4 C 0.522497 3.739516 -0.037583 0.000000 0.000000 0.000000
5 C 1.881177 1.473847 -0.256450 0.000000 0.000000 0.000000
6 C 0.496433 -0.798033 -0.076111 0.000000 0.000000 0.000000
7 C -2.112130 -0.791354 0.318969 0.000000 0.000000 0.000000
8 N 1.729480 -3.288376 -0.280663 0.000000 0.000000 0.000000
9 O 3.711923 -3.425068 -1.501989 0.000000 0.000000 0.000000
10 O 0.663866 -5.093399 0.763348 0.000000 0.000000 0.000000
11 O 4.436840 1.448876 -0.557628 0.000000 0.000000 0.000000
12 H -6.659212 3.073719 0.929230 0.000000 0.000000 0.000000
13 H -3.075196 5.564439 0.462349 0.000000 0.000000 0.000000
14 H 1.546910 5.528031 -0.149123 0.000000 0.000000 0.000000
15 H -3.094591 -2.589389 0.486250 0.000000 0.000000 0.000000
16 H 5.034846 3.184163 -0.483877 0.000000 0.000000 0.000000
atom: 2 xyz: 1(-) wall time: 6233.4 date: Wed Apr 7 11:46:04 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.72739E-07
Largest S eigenvalue : 8.22080E-06
Time after variat. SCF: 6237.1
Time prior to 1st pass: 6237.1
Total DFT energy = -586.755968966508
One electron energy = -1984.685733954571
Coulomb energy = 876.136169195997
Exchange-Corr. energy = -74.951161147301
Nuclear repulsion energy = 596.744756939367
Numeric. integr. density = 79.999993259148
Total iterative time = 139.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.991290 1.367876 0.839863 0.002861 -0.000128 -0.000342
2 C -3.433344 1.482212 0.493440 -0.006495 0.000169 0.000707
3 C -2.083230 3.760580 0.316979 0.000000 0.000000 0.000000
4 C 0.522497 3.739516 -0.037583 0.000000 0.000000 0.000000
5 C 1.881177 1.473847 -0.256450 0.000000 0.000000 0.000000
6 C 0.496433 -0.798033 -0.076111 0.000000 0.000000 0.000000
7 C -2.112130 -0.791354 0.318969 0.000000 0.000000 0.000000
8 N 1.729480 -3.288376 -0.280663 0.000000 0.000000 0.000000
9 O 3.711923 -3.425068 -1.501989 0.000000 0.000000 0.000000
10 O 0.663866 -5.093399 0.763348 0.000000 0.000000 0.000000
11 O 4.436840 1.448876 -0.557628 0.000000 0.000000 0.000000
12 H -6.659212 3.073719 0.929230 0.000000 0.000000 0.000000
13 H -3.075196 5.564439 0.462349 0.000000 0.000000 0.000000
14 H 1.546910 5.528031 -0.149123 0.000000 0.000000 0.000000
15 H -3.094591 -2.589389 0.486250 0.000000 0.000000 0.000000
16 H 5.034846 3.184163 -0.483877 0.000000 0.000000 0.000000
atom: 2 xyz: 2(+) wall time: 6430.0 date: Wed Apr 7 11:49:21 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.76122E-07
Largest S eigenvalue : 8.25809E-06
Time after variat. SCF: 6433.5
Time prior to 1st pass: 6433.6
Total DFT energy = -586.755968079543
One electron energy = -1984.739692414307
Coulomb energy = 876.162930293603
Exchange-Corr. energy = -74.951286931626
Nuclear repulsion energy = 596.772080972787
Numeric. integr. density = 79.999994707339
Total iterative time = 140.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.991290 1.367876 0.839863 -0.000323 -0.000967 0.000043
2 C -3.423344 1.492212 0.493440 -0.000163 0.006721 0.000043
3 C -2.083230 3.760580 0.316979 0.000000 0.000000 0.000000
4 C 0.522497 3.739516 -0.037583 0.000000 0.000000 0.000000
5 C 1.881177 1.473847 -0.256450 0.000000 0.000000 0.000000
6 C 0.496433 -0.798033 -0.076111 0.000000 0.000000 0.000000
7 C -2.112130 -0.791354 0.318969 0.000000 0.000000 0.000000
8 N 1.729480 -3.288376 -0.280663 0.000000 0.000000 0.000000
9 O 3.711923 -3.425068 -1.501989 0.000000 0.000000 0.000000
10 O 0.663866 -5.093399 0.763348 0.000000 0.000000 0.000000
11 O 4.436840 1.448876 -0.557628 0.000000 0.000000 0.000000
12 H -6.659212 3.073719 0.929230 0.000000 0.000000 0.000000
13 H -3.075196 5.564439 0.462349 0.000000 0.000000 0.000000
14 H 1.546910 5.528031 -0.149123 0.000000 0.000000 0.000000
15 H -3.094591 -2.589389 0.486250 0.000000 0.000000 0.000000
16 H 5.034846 3.184163 -0.483877 0.000000 0.000000 0.000000
atom: 2 xyz: 2(-) wall time: 6628.0 date: Wed Apr 7 11:52:39 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.71106E-07
Largest S eigenvalue : 8.21826E-06
Time after variat. SCF: 6631.7
Time prior to 1st pass: 6631.8
Total DFT energy = -586.755967059057
One electron energy = -1984.808677297194
Coulomb energy = 876.198197333661
Exchange-Corr. energy = -74.951506295017
Nuclear repulsion energy = 596.806019199493
Numeric. integr. density = 79.999990011360
Total iterative time = 141.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.991290 1.367876 0.839863 0.000394 0.001005 -0.000052
2 C -3.423344 1.472212 0.493440 0.000230 -0.006782 -0.000029
3 C -2.083230 3.760580 0.316979 0.000000 0.000000 0.000000
4 C 0.522497 3.739516 -0.037583 0.000000 0.000000 0.000000
5 C 1.881177 1.473847 -0.256450 0.000000 0.000000 0.000000
6 C 0.496433 -0.798033 -0.076111 0.000000 0.000000 0.000000
7 C -2.112130 -0.791354 0.318969 0.000000 0.000000 0.000000
8 N 1.729480 -3.288376 -0.280663 0.000000 0.000000 0.000000
9 O 3.711923 -3.425068 -1.501989 0.000000 0.000000 0.000000
10 O 0.663866 -5.093399 0.763348 0.000000 0.000000 0.000000
11 O 4.436840 1.448876 -0.557628 0.000000 0.000000 0.000000
12 H -6.659212 3.073719 0.929230 0.000000 0.000000 0.000000
13 H -3.075196 5.564439 0.462349 0.000000 0.000000 0.000000
14 H 1.546910 5.528031 -0.149123 0.000000 0.000000 0.000000
15 H -3.094591 -2.589389 0.486250 0.000000 0.000000 0.000000
16 H 5.034846 3.184163 -0.483877 0.000000 0.000000 0.000000
atom: 2 xyz: 3(+) wall time: 6826.8 date: Wed Apr 7 11:55:58 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.74946E-07
Largest S eigenvalue : 8.25617E-06
Time after variat. SCF: 6830.3
Time prior to 1st pass: 6830.4
Total DFT energy = -586.755993874167
One electron energy = -1984.759915601015
Coulomb energy = 876.172436179208
Exchange-Corr. energy = -74.951081998070
Nuclear repulsion energy = 596.782567545709
Numeric. integr. density = 79.999992583515
Total iterative time = 87.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.991290 1.367876 0.839863 0.000344 -0.000004 -0.000387
2 C -3.423344 1.482212 0.503440 -0.000718 0.000001 0.001446
3 C -2.083230 3.760580 0.316979 0.000000 0.000000 0.000000
4 C 0.522497 3.739516 -0.037583 0.000000 0.000000 0.000000
5 C 1.881177 1.473847 -0.256450 0.000000 0.000000 0.000000
6 C 0.496433 -0.798033 -0.076111 0.000000 0.000000 0.000000
7 C -2.112130 -0.791354 0.318969 0.000000 0.000000 0.000000
8 N 1.729480 -3.288376 -0.280663 0.000000 0.000000 0.000000
9 O 3.711923 -3.425068 -1.501989 0.000000 0.000000 0.000000
10 O 0.663866 -5.093399 0.763348 0.000000 0.000000 0.000000
11 O 4.436840 1.448876 -0.557628 0.000000 0.000000 0.000000
12 H -6.659212 3.073719 0.929230 0.000000 0.000000 0.000000
13 H -3.075196 5.564439 0.462349 0.000000 0.000000 0.000000
14 H 1.546910 5.528031 -0.149123 0.000000 0.000000 0.000000
15 H -3.094591 -2.589389 0.486250 0.000000 0.000000 0.000000
16 H 5.034846 3.184163 -0.483877 0.000000 0.000000 0.000000
atom: 2 xyz: 3(-) wall time: 6967.8 date: Wed Apr 7 11:58:19 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.76271E-07
Largest S eigenvalue : 8.21856E-06
Time after variat. SCF: 6971.3
Time prior to 1st pass: 6971.4
Total DFT energy = -586.755994037338
One electron energy = -1984.786689640272
Coulomb energy = 876.187849307339
Exchange-Corr. energy = -74.951676290359
Nuclear repulsion energy = 596.794522585955
Numeric. integr. density = 79.999992381468
Total iterative time = 87.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.991290 1.367876 0.839863 -0.000275 0.000041 0.000381
2 C -3.423344 1.482212 0.483440 0.000684 -0.000061 -0.001418
3 C -2.083230 3.760580 0.316979 0.000000 0.000000 0.000000
4 C 0.522497 3.739516 -0.037583 0.000000 0.000000 0.000000
5 C 1.881177 1.473847 -0.256450 0.000000 0.000000 0.000000
6 C 0.496433 -0.798033 -0.076111 0.000000 0.000000 0.000000
7 C -2.112130 -0.791354 0.318969 0.000000 0.000000 0.000000
8 N 1.729480 -3.288376 -0.280663 0.000000 0.000000 0.000000
9 O 3.711923 -3.425068 -1.501989 0.000000 0.000000 0.000000
10 O 0.663866 -5.093399 0.763348 0.000000 0.000000 0.000000
11 O 4.436840 1.448876 -0.557628 0.000000 0.000000 0.000000
12 H -6.659212 3.073719 0.929230 0.000000 0.000000 0.000000
13 H -3.075196 5.564439 0.462349 0.000000 0.000000 0.000000
14 H 1.546910 5.528031 -0.149123 0.000000 0.000000 0.000000
15 H -3.094591 -2.589389 0.486250 0.000000 0.000000 0.000000
16 H 5.034846 3.184163 -0.483877 0.000000 0.000000 0.000000
atom: 3 xyz: 1(+) wall time: 7110.1 date: Wed Apr 7 12:00:41 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.69856E-07
Largest S eigenvalue : 8.19649E-06
Time after variat. SCF: 7113.6
Time prior to 1st pass: 7113.7
Total DFT energy = -586.755968087018
One electron energy = -1984.854247705201
Coulomb energy = 876.221714239124
Exchange-Corr. energy = -74.951943951125
Nuclear repulsion energy = 596.828509330184
Numeric. integr. density = 79.999993010319
Total iterative time = 141.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.991290 1.367876 0.839863 -0.000340 -0.000390 0.000054
2 C -3.423344 1.482212 0.493440 -0.001538 -0.000409 0.000136
3 C -2.073230 3.760580 0.316979 0.006696 -0.000285 -0.000794
4 C 0.522497 3.739516 -0.037583 0.000000 0.000000 0.000000
5 C 1.881177 1.473847 -0.256450 0.000000 0.000000 0.000000
6 C 0.496433 -0.798033 -0.076111 0.000000 0.000000 0.000000
7 C -2.112130 -0.791354 0.318969 0.000000 0.000000 0.000000
8 N 1.729480 -3.288376 -0.280663 0.000000 0.000000 0.000000
9 O 3.711923 -3.425068 -1.501989 0.000000 0.000000 0.000000
10 O 0.663866 -5.093399 0.763348 0.000000 0.000000 0.000000
11 O 4.436840 1.448876 -0.557628 0.000000 0.000000 0.000000
12 H -6.659212 3.073719 0.929230 0.000000 0.000000 0.000000
13 H -3.075196 5.564439 0.462349 0.000000 0.000000 0.000000
14 H 1.546910 5.528031 -0.149123 0.000000 0.000000 0.000000
15 H -3.094591 -2.589389 0.486250 0.000000 0.000000 0.000000
16 H 5.034846 3.184163 -0.483877 0.000000 0.000000 0.000000
atom: 3 xyz: 1(-) wall time: 7317.2 date: Wed Apr 7 12:04:08 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.77558E-07
Largest S eigenvalue : 8.26913E-06
Time after variat. SCF: 7320.8
Time prior to 1st pass: 7320.8
Total DFT energy = -586.755968458896
One electron energy = -1984.694555796451
Coulomb energy = 876.139634254132
Exchange-Corr. energy = -74.950854117770
Nuclear repulsion energy = 596.749807201193
Numeric. integr. density = 79.999991994600
Total iterative time = 142.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.991290 1.367876 0.839863 0.000423 0.000430 -0.000065
2 C -3.423344 1.482212 0.493440 0.001513 0.000374 -0.000112
3 C -2.093230 3.760580 0.316979 -0.006538 0.000292 0.000718
4 C 0.522497 3.739516 -0.037583 0.000000 0.000000 0.000000
5 C 1.881177 1.473847 -0.256450 0.000000 0.000000 0.000000
6 C 0.496433 -0.798033 -0.076111 0.000000 0.000000 0.000000
7 C -2.112130 -0.791354 0.318969 0.000000 0.000000 0.000000
8 N 1.729480 -3.288376 -0.280663 0.000000 0.000000 0.000000
9 O 3.711923 -3.425068 -1.501989 0.000000 0.000000 0.000000
10 O 0.663866 -5.093399 0.763348 0.000000 0.000000 0.000000
11 O 4.436840 1.448876 -0.557628 0.000000 0.000000 0.000000
12 H -6.659212 3.073719 0.929230 0.000000 0.000000 0.000000
13 H -3.075196 5.564439 0.462349 0.000000 0.000000 0.000000
14 H 1.546910 5.528031 -0.149123 0.000000 0.000000 0.000000
15 H -3.094591 -2.589389 0.486250 0.000000 0.000000 0.000000
16 H 5.034846 3.184163 -0.483877 0.000000 0.000000 0.000000
atom: 3 xyz: 2(+) wall time: 7529.6 date: Wed Apr 7 12:07:41 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.79982E-07
Largest S eigenvalue : 8.27456E-06
Time after variat. SCF: 7533.2
Time prior to 1st pass: 7533.3
Total DFT energy = -586.755967666818
One electron energy = -1984.575191030332
Coulomb energy = 876.080452421753
Exchange-Corr. energy = -74.950492144661
Nuclear repulsion energy = 596.689263086421
Numeric. integr. density = 79.999991350468
Total iterative time = 141.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.991290 1.367876 0.839863 -0.000005 0.000037 0.000001
2 C -3.423344 1.482212 0.493440 -0.001040 -0.002614 0.000143
3 C -2.083230 3.770580 0.316979 -0.000314 0.006691 0.000042
4 C 0.522497 3.739516 -0.037583 0.000000 0.000000 0.000000
5 C 1.881177 1.473847 -0.256450 0.000000 0.000000 0.000000
6 C 0.496433 -0.798033 -0.076111 0.000000 0.000000 0.000000
7 C -2.112130 -0.791354 0.318969 0.000000 0.000000 0.000000
8 N 1.729480 -3.288376 -0.280663 0.000000 0.000000 0.000000
9 O 3.711923 -3.425068 -1.501989 0.000000 0.000000 0.000000
10 O 0.663866 -5.093399 0.763348 0.000000 0.000000 0.000000
11 O 4.436840 1.448876 -0.557628 0.000000 0.000000 0.000000
12 H -6.659212 3.073719 0.929230 0.000000 0.000000 0.000000
13 H -3.075196 5.564439 0.462349 0.000000 0.000000 0.000000
14 H 1.546910 5.528031 -0.149123 0.000000 0.000000 0.000000
15 H -3.094591 -2.589389 0.486250 0.000000 0.000000 0.000000
16 H 5.034846 3.184163 -0.483877 0.000000 0.000000 0.000000
atom: 3 xyz: 2(-) wall time: 7742.1 date: Wed Apr 7 12:11:13 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.67465E-07
Largest S eigenvalue : 8.19499E-06
Time after variat. SCF: 7745.6
Time prior to 1st pass: 7745.7
Total DFT energy = -586.755968327825
One electron energy = -1984.973098409318
Coulomb energy = 876.280557867287
Exchange-Corr. energy = -74.952288801310
Nuclear repulsion energy = 596.888861015517
Numeric. integr. density = 79.999993665590
Total iterative time = 142.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.991290 1.367876 0.839863 0.000082 -0.000000 -0.000010
2 C -3.423344 1.482212 0.493440 0.001060 0.002619 -0.000124
3 C -2.083230 3.750580 0.316979 0.000243 -0.006675 -0.000088
4 C 0.522497 3.739516 -0.037583 0.000000 0.000000 0.000000
5 C 1.881177 1.473847 -0.256450 0.000000 0.000000 0.000000
6 C 0.496433 -0.798033 -0.076111 0.000000 0.000000 0.000000
7 C -2.112130 -0.791354 0.318969 0.000000 0.000000 0.000000
8 N 1.729480 -3.288376 -0.280663 0.000000 0.000000 0.000000
9 O 3.711923 -3.425068 -1.501989 0.000000 0.000000 0.000000
10 O 0.663866 -5.093399 0.763348 0.000000 0.000000 0.000000
11 O 4.436840 1.448876 -0.557628 0.000000 0.000000 0.000000
12 H -6.659212 3.073719 0.929230 0.000000 0.000000 0.000000
13 H -3.075196 5.564439 0.462349 0.000000 0.000000 0.000000
14 H 1.546910 5.528031 -0.149123 0.000000 0.000000 0.000000
15 H -3.094591 -2.589389 0.486250 0.000000 0.000000 0.000000
16 H 5.034846 3.184163 -0.483877 0.000000 0.000000 0.000000
atom: 3 xyz: 3(+) wall time: 7962.8 date: Wed Apr 7 12:14:54 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.74818E-07
Largest S eigenvalue : 8.24420E-06
Time after variat. SCF: 7966.4
Time prior to 1st pass: 7966.5
Total DFT energy = -586.755995569392
One electron energy = -1984.761878694938
Coulomb energy = 876.174292204752
Exchange-Corr. energy = -74.951266944674
Nuclear repulsion energy = 596.782857865468
Numeric. integr. density = 79.999992470238
Total iterative time = 84.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.991290 1.367876 0.839863 0.000097 0.000072 0.000049
2 C -3.423344 1.482212 0.493440 0.000106 0.000011 -0.000582
3 C -2.083230 3.760580 0.326979 -0.000725 0.000070 0.001164
4 C 0.522497 3.739516 -0.037583 0.000000 0.000000 0.000000
5 C 1.881177 1.473847 -0.256450 0.000000 0.000000 0.000000
6 C 0.496433 -0.798033 -0.076111 0.000000 0.000000 0.000000
7 C -2.112130 -0.791354 0.318969 0.000000 0.000000 0.000000
8 N 1.729480 -3.288376 -0.280663 0.000000 0.000000 0.000000
9 O 3.711923 -3.425068 -1.501989 0.000000 0.000000 0.000000
10 O 0.663866 -5.093399 0.763348 0.000000 0.000000 0.000000
11 O 4.436840 1.448876 -0.557628 0.000000 0.000000 0.000000
12 H -6.659212 3.073719 0.929230 0.000000 0.000000 0.000000
13 H -3.075196 5.564439 0.462349 0.000000 0.000000 0.000000
14 H 1.546910 5.528031 -0.149123 0.000000 0.000000 0.000000
15 H -3.094591 -2.589389 0.486250 0.000000 0.000000 0.000000
16 H 5.034846 3.184163 -0.483877 0.000000 0.000000 0.000000
atom: 3 xyz: 3(-) wall time: 8113.7 date: Wed Apr 7 12:17:25 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.77208E-07
Largest S eigenvalue : 8.23712E-06
Time after variat. SCF: 8117.3
Time prior to 1st pass: 8117.3
Total DFT energy = -586.755994925070
One electron energy = -1984.784993804782
Coulomb energy = 876.186064329333
Exchange-Corr. energy = -74.951467040165
Nuclear repulsion energy = 596.794401590544
Numeric. integr. density = 79.999992523548
Total iterative time = 84.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.991290 1.367876 0.839863 -0.000025 -0.000034 -0.000057
2 C -3.423344 1.482212 0.493440 -0.000139 -0.000078 0.000610
3 C -2.083230 3.760580 0.306979 0.000769 -0.000057 -0.001226
4 C 0.522497 3.739516 -0.037583 0.000000 0.000000 0.000000
5 C 1.881177 1.473847 -0.256450 0.000000 0.000000 0.000000
6 C 0.496433 -0.798033 -0.076111 0.000000 0.000000 0.000000
7 C -2.112130 -0.791354 0.318969 0.000000 0.000000 0.000000
8 N 1.729480 -3.288376 -0.280663 0.000000 0.000000 0.000000
9 O 3.711923 -3.425068 -1.501989 0.000000 0.000000 0.000000
10 O 0.663866 -5.093399 0.763348 0.000000 0.000000 0.000000
11 O 4.436840 1.448876 -0.557628 0.000000 0.000000 0.000000
12 H -6.659212 3.073719 0.929230 0.000000 0.000000 0.000000
13 H -3.075196 5.564439 0.462349 0.000000 0.000000 0.000000
14 H 1.546910 5.528031 -0.149123 0.000000 0.000000 0.000000
15 H -3.094591 -2.589389 0.486250 0.000000 0.000000 0.000000
16 H 5.034846 3.184163 -0.483877 0.000000 0.000000 0.000000
atom: 4 xyz: 1(+) wall time: 8264.9 date: Wed Apr 7 12:19:56 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.75423E-07
Largest S eigenvalue : 8.24281E-06
Time after variat. SCF: 8268.4
Time prior to 1st pass: 8268.5
Total DFT energy = -586.755968047829
One electron energy = -1984.719030342481
Coulomb energy = 876.151551663739
Exchange-Corr. energy = -74.950901208724
Nuclear repulsion energy = 596.762411839636
Numeric. integr. density = 79.999992593690
Total iterative time = 140.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.991290 1.367876 0.839863 0.000043 0.000077 0.000003
2 C -3.423344 1.482212 0.493440 -0.000258 -0.000708 0.000053
3 C -2.083230 3.760580 0.316979 -0.003284 0.000280 0.000356
4 C 0.532497 3.739516 -0.037583 0.006616 0.000318 -0.000739
5 C 1.881177 1.473847 -0.256450 0.000000 0.000000 0.000000
6 C 0.496433 -0.798033 -0.076111 0.000000 0.000000 0.000000
7 C -2.112130 -0.791354 0.318969 0.000000 0.000000 0.000000
8 N 1.729480 -3.288376 -0.280663 0.000000 0.000000 0.000000
9 O 3.711923 -3.425068 -1.501989 0.000000 0.000000 0.000000
10 O 0.663866 -5.093399 0.763348 0.000000 0.000000 0.000000
11 O 4.436840 1.448876 -0.557628 0.000000 0.000000 0.000000
12 H -6.659212 3.073719 0.929230 0.000000 0.000000 0.000000
13 H -3.075196 5.564439 0.462349 0.000000 0.000000 0.000000
14 H 1.546910 5.528031 -0.149123 0.000000 0.000000 0.000000
15 H -3.094591 -2.589389 0.486250 0.000000 0.000000 0.000000
16 H 5.034846 3.184163 -0.483877 0.000000 0.000000 0.000000
atom: 4 xyz: 1(-) wall time: 8482.9 date: Wed Apr 7 12:23:34 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.71961E-07
Largest S eigenvalue : 8.22292E-06
Time after variat. SCF: 8486.5
Time prior to 1st pass: 8486.6
Total DFT energy = -586.755967946958
One electron energy = -1984.829722253922
Coulomb energy = 876.209741605860
Exchange-Corr. energy = -74.951891180398
Nuclear repulsion energy = 596.815903881502
Numeric. integr. density = 79.999992386524
Total iterative time = 142.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.991290 1.367876 0.839863 0.000031 -0.000043 -0.000011
2 C -3.423344 1.482212 0.493440 0.000235 0.000656 -0.000028
3 C -2.083230 3.760580 0.316979 0.003440 -0.000265 -0.000436
4 C 0.512497 3.739516 -0.037583 -0.006773 -0.000263 0.000754
5 C 1.881177 1.473847 -0.256450 0.000000 0.000000 0.000000
6 C 0.496433 -0.798033 -0.076111 0.000000 0.000000 0.000000
7 C -2.112130 -0.791354 0.318969 0.000000 0.000000 0.000000
8 N 1.729480 -3.288376 -0.280663 0.000000 0.000000 0.000000
9 O 3.711923 -3.425068 -1.501989 0.000000 0.000000 0.000000
10 O 0.663866 -5.093399 0.763348 0.000000 0.000000 0.000000
11 O 4.436840 1.448876 -0.557628 0.000000 0.000000 0.000000
12 H -6.659212 3.073719 0.929230 0.000000 0.000000 0.000000
13 H -3.075196 5.564439 0.462349 0.000000 0.000000 0.000000
14 H 1.546910 5.528031 -0.149123 0.000000 0.000000 0.000000
15 H -3.094591 -2.589389 0.486250 0.000000 0.000000 0.000000
16 H 5.034846 3.184163 -0.483877 0.000000 0.000000 0.000000
atom: 4 xyz: 2(+) wall time: 8704.6 date: Wed Apr 7 12:27:16 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.74713E-07
Largest S eigenvalue : 8.23353E-06
Time after variat. SCF: 8708.2
Time prior to 1st pass: 8708.2
Total DFT energy = -586.755968172168
One electron energy = -1984.566894363604
Coulomb energy = 876.076455253925
Exchange-Corr. energy = -74.950556040930
Nuclear repulsion energy = 596.685026978441
Numeric. integr. density = 79.999992478980
Total iterative time = 143.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.991290 1.367876 0.839863 0.000010 -0.000057 0.000001
2 C -3.423344 1.482212 0.493440 -0.000306 0.000280 0.000051
3 C -2.083230 3.760580 0.316979 -0.000204 -0.001087 -0.000008
4 C 0.522497 3.749516 -0.037583 0.000314 0.006600 0.000028
5 C 1.881177 1.473847 -0.256450 0.000000 0.000000 0.000000
6 C 0.496433 -0.798033 -0.076111 0.000000 0.000000 0.000000
7 C -2.112130 -0.791354 0.318969 0.000000 0.000000 0.000000
8 N 1.729480 -3.288376 -0.280663 0.000000 0.000000 0.000000
9 O 3.711923 -3.425068 -1.501989 0.000000 0.000000 0.000000
10 O 0.663866 -5.093399 0.763348 0.000000 0.000000 0.000000
11 O 4.436840 1.448876 -0.557628 0.000000 0.000000 0.000000
12 H -6.659212 3.073719 0.929230 0.000000 0.000000 0.000000
13 H -3.075196 5.564439 0.462349 0.000000 0.000000 0.000000
14 H 1.546910 5.528031 -0.149123 0.000000 0.000000 0.000000
15 H -3.094591 -2.589389 0.486250 0.000000 0.000000 0.000000
16 H 5.034846 3.184163 -0.483877 0.000000 0.000000 0.000000
atom: 4 xyz: 2(-) wall time: 8927.9 date: Wed Apr 7 12:30:59 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.72743E-07
Largest S eigenvalue : 8.23520E-06
Time after variat. SCF: 8931.6
Time prior to 1st pass: 8931.7
Total DFT energy = -586.755968793186
One electron energy = -1984.981433892755
Coulomb energy = 876.284582855812
Exchange-Corr. energy = -74.952224480544
Nuclear repulsion energy = 596.893106724302
Numeric. integr. density = 79.999992488694
Total iterative time = 142.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.991290 1.367876 0.839863 0.000064 0.000093 -0.000010
2 C -3.423344 1.482212 0.493440 0.000277 -0.000342 -0.000025
3 C -2.083230 3.760580 0.316979 0.000230 0.001105 -0.000051
4 C 0.522497 3.729516 -0.037583 -0.000247 -0.006544 -0.000043
5 C 1.881177 1.473847 -0.256450 0.000000 0.000000 0.000000
6 C 0.496433 -0.798033 -0.076111 0.000000 0.000000 0.000000
7 C -2.112130 -0.791354 0.318969 0.000000 0.000000 0.000000
8 N 1.729480 -3.288376 -0.280663 0.000000 0.000000 0.000000
9 O 3.711923 -3.425068 -1.501989 0.000000 0.000000 0.000000
10 O 0.663866 -5.093399 0.763348 0.000000 0.000000 0.000000
11 O 4.436840 1.448876 -0.557628 0.000000 0.000000 0.000000
12 H -6.659212 3.073719 0.929230 0.000000 0.000000 0.000000
13 H -3.075196 5.564439 0.462349 0.000000 0.000000 0.000000
14 H 1.546910 5.528031 -0.149123 0.000000 0.000000 0.000000
15 H -3.094591 -2.589389 0.486250 0.000000 0.000000 0.000000
16 H 5.034846 3.184163 -0.483877 0.000000 0.000000 0.000000
atom: 4 xyz: 3(+) wall time: 9150.7 date: Wed Apr 7 12:34:42 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.80939E-07
Largest S eigenvalue : 8.22705E-06
Time after variat. SCF: 9154.4
Time prior to 1st pass: 9154.5
Total DFT energy = -586.755995498925
One electron energy = -1984.778262320736
Coulomb energy = 876.182322678074
Exchange-Corr. energy = -74.951332293368
Nuclear repulsion energy = 596.791276437104
Numeric. integr. density = 79.999992855178
Total iterative time = 82.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.991290 1.367876 0.839863 0.000054 0.000016 0.000055
2 C -3.423344 1.482212 0.493440 0.000026 0.000082 0.000040
3 C -2.083230 3.760580 0.316979 0.000384 -0.000045 -0.000542
4 C 0.522497 3.739516 -0.027583 -0.000779 0.000077 0.001161
5 C 1.881177 1.473847 -0.256450 0.000000 0.000000 0.000000
6 C 0.496433 -0.798033 -0.076111 0.000000 0.000000 0.000000
7 C -2.112130 -0.791354 0.318969 0.000000 0.000000 0.000000
8 N 1.729480 -3.288376 -0.280663 0.000000 0.000000 0.000000
9 O 3.711923 -3.425068 -1.501989 0.000000 0.000000 0.000000
10 O 0.663866 -5.093399 0.763348 0.000000 0.000000 0.000000
11 O 4.436840 1.448876 -0.557628 0.000000 0.000000 0.000000
12 H -6.659212 3.073719 0.929230 0.000000 0.000000 0.000000
13 H -3.075196 5.564439 0.462349 0.000000 0.000000 0.000000
14 H 1.546910 5.528031 -0.149123 0.000000 0.000000 0.000000
15 H -3.094591 -2.589389 0.486250 0.000000 0.000000 0.000000
16 H 5.034846 3.184163 -0.483877 0.000000 0.000000 0.000000
atom: 4 xyz: 3(-) wall time: 9310.8 date: Wed Apr 7 12:37:22 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.70908E-07
Largest S eigenvalue : 8.24406E-06
Time after variat. SCF: 9314.3
Time prior to 1st pass: 9314.4
Total DFT energy = -586.755995530312
One electron energy = -1984.768583502264
Coulomb energy = 876.178015176211
Exchange-Corr. energy = -74.951401432307
Nuclear repulsion energy = 596.785974228048
Numeric. integr. density = 79.999992142003
Total iterative time = 86.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.991290 1.367876 0.839863 0.000018 0.000021 -0.000063
2 C -3.423344 1.482212 0.493440 -0.000057 -0.000142 -0.000014
3 C -2.083230 3.760580 0.316979 -0.000351 0.000064 0.000485
4 C 0.522497 3.739516 -0.047583 0.000730 -0.000018 -0.001160
5 C 1.881177 1.473847 -0.256450 0.000000 0.000000 0.000000
6 C 0.496433 -0.798033 -0.076111 0.000000 0.000000 0.000000
7 C -2.112130 -0.791354 0.318969 0.000000 0.000000 0.000000
8 N 1.729480 -3.288376 -0.280663 0.000000 0.000000 0.000000
9 O 3.711923 -3.425068 -1.501989 0.000000 0.000000 0.000000
10 O 0.663866 -5.093399 0.763348 0.000000 0.000000 0.000000
11 O 4.436840 1.448876 -0.557628 0.000000 0.000000 0.000000
12 H -6.659212 3.073719 0.929230 0.000000 0.000000 0.000000
13 H -3.075196 5.564439 0.462349 0.000000 0.000000 0.000000
14 H 1.546910 5.528031 -0.149123 0.000000 0.000000 0.000000
15 H -3.094591 -2.589389 0.486250 0.000000 0.000000 0.000000
16 H 5.034846 3.184163 -0.483877 0.000000 0.000000 0.000000
atom: 5 xyz: 1(+) wall time: 9477.1 date: Wed Apr 7 12:40:08 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.78959E-07
Largest S eigenvalue : 8.27162E-06
Time after variat. SCF: 9480.8
Time prior to 1st pass: 9480.9
Total DFT energy = -586.755968567579
One electron energy = -1984.721719915784
Coulomb energy = 876.153458471909
Exchange-Corr. energy = -74.951359447094
Nuclear repulsion energy = 596.763652323390
Numeric. integr. density = 79.999993668585
Total iterative time = 143.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.991290 1.367876 0.839863 0.000065 0.000009 -0.000009
2 C -3.423344 1.482212 0.493440 -0.000019 0.000016 0.000008
3 C -2.083230 3.760580 0.316979 -0.000222 0.000286 0.000007
4 C 0.522497 3.739516 -0.037583 -0.001527 0.001046 0.000128
5 C 1.891177 1.473847 -0.256450 0.006602 0.000147 -0.000664
6 C 0.496433 -0.798033 -0.076111 0.000000 0.000000 0.000000
7 C -2.112130 -0.791354 0.318969 0.000000 0.000000 0.000000
8 N 1.729480 -3.288376 -0.280663 0.000000 0.000000 0.000000
9 O 3.711923 -3.425068 -1.501989 0.000000 0.000000 0.000000
10 O 0.663866 -5.093399 0.763348 0.000000 0.000000 0.000000
11 O 4.436840 1.448876 -0.557628 0.000000 0.000000 0.000000
12 H -6.659212 3.073719 0.929230 0.000000 0.000000 0.000000
13 H -3.075196 5.564439 0.462349 0.000000 0.000000 0.000000
14 H 1.546910 5.528031 -0.149123 0.000000 0.000000 0.000000
15 H -3.094591 -2.589389 0.486250 0.000000 0.000000 0.000000
16 H 5.034846 3.184163 -0.483877 0.000000 0.000000 0.000000
atom: 5 xyz: 1(-) wall time: 9702.1 date: Wed Apr 7 12:43:53 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.68525E-07
Largest S eigenvalue : 8.19946E-06
Time after variat. SCF: 9705.7
Time prior to 1st pass: 9705.7
Total DFT energy = -586.755968113649
One electron energy = -1984.827261021896
Coulomb energy = 876.207917139037
Exchange-Corr. energy = -74.951440164083
Nuclear repulsion energy = 596.814815933294
Numeric. integr. density = 79.999991268847
Total iterative time = 137.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.991290 1.367876 0.839863 0.000011 0.000027 -0.000000
2 C -3.423344 1.482212 0.493440 -0.000012 -0.000073 0.000018
3 C -2.083230 3.760580 0.316979 0.000265 -0.000271 -0.000069
4 C 0.522497 3.739516 -0.037583 0.001489 -0.001006 -0.000130
5 C 1.871177 1.473847 -0.256450 -0.006497 -0.000203 0.000621
6 C 0.496433 -0.798033 -0.076111 0.000000 0.000000 0.000000
7 C -2.112130 -0.791354 0.318969 0.000000 0.000000 0.000000
8 N 1.729480 -3.288376 -0.280663 0.000000 0.000000 0.000000
9 O 3.711923 -3.425068 -1.501989 0.000000 0.000000 0.000000
10 O 0.663866 -5.093399 0.763348 0.000000 0.000000 0.000000
11 O 4.436840 1.448876 -0.557628 0.000000 0.000000 0.000000
12 H -6.659212 3.073719 0.929230 0.000000 0.000000 0.000000
13 H -3.075196 5.564439 0.462349 0.000000 0.000000 0.000000
14 H 1.546910 5.528031 -0.149123 0.000000 0.000000 0.000000
15 H -3.094591 -2.589389 0.486250 0.000000 0.000000 0.000000
16 H 5.034846 3.184163 -0.483877 0.000000 0.000000 0.000000
atom: 5 xyz: 2(+) wall time: 9922.4 date: Wed Apr 7 12:47:33 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.73631E-07
Largest S eigenvalue : 8.27515E-06
Time after variat. SCF: 9926.0
Time prior to 1st pass: 9926.1
Total DFT energy = -586.755969633904
One electron energy = -1984.698613137021
Coulomb energy = 876.142857627928
Exchange-Corr. energy = -74.951460083912
Nuclear repulsion energy = 596.751245959100
Numeric. integr. density = 79.999989275906
Total iterative time = 135.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.991290 1.367876 0.839863 0.000037 0.000075 -0.000004
2 C -3.423344 1.482212 0.493440 -0.000014 -0.000708 0.000015
3 C -2.083230 3.760580 0.316979 0.000679 0.000296 -0.000118
4 C 0.522497 3.739516 -0.037583 0.000380 -0.002581 -0.000092
5 C 1.881177 1.483847 -0.256450 0.000114 0.006387 0.000068
6 C 0.496433 -0.798033 -0.076111 0.000000 0.000000 0.000000
7 C -2.112130 -0.791354 0.318969 0.000000 0.000000 0.000000
8 N 1.729480 -3.288376 -0.280663 0.000000 0.000000 0.000000
9 O 3.711923 -3.425068 -1.501989 0.000000 0.000000 0.000000
10 O 0.663866 -5.093399 0.763348 0.000000 0.000000 0.000000
11 O 4.436840 1.448876 -0.557628 0.000000 0.000000 0.000000
12 H -6.659212 3.073719 0.929230 0.000000 0.000000 0.000000
13 H -3.075196 5.564439 0.462349 0.000000 0.000000 0.000000
14 H 1.546910 5.528031 -0.149123 0.000000 0.000000 0.000000
15 H -3.094591 -2.589389 0.486250 0.000000 0.000000 0.000000
16 H 5.034846 3.184163 -0.483877 0.000000 0.000000 0.000000
atom: 5 xyz: 2(-) wall time: 10142.5 date: Wed Apr 7 12:51:14 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.73603E-07
Largest S eigenvalue : 8.19450E-06
Time after variat. SCF: 10146.0
Time prior to 1st pass: 10146.1
Total DFT energy = -586.755968964712
One electron energy = -1984.849937860034
Coulomb energy = 876.218361908817
Exchange-Corr. energy = -74.951332133200
Nuclear repulsion energy = 596.826939119705
Numeric. integr. density = 79.999995486218
Total iterative time = 139.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.991290 1.367876 0.839863 0.000039 -0.000038 -0.000005
2 C -3.423344 1.482212 0.493440 -0.000018 0.000649 0.000011
3 C -2.083230 3.760580 0.316979 -0.000640 -0.000278 0.000057
4 C 0.522497 3.739516 -0.037583 -0.000379 0.002578 0.000084
5 C 1.881177 1.463847 -0.256450 -0.000209 -0.006454 -0.000086
6 C 0.496433 -0.798033 -0.076111 0.000000 0.000000 0.000000
7 C -2.112130 -0.791354 0.318969 0.000000 0.000000 0.000000
8 N 1.729480 -3.288376 -0.280663 0.000000 0.000000 0.000000
9 O 3.711923 -3.425068 -1.501989 0.000000 0.000000 0.000000
10 O 0.663866 -5.093399 0.763348 0.000000 0.000000 0.000000
11 O 4.436840 1.448876 -0.557628 0.000000 0.000000 0.000000
12 H -6.659212 3.073719 0.929230 0.000000 0.000000 0.000000
13 H -3.075196 5.564439 0.462349 0.000000 0.000000 0.000000
14 H 1.546910 5.528031 -0.149123 0.000000 0.000000 0.000000
15 H -3.094591 -2.589389 0.486250 0.000000 0.000000 0.000000
16 H 5.034846 3.184163 -0.483877 0.000000 0.000000 0.000000
atom: 5 xyz: 3(+) wall time: 10368.2 date: Wed Apr 7 12:54:59 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.67349E-07
Largest S eigenvalue : 8.22709E-06
Time after variat. SCF: 10371.7
Time prior to 1st pass: 10371.8
Total DFT energy = -586.755993532435
One electron energy = -1984.780012543526
Coulomb energy = 876.183316751362
Exchange-Corr. energy = -74.951867368030
Nuclear repulsion energy = 596.792569627758
Numeric. integr. density = 79.999992413954
Total iterative time = 83.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.991290 1.367876 0.839863 0.000028 0.000018 -0.000015
2 C -3.423344 1.482212 0.493440 -0.000013 -0.000038 -0.000007
3 C -2.083230 3.760580 0.316979 0.000065 -0.000023 -0.000020
4 C 0.522497 3.739516 -0.037583 0.000106 -0.000139 -0.000615
5 C 1.881177 1.473847 -0.246450 -0.000645 0.000039 0.001431
6 C 0.496433 -0.798033 -0.076111 0.000000 0.000000 0.000000
7 C -2.112130 -0.791354 0.318969 0.000000 0.000000 0.000000
8 N 1.729480 -3.288376 -0.280663 0.000000 0.000000 0.000000
9 O 3.711923 -3.425068 -1.501989 0.000000 0.000000 0.000000
10 O 0.663866 -5.093399 0.763348 0.000000 0.000000 0.000000
11 O 4.436840 1.448876 -0.557628 0.000000 0.000000 0.000000
12 H -6.659212 3.073719 0.929230 0.000000 0.000000 0.000000
13 H -3.075196 5.564439 0.462349 0.000000 0.000000 0.000000
14 H 1.546910 5.528031 -0.149123 0.000000 0.000000 0.000000
15 H -3.094591 -2.589389 0.486250 0.000000 0.000000 0.000000
16 H 5.034846 3.184163 -0.483877 0.000000 0.000000 0.000000
atom: 5 xyz: 3(-) wall time: 10532.7 date: Wed Apr 7 12:57:44 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.83083E-07
Largest S eigenvalue : 8.24420E-06
Time after variat. SCF: 10536.3
Time prior to 1st pass: 10536.4
Total DFT energy = -586.755993299005
One electron energy = -1984.766437547997
Coulomb energy = 876.176859223264
Exchange-Corr. energy = -74.950892104813
Nuclear repulsion energy = 596.784477130542
Numeric. integr. density = 79.999992567400
Total iterative time = 85.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.991290 1.367876 0.839863 0.000043 0.000018 0.000007
2 C -3.423344 1.482212 0.493440 -0.000016 -0.000022 0.000033
3 C -2.083230 3.760580 0.316979 -0.000024 0.000041 -0.000040
4 C 0.522497 3.739516 -0.037583 -0.000155 0.000208 0.000616
5 C 1.881177 1.473847 -0.266450 0.000650 -0.000101 -0.001464
6 C 0.496433 -0.798033 -0.076111 0.000000 0.000000 0.000000
7 C -2.112130 -0.791354 0.318969 0.000000 0.000000 0.000000
8 N 1.729480 -3.288376 -0.280663 0.000000 0.000000 0.000000
9 O 3.711923 -3.425068 -1.501989 0.000000 0.000000 0.000000
10 O 0.663866 -5.093399 0.763348 0.000000 0.000000 0.000000
11 O 4.436840 1.448876 -0.557628 0.000000 0.000000 0.000000
12 H -6.659212 3.073719 0.929230 0.000000 0.000000 0.000000
13 H -3.075196 5.564439 0.462349 0.000000 0.000000 0.000000
14 H 1.546910 5.528031 -0.149123 0.000000 0.000000 0.000000
15 H -3.094591 -2.589389 0.486250 0.000000 0.000000 0.000000
16 H 5.034846 3.184163 -0.483877 0.000000 0.000000 0.000000
atom: 6 xyz: 1(+) wall time: 10700.2 date: Wed Apr 7 13:00:31 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.74345E-07
Largest S eigenvalue : 8.30148E-06
Time after variat. SCF: 10703.7
Time prior to 1st pass: 10703.8
Total DFT energy = -586.755968785219
One electron energy = -1984.781762120392
Coulomb energy = 876.183189980806
Exchange-Corr. energy = -74.951067916387
Nuclear repulsion energy = 596.793671270755
Numeric. integr. density = 79.999991229796
Total iterative time = 167.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.991290 1.367876 0.839863 0.000037 -0.000041 -0.000001
2 C -3.423344 1.482212 0.493440 -0.000243 0.000640 0.000069
3 C -2.083230 3.760580 0.316979 -0.000342 -0.000194 0.000014
4 C 0.522497 3.739516 -0.037583 0.000425 -0.000142 -0.000047
5 C 1.881177 1.473847 -0.256450 -0.001569 -0.000530 0.000114
6 C 0.506433 -0.798033 -0.076111 0.006435 0.000712 -0.000928
7 C -2.112130 -0.791354 0.318969 0.000000 0.000000 0.000000
8 N 1.729480 -3.288376 -0.280663 0.000000 0.000000 0.000000
9 O 3.711923 -3.425068 -1.501989 0.000000 0.000000 0.000000
10 O 0.663866 -5.093399 0.763348 0.000000 0.000000 0.000000
11 O 4.436840 1.448876 -0.557628 0.000000 0.000000 0.000000
12 H -6.659212 3.073719 0.929230 0.000000 0.000000 0.000000
13 H -3.075196 5.564439 0.462349 0.000000 0.000000 0.000000
14 H 1.546910 5.528031 -0.149123 0.000000 0.000000 0.000000
15 H -3.094591 -2.589389 0.486250 0.000000 0.000000 0.000000
16 H 5.034846 3.184163 -0.483877 0.000000 0.000000 0.000000
atom: 6 xyz: 1(-) wall time: 10955.2 date: Wed Apr 7 13:04:46 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.72833E-07
Largest S eigenvalue : 8.17379E-06
Time after variat. SCF: 10958.8
Time prior to 1st pass: 10958.9
Total DFT energy = -586.755970180781
One electron energy = -1984.766872222940
Coulomb energy = 876.178061212440
Exchange-Corr. energy = -74.951727957226
Nuclear repulsion energy = 596.784568786945
Numeric. integr. density = 79.999993760542
Total iterative time = 168.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.991290 1.367876 0.839863 0.000038 0.000078 -0.000008
2 C -3.423344 1.482212 0.493440 0.000215 -0.000704 -0.000044
3 C -2.083230 3.760580 0.316979 0.000381 0.000215 -0.000075
4 C 0.522497 3.739516 -0.037583 -0.000472 0.000207 0.000048
5 C 1.881177 1.473847 -0.256450 0.001565 0.000443 -0.000145
6 C 0.486433 -0.798033 -0.076111 -0.006391 -0.000745 0.000905
7 C -2.112130 -0.791354 0.318969 0.000000 0.000000 0.000000
8 N 1.729480 -3.288376 -0.280663 0.000000 0.000000 0.000000
9 O 3.711923 -3.425068 -1.501989 0.000000 0.000000 0.000000
10 O 0.663866 -5.093399 0.763348 0.000000 0.000000 0.000000
11 O 4.436840 1.448876 -0.557628 0.000000 0.000000 0.000000
12 H -6.659212 3.073719 0.929230 0.000000 0.000000 0.000000
13 H -3.075196 5.564439 0.462349 0.000000 0.000000 0.000000
14 H 1.546910 5.528031 -0.149123 0.000000 0.000000 0.000000
15 H -3.094591 -2.589389 0.486250 0.000000 0.000000 0.000000
16 H 5.034846 3.184163 -0.483877 0.000000 0.000000 0.000000
atom: 6 xyz: 2(+) wall time: 11216.1 date: Wed Apr 7 13:09:07 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.73597E-07
Largest S eigenvalue : 8.23699E-06
Time after variat. SCF: 11219.6
Time prior to 1st pass: 11219.6
Total DFT energy = -586.755974775727
One electron energy = -1984.797390728941
Coulomb energy = 876.194243325927
Exchange-Corr. energy = -74.951719274383
Nuclear repulsion energy = 596.798891901670
Numeric. integr. density = 79.999993529938
Total iterative time = 138.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.991290 1.367876 0.839863 0.000054 -0.000047 -0.000009
2 C -3.423344 1.482212 0.493440 0.000254 0.000168 -0.000019
3 C -2.083230 3.760580 0.316979 -0.000163 -0.000127 -0.000004
4 C 0.522497 3.739516 -0.037583 0.000170 -0.000415 -0.000010
5 C 1.881177 1.473847 -0.256450 -0.000969 -0.002406 0.000056
6 C 0.496433 -0.788033 -0.076111 0.000838 0.005386 -0.000192
7 C -2.112130 -0.791354 0.318969 0.000000 0.000000 0.000000
8 N 1.729480 -3.288376 -0.280663 0.000000 0.000000 0.000000
9 O 3.711923 -3.425068 -1.501989 0.000000 0.000000 0.000000
10 O 0.663866 -5.093399 0.763348 0.000000 0.000000 0.000000
11 O 4.436840 1.448876 -0.557628 0.000000 0.000000 0.000000
12 H -6.659212 3.073719 0.929230 0.000000 0.000000 0.000000
13 H -3.075196 5.564439 0.462349 0.000000 0.000000 0.000000
14 H 1.546910 5.528031 -0.149123 0.000000 0.000000 0.000000
15 H -3.094591 -2.589389 0.486250 0.000000 0.000000 0.000000
16 H 5.034846 3.184163 -0.483877 0.000000 0.000000 0.000000
atom: 6 xyz: 2(-) wall time: 11438.9 date: Wed Apr 7 13:12:50 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.73713E-07
Largest S eigenvalue : 8.23480E-06
Time after variat. SCF: 11442.6
Time prior to 1st pass: 11442.6
Total DFT energy = -586.755974139685
One electron energy = -1984.751518261488
Coulomb energy = 876.167121950326
Exchange-Corr. energy = -74.951074204243
Nuclear repulsion energy = 596.779496375720
Numeric. integr. density = 79.999991448238
Total iterative time = 135.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.991290 1.367876 0.839863 0.000020 0.000083 -0.000000
2 C -3.423344 1.482212 0.493440 -0.000283 -0.000223 0.000045
3 C -2.083230 3.760580 0.316979 0.000200 0.000147 -0.000056
4 C 0.522497 3.739516 -0.037583 -0.000213 0.000472 0.000009
5 C 1.881177 1.473847 -0.256450 0.000929 0.002285 -0.000081
6 C 0.496433 -0.808033 -0.076111 -0.000615 -0.005424 0.000143
7 C -2.112130 -0.791354 0.318969 0.000000 0.000000 0.000000
8 N 1.729480 -3.288376 -0.280663 0.000000 0.000000 0.000000
9 O 3.711923 -3.425068 -1.501989 0.000000 0.000000 0.000000
10 O 0.663866 -5.093399 0.763348 0.000000 0.000000 0.000000
11 O 4.436840 1.448876 -0.557628 0.000000 0.000000 0.000000
12 H -6.659212 3.073719 0.929230 0.000000 0.000000 0.000000
13 H -3.075196 5.564439 0.462349 0.000000 0.000000 0.000000
14 H 1.546910 5.528031 -0.149123 0.000000 0.000000 0.000000
15 H -3.094591 -2.589389 0.486250 0.000000 0.000000 0.000000
16 H 5.034846 3.184163 -0.483877 0.000000 0.000000 0.000000
atom: 6 xyz: 3(+) wall time: 11661.5 date: Wed Apr 7 13:16:33 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.77278E-07
Largest S eigenvalue : 8.23819E-06
Time after variat. SCF: 11665.3
Time prior to 1st pass: 11665.3
Total DFT energy = -586.755994581429
One electron energy = -1984.772899892249
Coulomb energy = 876.180008027978
Exchange-Corr. energy = -74.951443497225
Nuclear repulsion energy = 596.788340780067
Numeric. integr. density = 79.999991951910
Total iterative time = 139.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.991290 1.367876 0.839863 0.000036 0.000032 0.000031
2 C -3.423344 1.482212 0.493440 0.000015 -0.000152 0.000012
3 C -2.083230 3.760580 0.316979 0.000086 0.000046 -0.000048
4 C 0.522497 3.739516 -0.037583 -0.000094 0.000058 0.000068
5 C 1.881177 1.473847 -0.256450 0.000166 -0.000003 -0.000615
6 C 0.496433 -0.798033 -0.066111 -0.000846 -0.000192 0.001413
7 C -2.112130 -0.791354 0.318969 0.000000 0.000000 0.000000
8 N 1.729480 -3.288376 -0.280663 0.000000 0.000000 0.000000
9 O 3.711923 -3.425068 -1.501989 0.000000 0.000000 0.000000
10 O 0.663866 -5.093399 0.763348 0.000000 0.000000 0.000000
11 O 4.436840 1.448876 -0.557628 0.000000 0.000000 0.000000
12 H -6.659212 3.073719 0.929230 0.000000 0.000000 0.000000
13 H -3.075196 5.564439 0.462349 0.000000 0.000000 0.000000
14 H 1.546910 5.528031 -0.149123 0.000000 0.000000 0.000000
15 H -3.094591 -2.589389 0.486250 0.000000 0.000000 0.000000
16 H 5.034846 3.184163 -0.483877 0.000000 0.000000 0.000000
atom: 6 xyz: 3(-) wall time: 11888.4 date: Wed Apr 7 13:20:20 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.72156E-07
Largest S eigenvalue : 8.23355E-06
Time after variat. SCF: 11892.0
Time prior to 1st pass: 11892.0
Total DFT energy = -586.755994192992
One electron energy = -1984.773590698947
Coulomb energy = 876.180163739823
Exchange-Corr. energy = -74.951298208892
Nuclear repulsion energy = 596.788730975024
Numeric. integr. density = 79.999993050093
Total iterative time = 139.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.991290 1.367876 0.839863 0.000036 0.000004 -0.000040
2 C -3.423344 1.482212 0.493440 -0.000044 0.000093 0.000015
3 C -2.083230 3.760580 0.316979 -0.000046 -0.000027 -0.000013
4 C 0.522497 3.739516 -0.037583 0.000047 0.000003 -0.000068
5 C 1.881177 1.473847 -0.256450 -0.000159 -0.000055 0.000580
6 C 0.496433 -0.798033 -0.086111 0.000987 0.000143 -0.001452
7 C -2.112130 -0.791354 0.318969 0.000000 0.000000 0.000000
8 N 1.729480 -3.288376 -0.280663 0.000000 0.000000 0.000000
9 O 3.711923 -3.425068 -1.501989 0.000000 0.000000 0.000000
10 O 0.663866 -5.093399 0.763348 0.000000 0.000000 0.000000
11 O 4.436840 1.448876 -0.557628 0.000000 0.000000 0.000000
12 H -6.659212 3.073719 0.929230 0.000000 0.000000 0.000000
13 H -3.075196 5.564439 0.462349 0.000000 0.000000 0.000000
14 H 1.546910 5.528031 -0.149123 0.000000 0.000000 0.000000
15 H -3.094591 -2.589389 0.486250 0.000000 0.000000 0.000000
16 H 5.034846 3.184163 -0.483877 0.000000 0.000000 0.000000
atom: 7 xyz: 1(+) wall time: 12116.2 date: Wed Apr 7 13:24:07 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.68053E-07
Largest S eigenvalue : 8.12225E-06
Time after variat. SCF: 12119.7
Time prior to 1st pass: 12119.8
Total DFT energy = -586.755969118404
One electron energy = -1984.900768208118
Coulomb energy = 876.243951212049
Exchange-Corr. energy = -74.951865874766
Nuclear repulsion energy = 596.852713752432
Numeric. integr. density = 79.999992076985
Total iterative time = 139.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.991290 1.367876 0.839863 -0.000332 0.000498 0.000055
2 C -3.423344 1.482212 0.493440 -0.001547 0.000480 0.000125
3 C -2.083230 3.760580 0.316979 0.000508 0.000171 -0.000085
4 C 0.522497 3.739516 -0.037583 -0.000397 0.000262 0.000057
5 C 1.881177 1.473847 -0.256450 -0.000195 -0.000646 0.000022
6 C 0.496433 -0.798033 -0.076111 -0.003115 0.000018 0.000390
7 C -2.102130 -0.791354 0.318969 0.006571 0.000171 -0.000762
8 N 1.729480 -3.288376 -0.280663 0.000000 0.000000 0.000000
9 O 3.711923 -3.425068 -1.501989 0.000000 0.000000 0.000000
10 O 0.663866 -5.093399 0.763348 0.000000 0.000000 0.000000
11 O 4.436840 1.448876 -0.557628 0.000000 0.000000 0.000000
12 H -6.659212 3.073719 0.929230 0.000000 0.000000 0.000000
13 H -3.075196 5.564439 0.462349 0.000000 0.000000 0.000000
14 H 1.546910 5.528031 -0.149123 0.000000 0.000000 0.000000
15 H -3.094591 -2.589389 0.486250 0.000000 0.000000 0.000000
16 H 5.034846 3.184163 -0.483877 0.000000 0.000000 0.000000
atom: 7 xyz: 1(-) wall time: 12338.5 date: Wed Apr 7 13:27:50 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.79356E-07
Largest S eigenvalue : 8.35252E-06
Time after variat. SCF: 12342.1
Time prior to 1st pass: 12342.2
Total DFT energy = -586.755967528848
One electron energy = -1984.648067534639
Coulomb energy = 876.117379958838
Exchange-Corr. energy = -74.950928015295
Nuclear repulsion energy = 596.725648062247
Numeric. integr. density = 79.999992904032
Total iterative time = 136.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.991290 1.367876 0.839863 0.000413 -0.000465 -0.000065
2 C -3.423344 1.482212 0.493440 0.001521 -0.000562 -0.000100
3 C -2.083230 3.760580 0.316979 -0.000470 -0.000149 0.000025
4 C 0.522497 3.739516 -0.037583 0.000351 -0.000197 -0.000058
5 C 1.881177 1.473847 -0.256450 0.000201 0.000579 -0.000054
6 C 0.496433 -0.798033 -0.076111 0.003145 -0.000064 -0.000408
7 C -2.122130 -0.791354 0.318969 -0.006670 -0.000068 0.000842
8 N 1.729480 -3.288376 -0.280663 0.000000 0.000000 0.000000
9 O 3.711923 -3.425068 -1.501989 0.000000 0.000000 0.000000
10 O 0.663866 -5.093399 0.763348 0.000000 0.000000 0.000000
11 O 4.436840 1.448876 -0.557628 0.000000 0.000000 0.000000
12 H -6.659212 3.073719 0.929230 0.000000 0.000000 0.000000
13 H -3.075196 5.564439 0.462349 0.000000 0.000000 0.000000
14 H 1.546910 5.528031 -0.149123 0.000000 0.000000 0.000000
15 H -3.094591 -2.589389 0.486250 0.000000 0.000000 0.000000
16 H 5.034846 3.184163 -0.483877 0.000000 0.000000 0.000000
atom: 7 xyz: 2(+) wall time: 12560.7 date: Wed Apr 7 13:31:32 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.63204E-07
Largest S eigenvalue : 8.14952E-06
Time after variat. SCF: 12564.3
Time prior to 1st pass: 12564.4
Total DFT energy = -586.755965399186
One electron energy = -1984.888694263218
Coulomb energy = 876.238004979265
Exchange-Corr. energy = -74.952156819401
Nuclear repulsion energy = 596.846880704167
Numeric. integr. density = 79.999991687710
Total iterative time = 139.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.991290 1.367876 0.839863 0.000171 0.000043 -0.000023
2 C -3.423344 1.482212 0.493440 0.001118 -0.002856 -0.000143
3 C -2.083230 3.760580 0.316979 -0.000154 -0.000488 -0.000007
4 C 0.522497 3.739516 -0.037583 0.000193 -0.000144 -0.000037
5 C 1.881177 1.473847 -0.256450 -0.000271 0.000290 0.000023
6 C 0.496433 -0.798033 -0.076111 -0.000238 -0.001065 0.000059
7 C -2.112130 -0.781354 0.318969 -0.000049 0.007093 -0.000013
8 N 1.729480 -3.288376 -0.280663 0.000000 0.000000 0.000000
9 O 3.711923 -3.425068 -1.501989 0.000000 0.000000 0.000000
10 O 0.663866 -5.093399 0.763348 0.000000 0.000000 0.000000
11 O 4.436840 1.448876 -0.557628 0.000000 0.000000 0.000000
12 H -6.659212 3.073719 0.929230 0.000000 0.000000 0.000000
13 H -3.075196 5.564439 0.462349 0.000000 0.000000 0.000000
14 H 1.546910 5.528031 -0.149123 0.000000 0.000000 0.000000
15 H -3.094591 -2.589389 0.486250 0.000000 0.000000 0.000000
16 H 5.034846 3.184163 -0.483877 0.000000 0.000000 0.000000
atom: 7 xyz: 2(-) wall time: 12786.2 date: Wed Apr 7 13:35:17 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.84284E-07
Largest S eigenvalue : 8.33096E-06
Time after variat. SCF: 12789.8
Time prior to 1st pass: 12789.9
Total DFT energy = -586.755967028908
One electron energy = -1984.659645283441
Coulomb energy = 876.123044517892
Exchange-Corr. energy = -74.950627026881
Nuclear repulsion energy = 596.731260763522
Numeric. integr. density = 79.999993250422
Total iterative time = 135.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.991290 1.367876 0.839863 -0.000094 -0.000006 0.000014
2 C -3.423344 1.482212 0.493440 -0.001095 0.002728 0.000162
3 C -2.083230 3.760580 0.316979 0.000192 0.000501 -0.000054
4 C 0.522497 3.739516 -0.037583 -0.000238 0.000204 0.000037
5 C 1.881177 1.473847 -0.256450 0.000274 -0.000350 -0.000055
6 C 0.496433 -0.798033 -0.076111 0.000391 0.001019 -0.000099
7 C -2.112130 -0.801354 0.318969 -0.000271 -0.006986 0.000125
8 N 1.729480 -3.288376 -0.280663 0.000000 0.000000 0.000000
9 O 3.711923 -3.425068 -1.501989 0.000000 0.000000 0.000000
10 O 0.663866 -5.093399 0.763348 0.000000 0.000000 0.000000
11 O 4.436840 1.448876 -0.557628 0.000000 0.000000 0.000000
12 H -6.659212 3.073719 0.929230 0.000000 0.000000 0.000000
13 H -3.075196 5.564439 0.462349 0.000000 0.000000 0.000000
14 H 1.546910 5.528031 -0.149123 0.000000 0.000000 0.000000
15 H -3.094591 -2.589389 0.486250 0.000000 0.000000 0.000000
16 H 5.034846 3.184163 -0.483877 0.000000 0.000000 0.000000
atom: 7 xyz: 3(+) wall time: 13011.3 date: Wed Apr 7 13:39:02 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.77261E-07
Largest S eigenvalue : 8.23151E-06
Time after variat. SCF: 13014.9
Time prior to 1st pass: 13015.0
Total DFT energy = -586.755994202295
One electron energy = -1984.759490713448
Coulomb energy = 876.174505262363
Exchange-Corr. energy = -74.951130340184
Nuclear repulsion energy = 596.780121588974
Numeric. integr. density = 79.999992254377
Total iterative time = 84.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.991290 1.367876 0.839863 0.000102 -0.000045 0.000047
2 C -3.423344 1.482212 0.493440 0.000107 -0.000075 -0.000617
3 C -2.083230 3.760580 0.316979 -0.000054 -0.000022 0.000048
4 C 0.522497 3.739516 -0.037583 0.000021 0.000000 -0.000015
5 C 1.881177 1.473847 -0.256450 0.000016 0.000051 0.000026
6 C 0.496433 -0.798033 -0.076111 0.000438 0.000005 -0.000562
7 C -2.112130 -0.791354 0.328969 -0.000902 -0.000012 0.001303
8 N 1.729480 -3.288376 -0.280663 0.000000 0.000000 0.000000
9 O 3.711923 -3.425068 -1.501989 0.000000 0.000000 0.000000
10 O 0.663866 -5.093399 0.763348 0.000000 0.000000 0.000000
11 O 4.436840 1.448876 -0.557628 0.000000 0.000000 0.000000
12 H -6.659212 3.073719 0.929230 0.000000 0.000000 0.000000
13 H -3.075196 5.564439 0.462349 0.000000 0.000000 0.000000
14 H 1.546910 5.528031 -0.149123 0.000000 0.000000 0.000000
15 H -3.094591 -2.589389 0.486250 0.000000 0.000000 0.000000
16 H 5.034846 3.184163 -0.483877 0.000000 0.000000 0.000000
atom: 7 xyz: 3(-) wall time: 13178.3 date: Wed Apr 7 13:41:49 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.73809E-07
Largest S eigenvalue : 8.24096E-06
Time after variat. SCF: 13182.0
Time prior to 1st pass: 13182.0
Total DFT energy = -586.755995242543
One electron energy = -1984.787195571368
Coulomb energy = 876.185730929246
Exchange-Corr. energy = -74.951605818125
Nuclear repulsion energy = 596.797075217704
Numeric. integr. density = 79.999992749509
Total iterative time = 81.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.991290 1.367876 0.839863 -0.000029 0.000080 -0.000055
2 C -3.423344 1.482212 0.493440 -0.000136 0.000022 0.000645
3 C -2.083230 3.760580 0.316979 0.000093 0.000039 -0.000109
4 C 0.522497 3.739516 -0.037583 -0.000067 0.000061 0.000014
5 C 1.881177 1.473847 -0.256450 -0.000014 -0.000114 -0.000059
6 C 0.496433 -0.798033 -0.076111 -0.000292 -0.000051 0.000521
7 C -2.112130 -0.791354 0.308969 0.000700 0.000112 -0.001209
8 N 1.729480 -3.288376 -0.280663 0.000000 0.000000 0.000000
9 O 3.711923 -3.425068 -1.501989 0.000000 0.000000 0.000000
10 O 0.663866 -5.093399 0.763348 0.000000 0.000000 0.000000
11 O 4.436840 1.448876 -0.557628 0.000000 0.000000 0.000000
12 H -6.659212 3.073719 0.929230 0.000000 0.000000 0.000000
13 H -3.075196 5.564439 0.462349 0.000000 0.000000 0.000000
14 H 1.546910 5.528031 -0.149123 0.000000 0.000000 0.000000
15 H -3.094591 -2.589389 0.486250 0.000000 0.000000 0.000000
16 H 5.034846 3.184163 -0.483877 0.000000 0.000000 0.000000
atom: 8 xyz: 1(+) wall time: 13346.1 date: Wed Apr 7 13:44:37 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.73083E-07
Largest S eigenvalue : 8.23167E-06
Time after variat. SCF: 13349.7
Time prior to 1st pass: 13349.8
Total DFT energy = -586.755970593557
One electron energy = -1984.757021946868
Coulomb energy = 876.172897223250
Exchange-Corr. energy = -74.952116648859
Nuclear repulsion energy = 596.780270778920
Numeric. integr. density = 79.999992561899
Total iterative time = 173.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.991290 1.367876 0.839863 0.000048 0.000037 -0.000005
2 C -3.423344 1.482212 0.493440 -0.000079 -0.000083 0.000039
3 C -2.083230 3.760580 0.316979 0.000029 0.000005 -0.000035
4 C 0.522497 3.739516 -0.037583 -0.000049 0.000002 0.000026
5 C 1.881177 1.473847 -0.256450 0.000320 -0.000086 -0.000076
6 C 0.496433 -0.798033 -0.076111 -0.000856 -0.000043 -0.000058
7 C -2.112130 -0.791354 0.318969 -0.000332 0.000404 0.000101
8 N 1.739480 -3.288376 -0.280663 0.006303 0.000419 -0.002494
9 O 3.711923 -3.425068 -1.501989 0.000000 0.000000 0.000000
10 O 0.663866 -5.093399 0.763348 0.000000 0.000000 0.000000
11 O 4.436840 1.448876 -0.557628 0.000000 0.000000 0.000000
12 H -6.659212 3.073719 0.929230 0.000000 0.000000 0.000000
13 H -3.075196 5.564439 0.462349 0.000000 0.000000 0.000000
14 H 1.546910 5.528031 -0.149123 0.000000 0.000000 0.000000
15 H -3.094591 -2.589389 0.486250 0.000000 0.000000 0.000000
16 H 5.034846 3.184163 -0.483877 0.000000 0.000000 0.000000
atom: 8 xyz: 1(-) wall time: 13608.1 date: Wed Apr 7 13:48:59 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.74240E-07
Largest S eigenvalue : 8.23739E-06
Time after variat. SCF: 13611.6
Time prior to 1st pass: 13611.7
Total DFT energy = -586.755969152598
One electron energy = -1984.791424552947
Coulomb energy = 876.188226285110
Exchange-Corr. energy = -74.950679957919
Nuclear repulsion energy = 596.797909073158
Numeric. integr. density = 79.999992318928
Total iterative time = 178.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.991290 1.367876 0.839863 0.000026 -0.000000 -0.000004
2 C -3.423344 1.482212 0.493440 0.000047 0.000025 -0.000013
3 C -2.083230 3.760580 0.316979 0.000010 0.000014 -0.000026
4 C 0.522497 3.739516 -0.037583 0.000004 0.000061 -0.000026
5 C 1.881177 1.473847 -0.256450 -0.000314 0.000023 0.000043
6 C 0.496433 -0.798033 -0.076111 0.001004 -0.000015 0.000017
7 C -2.112130 -0.791354 0.318969 0.000126 -0.000312 -0.000006
8 N 1.719480 -3.288376 -0.280663 -0.006376 -0.000406 0.002526
9 O 3.711923 -3.425068 -1.501989 0.000000 0.000000 0.000000
10 O 0.663866 -5.093399 0.763348 0.000000 0.000000 0.000000
11 O 4.436840 1.448876 -0.557628 0.000000 0.000000 0.000000
12 H -6.659212 3.073719 0.929230 0.000000 0.000000 0.000000
13 H -3.075196 5.564439 0.462349 0.000000 0.000000 0.000000
14 H 1.546910 5.528031 -0.149123 0.000000 0.000000 0.000000
15 H -3.094591 -2.589389 0.486250 0.000000 0.000000 0.000000
16 H 5.034846 3.184163 -0.483877 0.000000 0.000000 0.000000
atom: 8 xyz: 2(+) wall time: 13876.6 date: Wed Apr 7 13:53:28 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.73837E-07
Largest S eigenvalue : 8.21438E-06
Time after variat. SCF: 13880.2
Time prior to 1st pass: 13880.3
Total DFT energy = -586.755971648011
One electron energy = -1984.843857972782
Coulomb energy = 876.213422160148
Exchange-Corr. energy = -74.950087090834
Nuclear repulsion energy = 596.824551255457
Numeric. integr. density = 79.999993043219
Total iterative time = 179.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.991290 1.367876 0.839863 -0.000025 0.000011 0.000006
2 C -3.423344 1.482212 0.493440 -0.000008 0.000083 0.000007
3 C -2.083230 3.760580 0.316979 -0.000057 -0.000024 -0.000024
4 C 0.522497 3.739516 -0.037583 -0.000032 -0.000020 -0.000007
5 C 1.881177 1.473847 -0.256450 -0.000018 -0.000371 0.000009
6 C 0.496433 -0.798033 -0.076111 0.000092 -0.001045 -0.000025
7 C -2.112130 -0.791354 0.318969 0.000211 -0.000014 -0.000022
8 N 1.729480 -3.278376 -0.280663 0.000284 0.005948 -0.000921
9 O 3.711923 -3.425068 -1.501989 0.000000 0.000000 0.000000
10 O 0.663866 -5.093399 0.763348 0.000000 0.000000 0.000000
11 O 4.436840 1.448876 -0.557628 0.000000 0.000000 0.000000
12 H -6.659212 3.073719 0.929230 0.000000 0.000000 0.000000
13 H -3.075196 5.564439 0.462349 0.000000 0.000000 0.000000
14 H 1.546910 5.528031 -0.149123 0.000000 0.000000 0.000000
15 H -3.094591 -2.589389 0.486250 0.000000 0.000000 0.000000
16 H 5.034846 3.184163 -0.483877 0.000000 0.000000 0.000000
atom: 8 xyz: 2(-) wall time: 14144.6 date: Wed Apr 7 13:57:56 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.73498E-07
Largest S eigenvalue : 8.25434E-06
Time after variat. SCF: 14148.2
Time prior to 1st pass: 14148.3
Total DFT energy = -586.755971970201
One electron energy = -1984.704769835225
Coulomb energy = 876.147827078840
Exchange-Corr. energy = -74.952704411965
Nuclear repulsion energy = 596.753675198149
Numeric. integr. density = 79.999991791983
Total iterative time = 177.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.991290 1.367876 0.839863 0.000099 0.000025 -0.000014
2 C -3.423344 1.482212 0.493440 -0.000023 -0.000140 0.000019
3 C -2.083230 3.760580 0.316979 0.000096 0.000041 -0.000037
4 C 0.522497 3.739516 -0.037583 -0.000015 0.000082 0.000007
5 C 1.881177 1.473847 -0.256450 0.000024 0.000299 -0.000041
6 C 0.496433 -0.798033 -0.076111 0.000069 0.000953 -0.000015
7 C -2.112130 -0.791354 0.318969 -0.000418 0.000109 0.000118
8 N 1.729480 -3.298376 -0.280663 -0.000539 -0.005941 0.001085
9 O 3.711923 -3.425068 -1.501989 0.000000 0.000000 0.000000
10 O 0.663866 -5.093399 0.763348 0.000000 0.000000 0.000000
11 O 4.436840 1.448876 -0.557628 0.000000 0.000000 0.000000
12 H -6.659212 3.073719 0.929230 0.000000 0.000000 0.000000
13 H -3.075196 5.564439 0.462349 0.000000 0.000000 0.000000
14 H 1.546910 5.528031 -0.149123 0.000000 0.000000 0.000000
15 H -3.094591 -2.589389 0.486250 0.000000 0.000000 0.000000
16 H 5.034846 3.184163 -0.483877 0.000000 0.000000 0.000000
atom: 8 xyz: 3(+) wall time: 14416.3 date: Wed Apr 7 14:02:27 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.73284E-07
Largest S eigenvalue : 8.21773E-06
Time after variat. SCF: 14419.8
Time prior to 1st pass: 14419.9
Total DFT energy = -586.755981806579
One electron energy = -1984.774299273750
Coulomb energy = 876.180463039155
Exchange-Corr. energy = -74.951158879099
Nuclear repulsion energy = 596.789013307114
Numeric. integr. density = 79.999992675222
Total iterative time = 180.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.991290 1.367876 0.839863 0.000037 0.000017 0.000002
2 C -3.423344 1.482212 0.493440 0.000012 -0.000027 0.000084
3 C -2.083230 3.760580 0.316979 0.000016 0.000013 -0.000042
4 C 0.522497 3.739516 -0.037583 -0.000012 0.000032 0.000060
5 C 1.881177 1.473847 -0.256450 -0.000083 -0.000030 -0.000015
6 C 0.496433 -0.798033 -0.076111 0.000016 -0.000048 -0.000706
7 C -2.112130 -0.791354 0.318969 -0.000095 0.000025 0.000024
8 N 1.729480 -3.288376 -0.270663 -0.002578 -0.000997 0.003900
9 O 3.711923 -3.425068 -1.501989 0.000000 0.000000 0.000000
10 O 0.663866 -5.093399 0.763348 0.000000 0.000000 0.000000
11 O 4.436840 1.448876 -0.557628 0.000000 0.000000 0.000000
12 H -6.659212 3.073719 0.929230 0.000000 0.000000 0.000000
13 H -3.075196 5.564439 0.462349 0.000000 0.000000 0.000000
14 H 1.546910 5.528031 -0.149123 0.000000 0.000000 0.000000
15 H -3.094591 -2.589389 0.486250 0.000000 0.000000 0.000000
16 H 5.034846 3.184163 -0.483877 0.000000 0.000000 0.000000
atom: 8 xyz: 3(-) wall time: 14685.2 date: Wed Apr 7 14:06:56 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.74068E-07
Largest S eigenvalue : 8.25123E-06
Time after variat. SCF: 14688.7
Time prior to 1st pass: 14688.7
Total DFT energy = -586.755982763119
One electron energy = -1984.772500283394
Coulomb energy = 876.179830905115
Exchange-Corr. energy = -74.951593841263
Nuclear repulsion energy = 596.788280456423
Numeric. integr. density = 79.999992251910
Total iterative time = 179.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.991290 1.367876 0.839863 0.000037 0.000019 -0.000011
2 C -3.423344 1.482212 0.493440 -0.000042 -0.000033 -0.000058
3 C -2.083230 3.760580 0.316979 0.000023 0.000006 -0.000019
4 C 0.522497 3.739516 -0.037583 -0.000032 0.000032 -0.000060
5 C 1.881177 1.473847 -0.256450 0.000088 -0.000035 -0.000018
6 C 0.496433 -0.798033 -0.076111 0.000124 0.000002 0.000669
7 C -2.112130 -0.791354 0.318969 -0.000113 0.000070 0.000072
8 N 1.729480 -3.288376 -0.290663 0.002437 0.001006 -0.003813
9 O 3.711923 -3.425068 -1.501989 0.000000 0.000000 0.000000
10 O 0.663866 -5.093399 0.763348 0.000000 0.000000 0.000000
11 O 4.436840 1.448876 -0.557628 0.000000 0.000000 0.000000
12 H -6.659212 3.073719 0.929230 0.000000 0.000000 0.000000
13 H -3.075196 5.564439 0.462349 0.000000 0.000000 0.000000
14 H 1.546910 5.528031 -0.149123 0.000000 0.000000 0.000000
15 H -3.094591 -2.589389 0.486250 0.000000 0.000000 0.000000
16 H 5.034846 3.184163 -0.483877 0.000000 0.000000 0.000000
atom: 9 xyz: 1(+) wall time: 14955.7 date: Wed Apr 7 14:11:27 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.73806E-07
Largest S eigenvalue : 8.23496E-06
Time after variat. SCF: 14959.2
Time prior to 1st pass: 14959.2
Total DFT energy = -586.755979045527
One electron energy = -1984.456129414588
Coulomb energy = 876.021043627462
Exchange-Corr. energy = -74.947586580860
Nuclear repulsion energy = 596.626693322459
Numeric. integr. density = 79.999993488011
Total iterative time = 179.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.991290 1.367876 0.839863 0.000023 0.000019 -0.000004
2 C -3.423344 1.482212 0.493440 -0.000013 0.000017 -0.000005
3 C -2.083230 3.760580 0.316979 -0.000007 -0.000002 -0.000025
4 C 0.522497 3.739516 -0.037583 -0.000007 0.000017 -0.000015
5 C 1.881177 1.473847 -0.256450 -0.000133 -0.000052 0.000009
6 C 0.496433 -0.798033 -0.076111 -0.000293 0.000285 0.000262
7 C -2.112130 -0.791354 0.318969 -0.000067 0.000076 0.000044
8 N 1.729480 -3.288376 -0.280663 -0.003674 0.000351 0.001771
9 O 3.721923 -3.425068 -1.501989 0.004453 -0.000290 -0.002554
10 O 0.663866 -5.093399 0.763348 0.000000 0.000000 0.000000
11 O 4.436840 1.448876 -0.557628 0.000000 0.000000 0.000000
12 H -6.659212 3.073719 0.929230 0.000000 0.000000 0.000000
13 H -3.075196 5.564439 0.462349 0.000000 0.000000 0.000000
14 H 1.546910 5.528031 -0.149123 0.000000 0.000000 0.000000
15 H -3.094591 -2.589389 0.486250 0.000000 0.000000 0.000000
16 H 5.034846 3.184163 -0.483877 0.000000 0.000000 0.000000
atom: 9 xyz: 1(-) wall time: 15227.7 date: Wed Apr 7 14:15:59 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.73515E-07
Largest S eigenvalue : 8.23390E-06
Time after variat. SCF: 15231.2
Time prior to 1st pass: 15231.2
Total DFT energy = -586.755979530659
One electron energy = -1985.092911284403
Coulomb energy = 876.340371058278
Exchange-Corr. energy = -74.955214517730
Nuclear repulsion energy = 596.951775213196
Numeric. integr. density = 79.999991409364
Total iterative time = 169.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.991290 1.367876 0.839863 0.000052 0.000017 -0.000005
2 C -3.423344 1.482212 0.493440 -0.000017 -0.000076 0.000031
3 C -2.083230 3.760580 0.316979 0.000045 0.000020 -0.000036
4 C 0.522497 3.739516 -0.037583 -0.000038 0.000045 0.000015
5 C 1.881177 1.473847 -0.256450 0.000138 -0.000012 -0.000042
6 C 0.496433 -0.798033 -0.076111 0.000436 -0.000334 -0.000303
7 C -2.112130 -0.791354 0.318969 -0.000143 0.000020 0.000052
8 N 1.729480 -3.288376 -0.280663 0.003625 -0.000324 -0.001765
9 O 3.701923 -3.425068 -1.501989 -0.004459 0.000253 0.002585
10 O 0.663866 -5.093399 0.763348 0.000000 0.000000 0.000000
11 O 4.436840 1.448876 -0.557628 0.000000 0.000000 0.000000
12 H -6.659212 3.073719 0.929230 0.000000 0.000000 0.000000
13 H -3.075196 5.564439 0.462349 0.000000 0.000000 0.000000
14 H 1.546910 5.528031 -0.149123 0.000000 0.000000 0.000000
15 H -3.094591 -2.589389 0.486250 0.000000 0.000000 0.000000
16 H 5.034846 3.184163 -0.483877 0.000000 0.000000 0.000000
atom: 9 xyz: 2(+) wall time: 15485.5 date: Wed Apr 7 14:20:17 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.73828E-07
Largest S eigenvalue : 8.24204E-06
Time after variat. SCF: 15489.1
Time prior to 1st pass: 15489.2
Total DFT energy = -586.755996134778
One electron energy = -1984.914122122696
Coulomb energy = 876.250903221581
Exchange-Corr. energy = -74.951693111722
Nuclear repulsion energy = 596.858915878058
Numeric. integr. density = 79.999993781322
Total iterative time = 141.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.991290 1.367876 0.839863 0.000048 0.000011 -0.000005
2 C -3.423344 1.482212 0.493440 -0.000006 -0.000034 0.000018
3 C -2.083230 3.760580 0.316979 0.000037 0.000017 -0.000033
4 C 0.522497 3.739516 -0.037583 -0.000029 0.000036 -0.000000
5 C 1.881177 1.473847 -0.256450 0.000011 -0.000035 -0.000024
6 C 0.496433 -0.798033 -0.076111 0.000430 0.000001 -0.000186
7 C -2.112130 -0.791354 0.318969 -0.000112 -0.000016 0.000043
8 N 1.729480 -3.288376 -0.280663 0.000424 -0.001212 -0.000147
9 O 3.711923 -3.415068 -1.501989 -0.000229 0.001131 -0.000006
10 O 0.663866 -5.093399 0.763348 0.000000 0.000000 0.000000
11 O 4.436840 1.448876 -0.557628 0.000000 0.000000 0.000000
12 H -6.659212 3.073719 0.929230 0.000000 0.000000 0.000000
13 H -3.075196 5.564439 0.462349 0.000000 0.000000 0.000000
14 H 1.546910 5.528031 -0.149123 0.000000 0.000000 0.000000
15 H -3.094591 -2.589389 0.486250 0.000000 0.000000 0.000000
16 H 5.034846 3.184163 -0.483877 0.000000 0.000000 0.000000
atom: 9 xyz: 2(-) wall time: 15710.6 date: Wed Apr 7 14:24:02 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.73491E-07
Largest S eigenvalue : 8.22673E-06
Time after variat. SCF: 15714.3
Time prior to 1st pass: 15714.3
Total DFT energy = -586.755995167119
One electron energy = -1984.633494982304
Coulomb energy = 876.109900060505
Exchange-Corr. energy = -74.951055615839
Nuclear repulsion energy = 596.718655370519
Numeric. integr. density = 79.999991163870
Total iterative time = 145.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.991290 1.367876 0.839863 0.000027 0.000025 -0.000004
2 C -3.423344 1.482212 0.493440 -0.000024 -0.000025 0.000008
3 C -2.083230 3.760580 0.316979 0.000003 0.000001 -0.000028
4 C 0.522497 3.739516 -0.037583 -0.000017 0.000026 0.000000
5 C 1.881177 1.473847 -0.256450 -0.000007 -0.000030 -0.000009
6 C 0.496433 -0.798033 -0.076111 -0.000289 -0.000046 0.000149
7 C -2.112130 -0.791354 0.318969 -0.000098 0.000113 0.000053
8 N 1.729480 -3.288376 -0.280663 -0.000604 0.001253 0.000251
9 O 3.711923 -3.435068 -1.501989 0.000359 -0.001181 -0.000068
10 O 0.663866 -5.093399 0.763348 0.000000 0.000000 0.000000
11 O 4.436840 1.448876 -0.557628 0.000000 0.000000 0.000000
12 H -6.659212 3.073719 0.929230 0.000000 0.000000 0.000000
13 H -3.075196 5.564439 0.462349 0.000000 0.000000 0.000000
14 H 1.546910 5.528031 -0.149123 0.000000 0.000000 0.000000
15 H -3.094591 -2.589389 0.486250 0.000000 0.000000 0.000000
16 H 5.034846 3.184163 -0.483877 0.000000 0.000000 0.000000
atom: 9 xyz: 3(+) wall time: 15946.1 date: Wed Apr 7 14:27:57 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.73681E-07
Largest S eigenvalue : 8.23601E-06
Time after variat. SCF: 15949.6
Time prior to 1st pass: 15949.7
Total DFT energy = -586.755992603007
One electron energy = -1984.969785312303
Coulomb energy = 876.278905029182
Exchange-Corr. energy = -74.953787485912
Nuclear repulsion energy = 596.888675166026
Numeric. integr. density = 79.999992336369
Total iterative time = 177.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.991290 1.367876 0.839863 0.000043 0.000014 -0.000007
2 C -3.423344 1.482212 0.493440 -0.000012 -0.000038 0.000010
3 C -2.083230 3.760580 0.316979 0.000021 0.000010 -0.000029
4 C 0.522497 3.739516 -0.037583 -0.000018 0.000027 -0.000004
5 C 1.881177 1.473847 -0.256450 0.000042 -0.000009 -0.000024
6 C 0.496433 -0.798033 -0.076111 0.000336 -0.000144 0.000030
7 C -2.112130 -0.791354 0.318969 -0.000109 0.000015 0.000075
8 N 1.729480 -3.288376 -0.280663 0.001682 -0.000115 -0.001717
9 O 3.711923 -3.425068 -1.491989 -0.002534 -0.000005 0.001829
10 O 0.663866 -5.093399 0.763348 0.000000 0.000000 0.000000
11 O 4.436840 1.448876 -0.557628 0.000000 0.000000 0.000000
12 H -6.659212 3.073719 0.929230 0.000000 0.000000 0.000000
13 H -3.075196 5.564439 0.462349 0.000000 0.000000 0.000000
14 H 1.546910 5.528031 -0.149123 0.000000 0.000000 0.000000
15 H -3.094591 -2.589389 0.486250 0.000000 0.000000 0.000000
16 H 5.034846 3.184163 -0.483877 0.000000 0.000000 0.000000
atom: 9 xyz: 3(-) wall time: 16211.4 date: Wed Apr 7 14:32:22 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.73639E-07
Largest S eigenvalue : 8.23281E-06
Time after variat. SCF: 16214.9
Time prior to 1st pass: 16215.0
Total DFT energy = -586.755991951284
One electron energy = -1984.577767818441
Coulomb energy = 876.081769445930
Exchange-Corr. energy = -74.948978706156
Nuclear repulsion energy = 596.688985127383
Numeric. integr. density = 79.999992610965
Total iterative time = 179.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.991290 1.367876 0.839863 0.000032 0.000022 -0.000002
2 C -3.423344 1.482212 0.493440 -0.000018 -0.000021 0.000016
3 C -2.083230 3.760580 0.316979 0.000017 0.000007 -0.000032
4 C 0.522497 3.739516 -0.037583 -0.000027 0.000035 0.000004
5 C 1.881177 1.473847 -0.256450 -0.000038 -0.000055 -0.000008
6 C 0.496433 -0.798033 -0.076111 -0.000196 0.000098 -0.000065
7 C -2.112130 -0.791354 0.318969 -0.000100 0.000081 0.000021
8 N 1.729480 -3.288376 -0.280663 -0.001807 0.000151 0.001801
9 O 3.711923 -3.425068 -1.511989 0.002606 -0.000044 -0.001889
10 O 0.663866 -5.093399 0.763348 0.000000 0.000000 0.000000
11 O 4.436840 1.448876 -0.557628 0.000000 0.000000 0.000000
12 H -6.659212 3.073719 0.929230 0.000000 0.000000 0.000000
13 H -3.075196 5.564439 0.462349 0.000000 0.000000 0.000000
14 H 1.546910 5.528031 -0.149123 0.000000 0.000000 0.000000
15 H -3.094591 -2.589389 0.486250 0.000000 0.000000 0.000000
16 H 5.034846 3.184163 -0.483877 0.000000 0.000000 0.000000
atom: 10 xyz: 1(+) wall time: 16472.0 date: Wed Apr 7 14:36:43 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.73806E-07
Largest S eigenvalue : 8.24288E-06
Time after variat. SCF: 16475.6
Time prior to 1st pass: 16475.7
Total DFT energy = -586.755991475141
One electron energy = -1984.881615876745
Coulomb energy = 876.234383629508
Exchange-Corr. energy = -74.953171243890
Nuclear repulsion energy = 596.844412015986
Numeric. integr. density = 79.999991992159
Total iterative time = 142.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.991290 1.367876 0.839863 0.000042 0.000021 -0.000007
2 C -3.423344 1.482212 0.493440 0.000004 -0.000043 0.000012
3 C -2.083230 3.760580 0.316979 0.000034 0.000025 -0.000029
4 C 0.522497 3.739516 -0.037583 -0.000026 0.000046 -0.000003
5 C 1.881177 1.473847 -0.256450 -0.000031 0.000001 -0.000014
6 C 0.496433 -0.798033 -0.076111 0.000240 -0.000070 0.000002
7 C -2.112130 -0.791354 0.318969 -0.000185 0.000105 0.000050
8 N 1.729480 -3.288376 -0.280663 -0.001733 -0.001027 0.000835
9 O 3.711923 -3.425068 -1.501989 -0.000368 -0.000608 0.000532
10 O 0.673866 -5.093399 0.763348 0.001977 0.001570 -0.001366
11 O 4.436840 1.448876 -0.557628 0.000000 0.000000 0.000000
12 H -6.659212 3.073719 0.929230 0.000000 0.000000 0.000000
13 H -3.075196 5.564439 0.462349 0.000000 0.000000 0.000000
14 H 1.546910 5.528031 -0.149123 0.000000 0.000000 0.000000
15 H -3.094591 -2.589389 0.486250 0.000000 0.000000 0.000000
16 H 5.034846 3.184163 -0.483877 0.000000 0.000000 0.000000
atom: 10 xyz: 1(-) wall time: 16703.9 date: Wed Apr 7 14:40:35 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.73510E-07
Largest S eigenvalue : 8.22608E-06
Time after variat. SCF: 16707.6
Time prior to 1st pass: 16707.6
Total DFT energy = -586.755992086979
One electron energy = -1984.666058098682
Coulomb energy = 876.126361308528
Exchange-Corr. energy = -74.949593949036
Nuclear repulsion energy = 596.733298652211
Numeric. integr. density = 79.999992955636
Total iterative time = 141.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.991290 1.367876 0.839863 0.000031 0.000015 -0.000002
2 C -3.423344 1.482212 0.493440 -0.000034 -0.000015 0.000014
3 C -2.083230 3.760580 0.316979 0.000005 -0.000007 -0.000032
4 C 0.522497 3.739516 -0.037583 -0.000020 0.000016 0.000003
5 C 1.881177 1.473847 -0.256450 0.000036 -0.000064 -0.000019
6 C 0.496433 -0.798033 -0.076111 -0.000098 0.000025 -0.000040
7 C -2.112130 -0.791354 0.318969 -0.000024 -0.000010 0.000046
8 N 1.729480 -3.288376 -0.280663 0.001555 0.001039 -0.000720
9 O 3.711923 -3.425068 -1.501989 0.000488 0.000553 -0.000594
10 O 0.653866 -5.093399 0.763348 -0.001918 -0.001510 0.001327
11 O 4.436840 1.448876 -0.557628 0.000000 0.000000 0.000000
12 H -6.659212 3.073719 0.929230 0.000000 0.000000 0.000000
13 H -3.075196 5.564439 0.462349 0.000000 0.000000 0.000000
14 H 1.546910 5.528031 -0.149123 0.000000 0.000000 0.000000
15 H -3.094591 -2.589389 0.486250 0.000000 0.000000 0.000000
16 H 5.034846 3.184163 -0.483877 0.000000 0.000000 0.000000
atom: 10 xyz: 2(+) wall time: 16936.9 date: Wed Apr 7 14:44:28 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.73583E-07
Largest S eigenvalue : 8.24205E-06
Time after variat. SCF: 16940.5
Time prior to 1st pass: 16940.6
Total DFT energy = -586.755981891504
One electron energy = -1985.132926925204
Coulomb energy = 876.361510382191
Exchange-Corr. energy = -74.954811985889
Nuclear repulsion energy = 596.970246637399
Numeric. integr. density = 79.999993823015
Total iterative time = 168.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.991290 1.367876 0.839863 0.000065 0.000021 -0.000009
2 C -3.423344 1.482212 0.493440 -0.000039 -0.000049 0.000013
3 C -2.083230 3.760580 0.316979 0.000037 0.000017 -0.000031
4 C 0.522497 3.739516 -0.037583 -0.000041 0.000016 -0.000007
5 C 1.881177 1.473847 -0.256450 0.000119 -0.000028 -0.000020
6 C 0.496433 -0.798033 -0.076111 -0.000055 -0.000674 0.000210
7 C -2.112130 -0.791354 0.318969 -0.000153 0.000031 0.000077
8 N 1.729480 -3.288376 -0.280663 -0.001225 -0.003393 0.001321
9 O 3.711923 -3.425068 -1.501989 -0.000290 0.000173 0.000221
10 O 0.663866 -5.083399 0.763348 0.001581 0.003967 -0.001783
11 O 4.436840 1.448876 -0.557628 0.000000 0.000000 0.000000
12 H -6.659212 3.073719 0.929230 0.000000 0.000000 0.000000
13 H -3.075196 5.564439 0.462349 0.000000 0.000000 0.000000
14 H 1.546910 5.528031 -0.149123 0.000000 0.000000 0.000000
15 H -3.094591 -2.589389 0.486250 0.000000 0.000000 0.000000
16 H 5.034846 3.184163 -0.483877 0.000000 0.000000 0.000000
atom: 10 xyz: 2(-) wall time: 17195.9 date: Wed Apr 7 14:48:47 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.73735E-07
Largest S eigenvalue : 8.22675E-06
Time after variat. SCF: 17199.5
Time prior to 1st pass: 17199.6
Total DFT energy = -586.755982154740
One electron energy = -1984.416036852651
Coulomb energy = 875.999851552525
Exchange-Corr. energy = -74.947980135682
Nuclear repulsion energy = 596.608183281069
Numeric. integr. density = 79.999991043046
Total iterative time = 167.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.991290 1.367876 0.839863 0.000010 0.000015 -0.000000
2 C -3.423344 1.482212 0.493440 0.000008 -0.000010 0.000013
3 C -2.083230 3.760580 0.316979 0.000002 0.000002 -0.000030
4 C 0.522497 3.739516 -0.037583 -0.000004 0.000046 0.000006
5 C 1.881177 1.473847 -0.256450 -0.000114 -0.000040 -0.000012
6 C 0.496433 -0.798033 -0.076111 0.000194 0.000616 -0.000243
7 C -2.112130 -0.791354 0.318969 -0.000056 0.000064 0.000019
8 N 1.729480 -3.288376 -0.280663 0.000995 0.003342 -0.001162
9 O 3.711923 -3.425068 -1.501989 0.000412 -0.000217 -0.000292
10 O 0.663866 -5.103399 0.763348 -0.001470 -0.003839 0.001702
11 O 4.436840 1.448876 -0.557628 0.000000 0.000000 0.000000
12 H -6.659212 3.073719 0.929230 0.000000 0.000000 0.000000
13 H -3.075196 5.564439 0.462349 0.000000 0.000000 0.000000
14 H 1.546910 5.528031 -0.149123 0.000000 0.000000 0.000000
15 H -3.094591 -2.589389 0.486250 0.000000 0.000000 0.000000
16 H 5.034846 3.184163 -0.483877 0.000000 0.000000 0.000000
atom: 10 xyz: 3(+) wall time: 17451.5 date: Wed Apr 7 14:53:03 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.73737E-07
Largest S eigenvalue : 8.24737E-06
Time after variat. SCF: 17455.1
Time prior to 1st pass: 17455.2
Total DFT energy = -586.755994381829
One electron energy = -1984.621681895809
Coulomb energy = 876.103533075547
Exchange-Corr. energy = -74.949491761057
Nuclear repulsion energy = 596.711646199490
Numeric. integr. density = 79.999992990322
Total iterative time = 146.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.991290 1.367876 0.839863 0.000029 0.000016 -0.000003
2 C -3.423344 1.482212 0.493440 -0.000015 -0.000019 0.000006
3 C -2.083230 3.760580 0.316979 0.000016 0.000003 -0.000030
4 C 0.522497 3.739516 -0.037583 -0.000016 0.000032 -0.000013
5 C 1.881177 1.473847 -0.256450 0.000002 -0.000042 0.000010
6 C 0.496433 -0.798033 -0.076111 0.000115 0.000182 0.000104
7 C -2.112130 -0.791354 0.318969 -0.000063 0.000024 0.000054
8 N 1.729480 -3.288376 -0.280663 0.000676 0.001220 -0.001386
9 O 3.711923 -3.425068 -1.501989 0.000578 0.000333 -0.000205
10 O 0.663866 -5.093399 0.773348 -0.001311 -0.001733 0.001452
11 O 4.436840 1.448876 -0.557628 0.000000 0.000000 0.000000
12 H -6.659212 3.073719 0.929230 0.000000 0.000000 0.000000
13 H -3.075196 5.564439 0.462349 0.000000 0.000000 0.000000
14 H 1.546910 5.528031 -0.149123 0.000000 0.000000 0.000000
15 H -3.094591 -2.589389 0.486250 0.000000 0.000000 0.000000
16 H 5.034846 3.184163 -0.483877 0.000000 0.000000 0.000000
atom: 10 xyz: 3(-) wall time: 17684.6 date: Wed Apr 7 14:56:56 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.73582E-07
Largest S eigenvalue : 8.22142E-06
Time after variat. SCF: 17688.2
Time prior to 1st pass: 17688.3
Total DFT energy = -586.755994089816
One electron energy = -1984.925687265782
Coulomb energy = 876.257048710667
Exchange-Corr. energy = -74.953268815681
Nuclear repulsion energy = 596.865913280981
Numeric. integr. density = 79.999991961418
Total iterative time = 147.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.991290 1.367876 0.839863 0.000046 0.000020 -0.000006
2 C -3.423344 1.482212 0.493440 -0.000016 -0.000040 0.000021
3 C -2.083230 3.760580 0.316979 0.000024 0.000015 -0.000031
4 C 0.522497 3.739516 -0.037583 -0.000029 0.000030 0.000013
5 C 1.881177 1.473847 -0.256450 0.000002 -0.000022 -0.000043
6 C 0.496433 -0.798033 -0.076111 0.000025 -0.000226 -0.000143
7 C -2.112130 -0.791354 0.318969 -0.000147 0.000073 0.000042
8 N 1.729480 -3.288376 -0.280663 -0.000864 -0.001206 0.001488
9 O 3.711923 -3.425068 -1.501989 -0.000459 -0.000385 0.000133
10 O 0.663866 -5.093399 0.753348 0.001382 0.001788 -0.001467
11 O 4.436840 1.448876 -0.557628 0.000000 0.000000 0.000000
12 H -6.659212 3.073719 0.929230 0.000000 0.000000 0.000000
13 H -3.075196 5.564439 0.462349 0.000000 0.000000 0.000000
14 H 1.546910 5.528031 -0.149123 0.000000 0.000000 0.000000
15 H -3.094591 -2.589389 0.486250 0.000000 0.000000 0.000000
16 H 5.034846 3.184163 -0.483877 0.000000 0.000000 0.000000
atom: 11 xyz: 1(+) wall time: 17923.4 date: Wed Apr 7 15:00:54 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.73828E-07
Largest S eigenvalue : 8.23357E-06
Time after variat. SCF: 17929.3
Time prior to 1st pass: 17929.4
Total DFT energy = -586.755978965664
One electron energy = -1984.463431018628
Coulomb energy = 876.026743822441
Exchange-Corr. energy = -74.950170924932
Nuclear repulsion energy = 596.630879155455
Numeric. integr. density = 79.999993896632
Total iterative time = 84.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.991290 1.367876 0.839863 -0.000084 0.000038 0.000011
2 C -3.423344 1.482212 0.493440 0.000097 -0.000059 0.000001
3 C -2.083230 3.760580 0.316979 0.000140 0.000060 -0.000036
4 C 0.522497 3.739516 -0.037583 -0.000511 0.000104 0.000068
5 C 1.881177 1.473847 -0.256450 -0.002955 0.000282 0.000304
6 C 0.496433 -0.798033 -0.076111 -0.000120 -0.000199 -0.000005
7 C -2.112130 -0.791354 0.318969 -0.000139 0.000066 0.000059
8 N 1.729480 -3.288376 -0.280663 -0.000477 0.000070 0.000251
9 O 3.711923 -3.425068 -1.501989 0.000291 -0.000078 -0.000146
10 O 0.663866 -5.093399 0.763348 0.000123 0.000093 -0.000081
11 O 4.446840 1.448876 -0.557628 0.004331 0.001261 -0.000310
12 H -6.659212 3.073719 0.929230 0.000000 0.000000 0.000000
13 H -3.075196 5.564439 0.462349 0.000000 0.000000 0.000000
14 H 1.546910 5.528031 -0.149123 0.000000 0.000000 0.000000
15 H -3.094591 -2.589389 0.486250 0.000000 0.000000 0.000000
16 H 5.034846 3.184163 -0.483877 0.000000 0.000000 0.000000
atom: 11 xyz: 1(-) wall time: 18106.9 date: Wed Apr 7 15:03:58 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.73492E-07
Largest S eigenvalue : 8.23520E-06
Time after variat. SCF: 18110.6
Time prior to 1st pass: 18110.6
Total DFT energy = -586.755977763480
One electron energy = -1985.085513572662
Coulomb energy = 876.334533700211
Exchange-Corr. energy = -74.952625281603
Nuclear repulsion energy = 596.947627390574
Numeric. integr. density = 79.999991044139
Total iterative time = 82.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.991290 1.367876 0.839863 0.000161 -0.000002 -0.000020
2 C -3.423344 1.482212 0.493440 -0.000129 -0.000002 0.000026
3 C -2.083230 3.760580 0.316979 -0.000106 -0.000044 -0.000024
4 C 0.522497 3.739516 -0.037583 0.000480 -0.000050 -0.000071
5 C 1.881177 1.473847 -0.256450 0.003074 -0.000350 -0.000351
6 C 0.496433 -0.798033 -0.076111 0.000264 0.000160 -0.000033
7 C -2.112130 -0.791354 0.318969 -0.000068 0.000030 0.000036
8 N 1.729480 -3.288376 -0.280663 0.000305 -0.000036 -0.000152
9 O 3.711923 -3.425068 -1.501989 -0.000171 0.000031 0.000077
10 O 0.663866 -5.093399 0.763348 -0.000072 -0.000061 0.000065
11 O 4.426840 1.448876 -0.557628 -0.004513 -0.001221 0.000427
12 H -6.659212 3.073719 0.929230 0.000000 0.000000 0.000000
13 H -3.075196 5.564439 0.462349 0.000000 0.000000 0.000000
14 H 1.546910 5.528031 -0.149123 0.000000 0.000000 0.000000
15 H -3.094591 -2.589389 0.486250 0.000000 0.000000 0.000000
16 H 5.034846 3.184163 -0.483877 0.000000 0.000000 0.000000
atom: 11 xyz: 2(+) wall time: 18278.9 date: Wed Apr 7 15:06:50 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.74069E-07
Largest S eigenvalue : 8.23108E-06
Time after variat. SCF: 18282.6
Time prior to 1st pass: 18282.6
Total DFT energy = -586.755973752343
One electron energy = -1984.719476997873
Coulomb energy = 876.152264274796
Exchange-Corr. energy = -74.953541664111
Nuclear repulsion energy = 596.764780634845
Numeric. integr. density = 79.999993305435
Total iterative time = 140.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.991290 1.367876 0.839863 0.000039 0.000022 -0.000004
2 C -3.423344 1.482212 0.493440 -0.000007 0.000036 0.000010
3 C -2.083230 3.760580 0.316979 -0.000018 -0.000064 -0.000028
4 C 0.522497 3.739516 -0.037583 0.000352 0.000069 -0.000049
5 C 1.881177 1.473847 -0.256450 -0.000227 -0.001015 -0.000018
6 C 0.496433 -0.798033 -0.076111 -0.000339 -0.000019 0.000032
7 C -2.112130 -0.791354 0.318969 -0.000079 -0.000017 0.000044
8 N 1.729480 -3.288376 -0.280663 -0.000087 0.000058 0.000040
9 O 3.711923 -3.425068 -1.501989 0.000044 -0.000105 -0.000050
10 O 0.663866 -5.093399 0.763348 0.000014 -0.000007 0.000006
11 O 4.436840 1.458876 -0.557628 0.001292 0.005541 0.000300
12 H -6.659212 3.073719 0.929230 0.000000 0.000000 0.000000
13 H -3.075196 5.564439 0.462349 0.000000 0.000000 0.000000
14 H 1.546910 5.528031 -0.149123 0.000000 0.000000 0.000000
15 H -3.094591 -2.589389 0.486250 0.000000 0.000000 0.000000
16 H 5.034846 3.184163 -0.483877 0.000000 0.000000 0.000000
atom: 11 xyz: 2(-) wall time: 18509.9 date: Wed Apr 7 15:10:41 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.73257E-07
Largest S eigenvalue : 8.23759E-06
Time after variat. SCF: 18513.6
Time prior to 1st pass: 18513.7
Total DFT energy = -586.755974511320
One electron energy = -1984.828469967933
Coulomb energy = 876.208579667203
Exchange-Corr. energy = -74.949235683494
Nuclear repulsion energy = 596.813151472904
Numeric. integr. density = 79.999991702407
Total iterative time = 146.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.991290 1.367876 0.839863 0.000037 0.000014 -0.000005
2 C -3.423344 1.482212 0.493440 -0.000024 -0.000095 0.000016
3 C -2.083230 3.760580 0.316979 0.000056 0.000083 -0.000033
4 C 0.522497 3.739516 -0.037583 -0.000394 -0.000009 0.000049
5 C 1.881177 1.473847 -0.256450 0.000221 0.000949 -0.000013
6 C 0.496433 -0.798033 -0.076111 0.000480 -0.000027 -0.000070
7 C -2.112130 -0.791354 0.318969 -0.000130 0.000113 0.000053
8 N 1.729480 -3.288376 -0.280663 -0.000083 -0.000018 0.000057
9 O 3.711923 -3.425068 -1.501989 0.000080 0.000057 -0.000020
10 O 0.663866 -5.093399 0.763348 0.000036 0.000035 -0.000020
11 O 4.436840 1.438876 -0.557628 -0.001262 -0.005353 -0.000193
12 H -6.659212 3.073719 0.929230 0.000000 0.000000 0.000000
13 H -3.075196 5.564439 0.462349 0.000000 0.000000 0.000000
14 H 1.546910 5.528031 -0.149123 0.000000 0.000000 0.000000
15 H -3.094591 -2.589389 0.486250 0.000000 0.000000 0.000000
16 H 5.034846 3.184163 -0.483877 0.000000 0.000000 0.000000
atom: 11 xyz: 3(+) wall time: 18749.9 date: Wed Apr 7 15:14:41 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.74562E-07
Largest S eigenvalue : 8.23614E-06
Time after variat. SCF: 18753.7
Time prior to 1st pass: 18753.8
Total DFT energy = -586.755999158610
One electron energy = -1984.806271907713
Coulomb energy = 876.195752051706
Exchange-Corr. energy = -74.951500370628
Nuclear repulsion energy = 596.806021068025
Numeric. integr. density = 79.999992080246
Total iterative time = 85.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.991290 1.367876 0.839863 0.000047 0.000016 -0.000010
2 C -3.423344 1.482212 0.493440 -0.000039 -0.000027 0.000004
3 C -2.083230 3.760580 0.316979 0.000023 0.000010 0.000034
4 C 0.522497 3.739516 -0.037583 0.000046 0.000023 0.000081
5 C 1.881177 1.473847 -0.256450 0.000330 -0.000096 -0.000403
6 C 0.496433 -0.798033 -0.076111 0.000076 -0.000009 0.000018
7 C -2.112130 -0.791354 0.318969 -0.000099 0.000056 0.000079
8 N 1.729480 -3.288376 -0.280663 0.000196 0.000141 -0.000157
9 O 3.711923 -3.425068 -1.501989 -0.000094 -0.000011 0.000054
10 O 0.663866 -5.093399 0.763348 -0.000074 -0.000130 0.000082
11 O 4.436840 1.448876 -0.547628 -0.000406 0.000250 0.000346
12 H -6.659212 3.073719 0.929230 0.000000 0.000000 0.000000
13 H -3.075196 5.564439 0.462349 0.000000 0.000000 0.000000
14 H 1.546910 5.528031 -0.149123 0.000000 0.000000 0.000000
15 H -3.094591 -2.589389 0.486250 0.000000 0.000000 0.000000
16 H 5.034846 3.184163 -0.483877 0.000000 0.000000 0.000000
atom: 11 xyz: 3(-) wall time: 18922.9 date: Wed Apr 7 15:17:34 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.72800E-07
Largest S eigenvalue : 8.23267E-06
Time after variat. SCF: 18926.7
Time prior to 1st pass: 18926.7
Total DFT energy = -586.756000210665
One electron energy = -1984.740855549879
Coulomb energy = 876.164907693876
Exchange-Corr. energy = -74.951292732944
Nuclear repulsion energy = 596.771240378283
Numeric. integr. density = 79.999992880189
Total iterative time = 83.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.991290 1.367876 0.839863 0.000029 0.000020 0.000001
2 C -3.423344 1.482212 0.493440 0.000006 -0.000032 0.000023
3 C -2.083230 3.760580 0.316979 0.000014 0.000008 -0.000095
4 C 0.522497 3.739516 -0.037583 -0.000092 0.000040 -0.000081
5 C 1.881177 1.473847 -0.256450 -0.000332 0.000036 0.000373
6 C 0.496433 -0.798033 -0.076111 0.000063 -0.000037 -0.000055
7 C -2.112130 -0.791354 0.318969 -0.000112 0.000042 0.000017
8 N 1.729480 -3.288376 -0.280663 -0.000360 -0.000102 0.000251
9 O 3.711923 -3.425068 -1.501989 0.000214 -0.000037 -0.000123
10 O 0.663866 -5.093399 0.763348 0.000122 0.000155 -0.000094
11 O 4.436840 1.448876 -0.567628 0.000371 -0.000247 -0.000256
12 H -6.659212 3.073719 0.929230 0.000000 0.000000 0.000000
13 H -3.075196 5.564439 0.462349 0.000000 0.000000 0.000000
14 H 1.546910 5.528031 -0.149123 0.000000 0.000000 0.000000
15 H -3.094591 -2.589389 0.486250 0.000000 0.000000 0.000000
16 H 5.034846 3.184163 -0.483877 0.000000 0.000000 0.000000
atom: 12 xyz: 1(+) wall time: 19097.4 date: Wed Apr 7 15:20:28 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.73440E-07
Largest S eigenvalue : 8.22843E-06
Time after variat. SCF: 19101.0
Time prior to 1st pass: 19101.1
Total DFT energy = -586.755994170873
One electron energy = -1984.810539928236
Coulomb energy = 876.195256039578
Exchange-Corr. energy = -74.951692000439
Nuclear repulsion energy = 596.810981718225
Numeric. integr. density = 79.999992583460
Total iterative time = 84.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.991290 1.367876 0.839863 -0.000813 0.001156 0.000107
2 C -3.423344 1.482212 0.493440 -0.000296 0.000420 0.000046
3 C -2.083230 3.760580 0.316979 0.000039 0.000011 -0.000033
4 C 0.522497 3.739516 -0.037583 -0.000034 0.000060 0.000000
5 C 1.881177 1.473847 -0.256450 -0.000014 -0.000032 -0.000020
6 C 0.496433 -0.798033 -0.076111 0.000078 -0.000031 -0.000017
7 C -2.112130 -0.791354 0.318969 -0.000215 0.000038 0.000067
8 N 1.729480 -3.288376 -0.280663 -0.000125 -0.000023 0.000077
9 O 3.711923 -3.425068 -1.501989 0.000093 -0.000022 -0.000053
10 O 0.663866 -5.093399 0.763348 0.000033 0.000035 -0.000014
11 O 4.436840 1.448876 -0.557628 0.000020 0.000011 0.000045
12 H -6.649212 3.073719 0.929230 0.001171 -0.001605 -0.000153
13 H -3.075196 5.564439 0.462349 0.000000 0.000000 0.000000
14 H 1.546910 5.528031 -0.149123 0.000000 0.000000 0.000000
15 H -3.094591 -2.589389 0.486250 0.000000 0.000000 0.000000
16 H 5.034846 3.184163 -0.483877 0.000000 0.000000 0.000000
atom: 12 xyz: 1(-) wall time: 19275.9 date: Wed Apr 7 15:23:27 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.73880E-07
Largest S eigenvalue : 8.24029E-06
Time after variat. SCF: 19279.6
Time prior to 1st pass: 19279.7
Total DFT energy = -586.755994161791
One electron energy = -1984.737521879196
Coulomb energy = 876.165718467626
Exchange-Corr. energy = -74.951071152987
Nuclear repulsion energy = 596.766880402766
Numeric. integr. density = 79.999992382571
Total iterative time = 85.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.991290 1.367876 0.839863 0.000901 -0.001112 -0.000116
2 C -3.423344 1.482212 0.493440 0.000261 -0.000476 -0.000018
3 C -2.083230 3.760580 0.316979 0.000002 0.000005 -0.000028
4 C 0.522497 3.739516 -0.037583 -0.000015 0.000001 -0.000000
5 C 1.881177 1.473847 -0.256450 0.000018 -0.000032 -0.000012
6 C 0.496433 -0.798033 -0.076111 0.000062 -0.000014 -0.000021
7 C -2.112130 -0.791354 0.318969 0.000005 0.000061 0.000029
8 N 1.729480 -3.288376 -0.280663 -0.000050 0.000059 0.000023
9 O 3.711923 -3.425068 -1.501989 0.000032 -0.000026 -0.000018
10 O 0.663866 -5.093399 0.763348 0.000018 -0.000004 -0.000001
11 O 4.436840 1.448876 -0.557628 -0.000060 0.000022 0.000053
12 H -6.669212 3.073719 0.929230 -0.001189 0.001543 0.000153
13 H -3.075196 5.564439 0.462349 0.000000 0.000000 0.000000
14 H 1.546910 5.528031 -0.149123 0.000000 0.000000 0.000000
15 H -3.094591 -2.589389 0.486250 0.000000 0.000000 0.000000
16 H 5.034846 3.184163 -0.483877 0.000000 0.000000 0.000000
atom: 12 xyz: 2(+) wall time: 19459.6 date: Wed Apr 7 15:26:31 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.73947E-07
Largest S eigenvalue : 8.23843E-06
Time after variat. SCF: 19463.2
Time prior to 1st pass: 19463.3
Total DFT energy = -586.755980412761
One electron energy = -1984.726752983044
Coulomb energy = 876.157206792865
Exchange-Corr. energy = -74.949160306105
Nuclear repulsion energy = 596.762726083523
Numeric. integr. density = 79.999991696687
Total iterative time = 141.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.991290 1.367876 0.839863 0.001684 -0.004244 -0.000224
2 C -3.423344 1.482212 0.493440 -0.000054 -0.000053 0.000017
3 C -2.083230 3.760580 0.316979 -0.000042 0.000045 -0.000022
4 C 0.522497 3.739516 -0.037583 -0.000020 0.000029 -0.000000
5 C 1.881177 1.473847 -0.256450 0.000007 -0.000032 -0.000017
6 C 0.496433 -0.798033 -0.076111 0.000062 -0.000037 -0.000017
7 C -2.112130 -0.791354 0.318969 -0.000119 0.000074 0.000050
8 N 1.729480 -3.288376 -0.280663 -0.000038 0.000026 0.000023
9 O 3.711923 -3.425068 -1.501989 0.000034 -0.000019 -0.000022
10 O 0.663866 -5.093399 0.763348 0.000012 0.000000 0.000003
11 O 4.436840 1.448876 -0.557628 -0.000019 0.000013 0.000049
12 H -6.659212 3.083719 0.929230 -0.001558 0.004212 0.000208
13 H -3.075196 5.564439 0.462349 0.000000 0.000000 0.000000
14 H 1.546910 5.528031 -0.149123 0.000000 0.000000 0.000000
15 H -3.094591 -2.589389 0.486250 0.000000 0.000000 0.000000
16 H 5.034846 3.184163 -0.483877 0.000000 0.000000 0.000000
atom: 12 xyz: 2(-) wall time: 19692.4 date: Wed Apr 7 15:30:23 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.73378E-07
Largest S eigenvalue : 8.23038E-06
Time after variat. SCF: 19696.1
Time prior to 1st pass: 19696.1
Total DFT energy = -586.755979401547
One electron energy = -1984.821572209027
Coulomb energy = 876.203849394216
Exchange-Corr. energy = -74.953624532528
Nuclear repulsion energy = 596.815367945793
Numeric. integr. density = 79.999993329779
Total iterative time = 141.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.991290 1.367876 0.839863 -0.001684 0.004424 0.000225
2 C -3.423344 1.482212 0.493440 0.000025 -0.000007 0.000009
3 C -2.083230 3.760580 0.316979 0.000081 -0.000027 -0.000039
4 C 0.522497 3.739516 -0.037583 -0.000026 0.000032 0.000000
5 C 1.881177 1.473847 -0.256450 -0.000003 -0.000032 -0.000016
6 C 0.496433 -0.798033 -0.076111 0.000078 -0.000008 -0.000021
7 C -2.112130 -0.791354 0.318969 -0.000090 0.000023 0.000046
8 N 1.729480 -3.288376 -0.280663 -0.000133 0.000012 0.000074
9 O 3.711923 -3.425068 -1.501989 0.000088 -0.000029 -0.000048
10 O 0.663866 -5.093399 0.763348 0.000038 0.000028 -0.000017
11 O 4.436840 1.448876 -0.557628 -0.000022 0.000020 0.000049
12 H -6.659212 3.063719 0.929230 0.001622 -0.004404 -0.000217
13 H -3.075196 5.564439 0.462349 0.000000 0.000000 0.000000
14 H 1.546910 5.528031 -0.149123 0.000000 0.000000 0.000000
15 H -3.094591 -2.589389 0.486250 0.000000 0.000000 0.000000
16 H 5.034846 3.184163 -0.483877 0.000000 0.000000 0.000000
atom: 12 xyz: 3(+) wall time: 19919.1 date: Wed Apr 7 15:34:10 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.73747E-07
Largest S eigenvalue : 8.23223E-06
Time after variat. SCF: 19922.8
Time prior to 1st pass: 19922.9
Total DFT energy = -586.756001213101
One electron energy = -1984.769311096998
Coulomb energy = 876.178798980299
Exchange-Corr. energy = -74.951401645084
Nuclear repulsion energy = 596.785912548681
Numeric. integr. density = 79.999992504574
Total iterative time = 84.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.991290 1.367876 0.839863 0.000141 -0.000145 -0.000045
2 C -3.423344 1.482212 0.493440 0.000044 -0.000097 -0.000031
3 C -2.083230 3.760580 0.316979 0.000018 0.000011 -0.000030
4 C 0.522497 3.739516 -0.037583 -0.000022 0.000023 -0.000010
5 C 1.881177 1.473847 -0.256450 0.000008 -0.000033 -0.000014
6 C 0.496433 -0.798033 -0.076111 0.000071 -0.000016 -0.000002
7 C -2.112130 -0.791354 0.318969 -0.000081 0.000046 0.000063
8 N 1.729480 -3.288376 -0.280663 -0.000102 0.000015 0.000059
9 O 3.711923 -3.425068 -1.501989 0.000066 -0.000025 -0.000038
10 O 0.663866 -5.093399 0.763348 0.000032 0.000025 -0.000013
11 O 4.436840 1.448876 -0.557628 -0.000033 0.000019 0.000050
12 H -6.659212 3.073719 0.939230 -0.000172 0.000204 0.000062
13 H -3.075196 5.564439 0.462349 0.000000 0.000000 0.000000
14 H 1.546910 5.528031 -0.149123 0.000000 0.000000 0.000000
15 H -3.094591 -2.589389 0.486250 0.000000 0.000000 0.000000
16 H 5.034846 3.184163 -0.483877 0.000000 0.000000 0.000000
atom: 12 xyz: 3(-) wall time: 20089.9 date: Wed Apr 7 15:37:01 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.73618E-07
Largest S eigenvalue : 8.23684E-06
Time after variat. SCF: 20093.6
Time prior to 1st pass: 20093.6
Total DFT energy = -586.756001246006
One electron energy = -1984.778638703693
Coulomb energy = 876.182181903899
Exchange-Corr. energy = -74.951375831485
Nuclear repulsion energy = 596.791831385274
Numeric. integr. density = 79.999992445629
Total iterative time = 85.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.991290 1.367876 0.839863 -0.000055 0.000157 0.000033
2 C -3.423344 1.482212 0.493440 -0.000076 0.000038 0.000056
3 C -2.083230 3.760580 0.316979 0.000020 0.000007 -0.000031
4 C 0.522497 3.739516 -0.037583 -0.000024 0.000039 0.000010
5 C 1.881177 1.473847 -0.256450 -0.000005 -0.000032 -0.000019
6 C 0.496433 -0.798033 -0.076111 0.000070 -0.000030 -0.000035
7 C -2.112130 -0.791354 0.318969 -0.000129 0.000051 0.000033
8 N 1.729480 -3.288376 -0.280663 -0.000074 0.000020 0.000042
9 O 3.711923 -3.425068 -1.501989 0.000059 -0.000023 -0.000033
10 O 0.663866 -5.093399 0.763348 0.000020 0.000007 -0.000003
11 O 4.436840 1.448876 -0.557628 -0.000006 0.000013 0.000048
12 H -6.659212 3.073719 0.919230 0.000152 -0.000229 -0.000057
13 H -3.075196 5.564439 0.462349 0.000000 0.000000 0.000000
14 H 1.546910 5.528031 -0.149123 0.000000 0.000000 0.000000
15 H -3.094591 -2.589389 0.486250 0.000000 0.000000 0.000000
16 H 5.034846 3.184163 -0.483877 0.000000 0.000000 0.000000
atom: 13 xyz: 1(+) wall time: 20270.3 date: Wed Apr 7 15:40:01 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.74363E-07
Largest S eigenvalue : 8.24387E-06
Time after variat. SCF: 20274.0
Time prior to 1st pass: 20274.0
Total DFT energy = -586.755994671023
One electron energy = -1984.799720090053
Coulomb energy = 876.195353107353
Exchange-Corr. energy = -74.952379492050
Nuclear repulsion energy = 596.800751803726
Numeric. integr. density = 79.999992548954
Total iterative time = 84.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.991290 1.367876 0.839863 0.000082 0.000026 -0.000015
2 C -3.423344 1.482212 0.493440 0.000058 -0.000133 0.000008
3 C -2.083230 3.760580 0.316979 -0.001090 0.001084 0.000088
4 C 0.522497 3.739516 -0.037583 -0.000151 0.000313 0.000021
5 C 1.881177 1.473847 -0.256450 -0.000045 -0.000021 -0.000006
6 C 0.496433 -0.798033 -0.076111 0.000080 -0.000030 -0.000019
7 C -2.112130 -0.791354 0.318969 -0.000150 0.000035 0.000062
8 N 1.729480 -3.288376 -0.280663 -0.000103 0.000008 0.000061
9 O 3.711923 -3.425068 -1.501989 0.000096 -0.000029 -0.000054
10 O 0.663866 -5.093399 0.763348 0.000020 0.000002 -0.000002
11 O 4.436840 1.448876 -0.557628 -0.000019 0.000031 0.000050
12 H -6.659212 3.073719 0.929230 -0.000004 -0.000025 0.000001
13 H -3.065196 5.564439 0.462349 0.001179 -0.001218 -0.000125
14 H 1.546910 5.528031 -0.149123 0.000000 0.000000 0.000000
15 H -3.094591 -2.589389 0.486250 0.000000 0.000000 0.000000
16 H 5.034846 3.184163 -0.483877 0.000000 0.000000 0.000000
atom: 13 xyz: 1(-) wall time: 20444.0 date: Wed Apr 7 15:42:55 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.72963E-07
Largest S eigenvalue : 8.22488E-06
Time after variat. SCF: 20447.7
Time prior to 1st pass: 20447.8
Total DFT energy = -586.755994758655
One electron energy = -1984.748308391641
Coulomb energy = 876.165559488813
Exchange-Corr. energy = -74.950379864167
Nuclear repulsion energy = 596.777134008341
Numeric. integr. density = 79.999992423428
Total iterative time = 84.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.991290 1.367876 0.839863 -0.000008 0.000012 0.000006
2 C -3.423344 1.482212 0.493440 -0.000088 0.000072 0.000018
3 C -2.083230 3.760580 0.316979 0.001130 -0.001049 -0.000147
4 C 0.522497 3.739516 -0.037583 0.000103 -0.000249 -0.000021
5 C 1.881177 1.473847 -0.256450 0.000050 -0.000044 -0.000027
6 C 0.496433 -0.798033 -0.076111 0.000060 -0.000016 -0.000019
7 C -2.112130 -0.791354 0.318969 -0.000060 0.000062 0.000034
8 N 1.729480 -3.288376 -0.280663 -0.000072 0.000026 0.000040
9 O 3.711923 -3.425068 -1.501989 0.000030 -0.000020 -0.000018
10 O 0.663866 -5.093399 0.763348 0.000031 0.000029 -0.000014
11 O 4.436840 1.448876 -0.557628 -0.000020 0.000002 0.000048
12 H -6.659212 3.073719 0.929230 -0.000007 -0.000023 0.000000
13 H -3.085196 5.564439 0.462349 -0.001179 0.001175 0.000155
14 H 1.546910 5.528031 -0.149123 0.000000 0.000000 0.000000
15 H -3.094591 -2.589389 0.486250 0.000000 0.000000 0.000000
16 H 5.034846 3.184163 -0.483877 0.000000 0.000000 0.000000
atom: 13 xyz: 2(+) wall time: 20618.8 date: Wed Apr 7 15:45:50 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.72535E-07
Largest S eigenvalue : 8.22449E-06
Time after variat. SCF: 20622.4
Time prior to 1st pass: 20622.5
Total DFT energy = -586.755988138935
One electron energy = -1984.723303857363
Coulomb energy = 876.154046874911
Exchange-Corr. energy = -74.949747815305
Nuclear repulsion energy = 596.763016658822
Numeric. integr. density = 79.999991852786
Total iterative time = 138.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.991290 1.367876 0.839863 0.000042 0.000044 -0.000005
2 C -3.423344 1.482212 0.493440 0.000161 -0.000207 -0.000013
3 C -2.083230 3.760580 0.316979 0.001085 -0.002540 -0.000188
4 C 0.522497 3.739516 -0.037583 -0.000033 0.000060 0.000001
5 C 1.881177 1.473847 -0.256450 -0.000008 -0.000014 -0.000015
6 C 0.496433 -0.798033 -0.076111 0.000057 -0.000022 -0.000016
7 C -2.112130 -0.791354 0.318969 -0.000145 0.000013 0.000053
8 N 1.729480 -3.288376 -0.280663 -0.000103 0.000009 0.000061
9 O 3.711923 -3.425068 -1.501989 0.000069 -0.000026 -0.000039
10 O 0.663866 -5.093399 0.763348 0.000035 0.000025 -0.000014
11 O 4.436840 1.448876 -0.557628 -0.000017 0.000016 0.000049
12 H -6.659212 3.073719 0.929230 -0.000026 -0.000032 0.000003
13 H -3.075196 5.574439 0.462349 -0.001166 0.002683 0.000189
14 H 1.546910 5.528031 -0.149123 0.000000 0.000000 0.000000
15 H -3.094591 -2.589389 0.486250 0.000000 0.000000 0.000000
16 H 5.034846 3.184163 -0.483877 0.000000 0.000000 0.000000
atom: 13 xyz: 2(-) wall time: 20847.6 date: Wed Apr 7 15:49:39 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.74803E-07
Largest S eigenvalue : 8.24440E-06
Time after variat. SCF: 20851.3
Time prior to 1st pass: 20851.3
Total DFT energy = -586.755987744798
One electron energy = -1984.824928802997
Coulomb energy = 876.206967250727
Exchange-Corr. energy = -74.953025339221
Nuclear repulsion energy = 596.814999146692
Numeric. integr. density = 79.999993148377
Total iterative time = 150.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.991290 1.367876 0.839863 0.000033 -0.000008 -0.000004
2 C -3.423344 1.482212 0.493440 -0.000192 0.000148 0.000039
3 C -2.083230 3.760580 0.316979 -0.001092 0.002621 0.000134
4 C 0.522497 3.739516 -0.037583 -0.000011 0.000002 -0.000001
5 C 1.881177 1.473847 -0.256450 0.000013 -0.000050 -0.000017
6 C 0.496433 -0.798033 -0.076111 0.000085 -0.000024 -0.000021
7 C -2.112130 -0.791354 0.318969 -0.000066 0.000085 0.000043
8 N 1.729480 -3.288376 -0.280663 -0.000074 0.000025 0.000042
9 O 3.711923 -3.425068 -1.501989 0.000058 -0.000023 -0.000033
10 O 0.663866 -5.093399 0.763348 0.000017 0.000007 -0.000002
11 O 4.436840 1.448876 -0.557628 -0.000023 0.000016 0.000049
12 H -6.659212 3.073719 0.929230 0.000015 -0.000016 -0.000002
13 H -3.075196 5.554439 0.462349 0.001211 -0.002768 -0.000163
14 H 1.546910 5.528031 -0.149123 0.000000 0.000000 0.000000
15 H -3.094591 -2.589389 0.486250 0.000000 0.000000 0.000000
16 H 5.034846 3.184163 -0.483877 0.000000 0.000000 0.000000
atom: 13 xyz: 3(+) wall time: 21108.9 date: Wed Apr 7 15:54:00 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.73947E-07
Largest S eigenvalue : 8.23066E-06
Time after variat. SCF: 21112.6
Time prior to 1st pass: 21112.7
Total DFT energy = -586.756000244382
One electron energy = -1984.770082440323
Coulomb energy = 876.178163994307
Exchange-Corr. energy = -74.951233275335
Nuclear repulsion energy = 596.787151476969
Numeric. integr. density = 79.999992520976
Total iterative time = 86.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.991290 1.367876 0.839863 0.000026 0.000018 -0.000033
2 C -3.423344 1.482212 0.493440 -0.000017 -0.000012 0.000053
3 C -2.083230 3.760580 0.316979 0.000141 -0.000155 -0.000344
4 C 0.522497 3.739516 -0.037583 -0.000007 -0.000008 0.000017
5 C 1.881177 1.473847 -0.256450 0.000022 -0.000031 0.000049
6 C 0.496433 -0.798033 -0.076111 0.000068 -0.000027 -0.000022
7 C -2.112130 -0.791354 0.318969 -0.000094 0.000054 0.000092
8 N 1.729480 -3.288376 -0.280663 -0.000049 0.000042 0.000018
9 O 3.711923 -3.425068 -1.501989 0.000039 -0.000021 -0.000023
10 O 0.663866 -5.093399 0.763348 0.000013 -0.000004 0.000004
11 O 4.436840 1.448876 -0.557628 -0.000022 0.000014 0.000050
12 H -6.659212 3.073719 0.929230 -0.000006 -0.000024 0.000005
13 H -3.075196 5.564439 0.472349 -0.000142 0.000168 0.000238
14 H 1.546910 5.528031 -0.149123 0.000000 0.000000 0.000000
15 H -3.094591 -2.589389 0.486250 0.000000 0.000000 0.000000
16 H 5.034846 3.184163 -0.483877 0.000000 0.000000 0.000000
atom: 13 xyz: 3(-) wall time: 21282.6 date: Wed Apr 7 15:56:54 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.73567E-07
Largest S eigenvalue : 8.23945E-06
Time after variat. SCF: 21286.2
Time prior to 1st pass: 21286.3
Total DFT energy = -586.756000573630
One electron energy = -1984.777812387625
Coulomb energy = 876.182685653751
Exchange-Corr. energy = -74.951520824481
Nuclear repulsion energy = 596.790646984725
Numeric. integr. density = 79.999992452966
Total iterative time = 84.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.991290 1.367876 0.839863 0.000049 0.000018 0.000025
2 C -3.423344 1.482212 0.493440 -0.000014 -0.000048 -0.000027
3 C -2.083230 3.760580 0.316979 -0.000096 0.000162 0.000281
4 C 0.522497 3.739516 -0.037583 -0.000038 0.000070 -0.000018
5 C 1.881177 1.473847 -0.256450 -0.000018 -0.000033 -0.000081
6 C 0.496433 -0.798033 -0.076111 0.000072 -0.000018 -0.000016
7 C -2.112130 -0.791354 0.318969 -0.000115 0.000042 0.000004
8 N 1.729480 -3.288376 -0.280663 -0.000121 -0.000005 0.000080
9 O 3.711923 -3.425068 -1.501989 0.000084 -0.000027 -0.000047
10 O 0.663866 -5.093399 0.763348 0.000037 0.000033 -0.000018
11 O 4.436840 1.448876 -0.557628 -0.000018 0.000019 0.000049
12 H -6.659212 3.073719 0.929230 -0.000005 -0.000024 -0.000004
13 H -3.075196 5.564439 0.452349 0.000136 -0.000179 -0.000203
14 H 1.546910 5.528031 -0.149123 0.000000 0.000000 0.000000
15 H -3.094591 -2.589389 0.486250 0.000000 0.000000 0.000000
16 H 5.034846 3.184163 -0.483877 0.000000 0.000000 0.000000
atom: 14 xyz: 1(+) wall time: 21452.4 date: Wed Apr 7 15:59:43 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.73266E-07
Largest S eigenvalue : 8.23444E-06
Time after variat. SCF: 21456.0
Time prior to 1st pass: 21456.1
Total DFT energy = -586.755994635508
One electron energy = -1984.751195756911
Coulomb energy = 876.167602463606
Exchange-Corr. energy = -74.950401418443
Nuclear repulsion energy = 596.778000076240
Numeric. integr. density = 79.999992442627
Total iterative time = 84.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.991290 1.367876 0.839863 0.000039 0.000003 -0.000004
2 C -3.423344 1.482212 0.493440 -0.000058 -0.000038 0.000026
3 C -2.083230 3.760580 0.316979 -0.000120 -0.000277 -0.000014
4 C 0.522497 3.739516 -0.037583 -0.001157 -0.001057 0.000097
5 C 1.881177 1.473847 -0.256450 0.000055 0.000077 -0.000016
6 C 0.496433 -0.798033 -0.076111 0.000024 -0.000019 -0.000005
7 C -2.112130 -0.791354 0.318969 -0.000101 0.000052 0.000045
8 N 1.729480 -3.288376 -0.280663 -0.000099 0.000018 0.000062
9 O 3.711923 -3.425068 -1.501989 0.000060 -0.000024 -0.000035
10 O 0.663866 -5.093399 0.763348 0.000039 0.000042 -0.000020
11 O 4.436840 1.448876 -0.557628 0.000030 0.000018 0.000039
12 H -6.659212 3.073719 0.929230 -0.000001 -0.000025 -0.000000
13 H -3.075196 5.564439 0.462349 0.000005 0.000002 0.000011
14 H 1.556910 5.528031 -0.149123 0.001222 0.001212 -0.000112
15 H -3.094591 -2.589389 0.486250 0.000000 0.000000 0.000000
16 H 5.034846 3.184163 -0.483877 0.000000 0.000000 0.000000
atom: 14 xyz: 1(-) wall time: 21628.1 date: Wed Apr 7 16:02:39 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.74058E-07
Largest S eigenvalue : 8.23433E-06
Time after variat. SCF: 21631.8
Time prior to 1st pass: 21631.9
Total DFT energy = -586.755994372125
One electron energy = -1984.796840655067
Coulomb energy = 876.193317098368
Exchange-Corr. energy = -74.952358578016
Nuclear repulsion energy = 596.799887762590
Numeric. integr. density = 79.999992517445
Total iterative time = 84.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.991290 1.367876 0.839863 0.000036 0.000034 -0.000005
2 C -3.423344 1.482212 0.493440 0.000028 -0.000022 0.000000
3 C -2.083230 3.760580 0.316979 0.000161 0.000297 -0.000048
4 C 0.522497 3.739516 -0.037583 0.001112 0.001138 -0.000098
5 C 1.881177 1.473847 -0.256450 -0.000052 -0.000142 -0.000017
6 C 0.496433 -0.798033 -0.076111 0.000117 -0.000027 -0.000033
7 C -2.112130 -0.791354 0.318969 -0.000108 0.000044 0.000050
8 N 1.729480 -3.288376 -0.280663 -0.000076 0.000017 0.000039
9 O 3.711923 -3.425068 -1.501989 0.000065 -0.000025 -0.000036
10 O 0.663866 -5.093399 0.763348 0.000013 -0.000010 0.000005
11 O 4.436840 1.448876 -0.557628 -0.000071 0.000015 0.000060
12 H -6.659212 3.073719 0.929230 -0.000011 -0.000024 0.000001
13 H -3.075196 5.564439 0.462349 -0.000005 -0.000025 0.000022
14 H 1.536910 5.528031 -0.149123 -0.001234 -0.001227 0.000128
15 H -3.094591 -2.589389 0.486250 0.000000 0.000000 0.000000
16 H 5.034846 3.184163 -0.483877 0.000000 0.000000 0.000000
atom: 14 xyz: 2(+) wall time: 21801.0 date: Wed Apr 7 16:05:32 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.73301E-07
Largest S eigenvalue : 8.23654E-06
Time after variat. SCF: 21804.6
Time prior to 1st pass: 21804.6
Total DFT energy = -586.755988132500
One electron energy = -1984.722282640560
Coulomb energy = 876.153787273915
Exchange-Corr. energy = -74.949769077432
Nuclear repulsion energy = 596.762276311579
Numeric. integr. density = 79.999992062764
Total iterative time = 136.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.991290 1.367876 0.839863 0.000036 0.000019 -0.000004
2 C -3.423344 1.482212 0.493440 -0.000007 -0.000001 0.000011
3 C -2.083230 3.760580 0.316979 0.000032 0.000043 -0.000032
4 C 0.522497 3.739516 -0.037583 -0.001123 -0.002471 0.000118
5 C 1.881177 1.473847 -0.256450 -0.000160 -0.000223 0.000001
6 C 0.496433 -0.798033 -0.076111 0.000122 -0.000047 -0.000030
7 C -2.112130 -0.791354 0.318969 -0.000100 0.000046 0.000047
8 N 1.729480 -3.288376 -0.280663 -0.000146 -0.000005 0.000079
9 O 3.711923 -3.425068 -1.501989 0.000093 -0.000027 -0.000051
10 O 0.663866 -5.093399 0.763348 0.000040 0.000026 -0.000015
11 O 4.436840 1.448876 -0.557628 -0.000031 0.000044 0.000051
12 H -6.659212 3.073719 0.929230 -0.000004 -0.000026 0.000000
13 H -3.075196 5.564439 0.462349 0.000000 -0.000009 0.000016
14 H 1.546910 5.538031 -0.149123 0.001181 0.002655 -0.000119
15 H -3.094591 -2.589389 0.486250 0.000000 0.000000 0.000000
16 H 5.034846 3.184163 -0.483877 0.000000 0.000000 0.000000
atom: 14 xyz: 2(-) wall time: 22024.7 date: Wed Apr 7 16:09:16 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.74031E-07
Largest S eigenvalue : 8.23224E-06
Time after variat. SCF: 22028.4
Time prior to 1st pass: 22028.4
Total DFT energy = -586.755988104888
One electron energy = -1984.825962426299
Coulomb energy = 876.207239434535
Exchange-Corr. energy = -74.953004570556
Nuclear repulsion energy = 596.815739457432
Numeric. integr. density = 79.999992915460
Total iterative time = 142.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.991290 1.367876 0.839863 0.000039 0.000017 -0.000005
2 C -3.423344 1.482212 0.493440 -0.000023 -0.000057 0.000015
3 C -2.083230 3.760580 0.316979 0.000006 -0.000026 -0.000029
4 C 0.522497 3.739516 -0.037583 0.001122 0.002595 -0.000123
5 C 1.881177 1.473847 -0.256450 0.000166 0.000161 -0.000033
6 C 0.496433 -0.798033 -0.076111 0.000020 0.000001 -0.000008
7 C -2.112130 -0.791354 0.318969 -0.000110 0.000050 0.000049
8 N 1.729480 -3.288376 -0.280663 -0.000024 0.000044 0.000019
9 O 3.711923 -3.425068 -1.501989 0.000029 -0.000022 -0.000019
10 O 0.663866 -5.093399 0.763348 0.000010 0.000002 0.000002
11 O 4.436840 1.448876 -0.557628 -0.000009 -0.000013 0.000047
12 H -6.659212 3.073719 0.929230 -0.000008 -0.000022 0.000001
13 H -3.075196 5.564439 0.462349 0.000001 -0.000015 0.000015
14 H 1.546910 5.518031 -0.149123 -0.001239 -0.002713 0.000138
15 H -3.094591 -2.589389 0.486250 0.000000 0.000000 0.000000
16 H 5.034846 3.184163 -0.483877 0.000000 0.000000 0.000000
atom: 14 xyz: 3(+) wall time: 22254.2 date: Wed Apr 7 16:13:05 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.72645E-07
Largest S eigenvalue : 8.23659E-06
Time after variat. SCF: 22257.9
Time prior to 1st pass: 22258.0
Total DFT energy = -586.756000413880
One electron energy = -1984.776600358389
Coulomb energy = 876.182053144492
Exchange-Corr. energy = -74.951480721514
Nuclear repulsion energy = 596.790027521531
Numeric. integr. density = 79.999992554852
Total iterative time = 85.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.991290 1.367876 0.839863 0.000041 0.000021 -0.000001
2 C -3.423344 1.482212 0.493440 -0.000002 -0.000033 0.000070
3 C -2.083230 3.760580 0.316979 0.000042 0.000048 -0.000016
4 C 0.522497 3.739516 -0.037583 0.000069 0.000146 -0.000284
5 C 1.881177 1.473847 -0.256450 -0.000008 -0.000054 0.000023
6 C 0.496433 -0.798033 -0.076111 0.000082 -0.000030 0.000018
7 C -2.112130 -0.791354 0.318969 -0.000110 0.000050 0.000038
8 N 1.729480 -3.288376 -0.280663 -0.000115 0.000004 0.000070
9 O 3.711923 -3.425068 -1.501989 0.000080 -0.000025 -0.000045
10 O 0.663866 -5.093399 0.763348 0.000033 0.000025 -0.000015
11 O 4.436840 1.448876 -0.557628 -0.000025 0.000018 0.000014
12 H -6.659212 3.073719 0.929230 -0.000005 -0.000025 -0.000000
13 H -3.075196 5.564439 0.462349 -0.000005 -0.000013 -0.000020
14 H 1.546910 5.528031 -0.139123 -0.000123 -0.000120 0.000214
15 H -3.094591 -2.589389 0.486250 0.000000 0.000000 0.000000
16 H 5.034846 3.184163 -0.483877 0.000000 0.000000 0.000000
atom: 14 xyz: 3(-) wall time: 22428.8 date: Wed Apr 7 16:16:00 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.74836E-07
Largest S eigenvalue : 8.23230E-06
Time after variat. SCF: 22432.4
Time prior to 1st pass: 22432.5
Total DFT energy = -586.756000596130
One electron energy = -1984.771296728782
Coulomb energy = 876.178800344550
Exchange-Corr. energy = -74.951273161642
Nuclear repulsion energy = 596.787768949744
Numeric. integr. density = 79.999992413592
Total iterative time = 86.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.991290 1.367876 0.839863 0.000035 0.000016 -0.000008
2 C -3.423344 1.482212 0.493440 -0.000029 -0.000027 -0.000044
3 C -2.083230 3.760580 0.316979 -0.000005 -0.000029 -0.000044
4 C 0.522497 3.739516 -0.037583 -0.000121 -0.000097 0.000286
5 C 1.881177 1.473847 -0.256450 0.000012 -0.000011 -0.000055
6 C 0.496433 -0.798033 -0.076111 0.000057 -0.000017 -0.000055
7 C -2.112130 -0.791354 0.318969 -0.000099 0.000046 0.000058
8 N 1.729480 -3.288376 -0.280663 -0.000060 0.000031 0.000031
9 O 3.711923 -3.425068 -1.501989 0.000044 -0.000023 -0.000026
10 O 0.663866 -5.093399 0.763348 0.000019 0.000007 -0.000001
11 O 4.436840 1.448876 -0.557628 -0.000014 0.000014 0.000085
12 H -6.659212 3.073719 0.929230 -0.000006 -0.000024 0.000001
13 H -3.075196 5.564439 0.462349 0.000005 -0.000010 0.000052
14 H 1.546910 5.528031 -0.159123 0.000118 0.000137 -0.000203
15 H -3.094591 -2.589389 0.486250 0.000000 0.000000 0.000000
16 H 5.034846 3.184163 -0.483877 0.000000 0.000000 0.000000
atom: 15 xyz: 1(+) wall time: 22607.9 date: Wed Apr 7 16:18:59 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.74355E-07
Largest S eigenvalue : 8.24391E-06
Time after variat. SCF: 22611.5
Time prior to 1st pass: 22611.6
Total DFT energy = -586.755995264872
One electron energy = -1984.808455003673
Coulomb energy = 876.197587069601
Exchange-Corr. energy = -74.952268732123
Nuclear repulsion energy = 596.807141401324
Numeric. integr. density = 79.999992715057
Total iterative time = 144.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.991290 1.367876 0.839863 0.000041 0.000006 -0.000009
2 C -3.423344 1.482212 0.493440 0.000104 0.000105 0.000003
3 C -2.083230 3.760580 0.316979 0.000016 0.000041 -0.000023
4 C 0.522497 3.739516 -0.037583 -0.000034 0.000034 -0.000001
5 C 1.881177 1.473847 -0.256450 -0.000034 0.000004 -0.000003
6 C 0.496433 -0.798033 -0.076111 -0.000032 -0.000270 0.000004
7 C -2.112130 -0.791354 0.318969 -0.001269 -0.001127 0.000195
8 N 1.729480 -3.288376 -0.280663 -0.000102 -0.000030 0.000065
9 O 3.711923 -3.425068 -1.501989 0.000082 -0.000022 -0.000050
10 O 0.663866 -5.093399 0.763348 0.000041 0.000037 -0.000013
11 O 4.436840 1.448876 -0.557628 -0.000028 0.000002 0.000051
12 H -6.659212 3.073719 0.929230 -0.000006 -0.000025 -0.000000
13 H -3.075196 5.564439 0.462349 0.000006 -0.000007 0.000015
14 H 1.546910 5.528031 -0.149123 -0.000009 -0.000005 0.000007
15 H -3.084591 -2.589389 0.486250 0.001213 0.001251 -0.000201
16 H 5.034846 3.184163 -0.483877 0.000000 0.000000 0.000000
atom: 15 xyz: 1(-) wall time: 22837.3 date: Wed Apr 7 16:22:48 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.72977E-07
Largest S eigenvalue : 8.22472E-06
Time after variat. SCF: 22841.1
Time prior to 1st pass: 22841.2
Total DFT energy = -586.755995968335
One electron energy = -1984.739608703342
Coulomb energy = 876.163339302347
Exchange-Corr. energy = -74.950491917803
Nuclear repulsion energy = 596.770765350463
Numeric. integr. density = 79.999992246018
Total iterative time = 142.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.991290 1.367876 0.839863 0.000034 0.000030 0.000001
2 C -3.423344 1.482212 0.493440 -0.000134 -0.000164 0.000023
3 C -2.083230 3.760580 0.316979 0.000023 -0.000022 -0.000038
4 C 0.522497 3.739516 -0.037583 -0.000012 0.000029 0.000001
5 C 1.881177 1.473847 -0.256450 0.000040 -0.000068 -0.000029
6 C 0.496433 -0.798033 -0.076111 0.000172 0.000222 -0.000041
7 C -2.112130 -0.791354 0.318969 0.001062 0.001207 -0.000097
8 N 1.729480 -3.288376 -0.280663 -0.000069 0.000068 0.000033
9 O 3.711923 -3.425068 -1.501989 0.000041 -0.000027 -0.000020
10 O 0.663866 -5.093399 0.763348 0.000008 -0.000008 -0.000001
11 O 4.436840 1.448876 -0.557628 -0.000013 0.000031 0.000048
12 H -6.659212 3.073719 0.929230 -0.000006 -0.000023 0.000002
13 H -3.075196 5.564439 0.462349 -0.000007 -0.000016 0.000017
14 H 1.546910 5.528031 -0.149123 -0.000003 0.000009 0.000007
15 H -3.104591 -2.589389 0.486250 -0.001160 -0.001279 0.000134
16 H 5.034846 3.184163 -0.483877 0.000000 0.000000 0.000000
atom: 15 xyz: 2(+) wall time: 23070.8 date: Wed Apr 7 16:26:42 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.74601E-07
Largest S eigenvalue : 8.22988E-06
Time after variat. SCF: 23074.6
Time prior to 1st pass: 23074.7
Total DFT energy = -586.755987658867
One electron energy = -1984.814640293099
Coulomb energy = 876.200770404954
Exchange-Corr. energy = -74.952955175529
Nuclear repulsion energy = 596.810837404808
Numeric. integr. density = 79.999992798391
Total iterative time = 144.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.991290 1.367876 0.839863 0.000017 0.000034 -0.000003
2 C -3.423344 1.482212 0.493440 -0.000145 -0.000192 0.000035
3 C -2.083230 3.760580 0.316979 0.000066 -0.000015 -0.000035
4 C 0.522497 3.739516 -0.037583 -0.000016 0.000031 -0.000001
5 C 1.881177 1.473847 -0.256450 0.000017 -0.000006 -0.000019
6 C 0.496433 -0.798033 -0.076111 0.000062 0.000019 -0.000018
7 C -2.112130 -0.791354 0.318969 -0.001309 -0.002614 0.000245
8 N 1.729480 -3.288376 -0.280663 -0.000041 0.000039 0.000021
9 O 3.711923 -3.425068 -1.501989 0.000038 -0.000022 -0.000018
10 O 0.663866 -5.093399 0.763348 0.000032 -0.000042 0.000003
11 O 4.436840 1.448876 -0.557628 -0.000022 0.000020 0.000049
12 H -6.659212 3.073719 0.929230 -0.000007 -0.000019 0.000000
13 H -3.075196 5.564439 0.462349 -0.000005 -0.000022 0.000016
14 H 1.546910 5.528031 -0.149123 -0.000011 -0.000007 0.000008
15 H -3.094591 -2.579389 0.486250 0.001311 0.002791 -0.000246
16 H 5.034846 3.184163 -0.483877 0.000000 0.000000 0.000000
atom: 15 xyz: 2(-) wall time: 23304.6 date: Wed Apr 7 16:30:36 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.72727E-07
Largest S eigenvalue : 8.23889E-06
Time after variat. SCF: 23308.2
Time prior to 1st pass: 23308.3
Total DFT energy = -586.755987510466
One electron energy = -1984.733557878464
Coulomb energy = 876.160217691046
Exchange-Corr. energy = -74.949818282360
Nuclear repulsion energy = 596.767170959312
Numeric. integr. density = 79.999992160257
Total iterative time = 143.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.991290 1.367876 0.839863 0.000058 0.000003 -0.000006
2 C -3.423344 1.482212 0.493440 0.000112 0.000132 -0.000009
3 C -2.083230 3.760580 0.316979 -0.000027 0.000033 -0.000026
4 C 0.522497 3.739516 -0.037583 -0.000029 0.000031 0.000001
5 C 1.881177 1.473847 -0.256450 -0.000012 -0.000058 -0.000014
6 C 0.496433 -0.798033 -0.076111 0.000081 -0.000063 -0.000020
7 C -2.112130 -0.791354 0.318969 0.001055 0.002647 -0.000141
8 N 1.729480 -3.288376 -0.280663 -0.000127 -0.000001 0.000076
9 O 3.711923 -3.425068 -1.501989 0.000083 -0.000026 -0.000051
10 O 0.663866 -5.093399 0.763348 0.000017 0.000070 -0.000017
11 O 4.436840 1.448876 -0.557628 -0.000018 0.000013 0.000049
12 H -6.659212 3.073719 0.929230 -0.000004 -0.000029 0.000001
13 H -3.075196 5.564439 0.462349 0.000004 0.000002 0.000016
14 H 1.546910 5.528031 -0.149123 -0.000001 0.000011 0.000006
15 H -3.094591 -2.599389 0.486250 -0.001213 -0.002778 0.000174
16 H 5.034846 3.184163 -0.483877 0.000000 0.000000 0.000000
atom: 15 xyz: 3(+) wall time: 23537.7 date: Wed Apr 7 16:34:29 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.73491E-07
Largest S eigenvalue : 8.22901E-06
Time after variat. SCF: 23541.4
Time prior to 1st pass: 23541.5
Total DFT energy = -586.756000529673
One electron energy = -1984.769700512626
Coulomb energy = 876.178539975094
Exchange-Corr. energy = -74.951252547071
Nuclear repulsion energy = 596.786412554930
Numeric. integr. density = 79.999992399562
Total iterative time = 86.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.991290 1.367876 0.839863 0.000030 0.000019 -0.000036
2 C -3.423344 1.482212 0.493440 -0.000019 -0.000049 0.000075
3 C -2.083230 3.760580 0.316979 0.000032 0.000005 0.000014
4 C 0.522497 3.739516 -0.037583 -0.000027 0.000033 -0.000009
5 C 1.881177 1.473847 -0.256450 0.000011 -0.000030 0.000021
6 C 0.496433 -0.798033 -0.076111 0.000103 0.000004 0.000014
7 C -2.112130 -0.791354 0.318969 0.000034 0.000243 -0.000293
8 N 1.729480 -3.288376 -0.280663 -0.000153 -0.000002 0.000043
9 O 3.711923 -3.425068 -1.501989 0.000107 -0.000029 -0.000054
10 O 0.663866 -5.093399 0.763348 0.000036 0.000049 -0.000022
11 O 4.436840 1.448876 -0.557628 -0.000018 0.000020 0.000056
12 H -6.659212 3.073719 0.929230 -0.000007 -0.000024 -0.000006
13 H -3.075196 5.564439 0.462349 -0.000001 -0.000015 0.000012
14 H 1.546910 5.528031 -0.149123 -0.000007 0.000000 0.000008
15 H -3.094591 -2.589389 0.496250 -0.000139 -0.000231 0.000216
16 H 5.034846 3.184163 -0.483877 0.000000 0.000000 0.000000
atom: 15 xyz: 3(-) wall time: 23710.6 date: Wed Apr 7 16:37:22 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.73937E-07
Largest S eigenvalue : 8.23987E-06
Time after variat. SCF: 23714.4
Time prior to 1st pass: 23714.4
Total DFT energy = -586.755999865660
One electron energy = -1984.778179278112
Coulomb energy = 876.182307292460
Exchange-Corr. energy = -74.951500288509
Nuclear repulsion energy = 596.791372408501
Numeric. integr. density = 79.999992570469
Total iterative time = 83.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.991290 1.367876 0.839863 0.000046 0.000017 0.000027
2 C -3.423344 1.482212 0.493440 -0.000010 -0.000011 -0.000049
3 C -2.083230 3.760580 0.316979 0.000006 0.000014 -0.000075
4 C 0.522497 3.739516 -0.037583 -0.000017 0.000030 0.000009
5 C 1.881177 1.473847 -0.256450 -0.000008 -0.000033 -0.000054
6 C 0.496433 -0.798033 -0.076111 0.000036 -0.000050 -0.000052
7 C -2.112130 -0.791354 0.318969 -0.000237 -0.000134 0.000386
8 N 1.729480 -3.288376 -0.280663 -0.000018 0.000038 0.000055
9 O 3.711923 -3.425068 -1.501989 0.000016 -0.000020 -0.000017
10 O 0.663866 -5.093399 0.763348 0.000014 -0.000020 0.000008
11 O 4.436840 1.448876 -0.557628 -0.000022 0.000013 0.000043
12 H -6.659212 3.073719 0.929230 -0.000004 -0.000024 0.000007
13 H -3.075196 5.564439 0.462349 0.000001 -0.000008 0.000020
14 H 1.546910 5.528031 -0.149123 -0.000005 0.000004 0.000006
15 H -3.094591 -2.589389 0.476250 0.000188 0.000174 -0.000277
16 H 5.034846 3.184163 -0.483877 0.000000 0.000000 0.000000
atom: 16 xyz: 1(+) wall time: 23890.7 date: Wed Apr 7 16:40:22 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.73667E-07
Largest S eigenvalue : 8.23792E-06
Time after variat. SCF: 23894.4
Time prior to 1st pass: 23894.5
Total DFT energy = -586.755996051121
One electron energy = -1984.737352776057
Coulomb energy = 876.164205755465
Exchange-Corr. energy = -74.950494315502
Nuclear repulsion energy = 596.767645284973
Numeric. integr. density = 79.999992360232
Total iterative time = 143.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.991290 1.367876 0.839863 0.000038 0.000019 -0.000005
2 C -3.423344 1.482212 0.493440 -0.000015 -0.000019 0.000013
3 C -2.083230 3.760580 0.316979 0.000016 0.000015 -0.000029
4 C 0.522497 3.739516 -0.037583 0.000013 0.000006 -0.000005
5 C 1.881177 1.473847 -0.256450 -0.000273 -0.000504 -0.000021
6 C 0.496433 -0.798033 -0.076111 0.000019 0.000015 -0.000011
7 C -2.112130 -0.791354 0.318969 -0.000094 0.000021 0.000048
8 N 1.729480 -3.288376 -0.280663 -0.000095 0.000007 0.000058
9 O 3.711923 -3.425068 -1.501989 0.000067 -0.000016 -0.000035
10 O 0.663866 -5.093399 0.763348 0.000029 0.000025 -0.000013
11 O 4.436840 1.448876 -0.557628 -0.000799 -0.000976 0.000044
12 H -6.659212 3.073719 0.929230 -0.000009 -0.000023 0.000001
13 H -3.075196 5.564439 0.462349 0.000003 -0.000013 0.000016
14 H 1.546910 5.528031 -0.149123 -0.000009 0.000023 0.000007
15 H -3.094591 -2.589389 0.486250 0.000021 -0.000026 -0.000031
16 H 5.044846 3.184163 -0.483877 0.001088 0.001446 -0.000036
atom: 16 xyz: 1(-) wall time: 24126.0 date: Wed Apr 7 16:44:17 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.73650E-07
Largest S eigenvalue : 8.23089E-06
Time after variat. SCF: 24129.6
Time prior to 1st pass: 24129.7
Total DFT energy = -586.755996376394
One electron energy = -1984.810624473364
Coulomb energy = 876.196687072443
Exchange-Corr. energy = -74.952262475138
Nuclear repulsion energy = 596.810203499665
Numeric. integr. density = 79.999992616673
Total iterative time = 142.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.991290 1.367876 0.839863 0.000037 0.000017 -0.000004
2 C -3.423344 1.482212 0.493440 -0.000015 -0.000041 0.000013
3 C -2.083230 3.760580 0.316979 0.000023 0.000004 -0.000031
4 C 0.522497 3.739516 -0.037583 -0.000058 0.000057 0.000005
5 C 1.881177 1.473847 -0.256450 0.000279 0.000442 -0.000012
6 C 0.496433 -0.798033 -0.076111 0.000122 -0.000060 -0.000027
7 C -2.112130 -0.791354 0.318969 -0.000116 0.000075 0.000048
8 N 1.729480 -3.288376 -0.280663 -0.000075 0.000031 0.000040
9 O 3.711923 -3.425068 -1.501989 0.000055 -0.000032 -0.000035
10 O 0.663866 -5.093399 0.763348 0.000020 0.000004 -0.000001
11 O 4.436840 1.448876 -0.557628 0.000746 0.001010 0.000055
12 H -6.659212 3.073719 0.929230 -0.000002 -0.000025 0.000000
13 H -3.075196 5.564439 0.462349 -0.000003 -0.000011 0.000016
14 H 1.546910 5.528031 -0.149123 -0.000004 -0.000018 0.000007
15 H -3.094591 -2.589389 0.486250 0.000034 -0.000020 -0.000034
16 H 5.024846 3.184163 -0.483877 -0.001044 -0.001433 -0.000040
atom: 16 xyz: 2(+) wall time: 24361.8 date: Wed Apr 7 16:48:13 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.74212E-07
Largest S eigenvalue : 8.22763E-06
Time after variat. SCF: 24365.4
Time prior to 1st pass: 24365.5
Total DFT energy = -586.755979732915
One electron energy = -1984.721678988601
Coulomb energy = 876.155054380789
Exchange-Corr. energy = -74.949140332988
Nuclear repulsion energy = 596.759785207885
Numeric. integr. density = 79.999991569870
Total iterative time = 138.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.991290 1.367876 0.839863 0.000033 0.000014 -0.000004
2 C -3.423344 1.482212 0.493440 -0.000018 -0.000021 0.000014
3 C -2.083230 3.760580 0.316979 0.000019 0.000010 -0.000030
4 C 0.522497 3.739516 -0.037583 0.000052 0.000060 -0.000008
5 C 1.881177 1.473847 -0.256450 0.000019 -0.000067 -0.000015
6 C 0.496433 -0.798033 -0.076111 0.000095 0.000022 -0.000024
7 C -2.112130 -0.791354 0.318969 -0.000091 0.000026 0.000044
8 N 1.729480 -3.288376 -0.280663 -0.000072 -0.000007 0.000040
9 O 3.711923 -3.425068 -1.501989 0.000043 -0.000037 -0.000036
10 O 0.663866 -5.093399 0.763348 0.000027 0.000027 -0.000004
11 O 4.436840 1.448876 -0.557628 -0.001527 -0.004273 -0.000113
12 H -6.659212 3.073719 0.929230 -0.000008 -0.000020 0.000001
13 H -3.075196 5.564439 0.462349 -0.000001 -0.000008 0.000016
14 H 1.546910 5.528031 -0.149123 -0.000021 -0.000007 0.000008
15 H -3.094591 -2.589389 0.486250 0.000024 -0.000026 -0.000032
16 H 5.034846 3.194163 -0.483877 0.001425 0.004308 0.000143
atom: 16 xyz: 2(-) wall time: 24583.2 date: Wed Apr 7 16:51:54 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.73110E-07
Largest S eigenvalue : 8.24121E-06
Time after variat. SCF: 24587.0
Time prior to 1st pass: 24587.0
Total DFT energy = -586.755979326934
One electron energy = -1984.826664934001
Coulomb energy = 876.206004471681
Exchange-Corr. energy = -74.953645639712
Nuclear repulsion energy = 596.818326775098
Numeric. integr. density = 79.999993426317
Total iterative time = 142.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.991290 1.367876 0.839863 0.000042 0.000022 -0.000005
2 C -3.423344 1.482212 0.493440 -0.000012 -0.000038 0.000012
3 C -2.083230 3.760580 0.316979 0.000020 0.000009 -0.000031
4 C 0.522497 3.739516 -0.037583 -0.000098 0.000002 0.000008
5 C 1.881177 1.473847 -0.256450 -0.000018 0.000001 -0.000018
6 C 0.496433 -0.798033 -0.076111 0.000045 -0.000068 -0.000013
7 C -2.112130 -0.791354 0.318969 -0.000119 0.000070 0.000052
8 N 1.729480 -3.288376 -0.280663 -0.000099 0.000045 0.000058
9 O 3.711923 -3.425068 -1.501989 0.000080 -0.000011 -0.000035
10 O 0.663866 -5.093399 0.763348 0.000023 0.000002 -0.000010
11 O 4.436840 1.448876 -0.557628 0.001557 0.004457 0.000220
12 H -6.659212 3.073719 0.929230 -0.000003 -0.000028 0.000000
13 H -3.075196 5.564439 0.462349 0.000001 -0.000015 0.000016
14 H 1.546910 5.528031 -0.149123 0.000009 0.000011 0.000006
15 H -3.094591 -2.589389 0.486250 0.000031 -0.000019 -0.000033
16 H 5.034846 3.174163 -0.483877 -0.001459 -0.004440 -0.000228
atom: 16 xyz: 3(+) wall time: 24816.6 date: Wed Apr 7 16:55:48 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.74620E-07
Largest S eigenvalue : 8.23832E-06
Time after variat. SCF: 24820.3
Time prior to 1st pass: 24820.3
Total DFT energy = -586.756001613549
One electron energy = -1984.773778946522
Coulomb energy = 876.180152636790
Exchange-Corr. energy = -74.951335042096
Nuclear repulsion energy = 596.788959738280
Numeric. integr. density = 79.999992323739
Total iterative time = 84.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.991290 1.367876 0.839863 0.000025 0.000017 -0.000003
2 C -3.423344 1.482212 0.493440 -0.000006 -0.000031 0.000014
3 C -2.083230 3.760580 0.316979 0.000032 0.000015 -0.000042
4 C 0.522497 3.739516 -0.037583 -0.000019 0.000024 -0.000008
5 C 1.881177 1.473847 -0.256450 0.000034 0.000022 -0.000043
6 C 0.496433 -0.798033 -0.076111 0.000102 -0.000001 0.000001
7 C -2.112130 -0.791354 0.318969 -0.000097 0.000044 0.000057
8 N 1.729480 -3.288376 -0.280663 -0.000133 -0.000009 0.000078
9 O 3.711923 -3.425068 -1.501989 0.000083 -0.000040 -0.000046
10 O 0.663866 -5.093399 0.763348 0.000045 0.000045 -0.000028
11 O 4.436840 1.448876 -0.557628 -0.000094 -0.000225 -0.000006
12 H -6.659212 3.073719 0.929230 -0.000007 -0.000022 0.000001
13 H -3.075196 5.564439 0.462349 -0.000002 -0.000011 0.000016
14 H 1.546910 5.528031 -0.149123 -0.000011 -0.000006 0.000013
15 H -3.094591 -2.589389 0.486250 0.000026 -0.000024 -0.000032
16 H 5.034846 3.184163 -0.473877 0.000024 0.000203 0.000026
atom: 16 xyz: 3(-) wall time: 24994.4 date: Wed Apr 7 16:58:45 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.72727E-07
Largest S eigenvalue : 8.23075E-06
Time after variat. SCF: 24998.1
Time prior to 1st pass: 24998.2
Total DFT energy = -586.756000868926
One electron energy = -1984.774226068461
Coulomb energy = 876.180887710180
Exchange-Corr. energy = -74.951442090381
Nuclear repulsion energy = 596.788779579736
Numeric. integr. density = 79.999992635721
Total iterative time = 86.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.991290 1.367876 0.839863 0.000053 0.000020 -0.000007
2 C -3.423344 1.482212 0.493440 -0.000026 -0.000028 0.000012
3 C -2.083230 3.760580 0.316979 0.000004 0.000001 -0.000019
4 C 0.522497 3.739516 -0.037583 -0.000025 0.000041 0.000007
5 C 1.881177 1.473847 -0.256450 -0.000043 -0.000088 0.000012
6 C 0.496433 -0.798033 -0.076111 0.000038 -0.000046 -0.000038
7 C -2.112130 -0.791354 0.318969 -0.000114 0.000053 0.000039
8 N 1.729480 -3.288376 -0.280663 -0.000057 0.000034 0.000033
9 O 3.711923 -3.425068 -1.501989 0.000051 -0.000009 -0.000031
10 O 0.663866 -5.093399 0.763348 0.000012 -0.000005 0.000008
11 O 4.436840 1.448876 -0.557628 0.000054 0.000232 0.000100
12 H -6.659212 3.073719 0.929230 -0.000003 -0.000027 -0.000000
13 H -3.075196 5.564439 0.462349 0.000002 -0.000013 0.000016
14 H 1.546910 5.528031 -0.149123 -0.000001 0.000011 0.000001
15 H -3.094591 -2.589389 0.486250 0.000032 -0.000018 -0.000033
16 H 5.034846 3.184163 -0.493877 0.000022 -0.000158 -0.000099
finite difference hessian delta = 1.00000000000000002E-002
1 2 3 4 5 6 7 8
1 0.4421 -0.1368 -0.0570 -0.2769 -0.0359 0.0309 -0.0381 -0.0044
2 -0.1368 0.5330 0.0185 0.0147 -0.0986 -0.0022 -0.0410 0.0019
3 -0.0570 0.0185 0.0288 0.0329 0.0048 -0.0384 0.0060 0.0006
4 -0.2769 0.0147 0.0329 0.6428 -0.0196 -0.0694 -0.1526 -0.1050
5 -0.0359 -0.0986 0.0048 -0.0196 0.6751 0.0033 -0.0392 -0.2616
6 0.0309 -0.0022 -0.0384 -0.0694 0.0033 0.1432 0.0124 0.0134
7 -0.0381 -0.0410 0.0060 -0.1526 -0.0392 0.0124 0.6617 -0.0283
8 -0.0044 0.0019 0.0006 -0.1050 -0.2616 0.0134 -0.0283 0.6683
9 0.0061 0.0053 0.0053 0.0122 0.0045 -0.0596 -0.0752 0.0064
10 0.0006 0.0060 0.0007 -0.0247 -0.0682 0.0041 -0.3362 0.0273
11 -0.0027 -0.0075 0.0005 -0.0292 0.0311 0.0038 -0.0217 -0.1096
12 0.0018 -0.0003 0.0059 0.0041 0.0112 0.0027 0.0367 -0.0054
13 0.0027 -0.0009 -0.0004 -0.0003 0.0044 -0.0005 -0.0243 0.0279
14 -0.0001 0.0056 0.0001 0.0002 -0.0679 0.0002 0.0660 0.0287
15 -0.0008 -0.0000 -0.0011 0.0002 -0.0008 -0.0020 0.0044 -0.0032
16 -0.0000 -0.0059 0.0003 -0.0229 0.0672 0.0057 -0.0361 -0.0204
17 0.0017 -0.0065 -0.0004 0.0269 0.0196 -0.0032 -0.0181 -0.0137
18 -0.0000 0.0014 0.0036 0.0030 -0.0123 -0.0002 0.0066 0.0037
19 -0.0373 0.0482 0.0060 -0.1534 0.0521 0.0112 0.0489 0.0160
20 0.0132 0.0025 -0.0018 0.1106 -0.2792 -0.0153 -0.0173 -0.0495
21 0.0065 -0.0062 0.0051 0.0121 -0.0048 -0.0631 -0.0073 -0.0030
22 0.0011 0.0019 -0.0000 -0.0063 -0.0054 0.0026 0.0010 -0.0004
23 -0.0062 -0.0007 0.0010 0.0007 0.0112 -0.0006 -0.0077 -0.0033
24 0.0000 -0.0001 0.0006 0.0027 0.0003 0.0071 -0.0003 0.0003
25 -0.0014 0.0001 0.0001 0.0002 0.0046 -0.0018 -0.0026 -0.0011
26 0.0011 -0.0007 -0.0001 0.0009 -0.0005 0.0005 0.0017 0.0008
27 0.0006 -0.0004 -0.0003 0.0003 -0.0008 -0.0003 0.0002 0.0001
28 0.0006 0.0003 -0.0002 0.0019 -0.0014 -0.0001 0.0015 0.0016
29 0.0028 0.0003 -0.0004 -0.0023 -0.0020 -0.0000 0.0017 0.0007
30 -0.0008 -0.0002 0.0002 0.0001 0.0011 -0.0008 -0.0004 -0.0006
31 -0.0122 0.0020 0.0016 0.0113 -0.0028 -0.0012 0.0123 0.0052
32 0.0001 0.0004 0.0001 0.0009 0.0065 -0.0003 -0.0037 -0.0074
33 0.0009 -0.0002 -0.0005 -0.0022 0.0003 -0.0010 0.0005 0.0001
34 -0.0857 0.1134 0.0111 -0.0278 0.0448 0.0032 0.0018 0.0003
35 0.1684 -0.4334 -0.0225 -0.0040 -0.0023 0.0004 -0.0062 0.0036
36 0.0098 -0.0151 -0.0039 0.0060 -0.0068 -0.0044 -0.0001 0.0002
37 0.0045 0.0007 -0.0010 0.0073 -0.0102 -0.0005 -0.1110 0.1066
38 0.0004 0.0026 -0.0000 0.0176 -0.0178 -0.0026 0.1088 -0.2580
39 -0.0012 -0.0000 -0.0029 -0.0001 0.0018 0.0040 0.0118 -0.0158
40 0.0001 -0.0015 0.0001 -0.0043 -0.0008 0.0013 -0.0140 -0.0287
41 -0.0002 0.0001 0.0000 0.0008 0.0028 -0.0002 0.0013 0.0034
42 0.0003 0.0002 0.0004 0.0013 -0.0003 0.0057 0.0023 0.0038
43 0.0004 -0.0012 -0.0005 0.0119 0.0134 -0.0010 -0.0004 0.0032
44 -0.0021 0.0015 0.0001 -0.0128 -0.0162 0.0022 0.0046 -0.0024
45 -0.0008 0.0001 -0.0031 -0.0005 -0.0019 0.0062 0.0013 -0.0004
46 0.0000 0.0001 -0.0000 0.0000 0.0011 -0.0000 -0.0004 0.0005
47 -0.0005 -0.0004 0.0000 -0.0003 0.0008 0.0001 -0.0000 0.0000
48 -0.0014 -0.0002 0.0002 0.0010 -0.0001 0.0001 0.0014 0.0007
9 10 11 12 13 14 15 16
1 0.0061 0.0006 -0.0027 0.0018 0.0027 -0.0001 -0.0008 -0.0000
2 0.0053 0.0060 -0.0075 -0.0003 -0.0009 0.0056 -0.0000 -0.0059
3 0.0053 0.0007 0.0005 0.0059 -0.0004 0.0001 -0.0011 0.0003
4 0.0122 -0.0247 -0.0292 0.0041 -0.0003 0.0002 0.0002 -0.0229
5 0.0045 -0.0682 0.0311 0.0112 0.0044 -0.0679 -0.0008 0.0672
6 -0.0596 0.0041 0.0038 0.0027 -0.0005 0.0002 -0.0020 0.0057
7 -0.0752 -0.3362 -0.0217 0.0367 -0.0243 0.0660 0.0044 -0.0361
8 0.0064 0.0273 -0.1096 -0.0054 0.0279 0.0287 -0.0032 -0.0204
9 0.1195 0.0396 0.0021 -0.0513 0.0038 -0.0088 0.0010 0.0045
10 0.0396 0.6694 0.0286 -0.0750 -0.1508 0.0380 0.0130 0.0448
11 0.0021 0.0286 0.6572 0.0042 0.1026 -0.2579 -0.0174 -0.0175
12 -0.0513 -0.0750 0.0042 0.1160 0.0129 -0.0088 -0.0615 -0.0048
13 0.0038 -0.1508 0.1026 0.0129 0.6550 0.0168 -0.0645 -0.1567
14 -0.0088 0.0380 -0.2579 -0.0088 0.0168 0.6420 0.0073 -0.0486
15 0.0010 0.0130 -0.0174 -0.0615 -0.0645 0.0073 0.1448 0.0130
16 0.0045 0.0448 -0.0175 -0.0048 -0.1567 -0.0486 0.0130 0.6413
17 0.0026 0.0192 -0.0444 -0.0010 -0.0949 -0.2345 0.0068 0.0728
18 -0.0018 -0.0070 0.0028 0.0068 0.0162 0.0026 -0.0597 -0.0916
19 -0.0055 -0.0374 0.0229 0.0057 -0.0198 -0.0612 0.0038 -0.3130
20 0.0024 0.0215 -0.0174 -0.0037 -0.0273 0.0320 0.0039 -0.0314
21 0.0078 0.0044 -0.0031 -0.0014 0.0015 0.0083 0.0042 0.0365
22 -0.0004 -0.0026 -0.0029 0.0026 0.0317 -0.0054 -0.0059 -0.0930
23 0.0006 -0.0009 -0.0051 -0.0007 -0.0021 -0.0335 0.0025 0.0011
24 -0.0011 0.0010 0.0000 0.0060 -0.0085 0.0002 0.0001 -0.0054
25 0.0005 0.0015 -0.0014 -0.0015 -0.0136 -0.0020 0.0026 -0.0365
26 -0.0002 -0.0006 0.0005 -0.0000 0.0009 -0.0002 -0.0008 0.0359
27 0.0002 0.0005 -0.0004 -0.0004 0.0040 0.0023 -0.0008 0.0266
28 0.0001 -0.0003 0.0015 -0.0003 -0.0034 0.0033 0.0003 0.0169
29 -0.0001 -0.0018 -0.0015 -0.0007 0.0116 0.0006 -0.0004 -0.0125
30 0.0000 0.0007 0.0001 -0.0013 0.0000 -0.0010 0.0026 0.0045
31 -0.0006 -0.0495 0.0077 0.0070 -0.3015 0.0316 0.0327 -0.0192
32 0.0003 0.0373 0.0039 -0.0049 -0.0224 -0.0982 -0.0002 -0.0410
33 0.0065 0.0069 -0.0009 0.0081 0.0331 -0.0066 -0.0388 0.0006
34 -0.0002 -0.0010 0.0029 0.0000 -0.0016 0.0000 -0.0004 0.0008
35 0.0009 0.0003 -0.0001 -0.0000 0.0005 -0.0000 -0.0000 -0.0008
36 0.0000 0.0001 -0.0008 -0.0010 0.0006 -0.0000 0.0002 0.0001
37 0.0118 -0.0127 0.0281 0.0021 -0.0048 0.0012 0.0010 0.0010
38 -0.0161 -0.0011 0.0029 0.0001 -0.0011 0.0018 0.0001 -0.0014
39 -0.0313 0.0015 -0.0039 0.0018 0.0020 0.0001 0.0065 -0.0002
40 0.0017 -0.1135 -0.1098 0.0098 0.0054 0.0109 0.0000 -0.0046
41 -0.0002 -0.1122 -0.2533 0.0120 -0.0163 -0.0192 0.0017 0.0051
42 0.0014 0.0095 0.0122 -0.0285 -0.0010 -0.0022 0.0039 0.0013
43 0.0008 -0.0011 0.0003 -0.0001 -0.0037 0.0036 0.0013 -0.0102
44 -0.0004 0.0006 -0.0000 -0.0001 0.0014 0.0026 -0.0002 -0.0010
45 0.0044 -0.0005 0.0001 -0.0009 0.0010 0.0001 0.0038 0.0033
46 0.0001 0.0035 -0.0026 -0.0005 -0.0276 -0.0473 -0.0004 -0.0051
47 0.0000 0.0075 0.0029 -0.0008 0.0018 -0.0034 0.0001 0.0025
48 -0.0012 0.0003 -0.0009 -0.0008 0.0039 0.0055 -0.0028 0.0032
17 18 19 20 21 22 23 24
1 0.0017 -0.0000 -0.0373 0.0132 0.0065 0.0011 -0.0062 0.0000
2 -0.0065 0.0014 0.0482 0.0025 -0.0062 0.0019 -0.0007 -0.0001
3 -0.0004 0.0036 0.0060 -0.0018 0.0051 -0.0000 0.0010 0.0006
4 0.0269 0.0030 -0.1534 0.1106 0.0121 -0.0063 0.0007 0.0027
5 0.0196 -0.0123 0.0521 -0.2792 -0.0048 -0.0054 0.0112 0.0003
6 -0.0032 -0.0002 0.0112 -0.0153 -0.0631 0.0026 -0.0006 0.0071
7 -0.0181 0.0066 0.0489 -0.0173 -0.0073 0.0010 -0.0077 -0.0003
8 -0.0137 0.0037 0.0160 -0.0495 -0.0030 -0.0004 -0.0033 0.0003
9 0.0026 -0.0018 -0.0055 0.0024 0.0078 -0.0004 0.0006 -0.0011
10 0.0192 -0.0070 -0.0374 0.0215 0.0044 -0.0026 -0.0009 0.0010
11 -0.0444 0.0028 0.0229 -0.0174 -0.0031 -0.0029 -0.0051 0.0000
12 -0.0010 0.0068 0.0057 -0.0037 -0.0014 0.0026 -0.0007 0.0060
13 -0.0949 0.0162 -0.0198 -0.0273 0.0015 0.0317 -0.0021 -0.0085
14 -0.2345 0.0026 -0.0612 0.0320 0.0083 -0.0054 -0.0335 0.0002
15 0.0068 -0.0597 0.0038 0.0039 0.0042 -0.0059 0.0025 0.0001
16 0.0728 -0.0916 -0.3130 -0.0314 0.0365 -0.0930 0.0011 -0.0054
17 0.5405 -0.0167 0.0041 -0.1042 0.0028 -0.0014 -0.0999 -0.0025
18 -0.0167 0.1433 0.0399 0.0079 -0.0541 -0.0038 -0.0005 -0.0687
19 0.0041 0.0399 0.6621 0.0115 -0.0802 -0.0229 0.0315 0.0009
20 -0.1042 0.0079 0.0115 0.7039 -0.0066 0.0358 -0.0061 -0.0022
21 0.0028 -0.0541 -0.0802 -0.0066 0.1256 0.0054 -0.0070 -0.0024
22 -0.0014 -0.0038 -0.0229 0.0358 0.0054 0.6339 0.0412 -0.2509
23 -0.0999 -0.0005 0.0315 -0.0061 -0.0070 0.0412 0.5944 -0.1002
24 -0.0025 -0.0687 0.0009 -0.0022 -0.0024 -0.2509 -0.1002 0.3857
25 0.0310 0.0283 0.0038 0.0028 -0.0004 -0.3650 0.0337 0.1768
26 0.0023 -0.0167 -0.0007 -0.0064 -0.0005 0.0514 -0.1232 -0.0199
27 -0.0121 0.0048 -0.0004 -0.0033 0.0027 0.1745 -0.0133 -0.1759
28 -0.0048 0.0021 -0.0081 0.0057 0.0002 -0.1644 -0.1033 0.0777
29 -0.0645 0.0227 -0.0049 -0.0016 0.0029 -0.1110 -0.3367 0.1242
30 0.0204 0.0124 0.0042 -0.0024 0.0006 0.0770 0.1213 -0.1437
31 -0.0179 0.0014 -0.0035 0.0018 0.0011 -0.0391 0.0053 0.0201
32 0.0004 0.0051 0.0025 -0.0065 -0.0005 -0.0002 0.0038 -0.0009
33 0.0014 0.0036 0.0007 0.0007 0.0031 0.0278 0.0122 -0.0204
34 -0.0008 0.0002 -0.0110 -0.0012 0.0019 -0.0037 -0.0041 0.0027
35 -0.0014 0.0002 -0.0014 0.0025 0.0002 0.0047 0.0007 -0.0025
36 0.0007 0.0017 0.0024 -0.0003 0.0015 -0.0014 -0.0003 0.0008
37 -0.0007 -0.0000 -0.0045 -0.0013 0.0014 -0.0016 -0.0009 0.0011
38 0.0001 0.0003 -0.0040 -0.0036 0.0005 -0.0015 -0.0008 0.0010
39 -0.0005 -0.0003 0.0010 0.0006 0.0044 0.0036 0.0024 -0.0031
40 0.0004 0.0014 0.0004 0.0004 -0.0002 -0.0012 0.0001 0.0011
41 -0.0024 -0.0011 0.0005 -0.0002 -0.0001 -0.0061 -0.0024 0.0030
42 -0.0007 0.0037 -0.0006 0.0002 -0.0010 -0.0027 -0.0013 0.0019
43 -0.0246 0.0022 -0.1166 -0.1167 0.0146 -0.0017 -0.0049 0.0016
44 0.0041 0.0001 -0.1182 -0.2630 0.0193 0.0043 0.0020 -0.0028
45 0.0027 0.0033 0.0135 0.0188 -0.0339 -0.0068 -0.0020 -0.0006
46 0.0037 0.0008 0.0011 -0.0027 0.0000 -0.0010 -0.0012 0.0009
47 0.0045 -0.0006 0.0014 -0.0022 -0.0004 0.0014 -0.0026 -0.0009
48 0.0022 0.0020 0.0009 -0.0005 0.0009 -0.0038 -0.0022 0.0023
25 26 27 28 29 30 31 32
1 -0.0014 0.0011 0.0006 0.0006 0.0028 -0.0008 -0.0122 0.0001
2 0.0001 -0.0007 -0.0004 0.0003 0.0003 -0.0002 0.0020 0.0004
3 0.0001 -0.0001 -0.0003 -0.0002 -0.0004 0.0002 0.0016 0.0001
4 0.0002 0.0009 0.0003 0.0019 -0.0023 0.0001 0.0113 0.0009
5 0.0046 -0.0005 -0.0008 -0.0014 -0.0020 0.0011 -0.0028 0.0065
6 -0.0018 0.0005 -0.0003 -0.0001 -0.0000 -0.0008 -0.0012 -0.0003
7 -0.0026 0.0017 0.0002 0.0015 0.0017 -0.0004 0.0123 -0.0037
8 -0.0011 0.0008 0.0001 0.0016 0.0007 -0.0006 0.0052 -0.0074
9 0.0005 -0.0002 0.0002 0.0001 -0.0001 0.0000 -0.0006 0.0003
10 0.0015 -0.0006 0.0005 -0.0003 -0.0018 0.0007 -0.0495 0.0373
11 -0.0014 0.0005 -0.0004 0.0015 -0.0015 0.0001 0.0077 0.0039
12 -0.0015 -0.0000 -0.0004 -0.0003 -0.0007 -0.0013 0.0070 -0.0049
13 -0.0136 0.0009 0.0040 -0.0034 0.0116 0.0000 -0.3015 -0.0224
14 -0.0020 -0.0002 0.0023 0.0033 0.0006 -0.0010 0.0316 -0.0982
15 0.0026 -0.0008 -0.0008 0.0003 -0.0004 0.0026 0.0327 -0.0002
16 -0.0365 0.0359 0.0266 0.0169 -0.0125 0.0045 -0.0192 -0.0410
17 0.0310 0.0023 -0.0121 -0.0048 -0.0645 0.0204 -0.0179 0.0004
18 0.0283 -0.0167 0.0048 0.0021 0.0227 0.0124 0.0014 0.0051
19 0.0038 -0.0007 -0.0004 -0.0081 -0.0049 0.0042 -0.0035 0.0025
20 0.0028 -0.0064 -0.0033 0.0057 -0.0016 -0.0024 0.0018 -0.0065
21 -0.0004 -0.0005 0.0027 0.0002 0.0029 0.0006 0.0011 -0.0005
22 -0.3650 0.0514 0.1745 -0.1644 -0.1110 0.0770 -0.0391 -0.0002
23 0.0337 -0.1232 -0.0133 -0.1033 -0.3367 0.1213 0.0053 0.0038
24 0.1768 -0.0199 -0.1759 0.0777 0.1242 -0.1437 0.0201 -0.0009
25 0.4456 -0.0282 -0.2570 -0.0428 -0.0351 0.0518 0.0231 -0.0018
26 -0.0282 0.1156 0.0025 -0.0580 0.0195 0.0359 -0.0055 -0.0081
27 -0.2570 0.0025 0.1859 0.0563 0.0257 -0.0169 -0.0111 -0.0015
28 -0.0428 -0.0580 0.0563 0.1947 0.1533 -0.1347 0.0097 -0.0011
29 -0.0351 0.0195 0.0257 0.1533 0.3903 -0.1752 0.0077 -0.0021
30 0.0518 0.0359 -0.0169 -0.1347 -0.1752 0.1459 -0.0073 0.0013
31 0.0231 -0.0055 -0.0111 0.0097 0.0077 -0.0073 0.4422 0.1259
32 -0.0018 -0.0081 -0.0015 -0.0011 -0.0021 0.0013 0.1259 0.5447
33 -0.0154 0.0013 0.0088 -0.0098 -0.0143 0.0088 -0.0378 0.0247
34 0.0031 0.0002 -0.0018 0.0007 0.0019 -0.0007 0.0040 -0.0006
35 -0.0027 0.0005 0.0013 -0.0013 -0.0014 0.0010 0.0001 -0.0004
36 0.0004 -0.0001 -0.0003 0.0006 0.0009 -0.0005 -0.0013 0.0003
37 0.0033 -0.0004 -0.0018 -0.0005 -0.0013 0.0006 0.0001 0.0015
38 0.0005 -0.0002 -0.0003 0.0009 0.0009 -0.0006 0.0003 0.0000
39 -0.0022 0.0003 0.0012 -0.0012 -0.0019 0.0011 -0.0002 -0.0002
40 -0.0002 0.0001 0.0001 0.0013 0.0026 -0.0013 0.0051 0.0001
41 0.0032 -0.0002 -0.0016 0.0015 0.0012 -0.0009 -0.0011 0.0028
42 0.0018 -0.0001 -0.0010 0.0007 0.0009 -0.0007 -0.0005 0.0002
43 0.0020 0.0002 -0.0015 0.0017 0.0022 -0.0006 -0.0007 -0.0015
44 -0.0022 0.0002 0.0016 0.0008 -0.0056 0.0010 -0.0002 0.0003
45 0.0045 -0.0005 -0.0018 0.0011 0.0034 -0.0015 0.0002 0.0003
46 0.0006 0.0008 -0.0000 0.0005 0.0010 -0.0006 -0.0772 -0.0993
47 -0.0018 -0.0013 -0.0001 0.0002 0.0012 0.0003 -0.1542 -0.4365
48 0.0016 -0.0015 -0.0007 0.0017 0.0025 -0.0018 -0.0074 -0.0228
33 34 35 36 37 38 39 40
1 0.0009 -0.0857 0.1684 0.0098 0.0045 0.0004 -0.0012 0.0001
2 -0.0002 0.1134 -0.4334 -0.0151 0.0007 0.0026 -0.0000 -0.0015
3 -0.0005 0.0111 -0.0225 -0.0039 -0.0010 -0.0000 -0.0029 0.0001
4 -0.0022 -0.0278 -0.0040 0.0060 0.0073 0.0176 -0.0001 -0.0043
5 0.0003 0.0448 -0.0023 -0.0068 -0.0102 -0.0178 0.0018 -0.0008
6 -0.0010 0.0032 0.0004 -0.0044 -0.0005 -0.0026 0.0040 0.0013
7 0.0005 0.0018 -0.0062 -0.0001 -0.1110 0.1088 0.0118 -0.0140
8 0.0001 0.0003 0.0036 0.0002 0.1066 -0.2580 -0.0158 -0.0287
9 0.0065 -0.0002 0.0009 0.0000 0.0118 -0.0161 -0.0313 0.0017
10 0.0069 -0.0010 0.0003 0.0001 -0.0127 -0.0011 0.0015 -0.1135
11 -0.0009 0.0029 -0.0001 -0.0008 0.0281 0.0029 -0.0039 -0.1098
12 0.0081 0.0000 -0.0000 -0.0010 0.0021 0.0001 0.0018 0.0098
13 0.0331 -0.0016 0.0005 0.0006 -0.0048 -0.0011 0.0020 0.0054
14 -0.0066 0.0000 -0.0000 -0.0000 0.0012 0.0018 0.0001 0.0109
15 -0.0388 -0.0004 -0.0000 0.0002 0.0010 0.0001 0.0065 0.0000
16 0.0006 0.0008 -0.0008 0.0001 0.0010 -0.0014 -0.0002 -0.0046
17 0.0014 -0.0008 -0.0014 0.0007 -0.0007 0.0001 -0.0005 0.0004
18 0.0036 0.0002 0.0002 0.0017 -0.0000 0.0003 -0.0003 0.0014
19 0.0007 -0.0110 -0.0014 0.0024 -0.0045 -0.0040 0.0010 0.0004
20 0.0007 -0.0012 0.0025 -0.0003 -0.0013 -0.0036 0.0006 0.0004
21 0.0031 0.0019 0.0002 0.0015 0.0014 0.0005 0.0044 -0.0002
22 0.0278 -0.0037 0.0047 -0.0014 -0.0016 -0.0015 0.0036 -0.0012
23 0.0122 -0.0041 0.0007 -0.0003 -0.0009 -0.0008 0.0024 0.0001
24 -0.0204 0.0027 -0.0025 0.0008 0.0011 0.0010 -0.0031 0.0011
25 -0.0154 0.0031 -0.0027 0.0004 0.0033 0.0005 -0.0022 -0.0002
26 0.0013 0.0002 0.0005 -0.0001 -0.0004 -0.0002 0.0003 0.0001
27 0.0088 -0.0018 0.0013 -0.0003 -0.0018 -0.0003 0.0012 0.0001
28 -0.0098 0.0007 -0.0013 0.0006 -0.0005 0.0009 -0.0012 0.0013
29 -0.0143 0.0019 -0.0014 0.0009 -0.0013 0.0009 -0.0019 0.0026
30 0.0088 -0.0007 0.0010 -0.0005 0.0006 -0.0006 0.0011 -0.0013
31 -0.0378 0.0040 0.0001 -0.0013 0.0001 0.0003 -0.0002 0.0051
32 0.0247 -0.0006 -0.0004 0.0003 0.0015 0.0000 -0.0002 0.0001
33 0.0301 -0.0004 -0.0000 0.0001 0.0001 0.0000 0.0000 -0.0011
34 -0.0004 0.1180 -0.1582 -0.0158 0.0001 -0.0021 -0.0000 0.0005
35 -0.0000 -0.1582 0.4308 0.0214 -0.0001 -0.0008 -0.0000 -0.0000
36 0.0001 -0.0158 0.0214 0.0060 0.0000 0.0003 0.0004 -0.0001
37 0.0001 0.0001 -0.0001 0.0000 0.1179 -0.1192 -0.0140 0.0005
38 0.0000 -0.0021 -0.0008 0.0003 -0.1192 0.2725 0.0175 0.0013
39 0.0000 -0.0000 -0.0000 0.0004 -0.0140 0.0175 0.0220 -0.0006
40 -0.0011 0.0005 -0.0000 -0.0001 0.0005 0.0013 -0.0006 0.1228
41 0.0002 0.0002 -0.0002 -0.0000 -0.0000 0.0003 0.0000 0.1215
42 -0.0036 0.0001 -0.0000 -0.0001 -0.0005 -0.0002 -0.0036 -0.0120
43 0.0001 0.0000 -0.0001 -0.0001 0.0006 0.0005 -0.0001 -0.0003
44 0.0000 -0.0002 0.0005 -0.0000 -0.0004 -0.0012 0.0000 -0.0005
45 0.0007 -0.0001 0.0000 -0.0007 -0.0001 -0.0003 -0.0004 -0.0001
46 -0.0005 -0.0003 0.0001 0.0000 0.0003 -0.0001 -0.0000 -0.0003
47 -0.0166 -0.0002 0.0004 0.0000 -0.0001 0.0004 -0.0000 -0.0015
48 -0.0053 -0.0002 0.0003 0.0001 -0.0002 0.0001 0.0000 -0.0005
41 42 43 44 45 46 47 48
1 -0.0002 0.0003 0.0004 -0.0021 -0.0008 0.0000 -0.0005 -0.0014
2 0.0001 0.0002 -0.0012 0.0015 0.0001 0.0001 -0.0004 -0.0002
3 0.0000 0.0004 -0.0005 0.0001 -0.0031 -0.0000 0.0000 0.0002
4 0.0008 0.0013 0.0119 -0.0128 -0.0005 0.0000 -0.0003 0.0010
5 0.0028 -0.0003 0.0134 -0.0162 -0.0019 0.0011 0.0008 -0.0001
6 -0.0002 0.0057 -0.0010 0.0022 0.0062 -0.0000 0.0001 0.0001
7 0.0013 0.0023 -0.0004 0.0046 0.0013 -0.0004 -0.0000 0.0014
8 0.0034 0.0038 0.0032 -0.0024 -0.0004 0.0005 0.0000 0.0007
9 -0.0002 0.0014 0.0008 -0.0004 0.0044 0.0001 0.0000 -0.0012
10 -0.1122 0.0095 -0.0011 0.0006 -0.0005 0.0035 0.0075 0.0003
11 -0.2533 0.0122 0.0003 -0.0000 0.0001 -0.0026 0.0029 -0.0009
12 0.0120 -0.0285 -0.0001 -0.0001 -0.0009 -0.0005 -0.0008 -0.0008
13 -0.0163 -0.0010 -0.0037 0.0014 0.0010 -0.0276 0.0018 0.0039
14 -0.0192 -0.0022 0.0036 0.0026 0.0001 -0.0473 -0.0034 0.0055
15 0.0017 0.0039 0.0013 -0.0002 0.0038 -0.0004 0.0001 -0.0028
16 0.0051 0.0013 -0.0102 -0.0010 0.0033 -0.0051 0.0025 0.0032
17 -0.0024 -0.0007 -0.0246 0.0041 0.0027 0.0037 0.0045 0.0022
18 -0.0011 0.0037 0.0022 0.0001 0.0033 0.0008 -0.0006 0.0020
19 0.0005 -0.0006 -0.1166 -0.1182 0.0135 0.0011 0.0014 0.0009
20 -0.0002 0.0002 -0.1167 -0.2630 0.0188 -0.0027 -0.0022 -0.0005
21 -0.0001 -0.0010 0.0146 0.0193 -0.0339 0.0000 -0.0004 0.0009
22 -0.0061 -0.0027 -0.0017 0.0043 -0.0068 -0.0010 0.0014 -0.0038
23 -0.0024 -0.0013 -0.0049 0.0020 -0.0020 -0.0012 -0.0026 -0.0022
24 0.0030 0.0019 0.0016 -0.0028 -0.0006 0.0009 -0.0009 0.0023
25 0.0032 0.0018 0.0020 -0.0022 0.0045 0.0006 -0.0018 0.0016
26 -0.0002 -0.0001 0.0002 0.0002 -0.0005 0.0008 -0.0013 -0.0015
27 -0.0016 -0.0010 -0.0015 0.0016 -0.0018 -0.0000 -0.0001 -0.0007
28 0.0015 0.0007 0.0017 0.0008 0.0011 0.0005 0.0002 0.0017
29 0.0012 0.0009 0.0022 -0.0056 0.0034 0.0010 0.0012 0.0025
30 -0.0009 -0.0007 -0.0006 0.0010 -0.0015 -0.0006 0.0003 -0.0018
31 -0.0011 -0.0005 -0.0007 -0.0002 0.0002 -0.0772 -0.1542 -0.0074
32 0.0028 0.0002 -0.0015 0.0003 0.0003 -0.0993 -0.4365 -0.0228
33 0.0002 -0.0036 0.0001 0.0000 0.0007 -0.0005 -0.0166 -0.0053
34 0.0002 0.0001 0.0000 -0.0002 -0.0001 -0.0003 -0.0002 -0.0002
35 -0.0002 -0.0000 -0.0001 0.0005 0.0000 0.0001 0.0004 0.0003
36 -0.0000 -0.0001 -0.0001 -0.0000 -0.0007 0.0000 0.0000 0.0001
37 -0.0000 -0.0005 0.0006 -0.0004 -0.0001 0.0003 -0.0001 -0.0002
38 0.0003 -0.0002 0.0005 -0.0012 -0.0003 -0.0001 0.0004 0.0001
39 0.0000 -0.0036 -0.0001 0.0000 -0.0004 -0.0000 -0.0000 0.0000
40 0.1215 -0.0120 -0.0003 -0.0005 -0.0001 -0.0003 -0.0015 -0.0005
41 0.2684 -0.0128 -0.0007 -0.0009 -0.0002 0.0021 -0.0009 -0.0009
42 -0.0128 0.0209 0.0000 0.0001 0.0001 -0.0000 0.0001 0.0006
43 -0.0007 0.0000 0.1186 0.1263 -0.0166 -0.0007 -0.0003 -0.0003
44 -0.0009 0.0001 0.1263 0.2785 -0.0206 -0.0003 -0.0003 -0.0003
45 -0.0002 0.0001 -0.0166 -0.0206 0.0246 0.0001 0.0000 0.0001
46 0.0021 -0.0000 -0.0007 -0.0003 0.0001 0.1066 0.1441 0.0002
47 -0.0009 0.0001 -0.0003 -0.0003 0.0000 0.1441 0.4374 0.0183
48 -0.0009 0.0006 -0.0003 -0.0003 0.0001 0.0002 0.0183 0.0063
finite difference derivative dipole; delta = 1.00000000000000002E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = -1.7919 [ -8.6068]
d_dipole_x/ = 0.0643 [ 0.3086]
d_dipole_x/ = 0.1823 [ 0.8757]
d_dipole_x/ = 1.4714 [ 7.0675]
d_dipole_x/ = -0.1072 [ -0.5148]
d_dipole_x/ = -0.2305 [ -1.1070]
d_dipole_x/ = -0.1211 [ -0.5815]
d_dipole_x/ = -0.2263 [ -1.0869]
d_dipole_x/ = -0.0611 [ -0.2937]
d_dipole_x/ = -0.2380 [ -1.1434]
d_dipole_x/ = 0.2902 [ 1.3941]
d_dipole_x/ = 0.0656 [ 0.3152]
d_dipole_x/ = 1.1407 [ 5.4789]
d_dipole_x/ = 0.0184 [ 0.0882]
d_dipole_x/ = 0.0274 [ 0.1318]
d_dipole_x/ = -0.0451 [ -0.2167]
d_dipole_x/ = 0.1440 [ 0.6916]
d_dipole_x/ = 0.0168 [ 0.0808]
d_dipole_x/ = -0.1938 [ -0.9307]
d_dipole_x/ = 0.2393 [ 1.1496]
d_dipole_x/ = 0.0585 [ 0.2809]
d_dipole_x/ = 1.0909 [ 5.2396]
d_dipole_x/ = -0.2466 [ -1.1846]
d_dipole_x/ = -0.5360 [ -2.5744]
d_dipole_x/ = -0.7965 [ -3.8257]
d_dipole_x/ = 0.1765 [ 0.8480]
d_dipole_x/ = 0.3219 [ 1.5459]
d_dipole_x/ = -0.4381 [ -2.1042]
d_dipole_x/ = -0.1355 [ -0.6509]
d_dipole_x/ = 0.1706 [ 0.8194]
d_dipole_x/ = -1.1505 [ -5.5261]
d_dipole_x/ = -0.0795 [ -0.3821]
d_dipole_x/ = -0.1572 [ -0.7552]
d_dipole_x/ = 0.4961 [ 2.3827]
d_dipole_x/ = -0.0442 [ -0.2125]
d_dipole_x/ = -0.0569 [ -0.2733]
d_dipole_x/ = 0.0559 [ 0.2686]
d_dipole_x/ = 0.0969 [ 0.4654]
d_dipole_x/ = -0.0184 [ -0.0883]
d_dipole_x/ = 0.0585 [ 0.2809]
d_dipole_x/ = -0.0292 [ -0.1402]
d_dipole_x/ = 0.0400 [ 0.1923]
d_dipole_x/ = 0.1010 [ 0.4854]
d_dipole_x/ = -0.0962 [ -0.4619]
d_dipole_x/ = 0.0807 [ 0.3876]
d_dipole_x/ = 0.3544 [ 1.7021]
d_dipole_x/ = -0.0154 [ -0.0739]
d_dipole_x/ = -0.0354 [ -0.1700]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = 0.2154 [ 1.0347]
d_dipole_y/ = -0.1703 [ -0.8178]
d_dipole_y/ = -0.0901 [ -0.4327]
d_dipole_y/ = -0.0652 [ -0.3134]
d_dipole_y/ = -0.3105 [ -1.4915]
d_dipole_y/ = 0.0736 [ 0.3534]
d_dipole_y/ = 0.3143 [ 1.5095]
d_dipole_y/ = 0.1158 [ 0.5563]
d_dipole_y/ = -0.0686 [ -0.3295]
d_dipole_y/ = -0.2742 [ -1.3171]
d_dipole_y/ = 0.1145 [ 0.5501]
d_dipole_y/ = 0.0149 [ 0.0717]
d_dipole_y/ = 0.2593 [ 1.2455]
d_dipole_y/ = 0.1176 [ 0.5647]
d_dipole_y/ = -0.0311 [ -0.1494]
d_dipole_y/ = 0.4009 [ 1.9255]
d_dipole_y/ = -0.4001 [ -1.9216]
d_dipole_y/ = -0.0678 [ -0.3258]
d_dipole_y/ = -0.4331 [ -2.0800]
d_dipole_y/ = 0.0496 [ 0.2383]
d_dipole_y/ = 0.1267 [ 0.6084]
d_dipole_y/ = -0.3365 [ -1.6162]
d_dipole_y/ = 1.8888 [ 9.0721]
d_dipole_y/ = -0.1736 [ -0.8338]
d_dipole_y/ = 0.2574 [ 1.2363]
d_dipole_y/ = -0.5215 [ -2.5046]
d_dipole_y/ = -0.0018 [ -0.0086]
d_dipole_y/ = -0.1661 [ -0.7979]
d_dipole_y/ = -1.0899 [ -5.2349]
d_dipole_y/ = 0.2167 [ 1.0410]
d_dipole_y/ = -0.3957 [ -1.9008]
d_dipole_y/ = -0.1672 [ -0.8033]
d_dipole_y/ = -0.0661 [ -0.3174]
d_dipole_y/ = -0.0137 [ -0.0657]
d_dipole_y/ = 0.1497 [ 0.7188]
d_dipole_y/ = 0.0035 [ 0.0170]
d_dipole_y/ = -0.0260 [ -0.1249]
d_dipole_y/ = -0.0057 [ -0.0274]
d_dipole_y/ = -0.0321 [ -0.1543]
d_dipole_y/ = 0.0428 [ 0.2054]
d_dipole_y/ = -0.0227 [ -0.1091]
d_dipole_y/ = 0.0066 [ 0.0318]
d_dipole_y/ = -0.0404 [ -0.1939]
d_dipole_y/ = 0.0404 [ 0.1940]
d_dipole_y/ = 0.0117 [ 0.0561]
d_dipole_y/ = 0.0719 [ 0.3453]
d_dipole_y/ = 0.1511 [ 0.7257]
d_dipole_y/ = -0.0208 [ -0.1000]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = 0.2424 [ 1.1645]
d_dipole_z/ = -0.0304 [ -0.1462]
d_dipole_z/ = -0.3039 [ -1.4599]
d_dipole_z/ = -0.2132 [ -1.0242]
d_dipole_z/ = 0.0575 [ 0.2760]
d_dipole_z/ = 0.0614 [ 0.2948]
d_dipole_z/ = 0.0324 [ 0.1558]
d_dipole_z/ = 0.0621 [ 0.2985]
d_dipole_z/ = -0.0831 [ -0.3990]
d_dipole_z/ = 0.0375 [ 0.1803]
d_dipole_z/ = -0.0510 [ -0.2449]
d_dipole_z/ = -0.1691 [ -0.8122]
d_dipole_z/ = -0.0825 [ -0.3965]
d_dipole_z/ = -0.0471 [ -0.2263]
d_dipole_z/ = 0.0207 [ 0.0992]
d_dipole_z/ = 0.0485 [ 0.2331]
d_dipole_z/ = -0.0510 [ -0.2451]
d_dipole_z/ = -0.0031 [ -0.0147]
d_dipole_z/ = 0.0597 [ 0.2867]
d_dipole_z/ = -0.0710 [ -0.3409]
d_dipole_z/ = -0.1361 [ -0.6537]
d_dipole_z/ = -0.6043 [ -2.9024]
d_dipole_z/ = -0.2073 [ -0.9958]
d_dipole_z/ = 0.6177 [ 2.9670]
d_dipole_z/ = 0.3685 [ 1.7699]
d_dipole_z/ = -0.0443 [ -0.2126]
d_dipole_z/ = -0.4309 [ -2.0697]
d_dipole_z/ = 0.1799 [ 0.8641]
d_dipole_z/ = 0.2700 [ 1.2968]
d_dipole_z/ = -0.3910 [ -1.8783]
d_dipole_z/ = -0.0432 [ -0.2074]
d_dipole_z/ = 0.0431 [ 0.2072]
d_dipole_z/ = -0.1141 [ -0.5480]
d_dipole_z/ = -0.0450 [ -0.2160]
d_dipole_z/ = 0.0272 [ 0.1307]
d_dipole_z/ = 0.3102 [ 1.4900]
d_dipole_z/ = 0.0029 [ 0.0137]
d_dipole_z/ = -0.0210 [ -0.1010]
d_dipole_z/ = 0.1643 [ 0.7890]
d_dipole_z/ = 0.0018 [ 0.0088]
d_dipole_z/ = -0.0215 [ -0.1032]
d_dipole_z/ = 0.1240 [ 0.5958]
d_dipole_z/ = -0.0023 [ -0.0111]
d_dipole_z/ = 0.0299 [ 0.1438]
d_dipole_z/ = 0.1221 [ 0.5864]
d_dipole_z/ = -0.0070 [ -0.0339]
d_dipole_z/ = -0.0181 [ -0.0868]
d_dipole_z/ = 0.2811 [ 1.3502]
triangle hessian written to /home/bylaska/Projects/Work/RUNARROWS0/dft-pbe-117150.hess
derivative dipole written to /home/bylaska/Projects/Work/RUNARROWS0/dft-pbe-117150.fd_ddipole
Deleting state for dft with suffix hess
/home/bylaska/Projects/Work/RUNARROWS0/dft-pbe-117150.movecs
Vibrational analysis via the FX method
See chapter 2 in "Molecular Vibrations" by Wilson, Decius and Cross
Vib: Default input used
Nuclear Hessian passed symmetry test
---------------------------- Atom information ----------------------------
atom # X Y Z mass
--------------------------------------------------------------------------
O 1 -5.9912896D+00 1.3678758D+00 8.3986304D-01 1.5994910D+01
C 2 -3.4233444D+00 1.4822117D+00 4.9343972D-01 1.2000000D+01
C 3 -2.0832303D+00 3.7605797D+00 3.1697899D-01 1.2000000D+01
C 4 5.2249701D-01 3.7395165D+00 -3.7582548D-02 1.2000000D+01
C 5 1.8811770D+00 1.4738467D+00 -2.5645012D-01 1.2000000D+01
C 6 4.9643270D-01 -7.9803293D-01 -7.6111024D-02 1.2000000D+01
C 7 -2.1121298D+00 -7.9135354D-01 3.1896932D-01 1.2000000D+01
N 8 1.7294796D+00 -3.2883760D+00 -2.8066338D-01 1.4003070D+01
O 9 3.7119232D+00 -3.4250679D+00 -1.5019887D+00 1.5994910D+01
O 10 6.6386559D-01 -5.0933992D+00 7.6334761D-01 1.5994910D+01
O 11 4.4368403D+00 1.4488762D+00 -5.5762752D-01 1.5994910D+01
H 12 -6.6592122D+00 3.0737192D+00 9.2923012D-01 1.0078250D+00
H 13 -3.0751957D+00 5.5644392D+00 4.6234892D-01 1.0078250D+00
H 14 1.5469097D+00 5.5280312D+00 -1.4912326D-01 1.0078250D+00
H 15 -3.0945911D+00 -2.5893895D+00 4.8625004D-01 1.0078250D+00
H 16 5.0348458D+00 3.1841628D+00 -4.8387667D-01 1.0078250D+00
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 2.76387D+01
2 -8.54986D+00 3.33225D+01
3 -3.56175D+00 1.15590D+00 1.80144D+00
4 -1.99850D+01 1.05927D+00 2.37278D+00 5.35701D+01
5 -2.58813D+00 -7.11486D+00 3.43525D-01 -1.63679D+00 5.62589D+01
6 2.23358D+00 -1.62115D-01 -2.76966D+00 -5.78219D+00 2.78986D-01 1.19347D+01
7 -2.75323D+00 -2.95905D+00 4.30591D-01 -1.27134D+01 -3.26346D+00 1.03277D+00 5.51381D+01
8 -3.16337D-01 1.35169D-01 4.13268D-02 -8.74906D+00 -2.18034D+01 1.11257D+00 -2.36185D+00 5.56891D+01
9 4.39521D-01 3.84831D-01 3.82937D-01 1.02060D+00 3.73185D-01 -4.96700D+00 -6.26306D+00 5.34073D-01 9.95492D+00
10 4.33742D-02 4.34359D-01 5.12154D-02 -2.05471D+00 -5.68383D+00 3.39903D-01 -2.80177D+01 2.27264D+00 3.29891D+00 5.57860D+01
11 -1.97119D-01 -5.41601D-01 3.85087D-02 -2.43010D+00 2.59469D+00 3.19179D-01 -1.81085D+00 -9.13447D+00 1.78373D-01 2.38119D+00
12 1.30091D-01 -1.97115D-02 4.25253D-01 3.44816D-01 9.32987D-01 2.25962D-01 3.06083D+00 -4.51565D-01 -4.27912D+00 -6.25357D+00
13 1.95787D-01 -6.44422D-02 -2.93332D-02 -2.79416D-02 3.69893D-01 -4.02453D-02 -2.02866D+00 2.32170D+00 3.17320D-01 -1.25676D+01
14 -9.23572D-03 4.07249D-01 5.48520D-03 1.68623D-02 -5.65446D+00 1.84998D-02 5.49725D+00 2.39337D+00 -7.32441D-01 3.16466D+00
15 -5.46835D-02 -7.06684D-05 -7.85421D-02 1.63064D-02 -6.49810D-02 -1.65021D-01 3.69201D-01 -2.64976D-01 8.41229D-02 1.08535D+00
16 -1.94161D-03 -4.29042D-01 2.45882D-02 -1.90804D+00 5.59889D+00 4.72684D-01 -3.01165D+00 -1.70189D+00 3.72563D-01 3.73653D+00
17 1.23009D-01 -4.71171D-01 -3.07984D-02 2.23847D+00 1.63209D+00 -2.64438D-01 -1.51041D+00 -1.14102D+00 2.15642D-01 1.59606D+00
18 -1.19325D-04 1.01323D-01 2.57694D-01 2.45993D-01 -1.02102D+00 -1.37440D-02 5.47269D-01 3.06813D-01 -1.47587D-01 -5.85345D-01
19 -2.68891D+00 3.47755D+00 4.33761D-01 -1.27839D+01 4.34329D+00 9.36711D-01 4.07272D+00 1.33551D+00 -4.58492D-01 -3.11591D+00
20 9.54916D-01 1.77775D-01 -1.30983D-01 9.21923D+00 -2.32653D+01 -1.27086D+00 -1.44405D+00 -4.12190D+00 1.97432D-01 1.79489D+00
21 4.71887D-01 -4.50090D-01 3.69484D-01 1.01249D+00 -4.02236D-01 -5.25827D+00 -6.12255D-01 -2.52586D-01 6.52624D-01 3.66657D-01
22 7.35177D-02 1.24094D-01 -2.35829D-03 -4.86803D-01 -4.16416D-01 1.99896D-01 7.37068D-02 -3.13467D-02 -3.34192D-02 -2.03213D-01
23 -4.13739D-01 -4.68099D-02 6.64919D-02 5.70419D-02 8.63749D-01 -4.45222D-02 -5.91055D-01 -2.53200D-01 4.85506D-02 -6.81232D-02
24 2.25415D-03 -8.08195D-03 4.11167D-02 2.09833D-01 2.38407D-02 5.47776D-01 -2.68037D-02 2.64536D-02 -8.68750D-02 7.67605D-02
25 -8.99793D-02 6.01278D-03 4.29892D-03 1.22710D-02 3.34959D-01 -1.31178D-01 -1.88528D-01 -8.22303D-02 3.72608D-02 1.11488D-01
26 6.61576D-02 -4.33238D-02 -4.73161D-03 6.64941D-02 -3.40739D-02 3.44551D-02 1.22395D-01 5.92740D-02 -1.70073D-02 -4.22425D-02
27 3.51048D-02 -2.56252D-02 -1.63240D-02 2.04351D-02 -6.12499D-02 -1.93107D-02 1.62193D-02 9.95134D-03 1.13006D-02 3.52946D-02
28 3.58830D-02 1.84883D-02 -1.42946D-02 1.36775D-01 -1.00192D-01 -9.27278D-03 1.06589D-01 1.16227D-01 7.28598D-03 -2.30573D-02
29 1.73095D-01 2.03650D-02 -2.71129D-02 -1.67889D-01 -1.40842D-01 -7.09168D-04 1.24206D-01 5.28224D-02 -5.17680D-03 -1.32350D-01
30 -5.25447D-02 -1.36796D-02 1.05787D-02 5.26249D-03 7.66279D-02 -5.42877D-02 -2.92702D-02 -4.21731D-02 2.10014D-03 4.73218D-02
31 -7.63883D-01 1.25372D-01 9.78649D-02 8.16131D-01 -2.04387D-01 -8.98587D-02 8.85641D-01 3.72325D-01 -4.29861D-02 -3.57467D+00
32 6.12892D-03 2.32974D-02 4.78454D-03 6.40281D-02 4.70939D-01 -2.23098D-02 -2.64961D-01 -5.32471D-01 2.05635D-02 2.69109D+00
33 5.71883D-02 -1.38114D-02 -3.36478D-02 -1.60704D-01 1.97432D-02 -6.92569D-02 3.46202D-02 8.74017D-03 4.66248D-01 4.97300D-01
34 -2.13392D+01 2.82495D+01 2.77139D+00 -8.00168D+00 1.28864D+01 9.19883D-01 5.20591D-01 9.09564D-02 -6.14116D-02 -2.75569D-01
35 4.19536D+01 -1.07952D+02 -5.59472D+00 -1.13841D+00 -6.56665D-01 1.24047D-01 -1.77517D+00 1.03847D+00 2.45315D-01 9.75116D-02
36 2.45021D+00 -3.75789D+00 -9.76415D-01 1.71418D+00 -1.94475D+00 -1.25421D+00 -3.20982D-02 6.34382D-02 8.48353D-03 2.43942D-02
37 1.11865D+00 1.69517D-01 -2.55519D-01 2.10337D+00 -2.94423D+00 -1.55853D-01 -3.19119D+01 3.06641D+01 3.38872D+00 -3.65880D+00
38 1.06494D-01 6.50265D-01 -3.53275D-03 5.06667D+00 -5.10963D+00 -7.40675D-01 3.12967D+01 -7.41961D+01 -4.62753D+00 -3.12546D-01
39 -2.89865D-01 -7.00089D-03 -7.23523D-01 -4.11021D-02 5.11934D-01 1.15733D+00 3.40491D+00 -4.55131D+00 -8.98777D+00 4.42262D-01
40 2.75642D-02 -3.85263D-01 1.98918D-02 -1.22709D+00 -2.34654D-01 3.63727D-01 -4.03796D+00 -8.25180D+00 4.89698D-01 -3.26258D+01
41 -3.91455D-02 2.45591D-02 6.32517D-03 2.43961D-01 8.16863D-01 -4.71600D-02 3.83929D-01 9.89832D-01 -4.49238D-02 -3.22693D+01
42 6.95659D-02 6.17461D-02 9.23387D-02 3.80545D-01 -9.00497D-02 1.63407D+00 6.74621D-01 1.09912D+00 4.04047D-01 2.73312D+00
43 8.75580D-02 -2.88492D-01 -1.23024D-01 3.42792D+00 3.85677D+00 -2.88250D-01 -1.08878D-01 9.08400D-01 2.18248D-01 -3.28562D-01
44 -5.10769D-01 3.81258D-01 2.97760D-02 -3.69246D+00 -4.66174D+00 6.32331D-01 1.33374D+00 -6.89534D-01 -1.19395D-01 1.83679D-01
45 -1.97886D-01 2.89466D-02 -7.79433D-01 -1.30356D-01 -5.55385D-01 1.77658D+00 3.73286D-01 -1.26109D-01 1.26963D+00 -1.41677D-01
46 4.94653D-03 2.06982D-02 -1.68545D-03 7.09786D-03 3.16524D-01 -8.79817D-03 -1.06614D-01 1.57929D-01 2.63614D-02 1.01109D+00
47 -1.16971D-01 -1.07179D-01 1.11112D-02 -9.11617D-02 2.32571D-01 3.89334D-02 -4.01283D-03 1.22049D-02 1.08403D-02 2.16412D+00
48 -3.50440D-01 -3.96181D-02 5.07674D-02 2.77267D-01 -3.49044D-02 2.36892D-02 3.94243D-01 2.00228D-01 -3.32594D-01 8.85147D-02
11 12 13 14 15 16 17 18 19 20
----- ----- ----- ----- -----
11 5.47626D+01
12 3.46734D-01 9.66929D+00
13 8.54891D+00 1.07435D+00 5.45820D+01
14 -2.14957D+01 -7.33719D-01 1.40316D+00 5.35032D+01
15 -1.44725D+00 -5.12811D+00 -5.37767D+00 6.12484D-01 1.20632D+01
16 -1.45686D+00 -3.95990D-01 -1.30586D+01 -4.05380D+00 1.08014D+00 5.34450D+01
17 -3.69603D+00 -8.06900D-02 -7.90492D+00 -1.95452D+01 5.70722D-01 6.06421D+00 4.50418D+01
18 2.29789D-01 5.62839D-01 1.35208D+00 2.18856D-01 -4.97810D+00 -7.63633D+00 -1.39551D+00 1.19379D+01
19 1.91231D+00 4.79146D-01 -1.65013D+00 -5.10384D+00 3.18779D-01 -2.60858D+01 3.41875D-01 3.32419D+00 5.51717D+01
20 -1.45063D+00 -3.08211D-01 -2.27381D+00 2.66542D+00 3.21770D-01 -2.61821D+00 -8.68287D+00 6.59605D-01 9.61873D-01 5.86623D+01
21 -2.55549D-01 -1.20102D-01 1.24631D-01 6.90492D-01 3.51105D-01 3.04045D+00 2.32870D-01 -4.51227D+00 -6.67972D+00 -5.46415D-01
22 -2.24565D-01 1.97220D-01 2.44388D+00 -4.20213D-01 -4.57712D-01 -7.17573D+00 -1.05796D-01 -2.92238D-01 -1.76493D+00 2.76305D+00
23 -3.94777D-01 -5.64991D-02 -1.64161D-01 -2.58632D+00 1.89718D-01 8.78365D-02 -7.70835D+00 -3.93097D-02 2.42677D+00 -4.72777D-01
24 1.95496D-03 4.65513D-01 -6.58305D-01 1.57761D-02 1.03438D-02 -4.17042D-01 -1.93975D-01 -5.30200D+00 6.98821D-02 -1.70360D-01
25 -9.82786D-02 -1.09074D-01 -9.78833D-01 -1.45688D-01 1.85711D-01 -2.63256D+00 2.23415D+00 2.03938D+00 2.74516D-01 2.02857D-01
26 3.68497D-02 -7.73634D-04 6.67555D-02 -1.47189D-02 -5.55154D-02 2.59296D+00 1.69515D-01 -1.20709D+00 -5.17613D-02 -4.65045D-01
27 -2.70792D-02 -2.99097D-02 2.85623D-01 1.65740D-01 -5.88474D-02 1.91864D+00 -8.75025D-01 3.43356D-01 -3.15059D-02 -2.36151D-01
28 1.10630D-01 -2.26146D-02 -2.42999D-01 2.35691D-01 1.94254D-02 1.21761D+00 -3.43451D-01 1.50485D-01 -5.81063D-01 4.11652D-01
29 -1.08018D-01 -4.74571D-02 8.39179D-01 4.31894D-02 -2.89753D-02 -8.98922D-01 -4.65787D+00 1.63629D+00 -3.51004D-01 -1.19061D-01
30 7.53803D-03 -9.11942D-02 1.83799D-03 -7.03852D-02 1.90507D-01 3.25826D-01 1.47225D+00 8.92662D-01 3.01756D-01 -1.76373D-01
31 5.54366D-01 5.01874D-01 -2.17603D+01 2.27974D+00 2.36218D+00 -1.38617D+00 -1.29512D+00 1.01791D-01 -2.56085D-01 1.30601D-01
32 2.80655D-01 -3.53370D-01 -1.61641D+00 -7.08822D+00 -1.70665D-02 -2.95829D+00 3.00723D-02 3.69123D-01 1.83715D-01 -4.70306D-01
33 -6.23903D-02 5.85632D-01 2.38916D+00 -4.78781D-01 -2.80264D+00 4.46528D-02 1.00873D-01 2.60501D-01 4.89504D-02 5.11273D-02
34 8.40059D-01 4.30706D-03 -4.63826D-01 2.05750D-04 -1.07236D-01 2.26212D-01 -2.31413D-01 5.82500D-02 -3.16746D+00 -3.41186D-01
35 -3.06854D-02 -1.16716D-02 1.45682D-01 -9.88262D-03 -9.42086D-03 -2.36283D-01 -4.10113D-01 6.44931D-02 -4.14989D-01 7.32647D-01
36 -2.38138D-01 -2.87666D-01 1.80577D-01 -1.04723D-02 6.48309D-02 1.73857D-02 2.03276D-01 4.79100D-01 6.84431D-01 -7.22794D-02
37 8.08288D+00 5.99984D-01 -1.36770D+00 3.34760D-01 2.96329D-01 2.79975D-01 -1.98432D-01 -5.18231D-03 -1.28608D+00 -3.78861D-01
38 8.30082D-01 3.64853D-02 -3.06684D-01 5.05486D-01 2.84414D-02 -4.08327D-01 3.08721D-02 7.34383D-02 -1.13661D+00 -1.03432D+00
39 -1.11404D+00 5.08681D-01 5.67432D-01 3.05896D-02 1.86280D+00 -4.99182D-02 -1.33530D-01 -8.52086D-02 2.95897D-01 1.81341D-01
40 -3.15607D+01 2.80403D+00 1.53918D+00 3.14502D+00 1.15690D-02 -1.33606D+00 1.19107D-01 4.02591D-01 1.05813D-01 1.23886D-01
41 -7.28467D+01 3.45590D+00 -4.68761D+00 -5.51217D+00 4.87886D-01 1.47367D+00 -6.90959D-01 -3.10175D-01 1.44483D-01 -5.56313D-02
42 3.49898D+00 -8.18720D+00 -2.91275D-01 -6.20967D-01 1.12105D+00 3.62142D-01 -1.88635D-01 1.05113D+00 -1.65618D-01 6.17060D-02
43 7.61763D-02 -1.92617D-02 -1.06387D+00 1.03430D+00 3.76742D-01 -2.93541D+00 -7.08533D+00 6.40929D-01 -3.35159D+01 -3.35564D+01
44 -9.27853D-04 -2.89083D-02 4.15069D-01 7.39707D-01 -7.05831D-02 -2.85335D-01 1.19153D+00 2.69554D-02 -3.39954D+01 -7.56354D+01
45 3.07207D-02 -2.57066D-01 2.76378D-01 3.51916D-02 1.07840D+00 9.57531D-01 7.83515D-01 9.41271D-01 3.88537D+00 5.41236D+00
46 -7.34537D-01 -1.55286D-01 -7.92449D+00 -1.35932D+01 -1.22140D-01 -1.47816D+00 1.07473D+00 2.33143D-01 3.12385D-01 -7.73902D-01
47 8.38305D-01 -2.31894D-01 5.22318D-01 -9.77776D-01 3.93890D-02 7.15351D-01 1.30048D+00 -1.60219D-01 4.01315D-01 -6.42217D-01
48 -2.45217D-01 -2.21269D-01 1.11067D+00 1.57912D+00 -7.98043D-01 9.10216D-01 6.37262D-01 5.62439D-01 2.47519D-01 -1.41638D-01
21 22 23 24 25 26 27 28 29 30
----- ----- ----- ----- -----
21 1.04656D+01
22 4.13747D-01 4.52717D+01
23 -5.40436D-01 2.94075D+00 4.24489D+01
24 -1.84104D-01 -1.79148D+01 -7.15682D+00 2.75439D+01
25 -3.14560D-02 -2.43865D+01 2.25284D+00 1.18154D+01 2.78589D+01
26 -3.83693D-02 3.43526D+00 -8.23521D+00 -1.32897D+00 -1.76591D+00 7.22990D+00
27 1.92357D-01 1.16583D+01 -8.86937D-01 -1.17531D+01 -1.60675D+01 1.57679D-01 1.16217D+01
28 1.11822D-02 -1.09869D+01 -6.90124D+00 5.19433D+00 -2.67490D+00 -3.62792D+00 3.51955D+00 1.21754D+01
29 2.09946D-01 -7.41860D+00 -2.25007D+01 8.29816D+00 -2.19457D+00 1.22047D+00 1.60397D+00 9.58361D+00 2.44036D+01
30 4.39634D-02 5.14646D+00 8.10647D+00 -9.60171D+00 3.24164D+00 2.24529D+00 -1.05536D+00 -8.41983D+00 -1.09511D+01 9.12349D+00
31 8.08416D-02 -2.61305D+00 3.55817D-01 1.34552D+00 1.44324D+00 -3.43362D-01 -6.96831D-01 6.09374D-01 4.80725D-01 -4.58206D-01
32 -3.27335D-02 -1.55820D-02 2.53967D-01 -5.73356D-02 -1.10875D-01 -5.03690D-01 -9.25190D-02 -6.96027D-02 -1.32054D-01 7.96081D-02
33 2.21635D-01 1.85841D+00 8.12628D-01 -1.36314D+00 -9.62388D-01 8.22521D-02 5.52513D-01 -6.12921D-01 -8.93802D-01 5.51514D-01
34 5.41607D-01 -9.87693D-01 -1.09276D+00 7.10841D-01 7.64454D-01 4.04522D-02 -4.39445D-01 1.77218D-01 4.76635D-01 -1.65562D-01
35 6.03139D-02 1.26282D+00 1.85170D-01 -6.77737D-01 -6.74906D-01 1.25815D-01 3.24787D-01 -3.16978D-01 -3.37735D-01 2.40595D-01
36 4.36353D-01 -3.71847D-01 -7.27825D-02 2.17203D-01 9.62710D-02 -1.57957D-02 -6.62507D-02 1.45798D-01 2.19101D-01 -1.31758D-01
37 3.97248D-01 -4.20883D-01 -2.42999D-01 2.82989D-01 8.21460D-01 -1.08669D-01 -4.41177D-01 -1.31687D-01 -3.28771D-01 1.53710D-01
38 1.37539D-01 -3.86401D-01 -2.15968D-01 2.53183D-01 1.32918D-01 -3.87304D-02 -7.41646D-02 2.26384D-01 2.28823D-01 -1.44879D-01
39 1.25393D+00 9.59367D-01 6.25806D-01 -8.27479D-01 -5.60230D-01 6.56796D-02 3.05749D-01 -3.01640D-01 -4.67780D-01 2.74304D-01
40 -7.06600D-02 -3.16880D-01 1.57247D-02 3.02092D-01 -5.81434D-02 1.25206D-02 1.65494D-02 3.20916D-01 6.47077D-01 -3.13758D-01
41 -3.80586D-02 -1.62456D+00 -6.39791D-01 7.99502D-01 7.98930D-01 -5.48618D-02 -3.92822D-01 3.71460D-01 2.94154D-01 -2.14039D-01
42 -2.96044D-01 -7.31259D-01 -3.53940D-01 5.12781D-01 4.51716D-01 -2.68967D-02 -2.37669D-01 1.84567D-01 2.31643D-01 -1.77730D-01
43 4.19033D+00 -4.46807D-01 -1.30580D+00 4.16067D-01 5.07607D-01 5.98721D-02 -3.78277D-01 4.11265D-01 5.59370D-01 -1.48485D-01
44 5.54624D+00 1.14415D+00 5.30938D-01 -7.37574D-01 -5.59447D-01 5.26622D-02 4.10750D-01 1.95426D-01 -1.39350D+00 2.54039D-01
45 -9.75870D+00 -1.80720D+00 -5.31574D-01 -1.64894D-01 1.13107D+00 -1.19997D-01 -4.60465D-01 2.74535D-01 8.49857D-01 -3.74950D-01
46 7.50768D-03 -2.71146D-01 -3.19739D-01 2.35423D-01 1.52460D-01 2.06184D-01 -7.43292D-03 1.14363D-01 2.53950D-01 -1.58448D-01
47 -1.19576D-01 3.62608D-01 -7.00062D-01 -2.37388D-01 -4.59841D-01 -3.23640D-01 -1.41856D-02 4.71058D-02 3.09487D-01 7.35507D-02
48 2.61405D-01 -1.02180D+00 -5.77406D-01 6.00892D-01 3.96013D-01 -3.80472D-01 -1.80762D-01 4.13561D-01 6.18153D-01 -4.45355D-01
31 32 33 34 35 36 37 38 39 40
----- ----- ----- ----- -----
31 2.76477D+01
32 7.87024D+00 3.40533D+01
33 -2.36603D+00 1.54717D+00 1.88058D+00
34 9.95972D-01 -1.38186D-01 -1.05045D-01 1.17130D+02
35 3.26505D-02 -8.74059D-02 -6.26589D-03 -1.56981D+02 4.27450D+02
36 -3.32696D-01 7.72701D-02 3.15892D-02 -1.56409D+01 2.12553D+01 5.90647D+00
37 1.26326D-02 3.65556D-01 1.67969D-02 1.12909D-01 -1.10007D-01 3.14559D-02 1.16972D+02
38 7.94085D-02 7.57798D-03 9.19424D-04 -2.04612D+00 -8.02658D-01 2.60233D-01 -1.18317D+02 2.70433D+02
39 -4.00705D-02 -5.79984D-02 8.18362D-03 -1.87764D-02 -2.16639D-02 4.46112D-01 -1.38532D+01 1.73435D+01 2.18595D+01
40 1.26105D+00 3.71790D-02 -2.62571D-01 4.78791D-01 -1.51490D-02 -7.47788D-02 5.29719D-01 1.30986D+00 -5.46275D-01 1.21823D+02
41 -2.72447D-01 7.09058D-01 5.30523D-02 1.83293D-01 -2.21434D-01 -3.13208D-02 -7.50361D-03 2.79810D-01 4.49321D-02 1.20518D+02
42 -1.34433D-01 4.03453D-02 -8.88637D-01 6.76350D-02 -4.52559D-02 -6.93729D-02 -5.13540D-01 -1.54248D-01 -3.59134D+00 -1.19168D+01
43 -1.84158D-01 -3.62483D-01 3.50347D-02 7.93677D-03 -1.35901D-01 -1.02431D-01 6.30787D-01 4.72433D-01 -8.66072D-02 -2.89138D-01
44 -5.56915D-02 8.07972D-02 9.65783D-04 -1.62669D-01 4.88677D-01 -2.04405D-02 -4.34489D-01 -1.14938D+00 1.58204D-02 -5.19378D-01
45 5.33049D-02 8.45241D-02 1.62555D-01 -1.10343D-01 1.62887D-02 -6.49321D-01 -7.54555D-02 -3.38121D-01 -3.76695D-01 -1.02068D-01
46 -1.92333D+01 -2.47364D+01 -1.33154D-01 -3.10251D-01 1.05291D-01 4.00162D-02 2.60438D-01 -9.35368D-02 -2.70950D-02 -2.81810D-01
47 -3.84022D+01 -1.08720D+02 -4.13952D+00 -1.98714D-01 4.18255D-01 3.67438D-02 -1.28544D-01 3.76077D-01 -9.18408D-03 -1.49263D+00
48 -1.84035D+00 -5.69013D+00 -1.30975D+00 -2.00273D-01 2.67845D-01 5.34935D-02 -2.08443D-01 1.40462D-01 1.84162D-02 -5.40702D-01
41 42 43 44 45 46 47 48
----- ----- ----- ----- -----
41 2.66351D+02
42 -1.27191D+01 2.06926D+01
43 -6.49464D-01 3.48192D-02 1.17703D+02
44 -9.16211D-01 5.44502D-02 1.25353D+02 2.76289D+02
45 -1.68136D-01 6.70725D-02 -1.64427D+01 -2.04398D+01 2.44412D+01
46 2.04271D+00 -1.07171D-02 -6.65319D-01 -2.75465D-01 1.42988D-01 1.05768D+02
47 -8.78871D-01 1.05856D-01 -3.38426D-01 -3.07926D-01 1.38033D-02 1.42958D+02 4.33969D+02
48 -8.63465D-01 6.37186D-01 -3.06997D-01 -2.88564D-01 7.09101D-02 1.79640D-01 1.81489D+01 6.23044D+00
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -74.99 -36.18 -25.34 10.40 29.76 36.21
1 -0.06700 0.02399 0.01217 0.00905 0.03174 -0.01382
2 0.04972 0.08869 0.01484 0.01222 0.06699 -0.05635
3 -0.04274 0.09819 0.10454 -0.02353 -0.05615 0.04745
4 -0.06457 0.01874 0.00973 0.00839 0.03726 -0.01888
5 0.04210 0.06911 0.00515 0.01478 0.03688 -0.02233
6 -0.02936 0.05164 0.08845 -0.02990 -0.03259 0.03214
7 -0.05623 0.02921 0.01842 -0.00460 0.06136 -0.04882
8 0.03800 0.06119 -0.00081 0.01733 0.02409 -0.00465
9 -0.01290 0.01940 0.07551 -0.09373 -0.02317 0.03237
10 -0.05582 0.02191 0.01644 -0.00497 0.06297 -0.05029
11 0.02986 0.04314 -0.01342 0.02143 -0.00401 0.03003
12 0.00745 -0.02903 0.06216 -0.09796 -0.00458 0.02007
13 -0.06525 0.00310 0.00610 0.00637 0.04380 -0.02113
14 0.02303 0.03472 -0.01967 0.02291 -0.01636 0.04691
15 0.02111 -0.04825 0.06243 -0.04044 0.00585 0.01121
16 -0.07134 -0.00654 -0.00206 0.01904 0.02069 0.00788
17 0.02546 0.04371 -0.01402 0.02044 -0.00339 0.02713
18 0.00250 -0.01509 0.07307 0.02316 -0.00099 0.01114
19 -0.07624 0.00116 -0.00063 0.02005 0.01713 0.00796
20 0.03602 0.06008 -0.00073 0.01668 0.02449 -0.00419
21 -0.02738 0.03371 0.08511 0.02908 -0.02163 0.01748
22 -0.07478 -0.02397 -0.01500 0.03287 -0.00836 0.03571
23 0.02158 0.03744 -0.02099 0.02239 -0.01948 0.04173
24 0.02340 -0.03301 0.07453 0.08268 0.01174 0.00594
25 -0.05854 -0.03412 -0.01696 0.02891 0.05729 0.09605
26 0.01732 0.02757 -0.03137 0.00284 -0.02777 0.08457
27 0.03979 -0.04285 0.07069 0.08274 0.12053 0.09756
28 -0.07932 -0.03274 -0.02077 0.04279 -0.09517 0.00200
29 0.02972 0.03710 -0.01344 0.04112 -0.02633 0.00676
30 0.02078 -0.03445 0.07906 0.12974 -0.08617 -0.08845
31 -0.06067 -0.00551 0.00507 0.00467 0.04202 -0.02108
32 0.00927 0.01916 -0.03025 0.02836 -0.03047 0.08792
33 0.05790 -0.10272 0.05493 -0.04800 0.01436 -0.00201
34 -0.06211 0.04294 0.01775 0.00266 0.05349 -0.03633
35 0.05120 0.09564 0.01704 0.01205 0.07630 -0.06566
36 -0.03266 0.10720 0.10374 -0.06650 -0.06777 0.05368
37 -0.05370 0.03980 0.02721 -0.01559 0.07734 -0.07207
38 0.03961 0.06668 0.00391 0.01534 0.03359 -0.01784
39 -0.01475 0.02995 0.07717 -0.14137 -0.03174 0.04143
40 -0.04576 0.03461 0.02300 -0.01281 0.08375 -0.07161
41 0.02458 0.03466 -0.01778 0.02289 -0.01536 0.04248
42 0.01867 -0.05408 0.05228 -0.14858 -0.00057 0.01867
43 -0.08800 -0.00587 -0.00823 0.02985 -0.00061 0.03242
44 0.04142 0.06592 0.00409 0.01573 0.03343 -0.01780
45 -0.04084 0.05822 0.09275 0.07918 -0.03219 0.01409
46 -0.05255 0.00678 0.01174 -0.00374 0.04899 -0.05189
47 0.00648 0.01564 -0.03217 0.03322 -0.03217 0.09904
48 0.05754 -0.11888 0.04659 -0.09566 0.00386 -0.00489
7 8 9 10 11 12
Frequency 50.29 118.22 160.59 209.19 313.16 316.29
1 -0.02132 -0.01580 -0.02001 -0.02947 -0.00539 -0.01186
2 -0.04727 -0.00853 -0.01205 0.09986 0.10345 0.02741
3 0.06421 -0.06833 -0.11093 -0.00694 0.02368 -0.05987
4 -0.02811 -0.00610 -0.00022 -0.02092 -0.00071 -0.00562
5 -0.04259 -0.00600 -0.00332 0.01099 -0.00056 0.00532
6 0.01234 -0.00346 0.02902 0.00517 -0.00432 0.00645
7 -0.03424 0.01128 -0.00721 0.01220 -0.01232 -0.01122
8 -0.04293 -0.00499 -0.00135 -0.00775 0.00142 0.00476
9 -0.04115 0.12560 -0.00054 0.00259 0.01292 -0.02746
10 -0.04075 0.00764 -0.00332 0.00450 -0.03079 -0.00798
11 -0.04591 -0.00460 0.00038 -0.03546 -0.00658 0.00027
12 -0.07952 0.10403 0.02360 -0.00104 0.00061 0.01920
13 -0.03725 -0.00687 0.00489 -0.03380 -0.02073 -0.00289
14 -0.04665 -0.00149 0.00417 -0.05310 0.00084 0.00252
15 -0.06227 -0.02496 0.04185 -0.00238 0.00629 0.00917
16 -0.03123 -0.00821 0.01666 -0.05048 0.01571 0.00537
17 -0.04821 -0.00215 0.00181 -0.03891 -0.03096 -0.00847
18 -0.01867 -0.04301 0.12359 0.00685 0.00357 -0.00647
19 -0.02755 -0.01084 0.02027 -0.05554 -0.00249 0.00240
20 -0.04223 -0.00433 -0.00008 -0.01915 -0.01335 0.00328
21 0.01553 -0.05631 0.14677 0.01538 -0.01599 0.01800
22 -0.03571 0.00172 -0.01338 0.02542 0.02208 0.01189
23 -0.05386 -0.00266 -0.00368 0.00144 -0.06737 -0.02272
24 -0.00121 0.01520 0.01922 0.00119 -0.00328 -0.00484
25 -0.00890 0.01582 -0.04720 0.04764 0.01777 0.00875
26 -0.06008 -0.02934 0.02233 0.10410 -0.08728 -0.03468
27 0.04519 0.04664 -0.03372 0.01992 -0.01641 -0.00406
28 -0.06844 -0.00308 -0.02149 0.11091 0.03556 0.01181
29 -0.05445 0.02218 -0.04000 -0.05632 -0.06922 -0.02367
30 -0.03159 0.06056 -0.04616 -0.01500 -0.00078 0.00095
31 -0.03998 -0.02067 -0.00854 -0.03939 -0.02253 -0.00135
32 -0.04099 0.00363 0.01720 -0.08466 0.13628 0.04211
33 -0.08592 -0.13618 -0.06536 -0.02009 0.01754 0.00289
34 -0.02923 -0.01070 -0.03618 0.03996 0.04293 0.13813
35 -0.05030 -0.00911 -0.01456 0.12643 0.13832 0.03575
36 0.06389 -0.01643 -0.18051 0.00415 -0.28295 0.88772
37 -0.03255 0.02394 -0.01828 0.03113 -0.02222 -0.02120
38 -0.04150 -0.00570 -0.00155 0.00290 -0.00594 0.00511
39 -0.04982 0.22210 -0.07157 -0.00059 0.04128 -0.09462
40 -0.04868 0.01575 -0.01305 0.02435 -0.01427 -0.00418
41 -0.04479 -0.00526 0.00327 -0.04823 -0.01507 -0.00153
42 -0.12111 0.17350 -0.02062 -0.01081 0.00376 0.01798
43 -0.02388 -0.01579 0.02831 -0.07630 -0.01464 0.00684
44 -0.04131 -0.00512 -0.00279 -0.00867 -0.01034 0.00379
45 0.04931 -0.09424 0.17105 0.02340 -0.03900 0.05807
46 -0.04763 -0.01373 -0.02186 -0.01592 -0.14038 -0.03707
47 -0.03681 -0.00033 0.02540 -0.09380 0.18092 0.05605
48 -0.12000 -0.09592 -0.14856 0.01546 -0.09909 -0.04003
13 14 15 16 17 18
Frequency 344.50 360.14 383.40 392.06 436.50 460.40
1 -0.00748 0.00228 0.01716 0.03777 -0.00036 -0.13708
2 0.00787 0.00599 -0.04894 -0.07309 -0.04261 -0.00342
3 -0.07872 0.00190 0.01032 -0.01717 0.00649 0.01624
4 0.01710 -0.00379 0.01001 0.02983 -0.00623 -0.10838
5 0.00128 -0.00462 0.07619 0.05947 0.03896 0.03985
6 0.10555 -0.00474 -0.01486 0.00477 -0.01916 0.02222
7 0.00628 0.00471 -0.03410 0.02782 0.01775 -0.03134
8 0.00688 -0.01226 0.10490 0.06808 0.02717 0.00479
9 0.10262 0.00040 -0.03589 0.07163 -0.05793 0.02174
10 -0.02225 0.00389 -0.01528 0.01174 0.03832 -0.00392
11 0.01157 -0.01328 0.06677 0.01153 -0.04369 -0.02708
12 -0.09734 -0.01624 0.04552 -0.08078 0.07599 -0.02227
13 -0.03010 0.02050 -0.05039 -0.00734 0.01047 0.08265
14 0.00497 -0.00868 0.03214 -0.00620 -0.04008 0.00491
15 -0.10100 0.00776 0.03766 -0.02392 -0.07435 -0.00532
16 -0.00949 -0.00063 -0.00164 -0.00584 -0.03935 0.01692
17 -0.00183 -0.01043 0.00276 -0.01511 -0.02489 0.03553
18 -0.06674 0.01611 -0.00193 0.04309 -0.11886 0.01189
19 0.01249 -0.00552 0.01021 -0.00597 -0.00409 -0.01363
20 -0.00107 -0.00207 0.06262 0.04747 0.03563 0.07600
21 0.08574 -0.01497 0.02227 -0.07636 0.08706 -0.00780
22 0.01218 -0.01877 0.04542 -0.03465 -0.05016 0.02006
23 0.00038 -0.01216 -0.03691 -0.03871 -0.02117 -0.01513
24 -0.02987 0.01801 -0.01985 0.04365 -0.02953 -0.00516
25 0.03306 -0.03313 0.05042 -0.04700 -0.01478 0.01868
26 -0.03758 0.02926 -0.08632 0.05470 0.04378 -0.03539
27 0.00098 0.00576 -0.00588 0.00925 0.02657 -0.00152
28 0.00020 -0.00875 0.04297 0.03137 0.01355 0.02855
29 0.02868 -0.03876 -0.03249 -0.09880 -0.03232 -0.02035
30 0.00079 0.00775 -0.01492 0.00130 0.02614 -0.00894
31 -0.01262 0.02593 -0.06563 -0.00230 0.02836 0.11212
32 -0.01171 0.05727 -0.05960 0.02384 0.05724 -0.01562
33 0.06280 -0.06835 -0.02492 0.02227 0.02351 -0.00794
34 0.00219 0.01218 -0.10077 -0.06768 -0.08981 -0.16986
35 0.00969 0.00811 -0.09177 -0.12032 -0.07263 -0.01310
36 -0.04412 0.02188 -0.05911 0.09599 -0.08028 -0.00636
37 0.00412 0.00979 -0.04750 0.05866 0.06870 0.04295
38 0.00183 -0.00840 0.10153 0.07721 0.05371 0.04774
39 0.15405 -0.01960 -0.08632 0.15337 -0.05429 0.01969
40 -0.02114 -0.00724 0.02918 0.04827 0.09608 -0.04498
41 0.00879 -0.00880 0.04195 -0.01255 -0.06424 -0.00267
42 -0.13803 -0.08995 0.04360 -0.13602 0.24998 -0.04170
43 0.01104 0.00103 -0.04371 -0.07554 -0.00939 0.02258
44 0.00132 -0.00555 0.09481 0.07701 0.05302 0.05067
45 0.09807 -0.02105 0.05849 -0.15593 0.25647 -0.03544
46 0.00905 0.06768 0.05331 -0.05574 -0.07716 0.11890
47 -0.02547 0.00532 -0.11148 0.05058 0.09594 -0.01426
48 0.20642 0.86536 0.21942 -0.17804 -0.01662 -0.05496
19 20 21 22 23 24
Frequency 524.33 572.62 664.63 677.14 740.75 770.28
1 0.00372 0.01280 -0.00266 -0.04717 0.04291 0.07984
2 0.02774 0.01782 -0.01421 -0.02985 0.00345 0.00254
3 0.02127 -0.02002 0.00966 0.00286 -0.00658 -0.00171
4 -0.01534 0.02522 -0.01547 -0.00900 0.01219 0.00922
5 -0.03271 -0.03764 -0.01250 -0.01042 0.00144 0.01399
6 -0.12296 0.11678 -0.10985 0.04988 0.00802 -0.04349
7 -0.02793 -0.03110 0.05242 0.10335 -0.03709 -0.04507
8 -0.02122 -0.02546 -0.02139 -0.03518 0.00699 0.02835
9 0.02144 -0.02918 0.05756 -0.04766 -0.04109 0.05686
10 -0.02018 -0.01125 0.04140 0.11514 -0.03217 -0.03970
11 0.06761 0.08516 0.05680 0.07802 0.00473 -0.01571
12 0.00529 0.03311 -0.05987 0.00842 -0.03399 0.07607
13 -0.00526 0.02390 0.01835 -0.01819 0.00849 0.00407
14 0.06913 0.07973 0.02640 0.03233 0.00588 -0.00859
15 -0.11305 0.02588 0.13261 -0.06766 -0.02019 -0.07635
16 0.02539 -0.00845 -0.05526 -0.06028 -0.01433 -0.06386
17 0.04019 0.04447 0.02354 0.03234 -0.00007 0.00341
18 0.01853 -0.08935 -0.04998 0.05442 0.11255 0.03686
19 0.03469 0.01950 -0.04385 -0.09347 -0.02970 -0.09094
20 -0.01733 -0.02198 -0.03282 -0.05566 -0.01345 -0.03646
21 0.02317 -0.02475 0.05216 -0.00634 0.02779 0.00827
22 0.00679 -0.05928 -0.04314 0.02101 -0.07571 0.01116
23 -0.00774 -0.03020 -0.00413 0.02739 -0.02308 0.03014
24 0.05712 -0.01584 -0.06577 0.02872 -0.13965 0.01063
25 -0.03708 -0.03763 0.00485 -0.00457 0.03170 -0.00451
26 0.00003 0.01740 -0.02104 -0.04987 -0.00595 -0.03318
27 0.00015 0.03782 0.02715 -0.00079 0.03589 0.00437
28 0.00762 0.03003 0.03119 0.02623 0.02573 0.02176
29 -0.06044 -0.07763 -0.00453 -0.00096 0.01954 0.01405
30 -0.02041 0.01769 0.00937 -0.02906 0.03509 -0.02285
31 0.01492 0.03172 0.00677 -0.01847 0.04432 0.08956
32 -0.03917 -0.02607 0.01421 0.02760 -0.00074 0.00052
33 0.02127 -0.00855 -0.01333 0.00910 -0.00797 0.00475
34 0.06747 0.05586 -0.01702 -0.08899 0.02108 0.00542
35 0.05101 0.03779 -0.02045 -0.04463 -0.00775 -0.02874
36 0.05005 -0.08259 0.03004 0.00805 0.02231 -0.01324
37 -0.05373 -0.14162 0.03643 0.09258 -0.03369 -0.13229
38 -0.05475 -0.06665 -0.03659 -0.03967 -0.01442 0.00842
39 0.29400 -0.24570 0.14815 -0.06066 0.24967 -0.29833
40 -0.04401 -0.09734 -0.00647 0.12697 -0.01391 -0.12784
41 0.09695 0.12775 0.07142 0.07837 0.01672 0.00919
42 0.25952 -0.05849 -0.25996 0.12638 0.33236 -0.33477
43 0.12143 0.06165 -0.00486 -0.11028 -0.11400 -0.17046
44 -0.04805 -0.05522 -0.03692 -0.05925 0.00841 0.01185
45 0.21277 -0.12614 0.25437 -0.12267 -0.24619 0.05780
46 0.11555 0.13304 0.01446 -0.03132 0.04359 0.02957
47 -0.07450 -0.05765 0.01309 0.02949 -0.00018 0.02613
48 0.03960 -0.08138 -0.05287 0.04215 0.02153 -0.03076
25 26 27 28 29 30
Frequency 773.63 800.49 856.41 877.36 937.46 1045.61
1 0.05250 -0.02227 -0.00119 0.00259 -0.07558 -0.02134
2 0.00044 0.00290 -0.00007 -0.00020 -0.00134 0.00342
3 -0.01918 0.00353 -0.01487 -0.00326 0.01046 0.00241
4 0.01656 0.00474 0.00882 0.00240 0.03196 0.01481
5 0.01253 0.00107 -0.00015 0.00184 -0.02736 -0.00181
6 0.05608 -0.00312 0.07448 0.02363 -0.00541 0.00159
7 -0.04120 -0.00997 -0.01296 0.01027 -0.03093 -0.00090
8 0.02306 0.04565 0.00523 0.00122 0.15595 -0.06244
9 -0.04554 0.00266 -0.08444 0.07522 0.00497 0.00010
10 -0.04319 0.01496 0.01057 -0.00747 0.00802 0.01431
11 -0.02115 0.08534 0.00262 -0.00064 0.03138 0.09747
12 -0.06394 -0.00443 0.06603 -0.06939 -0.00253 -0.00215
13 0.01868 -0.00421 -0.00416 -0.00023 -0.00373 -0.01725
14 -0.01392 0.01408 -0.00137 -0.00156 -0.03248 -0.04537
15 0.08585 0.00445 -0.01938 0.00868 0.00122 0.00349
16 -0.06000 -0.00649 0.00257 0.00019 0.04629 0.05028
17 0.00746 -0.06672 0.00036 0.00336 -0.06658 -0.15214
18 -0.06798 -0.01062 0.04818 0.04764 -0.00573 -0.00590
19 -0.06589 -0.04432 -0.01660 -0.01773 0.03361 0.02151
20 -0.02548 -0.06451 -0.00369 -0.00376 -0.12637 0.06970
21 -0.00088 0.01330 -0.10157 -0.09502 -0.00422 -0.01065
22 0.05111 0.06380 -0.00960 -0.00481 -0.03005 -0.01668
23 0.04179 -0.09262 -0.01022 -0.00537 0.04818 0.03232
24 0.08987 0.00590 -0.02965 -0.03576 -0.00787 0.00751
25 -0.02590 0.07059 0.01018 0.00650 -0.04772 -0.03382
26 -0.02727 0.07541 0.00268 0.00115 -0.01446 -0.00947
27 -0.01317 -0.06628 0.00199 0.00551 0.03543 0.02164
28 0.00901 -0.10604 -0.00183 -0.00227 0.03473 0.02975
29 0.00063 -0.01088 0.00487 0.00151 0.02246 0.03417
30 -0.04091 0.06007 0.00848 0.01014 -0.02331 -0.02653
31 0.05537 0.05145 0.00362 -0.00029 0.02796 0.02870
32 0.00270 0.00052 -0.00012 0.00091 -0.00151 -0.00373
33 -0.02292 -0.00502 0.00484 -0.00296 -0.00335 -0.00464
34 0.00083 -0.05551 -0.00391 -0.00917 0.04721 -0.01832
35 -0.02187 -0.01017 -0.00073 -0.00374 0.04950 0.00504
36 -0.01595 0.00241 -0.02330 -0.02793 0.00250 -0.00086
37 -0.00450 -0.08233 0.05716 -0.06184 -0.00716 -0.22536
38 0.01458 0.00849 0.00327 0.00530 0.17226 -0.18598
39 0.30524 0.01186 0.43029 -0.46572 -0.00237 0.02601
40 -0.00654 0.02271 -0.03870 0.06021 0.17830 -0.10616
41 -0.01623 0.08423 0.00626 -0.00770 -0.06207 0.16929
42 0.34749 0.01236 -0.33873 0.42138 -0.01852 0.03036
43 -0.10945 -0.13378 0.10496 0.10719 0.11431 -0.31700
44 0.00734 -0.01906 -0.01266 -0.01575 -0.17640 0.26888
45 0.09580 0.00420 0.53575 0.53182 -0.02556 0.09043
46 0.02046 0.04617 -0.00678 -0.00287 -0.01879 -0.08770
47 0.01705 0.00487 0.00391 0.00143 0.01458 0.03909
48 -0.01959 -0.03943 -0.00477 0.00711 0.00828 0.00280
31 32 33 34 35 36
Frequency 1121.39 1154.40 1164.57 1253.65 1269.29 1284.95
1 -0.02728 -0.01520 0.05248 -0.05234 0.04385 -0.05393
2 -0.01007 -0.00224 0.04874 0.02001 -0.00177 -0.02306
3 0.00335 0.00191 -0.00706 0.00690 -0.00594 0.00739
4 0.03412 0.02264 -0.04873 0.11520 -0.08130 0.09549
5 0.00508 -0.00778 0.07911 0.03441 -0.03536 0.05877
6 -0.00310 -0.00220 0.00644 -0.01479 0.01109 -0.01357
7 0.03039 -0.04359 -0.00009 0.01743 -0.02917 0.03378
8 -0.00161 -0.00362 -0.03496 0.01268 0.04507 0.01954
9 -0.00354 0.00574 -0.00047 -0.00237 0.00402 -0.00439
10 -0.04451 0.03851 0.00600 -0.01645 0.03317 0.00866
11 -0.05284 -0.04155 -0.01204 -0.04493 0.02834 -0.03547
12 0.00511 -0.00553 -0.00058 0.00205 -0.00451 -0.00125
13 0.03333 0.02456 0.00013 0.06310 0.14460 0.02672
14 0.08684 0.03856 0.03636 0.00033 -0.05006 -0.02860
15 -0.00548 -0.00363 0.00095 -0.00491 -0.01772 -0.00556
16 0.04990 0.01103 0.03798 0.03346 0.06845 -0.08248
17 -0.04030 0.02059 -0.07842 0.09559 -0.01295 -0.04534
18 -0.00852 -0.00247 -0.00735 -0.00726 -0.01049 0.01454
19 -0.01533 -0.01445 0.00179 0.01441 -0.06605 -0.00812
20 -0.04751 0.00505 -0.05379 -0.06602 0.00225 0.02584
21 -0.00194 0.00011 0.00105 -0.00286 0.00775 0.00153
22 -0.00928 -0.01279 -0.00746 -0.00802 -0.05016 -0.00670
23 0.00399 0.00689 0.00909 -0.01178 0.08893 0.02072
24 -0.00231 0.00577 0.00060 -0.00097 0.01078 0.00922
25 -0.00845 0.00999 -0.01498 0.00210 0.05456 0.02009
26 0.00254 -0.00121 0.00020 0.00338 -0.01317 -0.00702
27 0.00647 -0.00562 0.00949 -0.00040 -0.03242 -0.01295
28 0.00373 -0.00007 0.00832 -0.00099 -0.01903 -0.00427
29 0.00180 -0.00532 0.01460 -0.00754 -0.05444 -0.00355
30 -0.00199 0.00118 -0.00819 0.00343 0.02474 0.00209
31 -0.03978 -0.02974 -0.01914 -0.02181 -0.07647 -0.02221
32 0.02287 0.02222 0.01507 -0.02878 0.00060 0.03099
33 0.00663 0.00440 0.00294 0.00043 0.00925 0.00427
34 0.08238 0.04165 -0.64396 -0.34085 0.06094 0.17163
35 0.03673 0.02052 -0.24094 -0.09914 0.00288 0.07435
36 -0.00879 -0.00262 0.08632 0.05730 -0.01203 -0.01802
37 0.39105 -0.45187 -0.04356 -0.22864 -0.07233 -0.29688
38 0.19656 -0.23294 -0.06440 -0.13313 0.03407 -0.16566
39 -0.05226 0.05894 0.01021 0.03110 0.01103 0.04170
40 -0.21258 0.54299 -0.00797 -0.21142 -0.11358 -0.35895
41 0.03703 -0.33470 -0.00830 0.06937 0.12492 0.17096
42 0.02494 -0.07824 -0.00414 0.02483 0.01764 0.04783
43 -0.42702 -0.21944 0.21502 -0.25250 -0.01949 0.32240
44 0.18396 0.12322 -0.18093 0.08426 -0.02788 -0.15854
45 0.09939 0.04882 -0.03593 0.04991 0.00835 -0.05471
46 0.42093 0.32010 0.23109 -0.38245 -0.06251 0.34133
47 -0.14276 -0.10308 -0.07482 0.09821 -0.00785 -0.10176
48 -0.04404 -0.03680 -0.03148 0.06750 0.01030 -0.04257
37 38 39 40 41 42
Frequency 1311.85 1377.49 1441.52 1488.85 1519.87 1595.31
1 -0.02357 -0.00217 -0.00294 0.02114 0.01536 -0.00225
2 0.00532 0.00820 0.03646 0.00726 -0.00392 -0.02045
3 0.00319 0.00026 0.00044 -0.00289 -0.00215 0.00029
4 0.04790 0.02309 0.04335 -0.08736 -0.07282 -0.01803
5 0.00455 -0.08676 -0.10555 -0.03517 -0.01969 0.15102
6 -0.00669 -0.00301 -0.00616 0.01155 0.01057 0.00279
7 0.03812 0.11928 -0.06757 0.02310 0.07133 -0.03572
8 -0.02614 0.03788 0.00937 0.06458 0.05352 -0.07378
9 -0.00563 -0.01614 0.00956 -0.00304 -0.00864 0.00462
10 -0.05306 -0.12289 0.03384 0.08891 0.00604 -0.01215
11 -0.00294 0.04636 0.04032 -0.05851 -0.04189 0.06556
12 0.00648 0.01705 -0.00388 -0.01205 -0.00199 0.00325
13 -0.09387 -0.02004 0.02109 -0.10566 -0.05755 -0.03447
14 0.02816 -0.09937 -0.08923 -0.03668 0.03995 -0.13653
15 0.01334 -0.00066 -0.00542 0.01200 0.00853 0.00146
16 -0.00062 0.08093 -0.11373 0.01930 0.01764 0.05118
17 -0.01712 0.05528 0.03160 0.05547 0.00537 0.08588
18 0.00149 -0.01257 0.01903 -0.00247 -0.00484 -0.00903
19 0.02301 -0.08686 0.09405 0.05403 0.02617 0.02771
20 0.00822 0.05221 0.01921 -0.02744 -0.02036 -0.08642
21 -0.00437 0.01243 -0.01426 -0.00688 -0.00529 -0.00328
22 -0.05119 0.01174 -0.03868 0.06818 -0.13925 -0.03560
23 0.15005 -0.02511 -0.00948 0.04195 -0.06235 -0.00598
24 -0.00109 -0.00591 0.03180 -0.05364 0.09337 0.01754
25 0.07373 -0.01743 0.03638 -0.03725 0.07580 0.01921
26 -0.02377 0.00735 -0.00663 0.00232 -0.00398 0.00020
27 -0.04169 0.01009 -0.02226 0.02379 -0.04556 -0.01057
28 -0.03635 0.00509 0.00687 -0.02369 0.03696 0.00443
29 -0.09533 0.00622 0.01133 -0.04250 0.05454 0.00113
30 0.04358 -0.00332 -0.00778 0.02353 -0.03339 -0.00232
31 0.05772 0.00393 -0.01387 0.01434 0.02802 0.00289
32 -0.00890 0.01494 0.02726 0.01706 -0.00579 0.01977
33 -0.00612 0.00094 0.00097 0.00255 -0.00975 -0.00067
34 -0.10817 -0.16151 -0.32243 -0.02280 0.05350 0.16725
35 -0.02833 -0.06083 -0.10178 -0.01479 0.01607 0.05861
36 0.01464 0.02334 0.05098 -0.00291 -0.00274 -0.02326
37 0.09494 -0.05525 0.17084 -0.22150 -0.15864 0.07897
38 -0.00314 -0.06390 0.14392 -0.05801 -0.06595 -0.01236
39 -0.00623 0.00788 -0.03156 0.03856 0.00033 -0.01543
40 0.10294 0.05051 0.00597 -0.27534 -0.12708 0.04814
41 -0.10046 -0.05852 0.06278 0.14712 0.02153 0.02902
42 -0.01448 -0.00529 0.00480 0.02790 0.03328 -0.00398
43 0.00767 0.06424 -0.09146 -0.19005 -0.04407 -0.09282
44 0.01979 -0.03196 0.14185 0.10770 0.02139 -0.02518
45 0.00091 -0.00932 0.01955 0.01294 0.03771 0.01903
46 -0.03454 0.23608 0.23048 0.17327 -0.01699 0.17680
47 0.03075 -0.07142 -0.06523 -0.04526 0.01102 -0.05071
48 -0.00201 -0.02775 -0.02732 -0.02929 0.02110 -0.02053
43 44 45 46 47 48
Frequency 1628.71 3088.85 3104.77 3152.24 3698.15 3722.10
1 -0.01120 0.00040 -0.00048 0.00009 -0.00200 0.02387
2 0.00505 -0.00009 -0.00032 0.00026 0.00449 -0.05490
3 0.00148 -0.00006 0.00007 0.00000 0.00026 -0.00319
4 0.09190 -0.00203 0.00288 0.00207 -0.00010 -0.00008
5 -0.03107 -0.00045 0.00223 -0.00271 0.00040 -0.00258
6 -0.01202 0.00028 -0.00039 -0.00033 0.00003 -0.00000
7 -0.11099 -0.02197 0.03251 0.00122 -0.00002 -0.00092
8 -0.02083 0.04377 -0.05761 -0.00386 -0.00004 0.00074
9 0.01507 0.00323 -0.00475 -0.00022 0.00000 0.00013
10 0.11587 -0.03048 -0.02665 -0.00375 0.00148 0.00031
11 -0.03610 -0.05631 -0.04361 -0.00664 0.00075 -0.00003
12 -0.01580 0.00328 0.00297 0.00041 -0.00017 -0.00004
13 -0.08956 -0.00254 -0.00224 -0.00083 0.00001 0.00024
14 0.00222 0.00102 0.00137 -0.00083 -0.00255 -0.00023
15 0.01153 0.00031 0.00035 0.00011 -0.00012 0.00000
16 0.10852 0.00081 0.00021 -0.00240 0.00065 -0.00011
17 0.02482 0.00004 0.00022 0.00021 0.00116 -0.00003
18 -0.01834 -0.00014 -0.00007 0.00043 -0.00009 0.00002
19 -0.11820 -0.00176 -0.00402 0.03998 0.00038 -0.00014
20 0.05065 -0.00354 -0.00700 0.07197 -0.00041 0.00057
21 0.01685 0.00030 0.00064 -0.00660 -0.00007 0.00001
22 -0.03140 -0.00103 -0.00078 -0.00051 0.00017 0.00091
23 -0.01649 -0.00032 -0.00033 0.00019 -0.00052 0.00028
24 0.01734 0.00059 0.00044 0.00042 -0.00008 -0.00054
25 0.01186 0.00060 0.00013 0.00040 -0.00020 -0.00053
26 0.00180 -0.00003 0.00001 -0.00016 -0.00004 0.00006
27 -0.00647 -0.00031 -0.00006 -0.00026 0.00002 0.00027
28 0.00901 0.00021 0.00038 -0.00015 0.00005 -0.00019
29 0.00760 0.00022 0.00044 0.00068 0.00022 -0.00025
30 -0.00588 -0.00015 -0.00027 -0.00017 -0.00001 0.00016
31 0.01628 0.00025 0.00039 0.00026 -0.02198 -0.00202
32 0.00276 -0.00048 -0.00034 0.00023 -0.05572 -0.00450
33 -0.00324 -0.00008 -0.00008 -0.00001 -0.00193 -0.00013
34 -0.05487 0.00444 -0.00552 -0.00244 0.02954 -0.36570
35 -0.01475 0.00104 0.00132 -0.00000 -0.07275 0.89011
36 0.01040 -0.00054 0.00076 0.00043 -0.00398 0.04963
37 0.10267 0.27611 -0.35992 -0.02133 -0.00080 0.00077
38 0.09932 -0.51302 0.65978 0.03936 0.00160 -0.00161
39 -0.01759 -0.04020 0.05238 0.00316 0.00008 -0.00013
40 -0.10253 0.36789 0.28775 0.04496 -0.00629 -0.00127
41 0.08738 0.65890 0.49791 0.07878 -0.00527 -0.00192
42 0.01730 -0.04000 -0.03158 -0.00488 0.00061 -0.00005
43 0.11086 0.02091 0.04399 -0.45714 -0.00198 -0.00016
44 -0.07650 0.03885 0.07883 -0.82762 -0.00255 0.00092
45 -0.01310 -0.00366 -0.00828 0.07540 0.00025 -0.00001
46 0.03802 0.00874 0.00454 0.00087 0.33154 0.02709
47 -0.00748 0.00540 0.00319 -0.00230 0.90405 0.07371
48 -0.00180 -0.00225 -0.00101 0.00065 0.03497 0.00336
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -74.993 || -0.062 0.019 0.028
2 -36.182 || -0.231 -0.075 0.020
3 -25.341 || 0.007 -0.023 0.022
4 10.399 || -0.047 -0.049 0.388
5 29.763 || 0.143 0.092 -0.060
6 36.211 || -0.210 0.059 0.011
7 50.290 || -0.034 -0.149 0.113
8 118.223 || 0.134 0.031 0.034
9 160.591 || 0.301 0.173 -0.256
10 209.194 || 0.056 0.037 0.057
11 313.155 || -0.079 0.005 -0.536
12 316.286 || 0.081 0.069 1.265
13 344.495 || -0.214 0.019 0.354
14 360.145 || -0.015 -0.098 1.151
15 383.398 || -0.014 0.052 0.206
16 392.055 || 0.690 0.082 -0.062
17 436.497 || -0.375 -0.037 -0.045
18 460.399 || 0.089 -0.274 -0.207
19 524.327 || 0.548 -0.006 0.523
20 572.619 || 0.380 0.182 -0.687
21 664.628 || 0.082 0.113 -0.089
22 677.142 || -0.083 0.319 0.061
23 740.752 || -0.538 -0.023 0.145
24 770.284 || -1.157 0.187 -0.506
25 773.634 || -0.477 0.192 0.742
26 800.495 || 0.188 -0.684 -0.115
27 856.410 || 0.118 -0.166 0.433
28 877.357 || 0.358 0.067 0.155
29 937.462 || 0.629 0.351 -0.111
30 1045.607 || -0.567 0.407 0.163
31 1121.392 || 1.555 0.497 -0.101
32 1154.396 || 0.869 0.392 0.058
33 1164.567 || -1.831 -0.054 0.341
34 1253.647 || -0.177 -0.281 0.158
35 1269.293 || -0.316 1.926 0.214
36 1284.952 || 2.053 0.047 -0.190
37 1311.850 || -1.121 2.029 -0.043
38 1377.485 || 0.584 0.343 -0.111
39 1441.515 || -0.234 -0.576 0.366
40 1488.849 || -1.125 0.195 -0.374
41 1519.866 || -2.752 -0.595 1.371
42 1595.310 || 0.083 -0.463 0.218
43 1628.710 || 0.045 -0.305 0.085
44 3088.849 || -0.265 -0.000 -0.041
45 3104.768 || 0.201 0.059 -0.094
46 3152.243 || 0.245 -0.141 -0.087
47 3698.148 || 0.742 0.782 -0.072
48 3722.101 || -1.236 0.811 0.299
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -74.993 || 0.000218 0.005 0.213 0.051
2 -36.182 || 0.002570 0.059 2.505 0.596
3 -25.341 || 0.000045 0.001 0.044 0.010
4 10.399 || 0.006716 0.155 6.548 1.557
5 29.763 || 0.001407 0.032 1.372 0.326
6 36.211 || 0.002066 0.048 2.014 0.479
7 50.290 || 0.001566 0.036 1.527 0.363
8 118.223 || 0.000868 0.020 0.846 0.201
9 160.591 || 0.008079 0.186 7.876 1.873
10 209.194 || 0.000337 0.008 0.329 0.078
11 313.155 || 0.012714 0.293 12.394 2.947
12 316.286 || 0.069844 1.611 68.087 16.192
13 344.495 || 0.007439 0.172 7.252 1.724
14 360.145 || 0.057853 1.335 56.398 13.412
15 383.398 || 0.001964 0.045 1.915 0.455
16 392.055 || 0.021081 0.486 20.551 4.887
17 436.497 || 0.006237 0.144 6.080 1.446
18 460.399 || 0.005463 0.126 5.325 1.266
19 524.327 || 0.024895 0.574 24.269 5.771
20 572.619 || 0.028136 0.649 27.428 6.523
21 664.628 || 0.001185 0.027 1.155 0.275
22 677.142 || 0.004872 0.112 4.749 1.129
23 740.752 || 0.013477 0.311 13.138 3.124
24 770.284 || 0.070661 1.630 68.884 16.381
25 773.634 || 0.035314 0.815 34.426 8.187
26 800.495 || 0.022396 0.517 21.833 5.192
27 856.410 || 0.009941 0.229 9.691 2.305
28 877.357 || 0.006785 0.157 6.615 1.573
29 937.462 || 0.023025 0.531 22.446 5.338
30 1045.607 || 0.022264 0.514 21.704 5.161
31 1121.392 || 0.115975 2.676 113.058 26.886
32 1154.396 || 0.039541 0.912 38.547 9.167
33 1164.567 || 0.150484 3.472 146.699 34.886
34 1253.647 || 0.005853 0.135 5.706 1.357
35 1269.293 || 0.167086 3.855 162.884 38.735
36 1284.952 || 0.184344 4.253 179.708 42.736
37 1311.850 || 0.232880 5.373 227.023 53.988
38 1377.485 || 0.020431 0.471 19.917 4.736
39 1441.515 || 0.022551 0.520 21.984 5.228
40 1488.849 || 0.062555 1.443 60.982 14.502
41 1519.866 || 0.424955 9.804 414.267 98.516
42 1595.310 || 0.011638 0.268 11.345 2.698
43 1628.710 || 0.004424 0.102 4.313 1.026
44 3088.849 || 0.003130 0.072 3.051 0.726
45 3104.768 || 0.002289 0.053 2.232 0.531
46 3152.243 || 0.003783 0.087 3.688 0.877
47 3698.148 || 0.050550 1.166 49.278 11.719
48 3722.101 || 0.098626 2.275 96.146 22.864
----------------------------------------------------------------------------
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Projected Nuclear Hessian trans-rot subspace norm:2.7333D-33
(should be close to zero!)
--------------------------------------------------------
MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu)
--------------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 2.76290D+01
2 -8.57224D+00 3.33143D+01
3 -3.53549D+00 1.15006D+00 1.81117D+00
4 -2.00239D+01 1.07923D+00 2.33330D+00 5.34996D+01
5 -2.61443D+00 -7.11356D+00 3.55190D-01 -1.64197D+00 5.62580D+01
6 2.27505D+00 -1.64112D-01 -2.75666D+00 -5.79990D+00 2.90192D-01 1.19496D+01
7 -2.82068D+00 -2.92624D+00 4.46964D-01 -1.27954D+01 -3.25830D+00 1.05807D+00 5.50592D+01
8 -3.14867D-01 1.49379D-01 5.09076D-02 -8.73617D+00 -2.18013D+01 1.11923D+00 -2.33640D+00 5.56857D+01
9 4.69687D-01 3.79082D-01 3.82114D-01 9.90672D-01 3.73174D-01 -4.96198D+00 -6.26323D+00 5.32603D-01 9.95605D+00
10 6.58781D-02 4.14066D-01 6.09145D-02 -2.03130D+00 -5.71404D+00 3.63063D-01 -2.80170D+01 2.27644D+00 3.30716D+00 5.58683D+01
11 -2.19128D-01 -5.76361D-01 2.54666D-02 -2.47047D+00 2.56071D+00 3.18110D-01 -1.87140D+00 -9.16742D+00 1.88591D-01 2.32915D+00
12 1.53737D-01 -2.35867D-02 4.22614D-01 3.23225D-01 9.23186D-01 2.26433D-01 3.05083D+00 -4.67480D-01 -4.27876D+00 -6.24997D+00
13 2.52318D-01 -6.24871D-02 -1.31898D-02 1.19266D-02 3.44399D-01 -2.51391D-02 -2.01158D+00 2.31498D+00 3.02167D-01 -1.24478D+01
14 -1.63834D-02 4.32607D-01 6.24555D-03 -2.10661D-02 -5.64677D+00 2.32037D-02 5.45336D+00 2.38553D+00 -7.26785D-01 3.14215D+00
15 -3.45325D-02 1.97973D-03 -8.03144D-02 6.49502D-03 -6.46083D-02 -1.66676D-01 3.58076D-01 -2.73932D-01 8.44511D-02 1.08356D+00
16 -2.83603D-02 -4.09314D-01 3.39584D-02 -1.98484D+00 5.57796D+00 4.98547D-01 -3.10817D+00 -1.71692D+00 3.76754D-01 3.76790D+00
17 1.54590D-01 -4.51048D-01 -4.14471D-02 2.25968D+00 1.63608D+00 -2.74150D-01 -1.48810D+00 -1.14909D+00 2.07225D-01 1.62498D+00
18 2.02995D-02 9.63086D-02 2.53177D-01 2.36256D-01 -1.01395D+00 -1.54068D-02 5.44069D-01 3.05607D-01 -1.44444D-01 -5.88538D-01
19 -2.63078D+00 3.49493D+00 4.31936D-01 -1.27668D+01 4.33072D+00 9.42857D-01 4.06555D+00 1.33436D+00 -4.68252D-01 -2.99705D+00
20 9.27304D-01 1.58079D-01 -1.21879D-01 9.19875D+00 -2.32817D+01 -1.25856D+00 -1.46943D+00 -4.13290D+00 2.07073D-01 1.74858D+00
21 5.04898D-01 -4.65633D-01 3.71205D-01 1.00129D+00 -4.01659D-01 -5.25361D+00 -5.93910D-01 -2.58941D-01 6.52324D-01 3.79302D-01
22 2.64023D-01 9.79857D-02 1.32482D-01 -3.48279D-01 -4.73828D-01 2.52967D-01 1.53713D-01 -8.07620D-02 -9.06122D-02 3.28057D-03
23 -3.05046D-01 -5.34310D-02 1.38545D-01 1.46695D-01 8.54198D-01 -2.37762D-02 -5.27233D-01 -2.67356D-01 3.14943D-02 5.20645D-03
24 -9.08478D-02 8.81304D-03 -4.42043D-02 9.62748D-02 5.11236D-02 5.21888D-01 -1.30279D-01 3.86909D-02 -4.75893D-02 -2.18006D-02
25 -1.71875D-01 1.81958D-02 -7.09813D-02 -1.29667D-01 3.15075D-01 -1.41447D-01 -3.69198D-01 -9.87322D-02 8.29747D-02 7.58831D-02
26 9.79329D-02 -3.22441D-02 -2.26575D-03 5.71798D-02 -4.11298D-02 3.81611D-02 9.62774D-02 3.78247D-02 -1.48443D-02 -3.08313D-02
27 9.68641D-02 -2.36843D-02 1.86600D-02 8.30965D-02 -5.44269D-02 -1.31351D-02 6.03112D-02 2.13446D-03 -6.79702D-03 7.35422D-02
28 1.32889D-02 3.11055D-02 -6.36411D-02 3.37013D-02 -1.17057D-01 -1.25597D-02 -2.81785D-02 1.00020D-01 3.18827D-02 -5.40973D-03
29 1.07705D-01 2.45043D-02 -1.00888D-01 -2.47458D-01 -1.42779D-01 -2.14219D-02 4.42445D-02 4.34490D-02 2.62357D-02 -1.98778D-01
30 -3.71257D-03 -2.13964D-02 4.89446D-02 4.21737D-02 8.47918D-02 -4.23377D-02 1.06308D-02 -4.74949D-02 -1.23937D-02 7.16193D-02
31 -7.96404D-01 5.18801D-02 9.79027D-02 7.59859D-01 -2.79760D-01 -6.74920D-02 7.81313D-01 3.30785D-01 -1.32635D-02 -3.58558D+00
32 5.08985D-02 1.58816D-02 -3.05635D-03 6.68477D-02 4.42864D-01 -2.65507D-02 -2.80230D-01 -5.78102D-01 2.31616D-02 2.71776D+00
33 6.23216D-02 -8.35702D-03 -3.45870D-02 -1.69915D-01 1.06954D-02 -7.30590D-02 1.12029D-02 -1.41491D-02 4.62024D-01 4.86237D-01
34 -2.13656D+01 2.83134D+01 2.78789D+00 -8.08150D+00 1.29115D+01 9.92841D-01 4.08364D-01 2.13582D-01 -3.80181D-02 -8.88798D-02
35 4.18642D+01 -1.07940D+02 -5.60501D+00 -1.03519D+00 -6.09346D-01 1.24039D-01 -1.59830D+00 1.13574D+00 2.19032D-01 3.75177D-02
36 2.53514D+00 -3.78805D+00 -9.63413D-01 1.50141D+00 -1.91249D+00 -1.21590D+00 -4.22153D-03 9.77679D-02 -9.65759D-03 4.05993D-02
37 9.97458D-01 1.16758D-01 -2.64230D-01 2.01135D+00 -3.03403D+00 -1.02547D-01 -3.20188D+01 3.07001D+01 3.38756D+00 -3.54904D+00
38 8.01333D-02 6.37408D-01 1.20243D-02 5.11128D+00 -5.10939D+00 -7.17412D-01 3.13524D+01 -7.41755D+01 -4.61336D+00 -3.64528D-01
39 -1.87939D-01 -2.54049D-02 -7.19805D-01 -1.89172D-01 4.97023D-01 1.18305D+00 3.39690D+00 -4.56608D+00 -8.98970D+00 4.74598D-01
40 -5.04430D-02 -3.14959D-01 7.84857D-03 -1.25761D+00 -1.82005D-01 4.15565D-01 -4.10763D+00 -8.07214D+00 4.91935D-01 -3.24725D+01
41 2.98432D-02 2.01310D-02 -1.28033D-02 2.34519D-01 7.81685D-01 -3.94373D-02 3.26483D-01 9.25508D-01 -4.72123D-03 -3.22633D+01
42 1.63431D-01 5.15709D-02 8.40793D-02 3.19822D-01 -1.39758D-01 1.63737D+00 6.19800D-01 1.03611D+00 4.22293D-01 2.75136D+00
43 1.37429D-01 -2.57683D-01 -1.53165D-01 3.25228D+00 3.78889D+00 -2.49233D-01 -4.03171D-01 8.72124D-01 2.44459D-01 -1.20044D-01
44 -5.43577D-01 3.70451D-01 -1.65656D-03 -3.65073D+00 -4.66726D+00 6.25270D-01 1.39710D+00 -6.79093D-01 -1.14878D-01 1.41621D-01
45 -1.23866D-01 8.38103D-03 -7.62609D-01 -2.14743D-01 -4.90674D-01 1.79815D+00 4.19705D-01 -9.05358D-02 1.26404D+00 -1.41757D-01
46 -6.11379D-02 3.71278D-02 -7.13932D-03 -8.42588D-02 2.69345D-01 4.20001D-02 -2.66986D-01 2.02998D-01 3.08757D-02 1.15676D+00
47 2.19464D-02 -1.01298D-01 -1.46133D-02 -1.44718D-01 1.70234D-01 3.67364D-02 -1.47649D-01 -1.20294D-01 5.07151D-02 2.20889D+00
48 -2.77435D-01 -4.08901D-02 3.76433D-02 2.93053D-01 -9.01640D-02 9.72408D-03 3.15732D-01 1.10235D-01 -3.08184D-01 8.31956D-02
11 12 13 14 15 16 17 18 19 20
----- ----- ----- ----- -----
11 5.47572D+01
12 3.56216D-01 9.66643D+00
13 8.49699D+00 1.03585D+00 5.47142D+01
14 -2.14850D+01 -7.41100D-01 1.35209D+00 5.35047D+01
15 -1.42687D+00 -5.13187D+00 -5.41760D+00 6.18231D-01 1.20570D+01
16 -1.50523D+00 -3.99707D-01 -1.30326D+01 -4.12637D+00 1.08967D+00 5.33443D+01
17 -3.70242D+00 -1.01168D-01 -7.89871D+00 -1.95488D+01 5.59273D-01 6.05291D+00 4.50348D+01
18 2.46184D-01 5.67245D-01 1.33346D+00 2.35327D-01 -4.97752D+00 -7.60867D+00 -1.40078D+00 1.19332D+01
19 1.88505D+00 4.53975D-01 -1.52768D+00 -5.14831D+00 2.92623D-01 -2.60851D+01 3.53580D-01 3.30915D+00 5.52762D+01
20 -1.47052D+00 -3.06828D-01 -2.31209D+00 2.68186D+00 3.30981D-01 -2.64717D+00 -8.67776D+00 6.70907D-01 9.45711D-01 5.86432D+01
21 -2.64512D-01 -1.19781D-01 1.35361D-01 6.90538D-01 3.51159D-01 3.07722D+00 2.13598D-01 -4.51680D+00 -6.67770D+00 -5.46403D-01
22 -2.59329D-01 1.27855D-02 2.64475D+00 -4.88559D-01 -6.56169D-01 -7.06997D+00 -1.30082D-01 -3.74669D-01 -1.54074D+00 2.71916D+00
23 -3.75154D-01 -1.52124D-01 -1.06036D-01 -2.56471D+00 7.55267D-02 1.47489D-01 -7.70099D+00 -1.04113D-01 2.52216D+00 -4.65748D-01
24 2.44928D-02 5.77353D-01 -7.69845D-01 3.75730D-02 1.33236D-01 -4.87796D-01 -1.91846D-01 -5.24606D+00 -6.51141D-02 -1.46119D-01
25 -9.74440D-02 -1.15476D-02 -1.02550D+00 -1.82989D-01 2.91599D-01 -2.78651D+00 2.24034D+00 2.09597D+00 2.02600D-01 1.95067D-01
26 5.73015D-02 -1.58736D-02 4.55756D-02 -1.64476D-02 -5.70883D-02 2.55091D+00 1.60177D-01 -1.19052D+00 -5.89421D-02 -4.51900D-01
27 -1.16126D-02 -8.14793D-02 3.00679D-01 1.74749D-01 -1.16815D-01 1.99834D+00 -8.86649D-01 3.15426D-01 -2.19299D-03 -2.28853D-01
28 1.13735D-01 2.90564D-02 -2.32117D-01 1.95505D-01 8.24989D-02 1.10503D+00 -3.40595D-01 1.89892D-01 -5.97664D-01 4.10915D-01
29 -1.08063D-01 3.60453D-02 7.65958D-01 5.11035D-02 7.64637D-02 -9.86173D-01 -4.65831D+00 1.69414D+00 -4.30727D-01 -1.16701D-01
30 3.59594D-03 -1.35869D-01 2.55268D-02 -6.57697D-02 1.38646D-01 3.97446D-01 1.45541D+00 8.61061D-01 3.23818D-01 -1.74314D-01
31 5.10587D-01 5.35877D-01 -2.17325D+01 2.25398D+00 2.38769D+00 -1.42258D+00 -1.28987D+00 1.12789D-01 -2.13466D-01 6.21456D-02
32 2.80836D-01 -3.64513D-01 -1.62219D+00 -7.11335D+00 -1.76845D-02 -2.98739D+00 -4.00566D-03 3.78464D-01 1.87100D-01 -4.77218D-01
33 -5.17657D-02 5.75087D-01 2.32674D+00 -4.93184D-01 -2.81140D+00 3.58316D-02 7.42581D-02 2.67422D-01 2.94748D-03 4.92590D-02
34 7.41183D-01 2.08834D-02 -1.64660D-01 -1.96408D-02 -1.00860D-01 1.59893D-01 -5.81524D-02 5.24376D-02 -2.91635D+00 -3.80923D-01
35 -1.70669D-01 -3.33120D-02 1.72746D-01 1.01969D-01 -7.13378D-03 -1.42453D-01 -3.08624D-01 4.30199D-02 -3.38313D-01 6.76516D-01
36 -2.89525D-01 -3.02342D-01 2.11585D-01 -1.42635D-02 6.46331D-02 -2.65804D-03 1.60804D-01 4.71893D-01 6.51803D-01 -3.92808D-02
37 7.82058D+00 6.15500D-01 -1.10798D+00 2.22390D-01 3.05052D-01 2.21914D-01 -1.12943D-01 -2.24251D-02 -1.06075D+00 -5.69382D-01
38 7.66550D-01 2.68200D-02 -3.27246D-01 5.89346D-01 3.90475D-02 -3.98127D-01 8.67245D-02 8.09692D-02 -1.09508D+00 -1.06807D+00
39 -1.10370D+00 4.98948D-01 5.00747D-01 1.43669D-02 1.85823D+00 -9.23977D-02 -1.83737D-01 -6.63001D-02 2.44614D-01 2.03336D-01
40 -3.16563D+01 2.82519D+00 1.83620D+00 3.19379D+00 2.82549D-02 -1.33586D+00 3.60825D-01 3.96144D-01 3.83117D-01 8.29826D-02
41 -7.28192D+01 3.46885D+00 -4.73859D+00 -5.48344D+00 5.31502D-01 1.38534D+00 -7.01353D-01 -2.62884D-01 1.45167D-01 -4.61063D-02
42 3.57433D+00 -8.18634D+00 -4.62811D-01 -6.31956D-01 1.10819D+00 3.32203D-01 -2.43160D-01 1.07497D+00 -2.51189D-01 7.30082D-02
43 3.48603D-02 -1.08864D-02 -8.48099D-01 8.93653D-01 3.96274D-01 -3.15267D+00 -7.04942D+00 6.71416D-01 -3.33603D+01 -3.35971D+01
44 -8.41315D-02 -2.42612D-02 3.98519D-01 8.00361D-01 -4.16673D-02 -2.81055D-01 1.22875D+00 3.13975D-02 -3.39640D+01 -7.56797D+01
45 1.28758D-02 -2.61194D-01 3.16492D-01 7.90576D-02 1.07193D+00 1.07106D+00 7.56114D-01 9.05798D-01 3.86101D+00 5.45554D+00
46 -8.85082D-01 -1.53288D-01 -7.69430D+00 -1.36824D+01 -1.20338D-01 -1.57907D+00 1.17855D+00 2.35395D-01 5.12542D-01 -8.82641D-01
47 9.22714D-01 -2.41832D-01 4.39892D-01 -1.00451D+00 6.86420D-02 5.42325D-01 1.22901D+00 -1.00906D-01 3.61900D-01 -6.04571D-01
48 -1.39345D-01 -2.17967D-01 8.82843D-01 1.57542D+00 -8.15144D-01 9.22872D-01 5.75247D-01 5.85990D-01 1.32365D-01 -1.37160D-01
21 22 23 24 25 26 27 28 29 30
----- ----- ----- ----- -----
21 1.04650D+01
22 4.54691D-01 4.55813D+01
23 -5.53576D-01 3.00489D+00 4.24855D+01
24 -1.96636D-01 -1.81014D+01 -7.23498D+00 2.76692D+01
25 -3.24551D-02 -2.43783D+01 2.31278D+00 1.17993D+01 2.77415D+01
26 -3.56026D-02 3.40009D+00 -8.21026D+00 -1.30226D+00 -1.75383D+00 7.23075D+00
27 2.00219D-01 1.15433D+01 -1.01517D+00 -1.16713D+01 -1.59575D+01 1.58272D-01 1.15359D+01
28 1.70314D-02 -1.08383D+01 -6.78362D+00 5.10666D+00 -2.80859D+00 -3.61757D+00 3.62821D+00 1.20635D+01
29 1.94002D-01 -7.48972D+00 -2.24818D+01 8.35870D+00 -2.23305D+00 1.23554D+00 1.70133D+00 9.50272D+00 2.43968D+01
30 5.08000D-02 5.16373D+00 8.04447D+00 -9.61140D+00 3.25830D+00 2.24844D+00 -1.10033D+00 -8.37299D+00 -1.09344D+01 9.11303D+00
31 9.22459D-02 -2.47517D+00 4.15228D-01 1.27148D+00 1.39767D+00 -3.17068D-01 -6.57391D-01 6.10209D-01 4.18820D-01 -4.49138D-01
32 -4.05760D-02 -2.13439D-02 2.63368D-01 -5.14487D-02 -9.78785D-02 -5.18612D-01 -9.37812D-02 -5.65899D-02 -1.45586D-01 7.22474D-02
33 2.28284D-01 1.56640D+00 6.39391D-01 -1.18544D+00 -8.38445D-01 5.50047D-02 4.82696D-01 -5.48028D-01 -7.62411D-01 4.93675D-01
34 5.80182D-01 -2.91138D-01 -6.82655D-01 2.80097D-01 3.95671D-01 1.21212D-01 -2.48727D-01 -6.11509D-04 2.34099D-01 -3.60504D-02
35 5.43981D-03 1.14047D+00 1.53681D-01 -6.03456D-01 -6.42432D-01 1.61932D-01 3.32972D-01 -2.87045D-01 -3.09572D-01 2.19578D-01
36 4.34833D-01 1.32271D-01 2.55986D-01 -1.10059D-01 -2.05459D-01 -1.63449D-02 8.70747D-02 -7.46737D-02 -8.07051D-02 3.06268D-02
37 4.17950D-01 1.32097D-01 -2.16393D-02 -7.24120D-02 4.80619D-01 -1.30232D-01 -2.61094D-01 -3.10455D-01 -6.25993D-01 2.63578D-01
38 1.09706D-01 -4.76278D-01 -1.88514D-01 3.11124D-01 1.67601D-01 1.41994D-02 -7.57770D-02 2.76067D-01 2.56404D-01 -1.67730D-01
39 1.25838D+00 7.62068D-01 6.10581D-01 -7.13937D-01 -4.44263D-01 2.98935D-02 2.52064D-01 -2.67266D-01 -4.07669D-01 2.46312D-01
40 -4.42358D-02 2.03649D-01 3.32694D-01 1.67424D-02 -2.88940D-01 1.32167D-01 1.83167D-01 2.34745D-01 5.37021D-01 -2.18755D-01
41 -6.20685D-02 -1.68160D+00 -5.52783D-01 8.51158D-01 8.41496D-01 -9.18719D-03 -3.71912D-01 4.14063D-01 3.12888D-01 -2.39272D-01
42 -2.96169D-01 -1.62694D+00 -7.72641D-01 1.05351D+00 9.63673D-01 -7.05644D-02 -5.09267D-01 4.74092D-01 6.67007D-01 -4.19712D-01
43 4.23118D+00 2.31446D-01 -9.06578D-01 -6.82063D-03 1.14303D-01 8.09754D-02 -1.66900D-01 1.98051D-01 2.77132D-01 -1.51621D-02
44 5.49159D+00 1.04230D+00 5.37200D-01 -6.81126D-01 -5.28788D-01 8.33934D-02 4.24183D-01 2.18007D-01 -1.38614D+00 2.16539D-01
45 -9.76401D+00 -1.43774D+00 -4.38102D-01 -3.81212D-01 9.29105D-01 -6.21299D-02 -3.66779D-01 1.66683D-01 6.96196D-01 -2.89050D-01
46 4.48482D-02 1.70022D-01 -1.01491D-01 -4.11164D-02 -1.28487D-01 2.14332D-01 1.41938D-01 -2.57855D-02 7.04976D-02 -6.76885D-02
47 -1.37783D-01 3.21756D-01 -5.80007D-01 -2.08760D-01 -4.40900D-01 -3.02993D-01 9.22717D-04 7.01841D-02 3.11715D-01 5.09136D-02
48 2.65644D-01 -2.29846D+00 -1.28276D+00 1.39118D+00 1.10385D+00 -4.22443D-01 -5.55094D-01 8.39429D-01 1.26988D+00 -7.91518D-01
31 32 33 34 35 36 37 38 39 40
----- ----- ----- ----- -----
31 2.76023D+01
32 7.91067D+00 3.40181D+01
33 -2.34738D+00 1.52485D+00 1.86706D+00
34 8.56294D-01 -1.84059D-02 -1.26013D-01 1.17357D+02
35 -2.75035D-01 -1.26834D-01 1.10887D-02 -1.56633D+02 4.27708D+02
36 -3.29887D-01 4.81648D-02 3.07049D-02 -1.56748D+01 2.11775D+01 5.81655D+00
37 -2.49428D-01 3.91126D-01 2.64614D-02 1.69785D-01 -1.80784D-01 -1.23081D-01 1.16850D+02
38 -1.05302D-01 -1.43903D-02 -1.53171D-02 -1.78753D+00 -7.40202D-01 3.20290D-01 -1.18524D+02 2.70469D+02
39 7.21332D-02 -8.29964D-02 -2.83057D-02 5.80566D-02 -1.02528D-01 3.73552D-01 -1.38549D+01 1.73804D+01 2.18128D+01
40 1.05335D+00 2.09595D-01 -2.44824D-01 6.95519D-01 3.91881D-01 -2.39374D-01 5.54546D-01 1.60802D+00 -5.48515D-01 1.22001D+02
41 -2.68267D-01 6.74587D-01 4.10043D-02 4.29427D-01 -2.30040D-01 -8.79869D-02 -1.95755D-01 3.60517D-01 1.05818D-01 1.20897D+02
42 3.77172D-02 2.95056D-02 -9.44715D-01 1.68540D-01 -1.36533D-01 -8.62345D-02 -4.32121D-01 -1.63420D-01 -3.56195D+00 -1.18163D+01
43 -1.41467D-01 -3.07720D-01 -5.00776D-03 6.63792D-02 -4.53661D-02 -3.12845D-01 5.61905D-01 5.95700D-01 -1.03522D-01 -1.24522D-01
44 -2.36165D-01 3.10204D-02 2.11814D-02 9.15592D-02 5.67550D-01 -1.46787D-01 -5.98861D-01 -1.13826D+00 1.15831D-02 -1.59236D-01
45 7.43081D-03 8.47088D-02 1.93650D-01 -1.38810D-01 -1.70283D-02 -6.13039D-01 -1.66797D-01 -2.94109D-01 -3.49555D-01 -1.78370D-01
46 -1.93903D+01 -2.46784D+01 -1.55393D-01 -2.08640D-01 2.56724D-01 -8.86743D-02 2.22529D-01 -6.67948D-02 -5.52594D-02 -1.49816D-01
47 -3.82687D+01 -1.08781D+02 -4.19842D+00 4.28436D-02 3.78234D-01 -4.06772D-02 -2.94428D-01 4.81778D-01 -2.32452D-03 -1.06035D+00
48 -1.67414D+00 -5.69976D+00 -1.35844D+00 -1.28673D-01 2.00429D-01 8.66591D-02 -9.24796D-02 8.96437D-02 7.19044D-02 -3.85947D-01
41 42 43 44 45 46 47 48
----- ----- ----- ----- -----
41 2.66491D+02
42 -1.25462D+01 2.07728D+01
43 -5.28537D-01 1.78353D-01 1.17616D+02
44 -9.14332D-01 1.49572D-01 1.25412D+02 2.76275D+02
45 -1.81105D-01 2.17627D-02 -1.65065D+01 -2.05424D+01 2.44242D+01
46 2.07629D+00 1.80959D-02 -7.08672D-01 -2.06504D-01 1.19182D-01 1.05767D+02
47 -7.42445D-01 2.18640D-01 -2.59899D-01 -3.22437D-01 2.50719D-02 1.42966D+02 4.34055D+02
48 -6.70790D-01 6.85702D-01 -1.05016D-01 -1.54743D-01 1.92528D-02 2.37323D-01 1.82743D+01 6.23337D+00
center of mass
--------------
x = 0.04145090 y = -0.10300545 z = -0.00557865
moments of inertia (a.u.)
------------------
1380.034591916982 452.576078553185 262.519740983827
452.576078553185 1615.406945548697 -54.760455487045
262.519740983827 -54.760455487045 2854.311926068036
Rotational Constants
--------------------
A= 0.060290 cm-1 ( 0.086742 K)
B= 0.030854 cm-1 ( 0.044391 K)
C= 0.020758 cm-1 ( 0.029865 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Zero-Point correction to Energy = 67.365 kcal/mol ( 0.107353 au)
Thermal correction to Energy = 73.385 kcal/mol ( 0.116946 au)
Thermal correction to Enthalpy = 73.977 kcal/mol ( 0.117890 au)
Total Entropy = 96.505 cal/mol-K
- Translational = 41.006 cal/mol-K (mol. weight = 155.0218)
- Rotational = 30.101 cal/mol-K (symmetry # = 1)
- Vibrational = 25.398 cal/mol-K
Cv (constant volume heat capacity) = 36.296 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 2.979 cal/mol-K
- Vibrational = 30.338 cal/mol-K
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Projected Frequencies expressed in cm-1)
1 2 3 4 5 6
P.Frequency -0.00 -0.00 0.00 0.00 0.00 0.00
1 0.01044 -0.01300 0.01363 -0.00205 -0.08351 0.01374
2 -0.07120 0.00053 -0.00222 -0.00732 -0.02687 0.11582
3 0.00653 -0.06112 0.15621 -0.02927 0.00010 0.00217
4 0.00842 -0.00554 0.00836 -0.00089 -0.08419 0.01439
5 -0.03031 0.00013 -0.00191 -0.00257 -0.00900 0.09834
6 0.00511 -0.00598 0.11728 -0.01911 0.00094 0.00119
7 -0.02818 0.00291 0.00802 0.00250 -0.10019 0.02957
8 -0.00897 -0.00015 -0.00179 -0.00019 0.00033 0.08922
9 0.00267 0.05462 0.11633 0.03737 -0.00012 -0.00128
10 -0.02803 0.01025 0.00249 0.00352 -0.09991 0.02930
11 0.03252 -0.00052 -0.00144 0.00470 0.01846 0.07148
12 0.00134 0.10861 0.07563 0.04453 0.00082 -0.00215
13 0.00817 0.01007 -0.00331 0.00130 -0.08386 0.01408
14 0.05412 -0.00022 -0.00097 0.00803 0.02789 0.06220
15 0.00237 0.10442 0.03473 -0.00374 0.00283 -0.00061
16 0.04467 0.00155 -0.00290 -0.00210 -0.06791 -0.00105
17 0.03207 0.00009 -0.00108 0.00562 0.01825 0.07162
18 0.00483 0.04299 0.03643 -0.06020 0.00387 0.00187
19 0.04477 -0.00666 0.00325 -0.00325 -0.06810 -0.00087
20 -0.00943 -0.00011 -0.00177 -0.00020 0.00012 0.08942
21 0.00617 -0.01126 0.07705 -0.06769 0.00293 0.00275
22 0.08447 0.00060 -0.00872 -0.00464 -0.05028 -0.01778
23 0.05167 0.00044 -0.00060 0.00878 0.02680 0.06320
24 0.00609 0.03297 -0.00448 -0.11401 0.00598 0.00365
25 0.08603 0.02576 -0.02785 -0.00123 -0.04889 -0.01911
26 0.08251 0.01381 0.00797 0.03445 0.03995 0.04886
27 0.00517 0.07231 -0.03650 -0.11135 0.00678 0.00309
28 0.11394 -0.02493 0.00561 -0.00998 -0.03793 -0.02949
29 0.03539 -0.01230 -0.00859 -0.01395 0.01999 0.07124
30 0.00803 -0.01512 -0.00367 -0.15876 0.00682 0.00560
31 0.00841 0.01629 -0.00802 0.00215 -0.08358 0.01381
32 0.09485 -0.00125 -0.00104 0.01175 0.04570 0.04485
33 0.00106 0.15731 -0.00523 0.00318 0.00376 -0.00146
34 -0.01685 -0.01129 0.01682 -0.00016 -0.09556 0.02518
35 -0.08183 0.00065 -0.00230 -0.00854 -0.03152 0.12036
36 0.00557 -0.05057 0.18149 0.00811 -0.00129 0.00089
37 -0.05701 0.00365 0.01219 0.00435 -0.11296 0.04168
38 -0.02476 -0.00016 -0.00201 -0.00229 -0.00657 0.09598
39 0.00181 0.05982 0.14750 0.07606 -0.00169 -0.00253
40 -0.05674 0.01632 0.00265 0.00610 -0.11248 0.04123
41 0.04885 -0.00106 -0.00155 0.00598 0.02560 0.06453
42 -0.00056 0.15560 0.07532 0.08878 -0.00002 -0.00408
43 0.07367 -0.01391 0.00395 -0.00601 -0.05548 -0.01284
44 -0.02505 -0.00046 -0.00220 -0.00282 -0.00669 0.09613
45 0.00806 -0.05752 0.07663 -0.11204 0.00379 0.00467
46 -0.01936 0.01839 -0.00504 0.00412 -0.09584 0.02544
47 0.10449 -0.00356 -0.00232 0.00930 0.04996 0.04091
48 -0.00058 0.19466 0.00062 0.04495 0.00280 -0.00319
7 8 9 10 11 12
P.Frequency 36.10 119.09 159.79 208.73 311.81 313.78
1 0.00747 -0.01344 -0.01047 -0.02943 -0.01305 0.00545
2 -0.00252 -0.00306 -0.00745 0.10404 0.09979 0.04623
3 0.04652 -0.07667 -0.11106 -0.00695 -0.02284 0.06246
4 0.00357 -0.00248 0.00912 -0.02169 -0.00414 0.00213
5 -0.00082 -0.00179 -0.00096 0.01515 0.00311 -0.00255
6 0.01899 -0.00535 0.02818 0.00361 0.00140 -0.00975
7 -0.00178 0.01561 0.00287 0.01199 -0.01522 0.00127
8 0.00101 -0.00107 0.00031 -0.00406 0.00333 -0.00175
9 -0.00571 0.12694 -0.00391 0.00119 -0.00676 0.02730
10 -0.00616 0.01230 0.00698 0.00506 -0.02808 -0.01154
11 0.00153 -0.00147 0.00091 -0.03095 -0.00620 -0.00651
12 -0.02975 0.10852 0.02063 -0.00129 0.00903 -0.00980
13 -0.00117 -0.00287 0.01448 -0.03352 -0.01819 -0.00826
14 0.00290 0.00148 0.00414 -0.04898 0.00027 -0.00314
15 -0.02542 -0.02109 0.04028 -0.00235 0.00801 -0.00004
16 0.00440 -0.00465 0.02496 -0.05202 0.01441 0.00584
17 -0.00086 0.00109 0.00262 -0.03387 -0.03007 -0.01421
18 -0.00230 -0.04131 0.12292 0.00557 -0.00137 0.00634
19 0.00554 -0.00764 0.02879 -0.05688 -0.00120 -0.00454
20 0.00178 -0.00069 0.00154 -0.01488 -0.00858 -0.00965
21 0.01469 -0.05668 0.14767 0.01346 0.00090 -0.02698
22 -0.00131 0.00493 -0.00496 0.02427 0.02247 0.00777
23 -0.00539 0.00051 -0.00244 0.00774 -0.06751 -0.02563
24 0.00732 0.01370 0.01666 0.00117 -0.00492 0.00120
25 0.08710 0.01831 -0.03880 0.04703 0.01961 0.00475
26 0.01175 -0.02478 0.02455 0.11040 -0.08910 -0.02843
27 0.14921 0.04507 -0.03715 0.02114 -0.01463 -0.00583
28 -0.09040 -0.00095 -0.01201 0.10922 0.03502 0.01503
29 -0.03089 0.02379 -0.03960 -0.04986 -0.06806 -0.02918
30 -0.12455 0.05635 -0.04970 -0.01478 -0.00017 0.00017
31 -0.00517 -0.01713 0.00122 -0.03818 -0.01806 -0.01068
32 0.02052 0.00590 0.01699 -0.08279 0.12717 0.05523
33 -0.05099 -0.13203 -0.06709 -0.01832 0.02031 0.00550
34 0.00584 -0.00651 -0.02710 0.04023 0.12107 -0.08060
35 -0.00295 -0.00331 -0.00950 0.13023 0.13236 0.06139
36 0.04273 -0.01675 -0.19223 0.00932 0.34833 -0.86248
37 -0.00411 0.02778 -0.00841 0.03064 -0.02705 0.00328
38 -0.00006 -0.00197 0.00025 0.00635 -0.00161 -0.00552
39 -0.00669 0.22245 -0.07693 -0.00190 -0.02192 0.09122
40 -0.00869 0.02141 -0.00292 0.02563 -0.01359 -0.00558
41 0.00163 -0.00277 0.00389 -0.04407 -0.01351 -0.00967
42 -0.05251 0.17874 -0.02402 -0.00955 0.01209 -0.00723
43 0.01092 -0.01349 0.03503 -0.07643 -0.00744 -0.01781
44 0.00001 -0.00129 -0.00011 -0.00507 -0.00584 -0.00747
45 0.02615 -0.09595 0.17315 0.02261 0.00819 -0.07171
46 -0.02233 -0.01014 -0.01266 -0.01291 -0.13435 -0.05852
47 0.02814 0.00210 0.02500 -0.09285 0.17319 0.07159
48 -0.08056 -0.09835 -0.14170 0.02266 -0.13698 -0.00114
13 14 15 16 17 18
P.Frequency 344.63 356.79 383.52 391.52 436.32 459.59
1 -0.00828 0.00030 0.00717 0.03669 -0.00351 -0.13672
2 0.00809 0.00644 -0.03584 -0.07963 -0.04479 -0.00514
3 -0.07734 -0.00066 0.01220 -0.01493 0.00653 0.01582
4 0.01663 -0.00407 0.00241 0.02784 -0.00828 -0.10784
5 0.00028 -0.00089 0.06699 0.07021 0.03913 0.03568
6 0.10525 -0.00077 -0.01363 0.00306 -0.01695 0.02379
7 0.00644 0.00087 -0.04023 0.01924 0.01791 -0.03122
8 0.00576 -0.00646 0.09411 0.08314 0.02637 0.00074
9 0.10372 -0.00252 -0.04671 0.06564 -0.05596 0.02318
10 -0.02231 0.00118 -0.01879 0.00642 0.03896 -0.00431
11 0.01084 -0.01010 0.06385 0.02210 -0.04598 -0.02861
12 -0.09740 -0.01094 0.05829 -0.07393 0.07488 -0.02460
13 -0.03051 0.01749 -0.05103 -0.01727 0.01368 0.08350
14 0.00436 -0.00615 0.03264 -0.00090 -0.04130 0.00355
15 -0.10136 0.00764 0.03828 -0.01681 -0.07440 -0.00363
16 -0.01018 0.00096 -0.00252 -0.00824 -0.03864 0.01833
17 -0.00160 -0.01021 0.00575 -0.01458 -0.02479 0.03440
18 -0.06716 0.00862 -0.01198 0.04440 -0.11884 0.01496
19 0.01188 -0.00272 0.00977 -0.00661 -0.00416 -0.01330
20 -0.00207 0.00084 0.05532 0.05668 0.03682 0.07236
21 0.08498 -0.00676 0.03664 -0.07129 0.08593 -0.01002
22 0.01185 -0.00726 0.05186 -0.03004 -0.04906 0.02171
23 0.00147 -0.01343 -0.02965 -0.04493 -0.02145 -0.01481
24 -0.03004 0.01113 -0.02855 0.04184 -0.02984 -0.00477
25 0.03290 -0.02482 0.05861 -0.04111 -0.01424 0.01981
26 -0.03740 0.01487 -0.09730 0.04148 0.04353 -0.03632
27 0.00142 0.00506 -0.00678 0.00935 0.02671 -0.00261
28 -0.00079 -0.00566 0.03765 0.03610 0.01464 0.02825
29 0.03028 -0.03872 -0.01507 -0.10404 -0.03330 -0.01885
30 0.00093 0.00749 -0.01463 -0.00024 0.02620 -0.00965
31 -0.01321 0.02134 -0.06695 -0.01456 0.03235 0.11280
32 -0.01497 0.05418 -0.06666 0.01437 0.05655 -0.01909
33 0.06594 -0.07012 -0.02146 0.01650 0.02378 -0.00868
34 -0.00091 0.01261 -0.09021 -0.08450 -0.09359 -0.16542
35 0.01044 0.00758 -0.07040 -0.13224 -0.07533 -0.01345
36 -0.06914 0.05781 -0.06132 0.08085 -0.07071 0.00431
37 0.00476 0.00259 -0.05657 0.04971 0.07139 0.04285
38 0.00073 -0.00300 0.09028 0.09248 0.05471 0.04412
39 0.15829 -0.03508 -0.10829 0.13919 -0.05508 0.01932
40 -0.02149 -0.00912 0.02056 0.04973 0.09446 -0.04935
41 0.00828 -0.00633 0.04283 -0.00565 -0.06539 -0.00199
42 -0.13578 -0.08215 0.07442 -0.13291 0.24583 -0.04838
43 0.01117 0.00074 -0.03176 -0.08097 -0.01067 0.02091
44 -0.00013 -0.00074 0.08202 0.08943 0.05457 0.04794
45 0.09650 -0.00263 0.08717 -0.14717 0.25245 -0.04403
46 0.00718 0.07112 0.05353 -0.04286 -0.07553 0.11928
47 -0.02694 -0.00187 -0.11678 0.02936 0.09645 -0.01703
48 0.17724 0.88776 0.16652 -0.10838 -0.02441 -0.06547
19 20 21 22 23 24
P.Frequency 523.87 572.71 663.97 677.47 743.06 769.71
1 0.00160 0.01283 -0.00406 -0.04786 0.03926 0.07643
2 0.02722 0.01847 -0.01545 -0.02990 0.00218 0.00086
3 0.02207 -0.02012 0.00981 0.00278 -0.00587 -0.00029
4 -0.01603 0.02476 -0.01590 -0.00928 0.01134 0.00707
5 -0.03236 -0.03768 -0.01307 -0.01044 0.00033 0.01171
6 -0.12387 0.11626 -0.10911 0.05090 0.00703 -0.04828
7 -0.02751 -0.03123 0.05321 0.10280 -0.03488 -0.04378
8 -0.02129 -0.02562 -0.02205 -0.03487 0.00621 0.02625
9 0.02109 -0.02934 0.05662 -0.04712 -0.04059 0.06121
10 -0.02017 -0.01138 0.04257 0.11464 -0.02946 -0.03774
11 0.06631 0.08565 0.05798 0.07717 0.00614 -0.01537
12 0.00548 0.03340 -0.05899 0.01030 -0.03085 0.08021
13 -0.00464 0.02404 0.01766 -0.01884 0.00743 0.00220
14 0.06883 0.08050 0.02711 0.03216 0.00739 -0.00715
15 -0.11336 0.02514 0.13167 -0.06963 -0.02418 -0.08243
16 0.02590 -0.00803 -0.05603 -0.05943 -0.01270 -0.05934
17 0.04038 0.04497 0.02409 0.03207 0.00047 0.00442
18 0.01782 -0.08882 -0.04861 0.05369 0.11546 0.04242
19 0.03514 0.01960 -0.04473 -0.09286 -0.02848 -0.08430
20 -0.01661 -0.02184 -0.03313 -0.05540 -0.01434 -0.03365
21 0.02380 -0.02441 0.05166 -0.00814 0.02710 0.00814
22 0.00696 -0.05948 -0.04488 0.02332 -0.07522 0.00525
23 -0.00752 -0.03020 -0.00450 0.02814 -0.02333 0.02875
24 0.05687 -0.01541 -0.06548 0.03083 -0.14326 0.00398
25 -0.03738 -0.03737 0.00541 -0.00541 0.03140 -0.00364
26 0.00067 0.01750 -0.02171 -0.04936 -0.00514 -0.03258
27 0.00022 0.03762 0.02711 -0.00154 0.03716 0.00673
28 0.00713 0.03031 0.03231 0.02510 0.02492 0.02411
29 -0.06033 -0.07742 -0.00404 -0.00149 0.01854 0.01418
30 -0.02020 0.01747 0.00864 -0.02957 0.03674 -0.02128
31 0.01489 0.03216 0.00620 -0.01945 0.04073 0.08375
32 -0.03803 -0.02580 0.01505 0.02785 0.00020 0.00091
33 0.02087 -0.00853 -0.01317 0.00966 -0.00643 0.00708
34 0.06388 0.05657 -0.01746 -0.08862 0.02061 0.01372
35 0.05045 0.03858 -0.02103 -0.04417 -0.00730 -0.02558
36 0.04317 -0.08193 0.02719 0.00657 0.01997 -0.00809
37 -0.05138 -0.14209 0.03921 0.09241 -0.03006 -0.12805
38 -0.05413 -0.06712 -0.03637 -0.03859 -0.01393 0.01003
39 0.29561 -0.24453 0.14729 -0.06669 0.24470 -0.31937
40 -0.04300 -0.09801 -0.00370 0.12737 -0.00940 -0.12440
41 0.09484 0.12858 0.07184 0.07673 0.01641 0.00764
42 0.25968 -0.05655 -0.26012 0.12407 0.32482 -0.35559
43 0.12301 0.06239 -0.00485 -0.10870 -0.11156 -0.16025
44 -0.04779 -0.05551 -0.03747 -0.05931 0.00632 0.01242
45 0.21601 -0.12574 0.25246 -0.12064 -0.24976 0.04924
46 0.11623 0.13412 0.01586 -0.03159 0.04509 0.02966
47 -0.07391 -0.05767 0.01303 0.02935 -0.00166 0.02413
48 0.04332 -0.08063 -0.04759 0.04347 0.03039 -0.02779
25 26 27 28 29 30
P.Frequency 773.87 800.78 856.09 876.66 938.44 1047.74
1 0.05929 -0.02084 -0.00152 0.00217 -0.07598 0.02087
2 -0.00042 0.00179 -0.00039 -0.00003 -0.00016 -0.00154
3 -0.01903 0.00377 -0.01470 -0.00331 0.01050 -0.00230
4 0.01817 0.00452 0.00955 0.00305 0.03247 -0.01442
5 0.01277 0.00042 -0.00023 0.00197 -0.02673 0.00305
6 0.05193 -0.00517 0.07442 0.02461 -0.00555 -0.00145
7 -0.04545 -0.01198 -0.01419 0.01007 -0.02949 0.00257
8 0.02539 0.04680 0.00647 0.00228 0.15481 0.06392
9 -0.04118 0.00451 -0.08564 0.07419 0.00484 -0.00047
10 -0.04692 0.01342 0.00984 -0.00743 0.00872 -0.01379
11 -0.02203 0.08493 0.00307 -0.00005 0.03227 -0.09706
12 -0.06024 -0.00334 0.06742 -0.06857 -0.00262 0.00223
13 0.01981 -0.00443 -0.00443 -0.00018 -0.00378 0.01658
14 -0.01337 0.01403 -0.00180 -0.00102 -0.03315 0.04336
15 0.07933 0.00349 -0.01917 0.00830 0.00140 -0.00317
16 -0.06481 -0.00858 0.00176 0.00070 0.04829 -0.04870
17 0.00876 -0.06665 -0.00076 0.00334 -0.06805 0.15150
18 -0.06175 -0.01069 0.04666 0.04833 -0.00656 0.00514
19 -0.07284 -0.04633 -0.01703 -0.01747 0.03531 -0.02004
20 -0.02970 -0.06647 -0.00438 -0.00416 -0.12486 -0.07072
21 0.00106 0.01536 -0.10009 -0.09669 -0.00404 0.01092
22 0.05053 0.06439 -0.01022 -0.00468 -0.03110 0.01413
23 0.04446 -0.09158 -0.01147 -0.00567 0.04865 -0.03250
24 0.08442 0.00654 -0.02630 -0.03691 -0.00700 -0.00575
25 -0.02616 0.06991 0.01121 0.00721 -0.04799 0.03416
26 -0.02997 0.07448 0.00306 0.00195 -0.01458 0.00898
27 -0.01068 -0.06573 0.00048 0.00509 0.03548 -0.02213
28 0.01216 -0.10539 -0.00222 -0.00287 0.03567 -0.02855
29 0.00152 -0.01099 0.00564 0.00119 0.02335 -0.03271
30 -0.04129 0.05964 0.00773 0.01087 -0.02419 0.02530
31 0.06263 0.05287 0.00520 0.00001 0.02814 -0.02698
32 0.00342 0.00068 -0.00014 0.00136 -0.00172 0.00275
33 -0.02257 -0.00474 0.00455 -0.00288 -0.00370 0.00383
34 0.00375 -0.05149 -0.00339 -0.00897 0.04072 0.00306
35 -0.02428 -0.01011 -0.00056 -0.00349 0.04808 -0.00952
36 -0.01228 0.00331 -0.02460 -0.02579 0.00227 0.00292
37 -0.01469 -0.08300 0.05784 -0.06174 -0.01143 0.21771
38 0.01533 0.01118 0.00475 0.00568 0.16804 0.18242
39 0.28921 0.00467 0.43594 -0.45797 -0.00414 -0.02617
40 -0.01419 0.02133 -0.03858 0.06054 0.17584 0.10580
41 -0.01595 0.08357 0.00592 -0.00799 -0.05989 -0.16888
42 0.33586 0.00523 -0.34546 0.41527 -0.01892 -0.03249
43 -0.12851 -0.13973 0.10222 0.10832 0.11534 0.33535
44 0.00895 -0.01925 -0.01229 -0.01596 -0.17508 -0.27977
45 0.09048 -0.00109 0.52884 0.53997 -0.02799 -0.09271
46 0.02529 0.04862 -0.00457 -0.00246 -0.02338 0.07583
47 0.01875 0.00482 0.00376 0.00177 0.01595 -0.03503
48 -0.02377 -0.04055 -0.00328 0.00335 0.00798 -0.00321
31 32 33 34 35 36
P.Frequency 1123.05 1152.82 1167.52 1250.91 1269.05 1283.67
1 -0.02456 -0.01113 0.05639 -0.04507 0.05047 -0.05245
2 -0.00874 0.00443 0.04742 0.01969 -0.00396 -0.02368
3 0.00299 0.00128 -0.00750 0.00597 -0.00670 0.00714
4 0.02983 0.01946 -0.05540 0.10267 -0.09565 0.09210
5 0.00646 0.00505 0.07935 0.03471 -0.04071 0.05709
6 -0.00260 -0.00169 0.00707 -0.01364 0.01311 -0.01322
7 0.03470 -0.03844 0.00355 0.01089 -0.03136 0.03488
8 -0.00068 -0.00743 -0.03666 0.01725 0.04390 0.02028
9 -0.00412 0.00492 -0.00096 -0.00147 0.00434 -0.00456
10 -0.04817 0.03371 0.00238 -0.00627 0.03570 0.00758
11 -0.05047 -0.04887 -0.00193 -0.04297 0.03328 -0.03366
12 0.00565 -0.00476 0.00009 0.00065 -0.00483 -0.00113
13 0.02910 0.02715 -0.00479 0.08372 0.13608 0.02699
14 0.08307 0.05350 0.02648 -0.00500 -0.04914 -0.02984
15 -0.00491 -0.00390 0.00146 -0.00813 -0.01695 -0.00569
16 0.04805 0.02173 0.03293 0.03784 0.06504 -0.08133
17 -0.04223 0.00597 -0.08412 0.08872 -0.02255 -0.04740
18 -0.00843 -0.00462 -0.00612 -0.00765 -0.00970 0.01429
19 -0.01335 -0.01495 0.00259 0.00732 -0.06672 -0.01125
20 -0.04986 -0.00712 -0.04996 -0.06706 0.00956 0.02809
21 -0.00179 0.00028 0.00120 -0.00249 0.00793 0.00206
22 -0.00910 -0.01563 -0.00427 -0.00546 -0.04824 -0.00839
23 0.00286 0.00832 0.00809 -0.00208 0.08907 0.02048
24 -0.00231 0.00638 -0.00042 -0.00480 0.01040 0.01037
25 -0.00907 0.00791 -0.01669 0.00233 0.05346 0.02087
26 0.00238 -0.00079 -0.00012 0.00227 -0.01324 -0.00726
27 0.00658 -0.00416 0.01037 -0.00053 -0.03186 -0.01360
28 0.00329 0.00145 0.00807 -0.00419 -0.01861 -0.00399
29 0.00200 -0.00275 0.01554 -0.01375 -0.05310 -0.00286
30 -0.00202 -0.00012 -0.00827 0.00687 0.02413 0.00158
31 -0.03798 -0.03583 -0.01234 -0.03407 -0.07325 -0.02175
32 0.02013 0.02693 0.01140 -0.02807 0.00365 0.03125
33 0.00613 0.00549 0.00214 0.00248 0.00904 0.00406
34 0.06750 -0.04156 -0.63780 -0.33257 0.10292 0.18233
35 0.03067 -0.00950 -0.24090 -0.09936 0.01520 0.07744
36 -0.00725 0.00723 0.08470 0.05655 -0.01620 -0.02140
37 0.44601 -0.40646 0.00381 -0.24545 -0.04185 -0.29451
38 0.22623 -0.21554 -0.04068 -0.13177 0.05204 -0.16393
39 -0.06141 0.05226 0.00391 0.03278 0.00935 0.04000
40 -0.26475 0.51343 -0.07768 -0.24289 -0.08139 -0.35638
41 0.06767 -0.32971 0.04164 0.09736 0.11219 0.17069
42 0.02959 -0.07742 0.00491 0.02152 0.01403 0.04825
43 -0.38466 -0.22441 0.25551 -0.25632 0.00568 0.32639
44 0.15875 0.11155 -0.19863 0.08098 -0.03518 -0.16041
45 0.08963 0.05139 -0.04278 0.05005 0.00496 -0.05662
46 0.39220 0.39337 0.17637 -0.37334 -0.01998 0.34730
47 -0.13390 -0.12719 -0.05591 0.09147 -0.01870 -0.10325
48 -0.04281 -0.04531 -0.02587 0.06060 0.00159 -0.04290
37 38 39 40 41 42
P.Frequency 1311.75 1377.18 1440.96 1484.75 1525.18 1594.82
1 -0.02501 -0.00294 -0.00343 0.02179 0.01495 -0.00292
2 0.00601 0.00865 0.03639 0.00699 -0.00279 -0.02012
3 0.00340 0.00033 0.00027 -0.00256 -0.00257 0.00027
4 0.05144 0.02484 0.04480 -0.08594 -0.07503 -0.01512
5 0.00633 -0.08485 -0.10506 -0.03859 -0.01654 0.15043
6 -0.00721 -0.00328 -0.00650 0.01143 0.01067 0.00242
7 0.03817 0.11866 -0.06783 0.02500 0.06985 -0.04041
8 -0.02619 0.03649 0.00887 0.06428 0.05356 -0.07436
9 -0.00571 -0.01610 0.00961 -0.00335 -0.00829 0.00524
10 -0.05423 -0.12488 0.03336 0.08676 0.00727 -0.00741
11 -0.00312 0.04663 0.04058 -0.05711 -0.04145 0.06410
12 0.00664 0.01733 -0.00376 -0.01190 -0.00184 0.00271
13 -0.09049 -0.01747 0.02189 -0.10485 -0.06045 -0.03651
14 0.02690 -0.09889 -0.09071 -0.03625 0.03405 -0.13756
15 0.01283 -0.00092 -0.00533 0.01126 0.00954 0.00188
16 0.00059 0.08308 -0.11346 0.01701 0.01855 0.05429
17 -0.01480 0.05615 0.03236 0.05237 0.01063 0.08757
18 0.00106 -0.01303 0.01906 -0.00211 -0.00459 -0.00949
19 0.02256 -0.08865 0.09353 0.05307 0.02914 0.02469
20 0.00637 0.05062 0.01900 -0.02367 -0.02482 -0.08535
21 -0.00433 0.01270 -0.01418 -0.00682 -0.00571 -0.00272
22 -0.05213 0.01005 -0.03735 0.07447 -0.13836 -0.03195
23 0.15015 -0.02645 -0.00907 0.04438 -0.06085 -0.00431
24 -0.00092 -0.00492 0.03098 -0.05774 0.09219 0.01494
25 0.07417 -0.01727 0.03573 -0.04011 0.07457 0.01699
26 -0.02371 0.00731 -0.00651 0.00235 -0.00390 0.00045
27 -0.04219 0.00987 -0.02166 0.02524 -0.04435 -0.00912
28 -0.03641 0.00532 0.00655 -0.02470 0.03546 0.00334
29 -0.09560 0.00697 0.01075 -0.04456 0.05290 -0.00064
30 0.04354 -0.00370 -0.00755 0.02478 -0.03243 -0.00131
31 0.05638 0.00327 -0.01460 0.01443 0.02774 0.00240
32 -0.00969 0.01352 0.02748 0.01770 -0.00559 0.02018
33 -0.00618 0.00086 0.00139 0.00240 -0.00875 -0.00033
34 -0.12265 -0.17133 -0.32723 -0.01660 0.03582 0.16468
35 -0.03310 -0.06429 -0.10316 -0.01269 0.00950 0.05785
36 0.01783 0.02358 0.04764 0.00366 -0.00837 -0.02486
37 0.08647 -0.05642 0.16707 -0.21121 -0.17155 0.08042
38 -0.00847 -0.06593 0.14148 -0.05280 -0.07392 -0.00964
39 -0.00467 0.00632 -0.03106 0.03890 0.00429 -0.01498
40 0.09164 0.04964 0.00573 -0.26172 -0.14380 0.04312
41 -0.09449 -0.05800 0.06355 0.13843 0.03469 0.03357
42 -0.01482 -0.00633 0.01002 0.01577 0.05019 -0.00097
43 0.00226 0.05578 -0.08941 -0.17454 -0.07120 -0.09301
44 0.02070 -0.02932 0.14001 0.10225 0.03430 -0.02592
45 0.00043 -0.00753 0.01447 0.01510 0.03393 0.01681
46 -0.04984 0.22003 0.23161 0.18971 -0.02345 0.17827
47 0.03494 -0.06678 -0.06607 -0.04984 0.01276 -0.05139
48 -0.00223 -0.02527 -0.02125 -0.04480 0.04003 -0.01771
43 44 45 46 47 48
P.Frequency 1628.48 3089.29 3107.01 3152.22 3698.47 3722.05
1 -0.01111 0.00041 -0.00046 0.00010 -0.00180 0.02385
2 0.00571 -0.00003 -0.00026 0.00027 0.00416 -0.05494
3 0.00132 -0.00008 0.00007 0.00003 0.00023 -0.00320
4 0.09142 -0.00220 0.00283 0.00208 -0.00015 -0.00002
5 -0.03512 -0.00057 0.00219 -0.00272 0.00035 -0.00256
6 -0.01201 0.00031 -0.00037 -0.00033 0.00004 -0.00002
7 -0.11002 -0.02346 0.03152 0.00093 -0.00012 -0.00080
8 -0.01830 0.04621 -0.05566 -0.00324 -0.00015 0.00075
9 0.01498 0.00344 -0.00458 -0.00018 0.00002 0.00011
10 0.11670 -0.02919 -0.02795 -0.00323 0.00149 0.00021
11 -0.03864 -0.05444 -0.04596 -0.00561 0.00068 -0.00012
12 -0.01589 0.00317 0.00311 0.00035 -0.00017 -0.00005
13 -0.08946 -0.00228 -0.00238 -0.00086 0.00000 0.00019
14 0.00561 0.00091 0.00151 -0.00083 -0.00258 -0.00015
15 0.01182 0.00031 0.00039 0.00008 -0.00011 0.00000
16 0.10730 0.00069 0.00017 -0.00231 0.00053 -0.00005
17 0.02315 0.00010 0.00028 0.00017 0.00114 -0.00002
18 -0.01802 -0.00012 -0.00004 0.00042 -0.00006 0.00001
19 -0.11860 -0.00122 -0.00341 0.03996 0.00039 -0.00016
20 0.05211 -0.00288 -0.00595 0.07213 -0.00041 0.00054
21 0.01689 0.00024 0.00052 -0.00659 -0.00007 -0.00002
22 -0.03076 -0.00063 -0.00092 -0.00066 0.00022 0.00072
23 -0.01625 -0.00009 -0.00026 0.00006 -0.00042 0.00020
24 0.01703 0.00035 0.00054 0.00052 -0.00011 -0.00042
25 0.01134 0.00041 0.00021 0.00050 -0.00024 -0.00045
26 0.00178 -0.00001 0.00007 -0.00018 -0.00003 0.00006
27 -0.00603 -0.00019 -0.00007 -0.00033 0.00005 0.00024
28 0.00873 0.00010 0.00043 -0.00010 0.00004 -0.00015
29 0.00743 0.00007 0.00051 0.00077 0.00020 -0.00020
30 -0.00574 -0.00007 -0.00030 -0.00019 -0.00001 0.00013
31 0.01626 0.00021 0.00040 0.00033 -0.02195 -0.00198
32 0.00207 -0.00036 -0.00019 0.00023 -0.05575 -0.00421
33 -0.00304 -0.00006 -0.00009 -0.00001 -0.00196 -0.00011
34 -0.06447 0.00530 -0.00409 -0.00299 0.02777 -0.36539
35 -0.01820 0.00092 0.00142 -0.00029 -0.06720 0.89075
36 0.00901 -0.00107 0.00066 0.00097 -0.00388 0.04955
37 0.09368 0.29126 -0.34824 -0.01715 -0.00139 0.00049
38 0.09611 -0.54046 0.63777 0.03233 0.00246 -0.00156
39 -0.01648 -0.04235 0.05073 0.00265 0.00013 -0.00030
40 -0.10888 0.35583 0.30455 0.03768 -0.00484 -0.00040
41 0.08984 0.63727 0.52661 0.06767 -0.00393 -0.00168
42 0.02181 -0.03815 -0.03299 -0.00456 0.00075 -0.00029
43 0.10908 0.01661 0.03792 -0.45780 -0.00178 0.00000
44 -0.07354 0.03122 0.06758 -0.82895 -0.00227 0.00092
45 -0.01451 -0.00315 -0.00714 0.07586 0.00025 -0.00002
46 0.02934 0.00838 0.00409 0.00073 0.33165 0.02530
47 -0.00492 0.00452 0.00160 -0.00218 0.90452 0.06811
48 0.00427 -0.00161 -0.00092 0.00015 0.03522 0.00301
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -0.000 || -0.211 -0.061 -0.044
2 -0.000 || -0.126 -0.071 0.168
3 0.000 || 0.020 -0.030 0.179
4 0.000 || -0.033 -0.037 0.301
5 0.000 || -0.091 0.051 -0.016
6 0.000 || 0.111 -0.013 -0.028
7 36.099 || 0.006 0.170 -0.090
8 119.090 || 0.147 0.029 0.038
9 159.794 || 0.298 0.165 -0.260
10 208.727 || 0.053 0.035 0.070
11 311.808 || -0.020 0.040 0.363
12 313.778 || -0.108 -0.045 -1.293
13 344.632 || -0.208 0.021 0.277
14 356.794 || 0.041 -0.067 1.205
15 383.524 || 0.108 0.079 0.102
16 391.515 || 0.674 0.081 -0.130
17 436.316 || -0.379 -0.042 -0.051
18 459.588 || 0.091 -0.273 -0.209
19 523.866 || 0.567 -0.008 0.516
20 572.708 || 0.376 0.180 -0.680
21 663.966 || 0.078 0.109 -0.079
22 677.470 || -0.067 0.322 0.054
23 743.057 || -0.479 -0.016 0.116
24 769.711 || -1.115 0.187 -0.544
25 773.870 || -0.547 0.220 0.694
26 800.781 || 0.179 -0.674 -0.134
27 856.090 || 0.101 -0.184 0.447
28 876.655 || 0.369 0.066 0.157
29 938.435 || 0.596 0.351 -0.106
30 1047.736 || 0.484 -0.426 -0.141
31 1123.046 || 1.428 0.447 -0.104
32 1152.824 || 0.759 0.426 0.096
33 1167.524 || -1.985 -0.116 0.326
34 1250.910 || -0.121 -0.088 0.117
35 1269.045 || -0.303 1.940 0.199
36 1283.674 || 2.045 0.068 -0.183
37 1311.747 || -1.137 2.028 -0.037
38 1377.183 || 0.556 0.335 -0.099
39 1440.961 || -0.207 -0.573 0.358
40 1484.754 || -0.987 0.239 -0.443
41 1525.182 || -2.853 -0.607 1.392
42 1594.817 || 0.136 -0.455 0.184
43 1628.477 || -0.001 -0.295 0.090
44 3089.294 || -0.267 -0.003 -0.041
45 3107.014 || 0.194 0.055 -0.096
46 3152.216 || 0.239 -0.143 -0.084
47 3698.473 || 0.735 0.787 -0.071
48 3722.047 || -1.240 0.806 0.300
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -0.000 || 0.002177 0.050 2.122 0.505
2 -0.000 || 0.002129 0.049 2.076 0.494
3 0.000 || 0.001439 0.033 1.403 0.334
4 0.000 || 0.004031 0.093 3.930 0.935
5 0.000 || 0.000487 0.011 0.475 0.113
6 0.000 || 0.000580 0.013 0.565 0.134
7 36.099 || 0.001599 0.037 1.558 0.371
8 119.090 || 0.001037 0.024 1.011 0.240
9 159.794 || 0.007975 0.184 7.774 1.849
10 208.727 || 0.000387 0.009 0.377 0.090
11 311.808 || 0.005784 0.133 5.639 1.341
12 313.778 || 0.073102 1.687 71.263 16.947
13 344.632 || 0.005209 0.120 5.078 1.208
14 356.794 || 0.063247 1.459 61.656 14.662
15 383.524 || 0.001232 0.028 1.201 0.286
16 391.515 || 0.020738 0.478 20.217 4.808
17 436.316 || 0.006427 0.148 6.265 1.490
18 459.588 || 0.005485 0.127 5.347 1.272
19 523.866 || 0.025465 0.587 24.824 5.903
20 572.708 || 0.027556 0.636 26.863 6.388
21 663.966 || 0.001054 0.024 1.027 0.244
22 677.470 || 0.004822 0.111 4.701 1.118
23 743.057 || 0.010542 0.243 10.277 2.444
24 769.711 || 0.068228 1.574 66.512 15.817
25 773.870 || 0.035934 0.829 35.030 8.330
26 800.781 || 0.021842 0.504 21.292 5.063
27 856.090 || 0.010564 0.244 10.298 2.449
28 876.655 || 0.007160 0.165 6.980 1.660
29 938.435 || 0.021223 0.490 20.689 4.920
30 1047.736 || 0.018852 0.435 18.378 4.370
31 1123.046 || 0.097483 2.249 95.032 22.599
32 1152.824 || 0.033223 0.766 32.387 7.702
33 1167.524 || 0.176029 4.061 171.602 40.808
34 1250.910 || 0.001561 0.036 1.522 0.362
35 1269.045 || 0.168811 3.895 164.565 39.135
36 1283.674 || 0.182908 4.220 178.308 42.403
37 1311.747 || 0.234312 5.406 228.419 54.320
38 1377.183 || 0.018719 0.432 18.248 4.340
39 1440.961 || 0.021645 0.499 21.101 5.018
40 1484.754 || 0.053203 1.227 51.865 12.334
41 1525.182 || 0.452744 10.445 441.357 104.958
42 1594.817 || 0.011245 0.259 10.962 2.607
43 1628.477 || 0.004125 0.095 4.022 0.956
44 3089.294 || 0.003164 0.073 3.084 0.733
45 3107.014 || 0.002173 0.050 2.119 0.504
46 3152.216 || 0.003673 0.085 3.581 0.852
47 3698.473 || 0.050494 1.165 49.224 11.706
48 3722.047 || 0.098699 2.277 96.216 22.881
----------------------------------------------------------------------------
vib:animation F
Task times cpu: 19981.5s wall: 20058.9s
NWChem Input Module
-------------------
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
solvent parameters
solvname_short: h2o
solvname_long: water
dielec: 78.4000
dielecinf: 1.7769
---------------
-cosmo- solvent
---------------
Cosmo: York-Karplus, doi: 10.1021/jp992097l
dielectric constant -eps- = 78.40
screen = (eps-1)/(eps ) = 0.98724
surface charge correction = lagrangian
-lineq- algorithm = 0
-bem- low level = 3
-bem- from -octahedral-
gaussian surface charge width = 0.98000
degree of switching = 1.00000
switching function tolerance = 0.00010
atomic radii =
--------------
1 8.000 1.576
2 6.000 1.635
3 6.000 1.635
4 6.000 1.635
5 6.000 1.635
6 6.000 1.635
7 6.000 1.635
8 7.000 2.126
9 8.000 1.576
10 8.000 1.576
11 8.000 1.576
12 1.000 1.172
13 1.000 1.172
14 1.000 1.172
15 1.000 1.172
16 1.000 1.172
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -5.99128955 1.36787577 0.83986304 1.576
2 -3.42334445 1.48221169 0.49343972 1.635
3 -2.08323033 3.76057968 0.31697899 1.635
4 0.52249701 3.73951650 -0.03758255 1.635
5 1.88117705 1.47384673 -0.25645012 1.635
6 0.49643270 -0.79803293 -0.07611102 1.635
7 -2.11212980 -0.79135354 0.31896932 1.635
8 1.72947959 -3.28837602 -0.28066338 2.126
9 3.71192320 -3.42506785 -1.50198867 1.576
10 0.66386559 -5.09339917 0.76334761 1.576
11 4.43684031 1.44887616 -0.55762752 1.576
12 -6.65921218 3.07371915 0.92923012 1.172
13 -3.07519570 5.56443919 0.46234892 1.172
14 1.54690965 5.52803120 -0.14912326 1.172
15 -3.09459107 -2.58938946 0.48625004 1.172
16 5.03484578 3.18416278 -0.48387667 1.172
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 75, 0 ) 0
2 ( 35, 0 ) 0
3 ( 48, 0 ) 0
4 ( 45, 0 ) 0
5 ( 32, 0 ) 0
6 ( 22, 0 ) 0
7 ( 43, 0 ) 0
8 ( 62, 0 ) 0
9 ( 60, 0 ) 0
10 ( 62, 0 ) 0
11 ( 63, 0 ) 0
12 ( 66, 0 ) 0
13 ( 70, 0 ) 0
14 ( 68, 0 ) 0
15 ( 63, 0 ) 0
16 ( 65, 0 ) 0
number of -cosmo- surface points = 879
molecular surface = 162.402 angstrom**2
molecular volume = 85.045 angstrom**3
G(cav/disp) = 1.672 kcal/mol
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 369
number of shells: 151
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 18.0 434
C 0.70 49 15.0 434
N 0.65 49 16.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 764
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.73660E-07
Largest S eigenvalue : 8.23439E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
6.74D-07 1.74D-06 6.03D-06 8.23D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe formula=C6H5N1O4 charge=0 mult=1
Time after variat. SCF: 25176.5
Time prior to 1st pass: 25176.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247022
Stack Space remaining (MW): 62.26 62256852
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -586.7560015704 -1.18D+03 1.33D-08 4.99D-09 25205.7
d= 0,ls=0.0,diis 2 -586.7560015704 5.00D-12 1.19D-08 5.03D-09 25235.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62243470
Stack Space remaining (MW): 62.26 62256852
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -586.7828593773 -2.69D-02 2.60D-03 2.15D-02 25267.9
d= 0,ls=0.0,diis 2 -586.7869640548 -4.10D-03 5.07D-04 3.05D-02 25300.8
d= 0,ls=0.0,diis 3 -586.7901073187 -3.14D-03 2.11D-04 8.19D-03 25333.6
d= 0,ls=0.0,diis 4 -586.7906313424 -5.24D-04 1.17D-04 3.20D-03 25366.2
d= 0,ls=0.0,diis 5 -586.7908575422 -2.26D-04 5.17D-05 8.41D-04 25399.3
d= 0,ls=0.0,diis 6 -586.7909315688 -7.40D-05 1.63D-05 7.29D-05 25432.1
d= 0,ls=0.0,diis 7 -586.7909390889 -7.52D-06 5.34D-06 9.06D-06 25464.8
d= 0,ls=0.0,diis 8 -586.7909400351 -9.46D-07 1.48D-06 6.29D-07 25499.4
Total DFT energy = -586.790940035117
One electron energy = -1985.331365641139
Coulomb energy = 876.497775960921
Exchange-Corr. energy = -74.958867606846
Nuclear repulsion energy = 596.788950013089
COSMO energy = 0.212567238858
Numeric. integr. density = 79.999992197791
Total iterative time = 322.8s
COSMO solvation results
-----------------------
gas phase energy = -586.756001570390
sol phase energy = -586.790940035117
(electrostatic) solvation energy = 0.034938464727 ( 21.92 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.880312D+01
MO Center= 2.3D+00, 7.7D-01, -3.0D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.553299 11 O s 292 0.461784 11 O s
300 0.047673 11 O s 126 0.029627 5 C s
155 -0.026563 6 C s
Vector 2 Occ=2.000000D+00 E=-1.880290D+01
MO Center= 2.0D+00, -1.8D+00, -7.9D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.553246 9 O s 234 0.461858 9 O s
246 -0.056347 9 O s 242 0.048665 9 O s
217 0.038888 8 N s
Vector 3 Occ=2.000000D+00 E=-1.880175D+01
MO Center= 3.5D-01, -2.7D+00, 4.0D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.553250 10 O s 263 0.461861 10 O s
275 -0.055647 10 O s 271 0.048448 10 O s
217 0.038271 8 N s 72 0.032208 3 C s
Vector 4 Occ=2.000000D+00 E=-1.879350D+01
MO Center= -3.2D+00, 7.2D-01, 4.4D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.553293 1 O s 2 0.461844 1 O s
10 0.043499 1 O s
Vector 5 Occ=2.000000D+00 E=-1.422755D+01
MO Center= 9.2D-01, -1.7D+00, -1.5D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.559855 8 N s 205 0.455969 8 N s
213 0.054346 8 N s 209 0.027189 8 N s
Vector 6 Occ=2.000000D+00 E=-9.978719D+00
MO Center= 1.0D+00, 7.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565877 5 C s 118 0.450594 5 C s
126 0.056679 5 C s 122 0.040975 5 C s
Vector 7 Occ=2.000000D+00 E=-9.963660D+00
MO Center= -1.8D+00, 7.8D-01, 2.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565873 2 C s 31 0.450629 2 C s
39 0.070952 2 C s 35 0.037209 2 C s
53 -0.025396 2 C dxx
Vector 8 Occ=2.000000D+00 E=-9.958098D+00
MO Center= 2.6D-01, -4.2D-01, -4.0D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565843 6 C s 147 0.450443 6 C s
155 0.061772 6 C s 151 0.037836 6 C s
217 -0.030519 8 N s 172 -0.025761 6 C dyy
Vector 9 Occ=2.000000D+00 E=-9.911135D+00
MO Center= -1.1D+00, 2.0D+00, 1.7D-01, r^2= 3.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564554 3 C s 60 0.449732 3 C s
64 0.043513 3 C s 68 0.043660 3 C s
88 0.036815 4 C s 155 0.030141 6 C s
89 0.029428 4 C s
Vector 10 Occ=2.000000D+00 E=-9.909998D+00
MO Center= -1.1D+00, -4.2D-01, 1.7D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565741 7 C s 176 0.450511 7 C s
180 0.046537 7 C s 101 -0.038187 4 C s
43 0.035345 2 C s 97 0.035011 4 C s
184 0.030533 7 C s
Vector 11 Occ=2.000000D+00 E=-9.908080D+00
MO Center= 2.7D-01, 2.0D+00, -1.9D-02, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564547 4 C s 89 0.449722 4 C s
97 0.048689 4 C s 93 0.040797 4 C s
59 -0.036881 3 C s 184 0.029809 7 C s
60 -0.029276 3 C s
Vector 12 Occ=2.000000D+00 E=-1.148861D+00
MO Center= 1.0D+00, -2.0D+00, -1.8D-01, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.395592 8 N s 238 0.268491 9 O s
267 0.260012 10 O s 242 0.152189 9 O s
271 0.147071 10 O s 205 -0.138267 8 N s
213 0.136001 8 N s 204 -0.092867 8 N s
234 -0.091743 9 O s 263 -0.088878 10 O s
Vector 13 Occ=2.000000D+00 E=-9.966406D-01
MO Center= 2.0D+00, 5.1D-01, -2.3D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.469748 11 O s 300 0.323204 11 O s
292 -0.158871 11 O s 126 0.146977 5 C s
122 0.140840 5 C s 267 -0.137183 10 O s
155 -0.115853 6 C s 238 0.109811 9 O s
291 -0.104176 11 O s 271 -0.091989 10 O s
Vector 14 Occ=2.000000D+00 E=-9.858072D-01
MO Center= 1.1D+00, -1.6D+00, -1.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.334712 9 O s 267 -0.329646 10 O s
242 0.227767 9 O s 271 -0.224150 10 O s
296 -0.175227 11 O s 210 0.145819 8 N px
300 -0.127271 11 O s 234 -0.113006 9 O s
263 0.111336 10 O s 212 -0.107315 8 N pz
Vector 15 Occ=2.000000D+00 E=-9.830503D-01
MO Center= -2.8D+00, 8.2D-01, 4.0D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.500698 1 O s 10 0.338474 1 O s
2 -0.168999 1 O s 35 0.144843 2 C s
39 0.118468 2 C s 1 -0.110852 1 O s
320 0.084273 12 H s 184 -0.082694 7 C s
36 -0.072358 2 C px 40 0.068668 2 C px
Vector 16 Occ=2.000000D+00 E=-8.088623D-01
MO Center= -1.2D-01, 2.2D-01, 2.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.290563 6 C s 180 0.207980 7 C s
122 0.174848 5 C s 93 0.154656 4 C s
64 0.152154 3 C s 35 0.143986 2 C s
296 -0.106643 11 O s 147 -0.104574 6 C s
184 0.085974 7 C s 6 -0.085389 1 O s
Vector 17 Occ=2.000000D+00 E=-7.395267D-01
MO Center= -4.0D-02, 2.5D-01, 6.7D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.239904 3 C s 93 0.223666 4 C s
151 -0.221310 6 C s 209 -0.157405 8 N s
35 0.150203 2 C s 211 -0.138795 8 N py
267 0.131066 10 O s 238 0.126455 9 O s
271 0.107936 10 O s 217 0.107234 8 N s
Vector 18 Occ=2.000000D+00 E=-6.909664D-01
MO Center= -5.4D-01, 6.2D-01, 8.6D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.270355 7 C s 35 0.247880 2 C s
122 -0.242459 5 C s 93 -0.209546 4 C s
184 0.114123 7 C s 296 0.114564 11 O s
6 -0.106688 1 O s 176 -0.100412 7 C s
31 -0.085524 2 C s 97 -0.085912 4 C s
Vector 19 Occ=2.000000D+00 E=-6.443261D-01
MO Center= 6.4D-02, 2.0D-01, -4.4D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.265412 3 C s 209 0.231765 8 N s
122 -0.220278 5 C s 267 -0.151374 10 O s
180 -0.150096 7 C s 238 -0.146917 9 O s
213 0.140703 8 N s 271 -0.139012 10 O s
153 -0.132852 6 C py 242 -0.132161 9 O s
Vector 20 Occ=2.000000D+00 E=-5.868906D-01
MO Center= 1.9D-01, 7.6D-01, -6.1D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.218872 4 C s 35 -0.192131 2 C s
180 0.177672 7 C s 97 0.139161 4 C s
122 -0.127425 5 C s 124 0.124519 5 C py
298 0.121169 11 O py 297 0.118591 11 O px
152 -0.115139 6 C px 72 -0.088474 3 C s
Vector 21 Occ=2.000000D+00 E=-5.660132D-01
MO Center= -8.0D-01, 2.3D-01, 9.7D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.197329 8 N s 151 -0.160562 6 C s
242 -0.151584 9 O s 238 -0.149550 9 O s
7 0.147040 1 O px 64 -0.146304 3 C s
72 -0.131106 3 C s 271 -0.131739 10 O s
267 -0.130044 10 O s 8 -0.122277 1 O py
Vector 22 Occ=2.000000D+00 E=-5.280398D-01
MO Center= 3.6D-01, -7.5D-01, -7.4D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 0.182637 9 O s 238 0.176769 9 O s
271 0.171343 10 O s 72 0.164478 3 C s
267 0.162612 10 O s 211 0.155451 8 N py
209 -0.153940 8 N s 268 -0.112102 10 O px
130 -0.110292 5 C s 217 -0.110280 8 N s
Vector 23 Occ=2.000000D+00 E=-5.086167D-01
MO Center= 6.4D-01, 1.3D-01, -2.8D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.205301 11 O px 123 -0.161945 5 C px
180 -0.152729 7 C s 301 0.148882 11 O px
293 0.140720 11 O px 184 -0.134130 7 C s
298 0.132092 11 O py 43 -0.125405 2 C s
271 0.117794 10 O s 267 0.113681 10 O s
Vector 24 Occ=2.000000D+00 E=-4.983240D-01
MO Center= 7.2D-01, -1.4D+00, -1.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.272435 8 N pz 72 0.247631 3 C s
208 0.177752 8 N pz 216 0.168059 8 N pz
101 0.165751 4 C s 210 0.159990 8 N px
130 -0.156997 5 C s 241 0.138659 9 O pz
132 -0.129223 5 C py 270 0.119726 10 O pz
Vector 25 Occ=2.000000D+00 E=-4.844914D-01
MO Center= 9.5D-01, -1.7D+00, -2.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 0.239728 9 O s 271 -0.210254 10 O s
238 0.208433 9 O s 239 0.189091 9 O px
269 0.180099 10 O py 267 -0.177653 10 O s
210 -0.172985 8 N px 212 0.147629 8 N pz
235 0.132624 9 O px 243 0.127569 9 O px
Vector 26 Occ=2.000000D+00 E=-4.709338D-01
MO Center= -3.1D-01, 4.5D-01, 1.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.155249 2 C s 101 -0.151704 4 C s
124 0.150501 5 C py 211 0.142064 8 N py
66 -0.126615 3 C py 8 0.123896 1 O py
151 -0.121598 6 C s 35 0.118710 2 C s
94 0.117520 4 C px 36 0.107558 2 C px
Vector 27 Occ=2.000000D+00 E=-4.496251D-01
MO Center= -8.1D-01, 6.0D-01, 9.2D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.143206 3 C px 7 0.134944 1 O px
36 -0.135139 2 C px 182 -0.130189 7 C py
331 0.123055 13 H s 37 0.115377 2 C py
210 0.107586 8 N px 11 0.106623 1 O px
94 0.102342 4 C px 61 -0.100522 3 C px
Vector 28 Occ=2.000000D+00 E=-4.022907D-01
MO Center= -4.0D-01, 6.8D-01, 8.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.178302 4 C py 351 -0.155762 15 H s
341 0.151987 14 H s 181 0.150885 7 C px
182 0.141962 7 C py 122 -0.130885 5 C s
91 0.124026 4 C py 340 0.121448 14 H s
350 -0.122003 15 H s 152 -0.108781 6 C px
Vector 29 Occ=2.000000D+00 E=-3.925059D-01
MO Center= 4.7D-02, 6.7D-01, -1.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
299 0.189435 11 O pz 125 0.181632 5 C pz
303 0.165179 11 O pz 38 0.141980 2 C pz
295 0.129063 11 O pz 9 0.127737 1 O pz
154 0.117278 6 C pz 121 0.115182 5 C pz
13 0.112045 1 O pz 96 0.111191 4 C pz
Vector 30 Occ=2.000000D+00 E=-3.914622D-01
MO Center= -4.0D-01, 9.9D-01, 6.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.147675 6 C px 181 -0.142453 7 C px
66 0.116775 3 C py 331 0.113465 13 H s
95 0.112377 4 C py 65 -0.110399 3 C px
94 0.110460 4 C px 341 0.107964 14 H s
37 -0.106029 2 C py 101 -0.105329 4 C s
Vector 31 Occ=2.000000D+00 E=-3.795547D-01
MO Center= -5.5D-01, 6.1D-01, 9.5D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.196463 1 O py 298 -0.168740 11 O py
10 -0.163411 1 O s 12 0.153848 1 O py
297 0.148571 11 O px 4 0.137347 1 O py
300 0.135823 11 O s 302 -0.134793 11 O py
186 -0.128818 7 C py 6 -0.126365 1 O s
Vector 32 Occ=2.000000D+00 E=-3.636624D-01
MO Center= -7.8D-01, 7.6D-01, 1.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.244541 1 O pz 299 -0.219371 11 O pz
13 0.217084 1 O pz 303 -0.193747 11 O pz
38 0.180676 2 C pz 5 0.167042 1 O pz
295 -0.149700 11 O pz 125 -0.136116 5 C pz
34 0.116365 2 C pz 42 0.095501 2 C pz
Vector 33 Occ=2.000000D+00 E=-3.392901D-01
MO Center= 1.9D-01, 9.6D-01, -1.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 0.206406 11 O py 302 0.168046 11 O py
65 0.159716 3 C px 94 -0.160166 4 C px
8 0.152389 1 O py 101 -0.143721 4 C s
294 0.143747 11 O py 300 -0.142650 11 O s
297 -0.138398 11 O px 72 -0.131198 3 C s
Vector 34 Occ=2.000000D+00 E=-3.255566D-01
MO Center= -1.3D+00, 9.0D-01, 1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -0.190919 3 C s 8 0.177532 1 O py
37 -0.170085 2 C py 66 0.168840 3 C py
41 -0.156003 2 C py 12 0.146029 1 O py
130 0.137369 5 C s 10 -0.136559 1 O s
182 0.129436 7 C py 4 0.124545 1 O py
Vector 35 Occ=2.000000D+00 E=-3.006978D-01
MO Center= 1.1D+00, -2.0D+00, -2.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.258513 9 O pz 270 -0.251572 10 O pz
72 0.235277 3 C s 245 0.232024 9 O pz
274 -0.223872 10 O pz 130 -0.184727 5 C s
239 0.181440 9 O px 217 0.179843 8 N s
237 0.176793 9 O pz 266 -0.172449 10 O pz
Vector 36 Occ=2.000000D+00 E=-2.928026D-01
MO Center= -1.4D-01, -1.0D-01, 9.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
299 0.216242 11 O pz 9 0.211048 1 O pz
303 0.196686 11 O pz 13 0.192382 1 O pz
268 0.164978 10 O px 154 -0.156560 6 C pz
272 0.151684 10 O px 295 0.147598 11 O pz
5 0.144333 1 O pz 183 -0.122872 7 C pz
Vector 37 Occ=2.000000D+00 E=-2.819704D-01
MO Center= 7.5D-01, -1.6D+00, -3.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.239626 10 O py 273 0.211265 10 O py
240 0.203345 9 O py 244 0.187417 9 O py
265 0.168686 10 O py 268 -0.160365 10 O px
272 -0.157426 10 O px 236 0.142997 9 O py
153 0.119284 6 C py 155 -0.115125 6 C s
Vector 38 Occ=2.000000D+00 E=-2.710385D-01
MO Center= 8.3D-01, -9.8D-01, -2.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.302686 9 O py 244 0.281043 9 O py
236 0.209528 9 O py 268 0.195962 10 O px
272 0.170433 10 O px 264 0.136735 10 O px
96 0.131027 4 C pz 67 0.124804 3 C pz
100 0.099385 4 C pz 71 0.094393 3 C pz
Vector 39 Occ=2.000000D+00 E=-2.519666D-01
MO Center= 5.2D-02, -8.3D-02, 7.8D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -0.186813 6 C pz 67 0.182893 3 C pz
96 0.172598 4 C pz 183 -0.152739 7 C pz
240 -0.153002 9 O py 244 -0.145003 9 O py
71 0.142513 3 C pz 100 0.138181 4 C pz
158 -0.137546 6 C pz 270 0.132554 10 O pz
Vector 40 Occ=2.000000D+00 E=-2.032610D-01
MO Center= -5.3D-01, 6.2D-01, 7.8D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.207294 1 O pz 13 0.200449 1 O pz
299 -0.186493 11 O pz 38 -0.183331 2 C pz
303 -0.180570 11 O pz 125 0.177585 5 C pz
42 -0.169669 2 C pz 129 0.164496 5 C pz
183 -0.158799 7 C pz 5 0.142115 1 O pz
Vector 41 Occ=0.000000D+00 E=-1.353941D-01
MO Center= 7.5D-01, -1.4D+00, -1.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.331376 3 C s 216 -0.287993 8 N pz
212 -0.269816 8 N pz 130 -0.226470 5 C s
245 0.215377 9 O pz 274 0.208349 10 O pz
214 -0.196065 8 N px 241 0.196760 9 O pz
270 0.189505 10 O pz 208 -0.178510 8 N pz
Vector 42 Occ=0.000000D+00 E=-5.528475D-02
MO Center= -2.3D-01, 6.2D-01, 3.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.383751 6 C pz 191 -0.373784 7 C pz
104 -0.332602 4 C pz 100 -0.326748 4 C pz
187 -0.301039 7 C pz 158 0.255139 6 C pz
75 0.252101 3 C pz 96 -0.241518 4 C pz
71 0.236451 3 C pz 183 -0.211892 7 C pz
Vector 43 Occ=0.000000D+00 E=-3.396871D-02
MO Center= -4.2D-01, 6.4D-01, 5.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.415151 8 N s 42 0.407156 2 C pz
246 -0.395695 9 O s 46 0.385162 2 C pz
129 0.372809 5 C pz 72 -0.332127 3 C s
75 -0.331800 3 C pz 38 0.277498 2 C pz
218 0.278849 8 N px 132 0.267436 5 C py
Vector 44 Occ=0.000000D+00 E=-1.542718D-02
MO Center= -2.0D-01, 1.3D+00, 6.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.168587 2 C s 101 -2.857628 4 C s
161 2.110090 6 C py 217 1.911684 8 N s
102 1.834123 4 C px 45 1.773465 2 C py
74 1.355853 3 C py 353 -1.348455 15 H s
343 -1.339926 14 H s 190 -1.259438 7 C py
Vector 45 Occ=0.000000D+00 E=-7.885986D-03
MO Center= -5.6D-01, 1.5D+00, 1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 1.292429 15 H s 130 -1.042422 5 C s
363 -0.904199 16 H s 72 0.841281 3 C s
323 0.817254 12 H s 190 0.764950 7 C py
159 -0.760576 6 C s 188 -0.722916 7 C s
102 0.685059 4 C px 217 0.608209 8 N s
Vector 46 Occ=0.000000D+00 E= 4.265255D-03
MO Center= -7.7D-01, -2.5D-01, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 3.437443 15 H s 190 2.899100 7 C py
101 2.717033 4 C s 43 -2.527921 2 C s
73 -2.143228 3 C px 161 -1.676326 6 C py
333 -1.573766 13 H s 102 -1.444294 4 C px
130 1.420511 5 C s 132 1.373786 5 C py
Vector 47 Occ=0.000000D+00 E= 1.093611D-02
MO Center= -5.8D-01, 1.6D+00, 1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.893097 3 C s 101 2.786958 4 C s
343 -1.959558 14 H s 132 -1.735662 5 C py
102 1.592605 4 C px 130 -1.503237 5 C s
217 -1.495187 8 N s 333 -1.086265 13 H s
353 -1.071106 15 H s 45 -0.880937 2 C py
Vector 48 Occ=0.000000D+00 E= 3.035659D-02
MO Center= -2.4D-01, 7.5D-01, -2.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.118131 3 C s 130 -5.785344 5 C s
217 4.639564 8 N s 132 -3.708460 5 C py
159 -3.657025 6 C s 102 3.266673 4 C px
161 3.117304 6 C py 188 -2.943509 7 C s
333 -2.937045 13 H s 353 2.362228 15 H s
Vector 49 Occ=0.000000D+00 E= 3.824074D-02
MO Center= -7.1D-02, 2.6D-01, -9.8D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 3.969295 14 H s 103 -3.158301 4 C py
217 -2.342223 8 N s 44 -2.225306 2 C px
333 -2.207874 13 H s 74 2.000367 3 C py
132 1.968619 5 C py 353 1.931586 15 H s
102 -1.717156 4 C px 275 1.696358 10 O s
Vector 50 Occ=0.000000D+00 E= 4.424714D-02
MO Center= -3.4D-01, 5.8D-01, 2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 1.419443 9 O s 218 -1.032270 8 N px
133 0.943315 5 C pz 275 -0.831682 10 O s
217 -0.779118 8 N s 220 0.768132 8 N pz
162 -0.742703 6 C pz 191 0.728955 7 C pz
43 0.710630 2 C s 102 0.644637 4 C px
Vector 51 Occ=0.000000D+00 E= 5.971883D-02
MO Center= -4.6D-01, 1.3D+00, 1.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 5.738130 13 H s 343 -5.653142 14 H s
74 -4.131619 3 C py 101 3.802740 4 C s
161 3.567084 6 C py 103 3.382614 4 C py
132 -3.008597 5 C py 130 -2.410255 5 C s
159 -2.362821 6 C s 43 -2.246531 2 C s
Vector 52 Occ=0.000000D+00 E= 6.277833D-02
MO Center= 8.2D-02, 4.3D-01, -1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.050218 3 C s 101 4.885596 4 C s
43 -3.278410 2 C s 130 -3.167376 5 C s
159 -2.615903 6 C s 132 -2.559863 5 C py
217 2.332400 8 N s 160 -2.170817 6 C px
45 -2.127920 2 C py 131 1.928378 5 C px
Vector 53 Occ=0.000000D+00 E= 6.982517D-02
MO Center= 3.5D-01, -4.5D-01, 2.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.134751 3 C s 101 9.278199 4 C s
132 -6.473149 5 C py 130 -6.123377 5 C s
43 -4.341633 2 C s 159 -4.164002 6 C s
44 -3.783874 2 C px 74 -3.720550 3 C py
45 -3.051746 2 C py 190 -2.792863 7 C py
Vector 54 Occ=0.000000D+00 E= 7.308723D-02
MO Center= -3.3D-01, 5.3D-01, -1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.982436 3 C s 130 -3.153624 5 C s
132 -3.089648 5 C py 101 2.920903 4 C s
159 -2.004338 6 C s 102 1.443415 4 C px
188 -1.284291 7 C s 45 -1.179381 2 C py
43 -1.154366 2 C s 74 -0.980483 3 C py
Vector 55 Occ=0.000000D+00 E= 7.888320D-02
MO Center= -1.0D+00, 1.6D+00, 1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.791128 2 C s 72 -5.667803 3 C s
101 -5.580905 4 C s 130 5.390455 5 C s
45 4.928182 2 C py 159 4.698893 6 C s
188 4.413527 7 C s 343 -4.129454 14 H s
131 -3.870987 5 C px 103 3.606448 4 C py
Vector 56 Occ=0.000000D+00 E= 8.893907D-02
MO Center= -5.9D-03, 6.8D-01, 1.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 4.703936 2 C px 72 3.761209 3 C s
323 3.065130 12 H s 333 -2.924806 13 H s
102 2.767934 4 C px 363 -2.508528 16 H s
217 -2.456515 8 N s 131 2.285743 5 C px
304 -2.265525 11 O s 74 2.236460 3 C py
Vector 57 Occ=0.000000D+00 E= 9.755471D-02
MO Center= -3.5D-01, -1.7D-01, 1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.012637 8 N s 275 -3.556739 10 O s
131 2.569577 5 C px 218 -2.507229 8 N px
246 2.175581 9 O s 73 2.077465 3 C px
220 1.827726 8 N pz 161 1.679887 6 C py
74 -1.660529 3 C py 159 -1.619692 6 C s
Vector 58 Occ=0.000000D+00 E= 1.003519D-01
MO Center= 1.1D+00, 9.6D-01, -1.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.902866 3 C s 217 10.479757 8 N s
130 -7.707015 5 C s 101 6.214743 4 C s
102 6.128074 4 C px 161 5.613537 6 C py
160 -5.472892 6 C px 132 -5.327443 5 C py
159 -5.240967 6 C s 131 4.713220 5 C px
Vector 59 Occ=0.000000D+00 E= 1.052198D-01
MO Center= -8.8D-01, 8.7D-01, -3.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.132702 3 C s 130 -7.889604 5 C s
102 7.110752 4 C px 73 6.530114 3 C px
43 5.930482 2 C s 132 -3.691416 5 C py
101 -3.627110 4 C s 159 -3.350904 6 C s
217 2.926600 8 N s 343 -2.584016 14 H s
Vector 60 Occ=0.000000D+00 E= 1.075743D-01
MO Center= -1.5D+00, 1.2D+00, 7.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.921749 2 C s 102 7.920696 4 C px
72 7.248703 3 C s 73 7.127078 3 C px
130 -6.912703 5 C s 101 -6.784355 4 C s
343 -3.506563 14 H s 132 -3.276975 5 C py
75 -2.449388 3 C pz 46 2.266395 2 C pz
Vector 61 Occ=0.000000D+00 E= 1.139094D-01
MO Center= -3.5D-01, 8.4D-01, 1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.280127 4 C s 43 -4.309899 2 C s
73 -3.955906 3 C px 333 -3.395828 13 H s
130 3.066329 5 C s 103 2.616033 4 C py
190 2.494081 7 C py 102 -2.444448 4 C px
353 2.344953 15 H s 275 -2.324035 10 O s
Vector 62 Occ=0.000000D+00 E= 1.146691D-01
MO Center= -8.8D-02, 1.3D+00, -6.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.176112 4 C px 72 4.854996 3 C s
343 -4.568606 14 H s 43 4.443913 2 C s
132 -3.678887 5 C py 74 3.570251 3 C py
333 -2.563820 13 H s 246 2.527665 9 O s
130 -2.432557 5 C s 103 2.400120 4 C py
Vector 63 Occ=0.000000D+00 E= 1.179947D-01
MO Center= -1.4D-01, 1.1D+00, 3.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.196405 3 C s 130 -6.780610 5 C s
73 6.384842 3 C px 43 5.569168 2 C s
102 5.163057 4 C px 333 4.417547 13 H s
190 -4.392976 7 C py 162 4.268214 6 C pz
132 -4.017151 5 C py 101 -3.904256 4 C s
Vector 64 Occ=0.000000D+00 E= 1.244572D-01
MO Center= -9.1D-01, -5.0D-01, 8.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.969087 2 C s 101 -20.461872 4 C s
73 13.853013 3 C px 45 11.506570 2 C py
102 10.437790 4 C px 190 -9.947873 7 C py
217 9.879338 8 N s 161 9.717051 6 C py
353 -7.617614 15 H s 132 -6.567558 5 C py
Vector 65 Occ=0.000000D+00 E= 1.274652D-01
MO Center= 9.1D-03, 7.8D-01, 4.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 6.172601 13 H s 74 -5.102807 3 C py
131 4.665022 5 C px 217 -3.995648 8 N s
246 3.426871 9 O s 72 -3.102907 3 C s
353 3.081772 15 H s 190 2.964566 7 C py
189 2.899293 7 C px 103 2.579904 4 C py
Vector 66 Occ=0.000000D+00 E= 1.303783D-01
MO Center= -7.3D-01, -4.5D-01, 2.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 5.249479 15 H s 275 4.755195 10 O s
130 -4.228555 5 C s 189 3.702547 7 C px
162 3.682974 6 C pz 72 3.449421 3 C s
101 3.357630 4 C s 246 -3.262591 9 O s
131 3.098819 5 C px 220 -3.036119 8 N pz
Vector 67 Occ=0.000000D+00 E= 1.453644D-01
MO Center= -2.0D-01, 8.5D-01, 8.1D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.172496 3 C s 132 -10.993522 5 C py
102 9.903441 4 C px 343 -8.168495 14 H s
130 -8.125716 5 C s 101 7.268435 4 C s
74 -6.507096 3 C py 103 6.387816 4 C py
44 5.180122 2 C px 333 4.959908 13 H s
Vector 68 Occ=0.000000D+00 E= 1.494541D-01
MO Center= -2.8D-01, 1.1D+00, 3.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.906280 3 C s 130 -14.643150 5 C s
101 10.595089 4 C s 103 -9.698101 4 C py
132 -9.528510 5 C py 159 -9.150215 6 C s
343 7.561676 14 H s 188 -7.220640 7 C s
43 -6.727290 2 C s 45 -6.627406 2 C py
Vector 69 Occ=0.000000D+00 E= 1.603037D-01
MO Center= -1.1D-01, 9.4D-01, -1.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.452479 4 C s 46 5.419728 2 C pz
104 5.440836 4 C pz 133 -5.440819 5 C pz
75 -5.392198 3 C pz 162 4.981090 6 C pz
191 -4.939872 7 C pz 74 -3.807903 3 C py
43 -3.446363 2 C s 72 2.977087 3 C s
Vector 70 Occ=0.000000D+00 E= 1.627891D-01
MO Center= 1.9D-01, 4.0D-01, -4.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.798165 3 C s 130 -23.651743 5 C s
102 18.895916 4 C px 132 -15.427385 5 C py
159 -11.250476 6 C s 188 -7.348751 7 C s
217 7.147400 8 N s 103 -6.587387 4 C py
73 5.693362 3 C px 131 -4.994010 5 C px
Vector 71 Occ=0.000000D+00 E= 1.692466D-01
MO Center= -5.0D-02, -2.3D-01, 6.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -21.119950 4 C s 43 20.225060 2 C s
217 -19.830815 8 N s 161 -12.269215 6 C py
45 11.139074 2 C py 72 -10.752372 3 C s
73 9.690960 3 C px 160 9.559351 6 C px
132 8.904194 5 C py 159 8.900238 6 C s
Vector 72 Occ=0.000000D+00 E= 1.728667D-01
MO Center= -3.3D-01, 5.1D-01, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 47.460601 3 C s 130 -32.422411 5 C s
132 -24.131936 5 C py 101 20.871068 4 C s
102 19.301895 4 C px 159 -18.227125 6 C s
188 -11.859783 7 C s 44 -10.260981 2 C px
73 9.220532 3 C px 103 -9.090200 4 C py
Vector 73 Occ=0.000000D+00 E= 1.859444D-01
MO Center= -3.6D-01, -3.3D-02, -4.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 46.776710 4 C s 43 -39.096988 2 C s
45 -20.953821 2 C py 73 -20.679169 3 C px
102 -13.003820 4 C px 74 -11.348002 3 C py
72 9.878957 3 C s 161 -9.326680 6 C py
217 -8.607615 8 N s 188 -7.160357 7 C s
Vector 74 Occ=0.000000D+00 E= 1.881257D-01
MO Center= -1.5D-01, 3.2D-01, -5.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.209678 4 C s 43 -18.964896 2 C s
74 -9.728674 3 C py 73 -9.160577 3 C px
103 6.718710 4 C py 217 6.381178 8 N s
44 -5.954971 2 C px 45 -5.950804 2 C py
102 -5.201349 4 C px 188 -4.899444 7 C s
Vector 75 Occ=0.000000D+00 E= 1.911240D-01
MO Center= 5.2D-01, -1.4D-01, 1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.191194 4 C s 72 21.773826 3 C s
43 -21.188614 2 C s 45 -12.941768 2 C py
130 -11.850459 5 C s 159 -11.074326 6 C s
131 9.835140 5 C px 73 -8.599894 3 C px
160 -7.895630 6 C px 188 -7.915388 7 C s
Vector 76 Occ=0.000000D+00 E= 1.921997D-01
MO Center= -1.5D+00, 1.1D+00, 7.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 13.121946 3 C px 44 -10.609472 2 C px
189 8.752829 7 C px 43 8.641580 2 C s
160 -8.044819 6 C px 101 -7.885958 4 C s
130 -6.999535 5 C s 333 6.750060 13 H s
72 4.027558 3 C s 217 3.916958 8 N s
Vector 77 Occ=0.000000D+00 E= 2.028059D-01
MO Center= 1.5D-01, 7.8D-01, 9.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.339338 4 C s 43 -9.007184 2 C s
44 -5.176845 2 C px 45 -5.165483 2 C py
72 4.936219 3 C s 73 -4.757265 3 C px
74 -4.376050 3 C py 189 4.251746 7 C px
217 -4.071063 8 N s 218 3.603753 8 N px
Vector 78 Occ=0.000000D+00 E= 2.128072D-01
MO Center= 4.1D-01, 6.6D-01, 9.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.990451 3 C s 130 -23.867025 5 C s
132 -17.899853 5 C py 102 14.199365 4 C px
101 13.427931 4 C s 159 -11.914691 6 C s
103 -9.491152 4 C py 188 -8.847720 7 C s
217 -8.458352 8 N s 45 -6.583400 2 C py
Vector 79 Occ=0.000000D+00 E= 2.257081D-01
MO Center= 2.0D-01, 7.7D-01, -9.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 36.570639 3 C s 102 29.973993 4 C px
130 -27.489157 5 C s 43 26.416426 2 C s
73 17.875701 3 C px 101 -17.640592 4 C s
132 -15.695221 5 C py 74 12.865774 3 C py
103 -9.259079 4 C py 159 -7.763364 6 C s
Vector 80 Occ=0.000000D+00 E= 2.292405D-01
MO Center= -4.0D-01, 8.6D-04, 4.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.577373 4 C s 43 -20.319329 2 C s
73 -12.695114 3 C px 74 -8.224582 3 C py
132 -6.789574 5 C py 45 -6.732094 2 C py
103 6.224126 4 C py 161 6.085303 6 C py
72 4.598281 3 C s 275 -4.412447 10 O s
Vector 81 Occ=0.000000D+00 E= 2.370720D-01
MO Center= -7.6D-01, -2.4D-01, -1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.152841 4 C s 43 -6.446072 2 C s
161 6.181237 6 C py 190 -6.015929 7 C py
44 -5.559412 2 C px 160 -5.213432 6 C px
218 4.958503 8 N px 74 -4.896237 3 C py
189 4.176019 7 C px 103 3.966894 4 C py
Vector 82 Occ=0.000000D+00 E= 2.430777D-01
MO Center= 1.4D-01, -3.6D-01, -3.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.494287 3 C s 130 -12.697184 5 C s
217 12.047320 8 N s 160 -11.319223 6 C px
103 -8.918639 4 C py 189 8.451096 7 C px
159 -8.256416 6 C s 131 7.220902 5 C px
44 -6.323330 2 C px 74 5.894976 3 C py
Vector 83 Occ=0.000000D+00 E= 2.508268D-01
MO Center= -7.5D-01, -2.0D-01, 2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 34.200610 3 C s 43 25.792227 2 C s
130 -24.239988 5 C s 102 21.656564 4 C px
73 20.820547 3 C px 101 -17.430173 4 C s
132 -16.292926 5 C py 103 -13.646840 4 C py
190 -12.267663 7 C py 74 10.684522 3 C py
Vector 84 Occ=0.000000D+00 E= 2.556464D-01
MO Center= 3.8D-02, -1.5D-01, 1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 39.269287 3 C s 130 -26.823037 5 C s
132 -20.656276 5 C py 102 17.412804 4 C px
159 -15.029126 6 C s 103 -8.544986 4 C py
73 8.280058 3 C px 188 -7.615438 7 C s
131 6.518546 5 C px 101 6.379837 4 C s
Vector 85 Occ=0.000000D+00 E= 2.648321D-01
MO Center= -4.2D-01, 7.1D-01, -1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 37.229893 3 C s 130 -29.331347 5 C s
102 26.124887 4 C px 73 18.904262 3 C px
132 -18.389730 5 C py 43 14.227531 2 C s
159 -12.152051 6 C s 188 -7.280707 7 C s
103 -6.084822 4 C py 343 -5.629530 14 H s
Vector 86 Occ=0.000000D+00 E= 2.693918D-01
MO Center= 6.7D-01, 4.3D-01, -7.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.951857 2 C s 101 -26.495279 4 C s
73 17.445344 3 C px 102 14.894645 4 C px
45 11.709202 2 C py 130 -8.743137 5 C s
72 7.734438 3 C s 133 7.057718 5 C pz
74 6.826169 3 C py 104 -5.899861 4 C pz
Vector 87 Occ=0.000000D+00 E= 2.702616D-01
MO Center= 2.4D-01, 4.4D-01, -1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -32.159262 4 C s 43 31.128490 2 C s
73 22.961101 3 C px 102 19.745139 4 C px
130 -16.355457 5 C s 45 12.179107 2 C py
72 11.818841 3 C s 217 7.934411 8 N s
44 7.297412 2 C px 103 -7.293995 4 C py
Vector 88 Occ=0.000000D+00 E= 2.726468D-01
MO Center= 2.5D-01, -2.5D-01, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 46.828262 4 C s 43 -39.784668 2 C s
73 -20.581207 3 C px 45 -20.291095 2 C py
74 -14.147568 3 C py 72 12.035845 3 C s
102 -9.896788 4 C px 188 -9.215479 7 C s
159 -8.916260 6 C s 131 7.780163 5 C px
Vector 89 Occ=0.000000D+00 E= 2.830959D-01
MO Center= 3.8D-01, -7.3D-01, -2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 46.518918 3 C s 130 -31.552886 5 C s
102 28.158228 4 C px 132 -26.442880 5 C py
159 -13.666873 6 C s 73 11.742227 3 C px
43 8.028994 2 C s 161 8.031124 6 C py
160 -7.741437 6 C px 189 7.468299 7 C px
Vector 90 Occ=0.000000D+00 E= 2.957571D-01
MO Center= 8.1D-01, -4.5D-01, 4.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -5.942870 8 N s 162 5.585557 6 C pz
220 -4.794657 8 N pz 101 -4.573507 4 C s
131 -4.521284 5 C px 160 3.897809 6 C px
103 -3.346469 4 C py 133 -3.208347 5 C pz
73 3.052778 3 C px 126 -3.005827 5 C s
Vector 91 Occ=0.000000D+00 E= 3.021817D-01
MO Center= -6.0D-01, -4.7D-02, -4.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.824929 3 C s 130 -23.863842 5 C s
102 15.094946 4 C px 132 -14.286215 5 C py
103 -13.185711 4 C py 159 -11.630657 6 C s
188 -9.333318 7 C s 74 9.069663 3 C py
73 7.941869 3 C px 45 -7.638396 2 C py
Vector 92 Occ=0.000000D+00 E= 3.070293D-01
MO Center= 3.6D-01, 7.2D-01, -1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -15.207479 4 C py 72 14.547330 3 C s
101 14.189478 4 C s 43 -12.901062 2 C s
45 -10.589611 2 C py 130 -9.166134 5 C s
44 -8.578301 2 C px 189 8.596502 7 C px
343 8.536250 14 H s 160 -8.288580 6 C px
Vector 93 Occ=0.000000D+00 E= 3.127378D-01
MO Center= 3.0D-01, 6.2D-01, -1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 37.339553 2 C s 101 -37.210989 4 C s
73 19.143438 3 C px 45 16.813197 2 C py
102 15.725359 4 C px 74 11.553081 3 C py
188 7.247752 7 C s 304 -6.054769 11 O s
14 -4.922434 1 O s 217 -4.683697 8 N s
Vector 94 Occ=0.000000D+00 E= 3.189824D-01
MO Center= -3.0D-01, 5.0D-01, 8.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 45.032017 3 C s 130 -35.603088 5 C s
132 -27.636123 5 C py 159 -21.648586 6 C s
102 17.462370 4 C px 73 16.088449 3 C px
101 14.520459 4 C s 160 -14.573364 6 C px
189 13.767818 7 C px 74 -13.280727 3 C py
Vector 95 Occ=0.000000D+00 E= 3.210230D-01
MO Center= 2.0D-01, -7.0D-02, 3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.733586 3 C s 132 -12.469983 5 C py
102 10.631765 4 C px 190 -9.804918 7 C py
130 -9.309086 5 C s 73 8.481653 3 C px
161 7.455068 6 C py 304 -6.914035 11 O s
43 6.122884 2 C s 353 -5.512979 15 H s
Vector 96 Occ=0.000000D+00 E= 3.245982D-01
MO Center= -9.2D-01, -3.6D-01, 9.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.053043 4 C s 72 14.075291 3 C s
43 -10.941141 2 C s 130 -8.145593 5 C s
74 -7.955495 3 C py 44 -7.589062 2 C px
45 -6.509201 2 C py 159 -6.272540 6 C s
219 6.041839 8 N py 132 -5.847795 5 C py
Vector 97 Occ=0.000000D+00 E= 3.407465D-01
MO Center= 5.2D-01, -7.7D-01, -7.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.655793 3 C s 130 -22.823373 5 C s
132 -16.913647 5 C py 102 15.520435 4 C px
159 -12.008752 6 C s 217 11.780745 8 N s
101 8.276715 4 C s 103 -8.244570 4 C py
275 -8.199097 10 O s 246 -7.527821 9 O s
Vector 98 Occ=0.000000D+00 E= 3.428213D-01
MO Center= -1.5D+00, 1.4D-01, 4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 40.718404 4 C s 43 -33.357228 2 C s
72 30.693904 3 C s 45 -18.319366 2 C py
130 -18.156753 5 C s 159 -15.438839 6 C s
189 14.594048 7 C px 160 -13.190024 6 C px
14 12.724099 1 O s 188 -12.216019 7 C s
Vector 99 Occ=0.000000D+00 E= 3.475106D-01
MO Center= 1.4D+00, -8.9D-01, -3.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.759035 8 N s 101 12.218640 4 C s
43 -10.830898 2 C s 246 -8.827560 9 O s
218 8.423734 8 N px 160 -8.345668 6 C px
161 6.886128 6 C py 72 6.505854 3 C s
45 -6.215723 2 C py 159 -5.481774 6 C s
Vector 100 Occ=0.000000D+00 E= 3.543146D-01
MO Center= 2.7D-01, 2.2D-01, -5.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.002771 3 C s 130 -20.455020 5 C s
102 19.996604 4 C px 132 -17.075769 5 C py
217 -10.514610 8 N s 43 9.576243 2 C s
73 9.026854 3 C px 304 7.848525 11 O s
159 -7.065881 6 C s 246 4.886721 9 O s
Vector 101 Occ=0.000000D+00 E= 3.793282D-01
MO Center= 4.6D-01, -6.6D-01, -7.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 28.765488 8 N s 161 15.672243 6 C py
160 -15.509889 6 C px 275 -13.870963 10 O s
189 11.594085 7 C px 44 -11.172498 2 C px
131 10.410383 5 C px 246 -9.485660 9 O s
304 -9.024941 11 O s 72 8.419393 3 C s
Vector 102 Occ=0.000000D+00 E= 3.947267D-01
MO Center= -7.3D-01, 7.9D-01, 1.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 34.558884 3 C s 43 29.886844 2 C s
130 -28.544988 5 C s 73 26.450453 3 C px
102 24.915684 4 C px 101 -23.295733 4 C s
132 -17.015399 5 C py 103 -14.191920 4 C py
74 11.078651 3 C py 45 10.996034 2 C py
Vector 103 Occ=0.000000D+00 E= 4.172281D-01
MO Center= -3.4D-01, 1.3D+00, 6.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.468703 3 C s 101 17.525878 4 C s
217 14.567509 8 N s 43 -13.628835 2 C s
130 -11.833711 5 C s 132 -10.508938 5 C py
159 -8.343333 6 C s 45 -7.846597 2 C py
14 7.683443 1 O s 161 6.576430 6 C py
Vector 104 Occ=0.000000D+00 E= 4.317163D-01
MO Center= 1.0D-02, -3.5D-02, 2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 19.500640 8 N s 246 -16.501561 9 O s
160 -10.375683 6 C px 218 9.562492 8 N px
161 9.191945 6 C py 184 -9.233478 7 C s
101 -5.917235 4 C s 275 5.493599 10 O s
220 -5.435064 8 N pz 131 5.349086 5 C px
Vector 105 Occ=0.000000D+00 E= 4.430105D-01
MO Center= -7.6D-02, -5.0D-01, -1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 19.580882 10 O s 246 -14.235843 9 O s
218 10.829843 8 N px 132 8.972720 5 C py
220 -8.920867 8 N pz 217 -7.771799 8 N s
72 -7.529968 3 C s 219 6.893540 8 N py
102 -5.796982 4 C px 155 5.767293 6 C s
Vector 106 Occ=0.000000D+00 E= 4.472249D-01
MO Center= -1.4D-01, 2.6D-01, 3.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.331834 3 C s 130 -15.244375 5 C s
132 -13.261181 5 C py 275 -12.638374 10 O s
101 12.564581 4 C s 246 12.557454 9 O s
159 -9.818597 6 C s 218 -9.685702 8 N px
45 -8.761547 2 C py 102 8.639776 4 C px
Vector 107 Occ=0.000000D+00 E= 4.526252D-01
MO Center= -5.7D-01, 1.1D+00, 7.0D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.435845 3 C s 246 6.058245 9 O s
218 -5.307268 8 N px 44 5.070178 2 C px
68 -4.686328 3 C s 103 -4.315315 4 C py
190 4.297136 7 C py 160 3.850047 6 C px
130 -3.829372 5 C s 74 3.757117 3 C py
Vector 108 Occ=0.000000D+00 E= 4.639728D-01
MO Center= -6.6D-01, 8.2D-01, 2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.894800 2 C s 184 -7.854711 7 C s
275 -7.760016 10 O s 101 -6.873149 4 C s
74 6.474666 3 C py 246 6.288831 9 O s
304 -5.989501 11 O s 155 5.387540 6 C s
97 4.489916 4 C s 352 -4.310494 15 H s
Vector 109 Occ=0.000000D+00 E= 4.755024D-01
MO Center= 4.8D-01, 7.1D-01, -1.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.238636 4 C s 72 15.735435 3 C s
43 -14.109906 2 C s 132 -9.188699 5 C py
130 -9.120245 5 C s 45 -8.324286 2 C py
97 -6.869456 4 C s 159 -6.538871 6 C s
188 -5.741768 7 C s 74 -5.648016 3 C py
Vector 110 Occ=0.000000D+00 E= 4.823943D-01
MO Center= -5.2D-01, 1.6D+00, 1.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.072864 4 C s 72 4.167740 3 C s
43 -3.552170 2 C s 246 -3.359947 9 O s
160 -3.297850 6 C px 217 3.187019 8 N s
44 -2.920340 2 C px 189 2.894840 7 C px
130 -2.758998 5 C s 218 2.455164 8 N px
Vector 111 Occ=0.000000D+00 E= 4.974230D-01
MO Center= -9.3D-01, 3.2D-01, 8.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.177422 3 C s 130 -12.322433 5 C s
101 10.562715 4 C s 132 -10.601565 5 C py
155 -8.894751 6 C s 39 8.242982 2 C s
102 8.210161 4 C px 44 -7.669502 2 C px
14 -6.730319 1 O s 159 -6.539569 6 C s
Vector 112 Occ=0.000000D+00 E= 5.040274D-01
MO Center= -6.7D-01, 1.1D-01, 7.7D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.527632 4 C s 43 -4.005007 2 C s
217 -3.013576 8 N s 155 -2.909309 6 C s
275 2.755004 10 O s 362 2.676522 16 H s
73 -2.375219 3 C px 68 -2.304648 3 C s
97 2.188306 4 C s 184 2.051575 7 C s
Vector 113 Occ=0.000000D+00 E= 5.130564D-01
MO Center= 1.9D-01, 7.5D-01, 7.2D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.383568 3 C s 217 8.718330 8 N s
155 -8.460157 6 C s 101 8.033575 4 C s
132 -7.151907 5 C py 43 -6.663842 2 C s
161 6.570895 6 C py 126 -5.685514 5 C s
130 -5.680876 5 C s 97 5.610314 4 C s
Vector 114 Occ=0.000000D+00 E= 5.208351D-01
MO Center= -1.8D-01, 9.2D-01, 3.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.594503 8 N s 43 -2.645463 2 C s
160 -2.602840 6 C px 131 2.584890 5 C px
101 2.223994 4 C s 246 -2.141480 9 O s
102 -2.003688 4 C px 189 1.956920 7 C px
126 1.867008 5 C s 184 -1.687879 7 C s
Vector 115 Occ=0.000000D+00 E= 5.350595D-01
MO Center= 8.2D-01, 1.2D+00, -5.9D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -26.753144 4 C s 43 25.679120 2 C s
73 13.121936 3 C px 126 -13.044405 5 C s
45 11.181419 2 C py 102 11.017570 4 C px
74 10.282074 3 C py 155 9.084061 6 C s
39 7.514520 2 C s 304 6.622729 11 O s
Vector 116 Occ=0.000000D+00 E= 5.370851D-01
MO Center= -1.0D+00, 9.1D-01, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.396530 3 C s 130 -16.077577 5 C s
132 -12.888815 5 C py 102 11.707618 4 C px
68 7.963129 3 C s 126 -7.983808 5 C s
159 -7.901745 6 C s 73 7.147479 3 C px
39 -6.371005 2 C s 188 -5.256862 7 C s
Vector 117 Occ=0.000000D+00 E= 5.526388D-01
MO Center= -1.5D+00, 1.2D+00, 2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 45.597332 3 C s 130 -35.150850 5 C s
102 27.986229 4 C px 73 23.341245 3 C px
132 -22.105425 5 C py 43 21.077793 2 C s
159 -15.370576 6 C s 103 -11.993665 4 C py
101 -9.619287 4 C s 322 7.459957 12 H s
Vector 118 Occ=0.000000D+00 E= 5.601771D-01
MO Center= -8.1D-01, 9.8D-01, 9.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.771929 2 C s 102 5.588781 4 C px
101 -4.654833 4 C s 39 -3.666832 2 C s
45 2.813779 2 C py 343 -2.711711 14 H s
161 2.580621 6 C py 103 2.482069 4 C py
132 -2.470048 5 C py 14 2.363548 1 O s
Vector 119 Occ=0.000000D+00 E= 5.664311D-01
MO Center= -1.6D-01, 1.2D+00, -1.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.322688 2 C s 102 13.221915 4 C px
101 -12.137047 4 C s 73 6.980763 3 C px
39 -6.851028 2 C s 45 6.687419 2 C py
132 -6.226813 5 C py 72 5.994686 3 C s
130 -5.797195 5 C s 161 5.363073 6 C py
Vector 120 Occ=0.000000D+00 E= 5.789644D-01
MO Center= -2.5D-01, 1.1D+00, 1.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.968499 8 N s 101 -7.100136 4 C s
43 5.697977 2 C s 72 -4.664529 3 C s
155 -4.305709 6 C s 45 3.846298 2 C py
97 3.690712 4 C s 161 3.614660 6 C py
246 -3.179971 9 O s 103 3.078131 4 C py
Vector 121 Occ=0.000000D+00 E= 5.854323D-01
MO Center= -2.4D-01, 3.3D-01, 2.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.692509 8 N s 39 -5.767007 2 C s
161 5.688615 6 C py 101 -5.397382 4 C s
246 -4.675247 9 O s 68 4.227680 3 C s
43 3.728349 2 C s 213 -2.637104 8 N s
102 2.615765 4 C px 160 -2.488322 6 C px
Vector 122 Occ=0.000000D+00 E= 6.056879D-01
MO Center= -3.5D-01, 5.3D-01, 1.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.351752 4 C s 43 -25.017036 2 C s
73 -16.530339 3 C px 45 -12.043581 2 C py
103 8.648030 4 C py 184 -8.461274 7 C s
74 -7.517010 3 C py 102 -7.404367 4 C px
126 -7.140245 5 C s 97 6.888476 4 C s
Vector 123 Occ=0.000000D+00 E= 6.088290D-01
MO Center= -5.1D-01, 1.3D+00, 1.9D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.917139 3 C s 74 7.689536 3 C py
39 -5.537443 2 C s 190 5.119555 7 C py
332 -4.877281 13 H s 132 4.360937 5 C py
72 -4.256993 3 C s 130 3.892577 5 C s
333 -3.733678 13 H s 101 -3.617332 4 C s
Vector 124 Occ=0.000000D+00 E= 6.205190D-01
MO Center= -5.7D-01, 9.7D-01, 1.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -10.125196 3 C s 43 10.052098 2 C s
101 -9.466231 4 C s 45 8.669831 2 C py
73 6.865772 3 C px 155 -6.636987 6 C s
97 6.207091 4 C s 190 -6.199698 7 C py
217 5.928582 8 N s 74 -5.334587 3 C py
Vector 125 Occ=0.000000D+00 E= 6.323058D-01
MO Center= -2.0D-01, 1.1D+00, -4.7D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.698240 2 C s 97 16.558592 4 C s
101 -14.685063 4 C s 102 13.903148 4 C px
39 -10.520527 2 C s 73 10.495996 3 C px
132 -9.496263 5 C py 126 -8.655437 5 C s
130 -7.730949 5 C s 72 7.688927 3 C s
Vector 126 Occ=0.000000D+00 E= 6.377307D-01
MO Center= -6.6D-01, 8.8D-01, 6.2D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.907516 2 C s 217 6.338383 8 N s
126 5.472249 5 C s 155 -5.465604 6 C s
246 -4.613036 9 O s 304 -2.526569 11 O s
218 2.482163 8 N px 219 2.222479 8 N py
14 -2.084258 1 O s 101 -2.041593 4 C s
Vector 127 Occ=0.000000D+00 E= 6.425013D-01
MO Center= -6.2D-01, 1.3D+00, 7.3D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.958778 2 C s 72 16.122244 3 C s
102 15.693103 4 C px 101 -13.728885 4 C s
130 -11.957693 5 C s 126 11.653890 5 C s
155 -10.165824 6 C s 74 9.648121 3 C py
39 8.884954 2 C s 73 8.176889 3 C px
Vector 128 Occ=0.000000D+00 E= 6.540917D-01
MO Center= -6.4D-01, 6.2D-01, -1.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.366181 3 C s 130 -7.687090 5 C s
68 -7.199923 3 C s 43 5.691953 2 C s
101 -5.658697 4 C s 213 -5.547320 8 N s
102 5.096732 4 C px 39 -5.031362 2 C s
73 4.931704 3 C px 103 -4.830532 4 C py
Vector 129 Occ=0.000000D+00 E= 6.569842D-01
MO Center= -3.2D-01, 1.0D+00, 1.0D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.352290 2 C s 103 8.080546 4 C py
72 -6.817239 3 C s 190 -6.385479 7 C py
130 6.332210 5 C s 45 5.928971 2 C py
161 5.803006 6 C py 43 5.538694 2 C s
155 5.422065 6 C s 126 5.247404 5 C s
Vector 130 Occ=0.000000D+00 E= 6.755182D-01
MO Center= -4.0D-01, 1.8D-01, 1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.481941 3 C s 155 -7.729262 6 C s
217 7.581571 8 N s 130 -5.903526 5 C s
132 -5.598169 5 C py 102 4.374430 4 C px
39 4.321291 2 C s 161 3.961815 6 C py
97 3.682332 4 C s 275 -3.592959 10 O s
Vector 131 Occ=0.000000D+00 E= 6.887302D-01
MO Center= 1.0D+00, -6.8D-01, 2.4D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 10.015860 8 N s 217 -5.122205 8 N s
101 4.051986 4 C s 39 3.832132 2 C s
68 -3.654104 3 C s 161 -3.591888 6 C py
209 -3.087559 8 N s 184 -3.070478 7 C s
155 2.891631 6 C s 72 2.755129 3 C s
Vector 132 Occ=0.000000D+00 E= 6.979079D-01
MO Center= 7.1D-02, 7.2D-01, 2.6D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.824931 5 C s 68 11.692132 3 C s
72 -11.501805 3 C s 43 -10.550582 2 C s
97 -10.590180 4 C s 101 9.656862 4 C s
130 8.529886 5 C s 103 7.646070 4 C py
184 -7.584548 7 C s 102 -7.503733 4 C px
Vector 133 Occ=0.000000D+00 E= 7.164198D-01
MO Center= -4.6D-01, 5.2D-01, 1.9D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -14.185078 7 C s 39 13.781157 2 C s
155 12.208986 6 C s 130 6.777808 5 C s
72 -6.272572 3 C s 97 6.042914 4 C s
68 -5.418345 3 C s 126 -4.692482 5 C s
217 -4.252123 8 N s 102 -4.057793 4 C px
Vector 134 Occ=0.000000D+00 E= 7.213127D-01
MO Center= 1.7D-01, 2.9D-01, -1.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.631427 4 C s 43 -7.657638 2 C s
97 -5.150690 4 C s 126 4.710407 5 C s
213 4.576165 8 N s 73 -4.129765 3 C px
45 -3.693056 2 C py 74 -2.812618 3 C py
102 -2.562105 4 C px 275 -2.147849 10 O s
Vector 135 Occ=0.000000D+00 E= 7.431725D-01
MO Center= -5.4D-01, 6.0D-01, 4.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -1.819499 7 C s 155 1.655139 6 C s
158 1.445511 6 C pz 187 -1.291878 7 C pz
217 1.022086 8 N s 71 -0.983592 3 C pz
100 0.967050 4 C pz 246 -0.913511 9 O s
129 -0.854610 5 C pz 213 -0.821880 8 N s
Vector 136 Occ=0.000000D+00 E= 7.558891D-01
MO Center= -8.2D-01, 3.7D-01, 2.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.505418 4 C s 184 -9.470415 7 C s
39 8.072114 2 C s 155 7.980105 6 C s
43 -7.810790 2 C s 72 6.798143 3 C s
68 -5.005572 3 C s 45 -4.599843 2 C py
156 -4.076396 6 C px 159 -4.010467 6 C s
Vector 137 Occ=0.000000D+00 E= 7.708892D-01
MO Center= -8.0D-01, 7.1D-01, 1.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -5.562777 7 C s 39 5.328974 2 C s
72 4.712566 3 C s 155 4.121021 6 C s
156 -3.211323 6 C px 126 -3.185783 5 C s
130 -3.167392 5 C s 97 3.128766 4 C s
217 -2.557391 8 N s 132 -2.543002 5 C py
Vector 138 Occ=0.000000D+00 E= 7.929258D-01
MO Center= 1.4D-01, 6.0D-01, 4.6D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.502360 3 C s 41 6.928915 2 C py
217 -6.012070 8 N s 101 5.717032 4 C s
213 5.555361 8 N s 68 -5.365201 3 C s
132 -5.198087 5 C py 128 -5.037918 5 C py
126 -4.925486 5 C s 156 -4.358012 6 C px
Vector 139 Occ=0.000000D+00 E= 7.970471D-01
MO Center= 5.9D-01, -1.1D+00, -1.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 5.047946 8 N px 246 -4.723887 9 O s
160 -4.223252 6 C px 155 -4.121910 6 C s
217 3.808031 8 N s 189 3.734099 7 C px
132 3.378584 5 C py 219 3.225105 8 N py
102 -3.084808 4 C px 103 -2.766932 4 C py
Vector 140 Occ=0.000000D+00 E= 8.025738D-01
MO Center= -6.7D-01, 9.6D-01, 3.9D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 13.203202 2 C py 184 9.444799 7 C s
69 8.311807 3 C px 157 -7.162063 6 C py
68 -6.950875 3 C s 128 -6.977215 5 C py
185 -6.882134 7 C px 98 5.368218 4 C px
43 -5.085925 2 C s 72 -4.948369 3 C s
Vector 141 Occ=0.000000D+00 E= 8.161826D-01
MO Center= 3.6D-01, 6.7D-01, -1.1D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.104077 3 C s 130 -11.195858 5 C s
102 9.635991 4 C px 132 -8.941734 5 C py
68 -7.361184 3 C s 155 7.023085 6 C s
126 6.732903 5 C s 98 -5.732531 4 C px
159 -5.460313 6 C s 217 -4.861485 8 N s
Vector 142 Occ=0.000000D+00 E= 8.261989D-01
MO Center= -8.7D-02, -2.4D-02, 2.2D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 9.912073 8 N s 126 -8.015491 5 C s
157 7.830917 6 C py 41 -5.226478 2 C py
184 -5.078782 7 C s 39 4.667529 2 C s
217 -4.570361 8 N s 215 3.808373 8 N py
132 -3.532366 5 C py 186 -3.527436 7 C py
Vector 143 Occ=0.000000D+00 E= 8.583080D-01
MO Center= 5.0D-01, 5.1D-01, -1.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 8.529477 5 C py 156 7.933461 6 C px
97 -7.321952 4 C s 184 6.792832 7 C s
72 5.896544 3 C s 213 -5.673211 8 N s
304 5.606809 11 O s 127 -4.927388 5 C px
130 -4.583872 5 C s 98 -4.543446 4 C px
Vector 144 Occ=0.000000D+00 E= 8.658136D-01
MO Center= 4.1D-01, -3.8D-01, -6.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.812558 7 C s 156 10.962088 6 C px
72 -9.020662 3 C s 128 8.146612 5 C py
101 -7.572917 4 C s 217 -6.797908 8 N s
126 -5.717852 5 C s 97 -5.629275 4 C s
185 5.591010 7 C px 130 5.309892 5 C s
Vector 145 Occ=0.000000D+00 E= 8.800375D-01
MO Center= -8.8D-01, 4.4D-01, 1.1D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.969818 3 C s 130 -9.834894 5 C s
132 -7.463385 5 C py 189 7.091033 7 C px
155 -6.947034 6 C s 73 6.365945 3 C px
160 -6.091836 6 C px 44 -5.644073 2 C px
102 5.515354 4 C px 126 5.075557 5 C s
Vector 146 Occ=0.000000D+00 E= 9.119373D-01
MO Center= -2.9D-01, 4.4D-01, 1.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.472354 3 C s 130 -8.492762 5 C s
97 -6.780752 4 C s 102 6.794173 4 C px
156 6.508200 6 C px 304 6.473500 11 O s
128 6.422549 5 C py 132 -6.139579 5 C py
73 5.989823 3 C px 99 5.527889 4 C py
Vector 147 Occ=0.000000D+00 E= 9.193699D-01
MO Center= -3.9D-01, 7.0D-01, 9.2D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.744354 4 C s 72 15.423835 3 C s
43 -12.234130 2 C s 130 -10.694485 5 C s
40 8.354972 2 C px 132 -7.776741 5 C py
14 7.736201 1 O s 159 -7.760134 6 C s
45 -7.363985 2 C py 188 -6.302674 7 C s
Vector 148 Occ=0.000000D+00 E= 9.359742D-01
MO Center= 2.9D-01, -7.6D-02, 7.6D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.237686 3 C s 155 -6.693685 6 C s
130 -6.106584 5 C s 132 -5.528895 5 C py
184 5.371622 7 C s 102 5.125854 4 C px
304 4.117667 11 O s 128 -3.817624 5 C py
214 -3.808158 8 N px 246 2.890665 9 O s
Vector 149 Occ=0.000000D+00 E= 9.504470D-01
MO Center= -6.9D-01, 6.0D-01, 4.5D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.589940 2 C s 101 -9.892279 4 C s
73 6.442924 3 C px 45 5.999439 2 C py
184 5.401004 7 C s 102 4.803813 4 C px
213 4.805953 8 N s 14 -4.371172 1 O s
40 -3.842956 2 C px 39 -3.073565 2 C s
Vector 150 Occ=0.000000D+00 E= 9.771772D-01
MO Center= -9.6D-02, 4.6D-01, 6.8D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.600403 8 N s 157 5.212248 6 C py
43 4.262540 2 C s 101 -3.965431 4 C s
68 3.323207 3 C s 304 -3.091723 11 O s
14 -2.576548 1 O s 70 -2.551702 3 C py
73 2.486239 3 C px 127 2.487071 5 C px
Vector 151 Occ=0.000000D+00 E= 9.842012D-01
MO Center= 1.0D+00, -1.7D+00, -2.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.896454 3 C s 130 -7.564561 5 C s
132 -5.699441 5 C py 246 -5.069454 9 O s
101 4.853704 4 C s 102 4.625830 4 C px
275 -4.213577 10 O s 215 -4.120744 8 N py
157 -3.966452 6 C py 159 -3.865621 6 C s
Vector 152 Occ=0.000000D+00 E= 1.008046D+00
MO Center= 3.6D-01, -7.9D-01, -8.3D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.964697 3 C s 130 -13.577819 5 C s
132 -9.914869 5 C py 101 8.513386 4 C s
159 -7.563233 6 C s 102 7.091547 4 C px
97 -6.343158 4 C s 188 -5.364892 7 C s
45 -4.487530 2 C py 155 -4.376618 6 C s
Vector 153 Occ=0.000000D+00 E= 1.018045D+00
MO Center= 1.1D+00, 2.1D-01, -3.1D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.032698 6 C s 72 -7.994536 3 C s
130 6.896867 5 C s 304 -6.906423 11 O s
102 -6.733298 4 C px 43 -5.534743 2 C s
126 -5.318068 5 C s 73 -5.072388 3 C px
68 -4.824332 3 C s 131 4.821716 5 C px
Vector 154 Occ=0.000000D+00 E= 1.023577D+00
MO Center= 6.4D-02, 5.4D-03, -4.7D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.386746 3 C s 130 -10.054733 5 C s
132 -9.023458 5 C py 157 6.717532 6 C py
213 6.673119 8 N s 159 -6.425533 6 C s
101 6.343892 4 C s 217 6.351501 8 N s
102 6.057438 4 C px 275 -4.712859 10 O s
Vector 155 Occ=0.000000D+00 E= 1.026036D+00
MO Center= -2.5D+00, 4.2D-01, 3.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.481266 3 C s 14 -7.752460 1 O s
97 -6.929655 4 C s 44 -6.629230 2 C px
130 -5.456446 5 C s 101 4.323421 4 C s
68 3.833411 3 C s 103 -3.830172 4 C py
132 -3.346962 5 C py 155 3.335523 6 C s
Vector 156 Occ=0.000000D+00 E= 1.036691D+00
MO Center= 2.1D-01, -6.2D-01, -1.6D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.714745 5 C s 101 13.330058 4 C s
72 13.104146 3 C s 155 -10.451238 6 C s
43 -9.374943 2 C s 130 -8.100897 5 C s
45 -6.858110 2 C py 184 -6.681044 7 C s
132 -5.970639 5 C py 128 -5.729987 5 C py
Vector 157 Occ=0.000000D+00 E= 1.041263D+00
MO Center= -1.0D-01, -6.6D-01, 8.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 20.074211 3 C s 97 -17.903883 4 C s
39 -15.407042 2 C s 155 -14.104538 6 C s
72 -12.295646 3 C s 184 11.648148 7 C s
126 11.553734 5 C s 217 -8.640578 8 N s
130 8.571351 5 C s 70 -7.951226 3 C py
Vector 158 Occ=0.000000D+00 E= 1.046738D+00
MO Center= 1.2D+00, -1.5D-01, -2.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.099150 4 C s 72 8.397810 3 C s
43 -7.380264 2 C s 155 7.217206 6 C s
131 5.257458 5 C px 246 -5.169472 9 O s
130 -5.113197 5 C s 159 -4.733458 6 C s
160 -4.687619 6 C px 45 -4.428596 2 C py
Vector 159 Occ=0.000000D+00 E= 1.049820D+00
MO Center= 2.8D-01, -4.4D-01, -7.0D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.089387 2 C s 184 -5.119608 7 C s
246 4.884534 9 O s 275 -4.057762 10 O s
72 -3.976499 3 C s 157 -3.479008 6 C py
43 -3.022395 2 C s 126 2.988161 5 C s
130 2.987931 5 C s 73 -2.855014 3 C px
Vector 160 Occ=0.000000D+00 E= 1.063977D+00
MO Center= -2.1D-01, -1.2D-01, 1.7D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.619056 4 C s 155 -4.529119 6 C s
72 4.007908 3 C s 126 3.996363 5 C s
157 -3.836737 6 C py 45 -3.333922 2 C py
43 -3.288105 2 C s 128 -2.937017 5 C py
97 2.551954 4 C s 39 2.432697 2 C s
Vector 161 Occ=0.000000D+00 E= 1.073883D+00
MO Center= -7.4D-01, 3.9D-01, 2.9D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 22.808649 2 C s 68 -21.453269 3 C s
97 21.237184 4 C s 126 -20.930696 5 C s
184 -19.355571 7 C s 155 14.425360 6 C s
99 -8.921170 4 C py 70 8.802542 3 C py
186 -8.185411 7 C py 40 7.635542 2 C px
Vector 162 Occ=0.000000D+00 E= 1.078692D+00
MO Center= 2.7D-01, 3.5D-02, -1.7D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -16.049543 6 C s 126 15.917282 5 C s
157 -7.938662 6 C py 184 6.839678 7 C s
128 -6.134080 5 C py 39 -5.781879 2 C s
68 5.041139 3 C s 72 4.778523 3 C s
127 -4.217181 5 C px 186 4.169325 7 C py
Vector 163 Occ=0.000000D+00 E= 1.085412D+00
MO Center= -2.2D-01, 2.9D-01, -3.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.393756 5 C s 39 -11.886630 2 C s
97 -11.128340 4 C s 155 -10.294217 6 C s
68 8.500398 3 C s 184 8.283359 7 C s
157 -8.078303 6 C py 275 6.952005 10 O s
127 -6.005661 5 C px 246 -5.811160 9 O s
Vector 164 Occ=0.000000D+00 E= 1.095440D+00
MO Center= -1.7D-01, -1.6D-01, 1.1D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.015487 3 C s 39 -10.637434 2 C s
97 -8.241812 4 C s 130 -8.065858 5 C s
132 -5.683181 5 C py 126 5.633001 5 C s
101 5.603993 4 C s 186 5.228362 7 C py
157 -4.545175 6 C py 184 4.134834 7 C s
Vector 165 Occ=0.000000D+00 E= 1.110772D+00
MO Center= 9.4D-02, -1.4D-03, 1.6D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.032000 8 N s 184 -9.940408 7 C s
126 -9.853143 5 C s 155 8.150114 6 C s
246 -6.594722 9 O s 157 6.484966 6 C py
161 5.226557 6 C py 186 -4.337614 7 C py
275 -3.965452 10 O s 43 -3.587302 2 C s
Vector 166 Occ=0.000000D+00 E= 1.122947D+00
MO Center= 4.6D-01, 7.3D-01, -1.8D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.301636 4 C s 217 -5.839248 8 N s
43 -5.738924 2 C s 155 5.721279 6 C s
39 5.538658 2 C s 97 -5.370295 4 C s
126 -4.919171 5 C s 10 -4.774882 1 O s
68 -4.286133 3 C s 128 4.256447 5 C py
Vector 167 Occ=0.000000D+00 E= 1.127292D+00
MO Center= -2.4D-01, 6.1D-02, 6.3D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 23.100155 7 C s 217 -11.691475 8 N s
155 -9.259928 6 C s 156 8.996457 6 C px
39 -8.859685 2 C s 68 7.710029 3 C s
186 6.443970 7 C py 97 -6.377438 4 C s
246 6.291742 9 O s 185 5.198850 7 C px
Vector 168 Occ=0.000000D+00 E= 1.135609D+00
MO Center= -5.4D-01, 5.9D-02, 1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.362246 4 C s 43 -15.254647 2 C s
184 13.076459 7 C s 72 12.153612 3 C s
45 -8.614875 2 C py 126 8.601733 5 C s
155 -8.567091 6 C s 217 8.232259 8 N s
130 -7.790902 5 C s 186 7.653535 7 C py
Vector 169 Occ=0.000000D+00 E= 1.151434D+00
MO Center= -1.8D-01, -1.9D-02, -1.2D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 19.482120 4 C s 184 -16.551528 7 C s
155 12.404865 6 C s 68 -9.022661 3 C s
185 -7.800290 7 C px 127 7.453540 5 C px
99 -7.095264 4 C py 275 5.577750 10 O s
156 -5.488940 6 C px 40 5.260185 2 C px
Vector 170 Occ=0.000000D+00 E= 1.161939D+00
MO Center= -1.9D-01, 5.8D-01, 6.0D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.644101 2 C s 184 -7.094141 7 C s
246 7.021717 9 O s 126 -6.795493 5 C s
43 -6.312802 2 C s 73 -5.890651 3 C px
72 -5.860560 3 C s 130 5.738477 5 C s
102 -5.406585 4 C px 101 5.116297 4 C s
Vector 171 Occ=0.000000D+00 E= 1.168032D+00
MO Center= -3.8D-01, 1.7D-01, 1.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.420217 7 C s 68 10.197643 3 C s
97 -7.689536 4 C s 155 -6.957571 6 C s
40 -4.896773 2 C px 39 -4.765353 2 C s
186 4.644281 7 C py 246 4.370363 9 O s
101 4.325837 4 C s 70 -4.202462 3 C py
Vector 172 Occ=0.000000D+00 E= 1.187668D+00
MO Center= -8.8D-01, 5.4D-01, 6.3D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 19.824379 3 C s 40 -13.293970 2 C px
97 -13.251127 4 C s 184 10.971810 7 C s
10 -9.239945 1 O s 70 -9.025611 3 C py
101 7.842172 4 C s 126 7.617320 5 C s
44 -6.864491 2 C px 39 -6.495096 2 C s
Vector 173 Occ=0.000000D+00 E= 1.202833D+00
MO Center= 4.0D-01, -5.6D-01, -4.7D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 16.243587 10 O s 72 -12.232546 3 C s
246 -9.676904 9 O s 217 -8.540361 8 N s
132 8.441645 5 C py 218 7.700959 8 N px
130 7.586213 5 C s 271 -6.771145 10 O s
219 6.279925 8 N py 102 -5.755011 4 C px
Vector 174 Occ=0.000000D+00 E= 1.203730D+00
MO Center= -9.3D-02, 6.4D-01, -2.9D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.271231 3 C s 155 -11.703428 6 C s
97 -9.820496 4 C s 127 -8.097322 5 C px
98 6.871699 4 C px 157 -6.416688 6 C py
300 5.813821 11 O s 72 -5.342666 3 C s
10 4.743762 1 O s 128 -4.637195 5 C py
Vector 175 Occ=0.000000D+00 E= 1.212441D+00
MO Center= -2.6D-01, 2.1D-01, -3.7D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.925667 5 C s 275 7.618903 10 O s
184 -6.542602 7 C s 72 -5.784592 3 C s
246 -5.734787 9 O s 155 5.647788 6 C s
132 4.397756 5 C py 101 -3.940799 4 C s
156 -3.921709 6 C px 41 -3.901186 2 C py
Vector 176 Occ=0.000000D+00 E= 1.218729D+00
MO Center= 1.0D+00, -1.1D+00, -1.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.893764 5 C s 246 12.276641 9 O s
218 -8.191704 8 N px 217 -7.411053 8 N s
39 -6.511972 2 C s 157 -6.474860 6 C py
156 -6.139423 6 C px 275 -6.131613 10 O s
242 -6.008273 9 O s 220 5.134942 8 N pz
Vector 177 Occ=0.000000D+00 E= 1.223919D+00
MO Center= 4.3D-01, 5.6D-02, -6.5D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.295994 8 N s 39 -7.262342 2 C s
246 -7.293936 9 O s 101 -6.590329 4 C s
213 -6.516217 8 N s 242 6.374922 9 O s
43 4.557844 2 C s 161 4.562093 6 C py
271 4.412520 10 O s 97 4.009273 4 C s
Vector 178 Occ=0.000000D+00 E= 1.246978D+00
MO Center= -6.2D-01, 8.5D-01, 8.4D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 20.027116 2 C s 126 -16.781177 5 C s
184 -16.802070 7 C s 68 -16.550353 3 C s
155 13.758965 6 C s 40 11.493838 2 C px
127 9.774373 5 C px 70 8.352228 3 C py
97 8.387198 4 C s 157 8.175014 6 C py
Vector 179 Occ=0.000000D+00 E= 1.258080D+00
MO Center= 2.9D-01, -3.1D-01, -7.8D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.699170 7 C s 72 -9.969653 3 C s
275 9.098218 10 O s 271 -8.510280 10 O s
132 7.016917 5 C py 242 6.518947 9 O s
101 -5.662759 4 C s 217 -5.615361 8 N s
130 5.396936 5 C s 155 -5.213063 6 C s
Vector 180 Occ=0.000000D+00 E= 1.275087D+00
MO Center= 1.6D-01, 1.9D-01, 1.3D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.733660 2 C s 97 13.923107 4 C s
99 -9.712800 4 C py 126 -9.470780 5 C s
128 -8.528872 5 C py 68 -7.457463 3 C s
70 6.999493 3 C py 127 6.810042 5 C px
186 -5.517802 7 C py 184 -5.175769 7 C s
Vector 181 Occ=0.000000D+00 E= 1.283153D+00
MO Center= -7.1D-02, 8.4D-01, 4.0D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 21.878993 3 C s 155 -21.091686 6 C s
97 -16.746131 4 C s 39 -14.939172 2 C s
43 -13.736293 2 C s 127 -13.104863 5 C px
101 12.307989 4 C s 184 11.501427 7 C s
98 10.313672 4 C px 126 9.735102 5 C s
Vector 182 Occ=0.000000D+00 E= 1.293981D+00
MO Center= -4.3D-01, 2.1D-01, 6.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 13.002674 4 C s 69 -7.855897 3 C px
39 -7.730893 2 C s 101 -6.717819 4 C s
43 6.395259 2 C s 98 -5.033187 4 C px
102 4.668539 4 C px 157 -4.619569 6 C py
41 -4.495691 2 C py 10 4.472430 1 O s
Vector 183 Occ=0.000000D+00 E= 1.308882D+00
MO Center= -7.3D-01, 5.3D-01, 8.8D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 13.866917 6 C s 184 13.789301 7 C s
72 -11.560677 3 C s 217 -9.306910 8 N s
39 -8.987481 2 C s 41 8.836749 2 C py
130 7.440472 5 C s 126 -6.400412 5 C s
132 6.333992 5 C py 102 -6.045185 4 C px
Vector 184 Occ=0.000000D+00 E= 1.324961D+00
MO Center= -5.3D-01, 2.9D-01, 7.7D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 18.420079 3 C s 97 -16.122250 4 C s
39 -13.160826 2 C s 126 10.832059 5 C s
127 -7.067955 5 C px 98 6.477280 4 C px
40 -6.294609 2 C px 69 6.091033 3 C px
70 -5.381344 3 C py 10 -5.352714 1 O s
Vector 185 Occ=0.000000D+00 E= 1.336117D+00
MO Center= -3.6D-02, 3.2D-01, 6.8D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.061833 6 C s 97 -13.097839 4 C s
68 12.983928 3 C s 184 -11.979549 7 C s
98 6.678299 4 C px 156 -5.846396 6 C px
69 5.131553 3 C px 217 -5.155971 8 N s
185 -4.618912 7 C px 72 -4.333693 3 C s
Vector 186 Occ=0.000000D+00 E= 1.357940D+00
MO Center= -4.8D-01, 6.8D-01, 2.5D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -17.432749 7 C s 155 16.926736 6 C s
39 10.626199 2 C s 156 -7.371605 6 C px
40 6.886557 2 C px 126 -6.783148 5 C s
186 -6.573793 7 C py 185 -6.300407 7 C px
127 6.262672 5 C px 10 5.521730 1 O s
Vector 187 Occ=0.000000D+00 E= 1.371023D+00
MO Center= 1.9D-02, 1.1D+00, 8.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 19.613517 7 C s 156 9.810053 6 C px
155 -7.839562 6 C s 127 -7.569229 5 C px
97 -7.501977 4 C s 101 -6.307959 4 C s
300 6.053717 11 O s 39 -6.008142 2 C s
185 5.936044 7 C px 40 -5.343879 2 C px
Vector 188 Occ=0.000000D+00 E= 1.388083D+00
MO Center= -4.3D-01, 1.5D+00, 7.7D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.217587 5 C s 155 -10.203443 6 C s
68 -9.520768 3 C s 97 -5.676372 4 C s
74 -4.789000 3 C py 157 -4.282035 6 C py
99 3.795249 4 C py 98 -3.654853 4 C px
332 3.525283 13 H s 127 -3.314629 5 C px
Vector 189 Occ=0.000000D+00 E= 1.397193D+00
MO Center= -4.9D-01, 8.1D-01, 5.0D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 13.164390 5 C py 156 12.732629 6 C px
185 10.284381 7 C px 41 -9.688732 2 C py
99 8.325914 4 C py 70 -8.087173 3 C py
39 -6.802428 2 C s 98 -6.812937 4 C px
69 -6.085035 3 C px 97 -5.972406 4 C s
Vector 190 Occ=0.000000D+00 E= 1.404297D+00
MO Center= -2.8D-02, 5.2D-01, -6.7D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 27.893285 5 C s 97 -16.283082 4 C s
155 -16.095445 6 C s 39 12.729729 2 C s
127 -11.761886 5 C px 300 8.296640 11 O s
157 -7.692897 6 C py 72 7.321126 3 C s
101 6.007108 4 C s 99 5.726782 4 C py
Vector 191 Occ=0.000000D+00 E= 1.413783D+00
MO Center= -2.7D-01, 7.5D-01, -8.8D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.122711 2 C s 97 -7.411589 4 C s
157 -6.015575 6 C py 41 5.592809 2 C py
69 5.348080 3 C px 127 -5.372294 5 C px
126 5.129997 5 C s 128 -5.018971 5 C py
98 4.895179 4 C px 185 -4.751207 7 C px
Vector 192 Occ=0.000000D+00 E= 1.422907D+00
MO Center= -9.9D-02, 6.1D-01, 7.1D-03, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.173566 2 C s 155 12.614413 6 C s
184 -10.925685 7 C s 68 -9.192299 3 C s
40 7.720819 2 C px 72 -7.533014 3 C s
130 7.288143 5 C s 10 6.379906 1 O s
43 -6.122296 2 C s 102 -6.007610 4 C px
Vector 193 Occ=0.000000D+00 E= 1.437496D+00
MO Center= -6.8D-01, 3.3D-01, 1.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 14.293422 3 C s 41 -8.245552 2 C py
97 -7.769050 4 C s 185 6.660891 7 C px
70 -5.176766 3 C py 10 -4.752511 1 O s
40 -4.292059 2 C px 157 4.107054 6 C py
184 -3.608445 7 C s 39 -3.587674 2 C s
Vector 194 Occ=0.000000D+00 E= 1.457732D+00
MO Center= 7.7D-02, 4.4D-01, 3.0D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -23.954760 7 C s 68 -23.800709 3 C s
97 22.899322 4 C s 39 22.763658 2 C s
126 -19.038973 5 C s 155 19.030888 6 C s
72 8.058634 3 C s 40 6.544387 2 C px
70 5.724091 3 C py 69 -5.133417 3 C px
Vector 195 Occ=0.000000D+00 E= 1.460363D+00
MO Center= -4.3D-01, 9.5D-02, 8.8D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 26.171431 6 C s 184 -22.540718 7 C s
39 21.514495 2 C s 126 -19.620493 5 C s
97 15.324055 4 C s 68 -13.566503 3 C s
186 -9.297438 7 C py 157 8.831810 6 C py
72 7.901913 3 C s 127 7.534485 5 C px
Vector 196 Occ=0.000000D+00 E= 1.482747D+00
MO Center= -5.3D-01, 8.5D-01, 1.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 21.165216 7 C s 43 17.898820 2 C s
155 -16.708530 6 C s 101 -16.350195 4 C s
68 15.199089 3 C s 97 -14.097933 4 C s
102 14.091048 4 C px 126 14.134480 5 C s
73 12.335037 3 C px 156 11.628077 6 C px
Vector 197 Occ=0.000000D+00 E= 1.502871D+00
MO Center= 6.0D-01, 1.2D+00, -9.0D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 20.540403 4 C s 68 -14.272911 3 C s
126 -12.476141 5 C s 39 11.882467 2 C s
155 10.594998 6 C s 184 -10.099401 7 C s
127 5.542616 5 C px 132 -4.719113 5 C py
157 4.433120 6 C py 156 -3.864433 6 C px
Vector 198 Occ=0.000000D+00 E= 1.517935D+00
MO Center= 4.0D-02, 6.2D-03, -7.4D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 8.368178 6 C py 126 -7.537639 5 C s
213 6.636769 8 N s 41 -5.141431 2 C py
97 -4.774742 4 C s 68 4.633382 3 C s
127 4.324364 5 C px 185 4.277448 7 C px
70 -3.905136 3 C py 39 -3.876267 2 C s
Vector 199 Occ=0.000000D+00 E= 1.541542D+00
MO Center= -2.8D-01, 2.1D-01, 8.2D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.117055 5 C s 97 -10.052173 4 C s
68 9.798518 3 C s 43 -8.670685 2 C s
73 -7.126875 3 C px 155 -6.572030 6 C s
102 -6.469802 4 C px 213 -6.491806 8 N s
39 -5.478811 2 C s 101 5.473185 4 C s
Vector 200 Occ=0.000000D+00 E= 1.559888D+00
MO Center= -1.9D-03, -3.5D-01, -3.4D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.773477 6 C s 213 10.798286 8 N s
126 -10.235312 5 C s 97 9.258844 4 C s
157 8.711328 6 C py 184 -8.753767 7 C s
127 8.059696 5 C px 156 -6.930541 6 C px
72 -6.368313 3 C s 39 5.320555 2 C s
Vector 201 Occ=0.000000D+00 E= 1.612322D+00
MO Center= 2.6D-01, -5.8D-01, -3.4D-04, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -5.209643 4 C s 43 4.873814 2 C s
73 3.853276 3 C px 186 -3.330393 7 C py
41 -3.125472 2 C py 156 3.041664 6 C px
128 2.771902 5 C py 157 2.724588 6 C py
185 2.663644 7 C px 45 2.456951 2 C py
Vector 202 Occ=0.000000D+00 E= 1.637399D+00
MO Center= 2.4D-01, -4.6D-01, 6.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.857159 7 C s 39 -4.009450 2 C s
43 3.936375 2 C s 72 3.855228 3 C s
73 3.448741 3 C px 102 3.054033 4 C px
190 -2.970766 7 C py 101 -2.918822 4 C s
155 -2.878902 6 C s 215 2.884664 8 N py
Vector 203 Occ=0.000000D+00 E= 1.659892D+00
MO Center= -6.0D-01, 2.4D-01, 6.2D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.538497 4 C s 157 6.067835 6 C py
126 -5.246485 5 C s 68 -4.935636 3 C s
184 -4.949300 7 C s 213 4.824581 8 N s
72 4.499856 3 C s 102 4.497072 4 C px
69 -4.144556 3 C px 127 3.849008 5 C px
Vector 204 Occ=0.000000D+00 E= 1.702880D+00
MO Center= 1.0D+00, -3.9D-01, -1.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.183940 3 C s 157 5.631101 6 C py
213 5.311359 8 N s 215 5.084067 8 N py
155 -4.663504 6 C s 97 -4.619853 4 C s
214 -4.014768 8 N px 39 -3.828922 2 C s
40 -3.258046 2 C px 184 2.392703 7 C s
Vector 205 Occ=0.000000D+00 E= 1.723369D+00
MO Center= 9.9D-01, -1.7D+00, -1.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.158752 7 C s 156 6.442174 6 C px
214 -4.842377 8 N px 271 -4.081397 10 O s
242 3.998049 9 O s 126 -3.722305 5 C s
39 -3.331994 2 C s 215 -3.236775 8 N py
216 3.054361 8 N pz 185 2.749045 7 C px
Vector 206 Occ=0.000000D+00 E= 1.756302D+00
MO Center= -4.0D-01, 3.7D-02, 2.6D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 4.498646 6 C py 184 -4.473361 7 C s
126 -3.720765 5 C s 217 3.600314 8 N s
155 3.313891 6 C s 72 3.154866 3 C s
156 -3.162298 6 C px 101 2.995769 4 C s
127 2.973041 5 C px 215 2.621027 8 N py
Vector 207 Occ=0.000000D+00 E= 1.763575D+00
MO Center= -6.7D-01, 5.6D-01, 1.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.708306 6 C s 97 2.677613 4 C s
68 -1.937832 3 C s 126 -1.926859 5 C s
127 1.498434 5 C px 28 -1.325897 1 O dyz
184 -1.274692 7 C s 217 1.205998 8 N s
215 -1.195364 8 N py 185 -1.131722 7 C px
Vector 208 Occ=0.000000D+00 E= 1.793286D+00
MO Center= 5.2D-01, -6.9D-01, -9.1D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 17.235338 8 N s 217 -8.305274 8 N s
157 6.084508 6 C py 126 -4.316116 5 C s
72 3.766876 3 C s 209 -3.648309 8 N s
215 3.543762 8 N py 102 3.397040 4 C px
232 -2.907407 8 N dzz 132 -2.784368 5 C py
Vector 209 Occ=0.000000D+00 E= 1.878029D+00
MO Center= -1.2D-02, 6.9D-01, -5.6D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.196214 4 C dxy 83 2.963026 3 C dxy
156 -2.754135 6 C px 98 2.577906 4 C px
69 2.494132 3 C px 184 -2.480650 7 C s
185 -1.961451 7 C px 170 1.867367 6 C dxy
97 -1.856538 4 C s 199 1.794123 7 C dxy
Vector 210 Occ=0.000000D+00 E= 1.879940D+00
MO Center= -7.0D-02, 4.0D-01, 1.6D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.832189 8 N s 184 3.334930 7 C s
156 3.208170 6 C px 185 2.655986 7 C px
72 2.432597 3 C s 43 2.183453 2 C s
199 -2.167084 7 C dxy 102 2.005458 4 C px
170 -2.009712 6 C dxy 69 -1.891051 3 C px
Vector 211 Occ=0.000000D+00 E= 1.887633D+00
MO Center= 4.7D-01, 6.6D-01, -3.3D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.488381 4 C s 72 4.239329 3 C s
98 3.165754 4 C px 68 3.135261 3 C s
143 -3.099359 5 C dyy 43 -2.910859 2 C s
132 -2.449173 5 C py 155 -2.385990 6 C s
184 2.316023 7 C s 130 -2.200914 5 C s
Vector 212 Occ=0.000000D+00 E= 1.910659D+00
MO Center= -2.0D-01, 3.8D-01, -8.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.023395 4 C s 68 -5.082578 3 C s
126 -5.077996 5 C s 127 4.492730 5 C px
157 4.463212 6 C py 155 3.899682 6 C s
69 -3.193474 3 C px 39 3.138005 2 C s
98 -2.943174 4 C px 213 -2.852483 8 N s
Vector 213 Occ=0.000000D+00 E= 1.926623D+00
MO Center= -1.3D+00, 4.8D-01, 2.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -8.342735 4 C s 68 7.759292 3 C s
184 6.476076 7 C s 155 -6.178714 6 C s
127 -5.969901 5 C px 126 5.756237 5 C s
39 -5.250168 2 C s 40 -4.816160 2 C px
56 -4.563692 2 C dyy 157 -4.437172 6 C py
Vector 214 Occ=0.000000D+00 E= 1.944540D+00
MO Center= -6.9D-01, 1.5D-01, 1.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 3.017453 6 C px 198 2.561767 7 C dxx
128 2.537893 5 C py 56 -2.472225 2 C dyy
69 -1.830104 3 C px 64 1.795293 3 C s
82 1.779430 3 C dxx 98 -1.776156 4 C px
180 1.718113 7 C s 53 -1.472097 2 C dxx
Vector 215 Occ=0.000000D+00 E= 1.967968D+00
MO Center= -1.6D-01, -3.1D-01, -3.9D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.961534 7 C s 97 -8.801974 4 C s
68 8.270007 3 C s 155 -7.878506 6 C s
40 -6.255138 2 C px 156 5.965130 6 C px
39 -5.777609 2 C s 127 -4.713333 5 C px
185 4.375066 7 C px 69 3.471016 3 C px
Vector 216 Occ=0.000000D+00 E= 2.036319D+00
MO Center= -3.3D-01, 5.0D-02, 2.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.855072 7 C s 39 -5.909933 2 C s
156 5.281355 6 C px 213 -5.089162 8 N s
43 -4.192258 2 C s 101 4.208685 4 C s
127 -3.966231 5 C px 53 3.889478 2 C dxx
155 -3.806097 6 C s 97 -3.457957 4 C s
Vector 217 Occ=0.000000D+00 E= 2.055436D+00
MO Center= 4.2D-01, -4.5D-01, -2.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.494328 4 C s 213 -4.441425 8 N s
43 -3.872705 2 C s 157 -3.755079 6 C py
72 3.256713 3 C s 127 -3.213020 5 C px
155 -3.193931 6 C s 39 -2.587698 2 C s
53 2.280461 2 C dxx 14 2.265886 1 O s
Vector 218 Occ=0.000000D+00 E= 2.125894D+00
MO Center= 8.0D-02, 6.4D-02, -2.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.648152 3 C s 213 5.727699 8 N s
199 5.423039 7 C dxy 102 5.371760 4 C px
170 5.046218 6 C dxy 351 -4.768460 15 H s
130 -4.724482 5 C s 132 -4.476212 5 C py
64 -4.153130 3 C s 85 -4.040314 3 C dyy
Vector 219 Occ=0.000000D+00 E= 2.160940D+00
MO Center= 2.9D-01, -4.9D-01, -3.6D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
331 6.562148 13 H s 341 -6.534025 14 H s
112 6.315559 4 C dxy 83 6.188464 3 C dxy
85 -5.251204 3 C dyy 213 5.224128 8 N s
114 5.162009 4 C dyy 140 -4.663878 5 C dxx
53 4.512930 2 C dxx 10 -4.326293 1 O s
Vector 220 Occ=0.000000D+00 E= 2.177278D+00
MO Center= 7.4D-01, -1.2D+00, -1.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -4.534896 8 N s 72 4.281293 3 C s
130 -3.786138 5 C s 43 3.337159 2 C s
351 -3.313912 15 H s 73 3.290642 3 C px
102 3.304901 4 C px 232 2.852744 8 N dzz
201 2.802843 7 C dyy 170 2.765581 6 C dxy
Vector 221 Occ=0.000000D+00 E= 2.258823D+00
MO Center= -1.1D+00, 2.6D-01, 1.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.046740 3 C s 130 -6.612910 5 C s
10 5.596383 1 O s 102 5.533738 4 C px
73 5.446925 3 C px 321 -5.473494 12 H s
43 5.347445 2 C s 132 -4.641535 5 C py
12 3.993012 1 O py 97 3.577643 4 C s
Vector 222 Occ=0.000000D+00 E= 2.278166D+00
MO Center= 6.8D-01, 6.5D-01, -7.0D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 11.349527 11 O s 361 -6.694408 16 H s
72 -6.381755 3 C s 68 5.967629 3 C s
39 -5.631409 2 C s 302 5.081282 11 O py
213 -4.561494 8 N s 101 -4.462737 4 C s
155 -4.340135 6 C s 132 4.203068 5 C py
Vector 223 Occ=0.000000D+00 E= 2.305397D+00
MO Center= 5.3D-01, -1.2D-01, -8.8D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 4.779346 5 C px 300 -4.510182 11 O s
170 4.059461 6 C dxy 155 4.029978 6 C s
199 3.022206 7 C dxy 101 2.745326 4 C s
301 2.749065 11 O px 97 2.576085 4 C s
72 2.245386 3 C s 157 2.223226 6 C py
Vector 224 Occ=0.000000D+00 E= 2.355191D+00
MO Center= -5.3D-01, 6.0D-01, 7.8D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.266579 1 O s 300 -8.172127 11 O s
97 5.112839 4 C s 140 4.829392 5 C dxx
53 -4.789999 2 C dxx 127 4.736562 5 C px
40 4.632437 2 C px 184 -4.593950 7 C s
68 -4.328824 3 C s 155 4.345515 6 C s
Vector 225 Occ=0.000000D+00 E= 2.401451D+00
MO Center= -5.3D-02, -1.9D-01, -4.9D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.545977 1 O s 126 6.733322 5 C s
101 -6.122929 4 C s 43 5.435366 2 C s
242 -5.015676 9 O s 214 4.602734 8 N px
157 -4.537847 6 C py 53 -4.301551 2 C dxx
271 4.007441 10 O s 127 -3.706735 5 C px
Vector 226 Occ=0.000000D+00 E= 2.404195D+00
MO Center= 1.3D+00, -1.9D+00, -2.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -6.623254 9 O s 217 -6.534984 8 N s
213 6.411026 8 N s 271 -5.740929 10 O s
155 3.548180 6 C s 72 3.275585 3 C s
243 3.094160 9 O px 215 -2.646868 8 N py
273 -2.228280 10 O py 130 -2.134271 5 C s
Vector 227 Occ=0.000000D+00 E= 2.431395D+00
MO Center= -3.9D-01, -7.0D-01, 1.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.050088 1 O s 271 -5.615557 10 O s
101 -4.420335 4 C s 242 4.169762 9 O s
215 -3.544838 8 N py 53 -3.524475 2 C dxx
43 3.349852 2 C s 300 3.318760 11 O s
72 -3.263791 3 C s 85 3.017692 3 C dyy
Vector 228 Occ=0.000000D+00 E= 2.465180D+00
MO Center= -2.4D-02, 5.0D-01, 7.9D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -8.637115 3 C s 39 8.484985 2 C s
83 -7.526701 3 C dxy 112 -7.444794 4 C dxy
126 -6.677421 5 C s 68 -6.639988 3 C s
130 6.462510 5 C s 331 -5.999269 13 H s
97 5.955693 4 C s 199 5.846329 7 C dxy
Vector 229 Occ=0.000000D+00 E= 2.481903D+00
MO Center= 3.3D-01, 9.2D-01, -7.5D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.607184 4 C s 68 -6.774868 3 C s
300 -6.117856 11 O s 112 -5.671899 4 C dxy
341 5.659937 14 H s 331 -5.538143 13 H s
83 -5.434658 3 C dxy 114 -4.599029 4 C dyy
85 4.209619 3 C dyy 141 -4.198496 5 C dxy
Vector 230 Occ=0.000000D+00 E= 2.507454D+00
MO Center= 1.5D-01, -2.8D-01, 1.5D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.424383 4 C s 72 7.984021 3 C s
43 -6.337928 2 C s 130 -5.366749 5 C s
199 -4.316450 7 C dxy 45 -4.157532 2 C py
132 -4.169972 5 C py 159 -3.843410 6 C s
170 -3.443111 6 C dxy 351 3.157464 15 H s
Vector 231 Occ=0.000000D+00 E= 2.534226D+00
MO Center= -5.0D-01, 7.4D-01, 9.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.255728 3 C s 101 3.454758 4 C s
130 -2.884086 5 C s 199 -2.714045 7 C dxy
43 -2.393089 2 C s 170 -2.330183 6 C dxy
132 -2.301503 5 C py 351 2.125272 15 H s
39 -1.891960 2 C s 45 -1.843970 2 C py
Vector 232 Occ=0.000000D+00 E= 2.580182D+00
MO Center= 1.1D+00, -1.6D+00, -2.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.279941 8 N s 300 -4.501946 11 O s
155 3.532467 6 C s 157 3.434504 6 C py
127 3.171851 5 C px 169 -3.186072 6 C dxx
126 -2.801021 5 C s 184 -2.809224 7 C s
228 2.813051 8 N dxy 275 -2.620429 10 O s
Vector 233 Occ=0.000000D+00 E= 2.674825D+00
MO Center= -2.0D+00, 9.8D-01, 2.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.623215 3 C s 39 -3.103419 2 C s
68 -3.113138 3 C s 130 -3.044299 5 C s
14 2.824543 1 O s 126 -2.439000 5 C s
101 2.363901 4 C s 43 -2.105803 2 C s
199 2.040303 7 C dxy 44 1.962068 2 C px
Vector 234 Occ=0.000000D+00 E= 2.697864D+00
MO Center= 8.5D-01, 9.8D-01, -8.2D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.748715 5 C s 185 -2.929116 7 C px
156 -2.794416 6 C px 128 -2.651597 5 C py
157 -2.586099 6 C py 72 2.318155 3 C s
304 -2.215355 11 O s 68 -2.160113 3 C s
97 2.150052 4 C s 131 2.127326 5 C px
Vector 235 Occ=0.000000D+00 E= 2.723805D+00
MO Center= -8.0D-01, 1.5D+00, 1.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.221403 3 C s 67 1.130225 3 C pz
97 -1.009037 4 C s 184 0.980023 7 C s
63 -0.833742 3 C pz 155 -0.822362 6 C s
96 0.771684 4 C pz 38 -0.682810 2 C pz
39 -0.661189 2 C s 183 -0.654689 7 C pz
Vector 236 Occ=0.000000D+00 E= 2.751595D+00
MO Center= -6.5D-01, 1.2D+00, 1.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.512656 5 C s 213 -1.441252 8 N s
157 -1.150911 6 C py 96 1.095501 4 C pz
185 -0.924078 7 C px 39 -0.871274 2 C s
38 -0.835958 2 C pz 72 0.822342 3 C s
67 -0.785554 3 C pz 92 -0.785179 4 C pz
Vector 237 Occ=0.000000D+00 E= 2.788521D+00
MO Center= 1.5D-01, 3.5D-01, -1.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.234692 8 N s 246 -1.771778 9 O s
213 1.758974 8 N s 72 1.678487 3 C s
125 1.398588 5 C pz 130 -1.198136 5 C s
300 -1.113091 11 O s 160 -1.091181 6 C px
183 -1.021055 7 C pz 121 -0.966356 5 C pz
Vector 238 Occ=0.000000D+00 E= 2.811344D+00
MO Center= -3.6D-01, 2.1D-01, 5.6D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.820454 3 C s 101 3.161532 4 C s
130 -3.026488 5 C s 132 -2.627125 5 C py
159 -1.849141 6 C s 331 1.673516 13 H s
102 1.623052 4 C px 43 -1.535006 2 C s
300 -1.432661 11 O s 45 -1.328917 2 C py
Vector 239 Occ=0.000000D+00 E= 2.858309D+00
MO Center= -3.2D-01, 1.8D+00, 6.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.960840 5 C s 341 -3.842846 14 H s
331 -3.632690 13 H s 40 3.586017 2 C px
184 -3.468899 7 C s 127 -3.164569 5 C px
39 3.133245 2 C s 68 -2.720292 3 C s
155 -2.668574 6 C s 70 2.502677 3 C py
Vector 240 Occ=0.000000D+00 E= 2.928052D+00
MO Center= -3.9D-01, 1.0D+00, 5.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.745455 3 C s 101 2.636886 4 C s
126 -2.335389 5 C s 184 1.881737 7 C s
43 -1.734775 2 C s 39 -1.551161 2 C s
132 -1.551689 5 C py 130 -1.461698 5 C s
156 1.356000 6 C px 218 -1.310927 8 N px
Vector 241 Occ=0.000000D+00 E= 2.944249D+00
MO Center= -7.9D-01, 7.0D-02, 1.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.330064 7 C s 186 5.487102 7 C py
155 -5.244478 6 C s 157 -4.406967 6 C py
351 4.329548 15 H s 97 4.249283 4 C s
275 -3.484736 10 O s 68 -3.346415 3 C s
213 -3.338544 8 N s 217 2.961946 8 N s
Vector 242 Occ=0.000000D+00 E= 3.008873D+00
MO Center= -4.4D-01, 7.0D-01, 7.5D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.000194 8 N s 246 -2.408745 9 O s
213 2.268740 8 N s 275 -1.855537 10 O s
72 1.541439 3 C s 130 -1.372896 5 C s
39 1.270254 2 C s 155 -1.254910 6 C s
184 -1.094883 7 C s 159 -1.082176 6 C s
Vector 243 Occ=0.000000D+00 E= 3.021577D+00
MO Center= -3.9D-01, 8.2D-01, 6.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.010639 8 N s 101 -0.855595 4 C s
125 0.815876 5 C pz 86 -0.738046 3 C dyz
96 -0.718839 4 C pz 72 -0.704171 3 C s
213 0.670426 8 N s 67 0.646474 3 C pz
126 -0.638847 5 C s 46 -0.631616 2 C pz
Vector 244 Occ=0.000000D+00 E= 3.045180D+00
MO Center= -3.1D-01, 8.1D-01, 4.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.662676 5 C s 217 -1.568282 8 N s
72 1.469121 3 C s 213 -1.365025 8 N s
246 1.201072 9 O s 157 -1.166546 6 C py
101 1.046766 4 C s 127 -1.018476 5 C px
132 -0.928462 5 C py 130 -0.914549 5 C s
Vector 245 Occ=0.000000D+00 E= 3.095534D+00
MO Center= -1.0D+00, 6.3D-01, 1.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.717237 1 O s 300 6.313472 11 O s
126 4.722086 5 C s 157 -3.943797 6 C py
14 -3.422615 1 O s 213 -3.357832 8 N s
127 -3.281826 5 C px 101 -3.234983 4 C s
155 -3.189315 6 C s 43 2.933037 2 C s
Vector 246 Occ=0.000000D+00 E= 3.129091D+00
MO Center= 1.1D+00, -1.4D+00, -3.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.170858 8 N s 246 -9.499955 9 O s
242 9.134216 9 O s 271 4.276248 10 O s
155 4.041279 6 C s 161 3.433867 6 C py
184 -3.252889 7 C s 218 3.017375 8 N px
160 -3.000200 6 C px 275 -2.979336 10 O s
Vector 247 Occ=0.000000D+00 E= 3.152029D+00
MO Center= 6.3D-01, -2.0D+00, 6.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 13.440345 10 O s 271 -10.481361 10 O s
246 -10.235513 9 O s 242 7.455393 9 O s
218 6.293602 8 N px 220 -4.828388 8 N pz
219 4.345899 8 N py 72 -3.950021 3 C s
132 3.369825 5 C py 217 -2.779301 8 N s
Vector 248 Occ=0.000000D+00 E= 3.177423D+00
MO Center= 5.7D-02, 1.0D+00, 9.6D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.571371 11 O s 97 -5.506563 4 C s
155 -5.121615 6 C s 127 -3.327328 5 C px
217 2.595590 8 N s 184 2.569051 7 C s
39 -2.004564 2 C s 98 1.971188 4 C px
68 1.829812 3 C s 69 1.809570 3 C px
Vector 249 Occ=0.000000D+00 E= 3.184240D+00
MO Center= -2.3D-01, 7.6D-01, 5.7D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.477369 7 C s 68 10.140272 3 C s
97 -9.542832 4 C s 300 8.919155 11 O s
155 -6.958390 6 C s 10 -6.752822 1 O s
126 5.445194 5 C s 127 -5.182351 5 C px
40 -4.740394 2 C px 43 -4.007165 2 C s
Vector 250 Occ=0.000000D+00 E= 3.220723D+00
MO Center= -1.4D-01, 6.4D-01, -2.4D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 5.069016 9 O s 10 4.562713 1 O s
242 -3.606229 9 O s 300 3.168399 11 O s
126 2.806544 5 C s 40 2.680188 2 C px
275 -2.482030 10 O s 218 -2.402128 8 N px
184 -2.338719 7 C s 39 2.323047 2 C s
Vector 251 Occ=0.000000D+00 E= 3.226294D+00
MO Center= -7.8D-01, 7.4D-01, 1.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 2.218673 10 O s 217 -1.578783 8 N s
101 -1.504206 4 C s 155 1.427787 6 C s
126 -1.244600 5 C s 43 1.207875 2 C s
97 1.186917 4 C s 300 -1.077994 11 O s
10 1.015067 1 O s 196 -1.015578 7 C dyz
Vector 252 Occ=0.000000D+00 E= 3.247084D+00
MO Center= -5.1D-01, 2.5D-01, 8.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.987229 3 C s 130 -5.474614 5 C s
102 4.777040 4 C px 132 -3.857654 5 C py
73 3.762713 3 C px 43 3.195601 2 C s
97 -2.656096 4 C s 44 -2.641730 2 C px
155 -2.613845 6 C s 103 -2.533318 4 C py
Vector 253 Occ=0.000000D+00 E= 3.254374D+00
MO Center= -3.4D-01, 1.0D+00, 5.8D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -1.844327 7 C s 97 1.703918 4 C s
155 1.323678 6 C s 300 -1.246929 11 O s
72 -1.177055 3 C s 43 -0.944010 2 C s
49 -0.929829 2 C dxz 68 -0.924277 3 C s
136 -0.927787 5 C dxz 101 0.866423 4 C s
Vector 254 Occ=0.000000D+00 E= 3.271820D+00
MO Center= 2.8D-03, 9.6D-01, 2.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.449328 3 C s 300 4.287677 11 O s
101 3.802986 4 C s 43 -3.771244 2 C s
72 -3.374259 3 C s 155 -3.374398 6 C s
103 3.182257 4 C py 40 -2.735876 2 C px
97 -2.670999 4 C s 10 -2.635523 1 O s
Vector 255 Occ=0.000000D+00 E= 3.277742D+00
MO Center= -2.3D-01, 7.1D-01, 3.8D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.654843 6 C s 242 1.587808 9 O s
97 -1.575272 4 C s 68 -1.180767 3 C s
184 1.172473 7 C s 213 -1.148964 8 N s
41 0.908928 2 C py 128 0.904679 5 C py
78 0.862669 3 C dxz 113 0.728825 4 C dxz
Vector 256 Occ=0.000000D+00 E= 3.303127D+00
MO Center= -4.7D-01, 6.0D-01, 8.4D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.029608 4 C s 155 -4.618605 6 C s
101 -4.398909 4 C s 217 3.997095 8 N s
184 -3.310253 7 C s 68 3.127615 3 C s
43 2.983582 2 C s 72 -2.963084 3 C s
275 -2.676077 10 O s 271 2.420053 10 O s
Vector 257 Occ=0.000000D+00 E= 3.311340D+00
MO Center= -4.2D-01, 1.3D+00, 6.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.267992 7 C s 10 -5.379366 1 O s
97 -4.144881 4 C s 39 -3.891630 2 C s
40 -3.792026 2 C px 300 -3.056300 11 O s
331 2.890947 13 H s 217 -2.592939 8 N s
128 2.538548 5 C py 155 2.526266 6 C s
Vector 258 Occ=0.000000D+00 E= 3.321921D+00
MO Center= -7.3D-01, 4.6D-01, 1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.468626 3 C s 101 4.419059 4 C s
155 4.408817 6 C s 184 -4.336487 7 C s
97 -4.136246 4 C s 126 3.842868 5 C s
99 3.502276 4 C py 132 -3.381709 5 C py
130 -3.236863 5 C s 185 -2.682858 7 C px
Vector 259 Occ=0.000000D+00 E= 3.339144D+00
MO Center= -4.6D-01, 8.5D-01, 7.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.168695 1 O s 39 3.030374 2 C s
40 2.883768 2 C px 184 -2.568089 7 C s
72 2.491418 3 C s 271 2.121814 10 O s
157 -2.087233 6 C py 127 -2.001943 5 C px
156 -1.959850 6 C px 130 -1.896311 5 C s
Vector 260 Occ=0.000000D+00 E= 3.371292D+00
MO Center= -9.8D-01, 1.2D+00, 1.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.692966 2 C s 184 -5.261232 7 C s
126 -4.993822 5 C s 10 4.231589 1 O s
186 -3.769375 7 C py 155 3.623401 6 C s
351 -3.172728 15 H s 157 2.986582 6 C py
40 2.704028 2 C px 72 -2.466808 3 C s
Vector 261 Occ=0.000000D+00 E= 3.391499D+00
MO Center= -1.8D-01, 7.0D-01, 4.3D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.318321 3 C s 101 8.131275 4 C s
130 -6.567416 5 C s 43 -5.258040 2 C s
132 -5.230125 5 C py 159 -4.587526 6 C s
45 -4.016792 2 C py 188 -3.450274 7 C s
189 3.381406 7 C px 160 -3.344794 6 C px
Vector 262 Occ=0.000000D+00 E= 3.404909D+00
MO Center= 8.4D-02, 2.9D-01, -3.8D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.995052 5 C s 39 -4.499446 2 C s
72 -3.794826 3 C s 217 -3.732798 8 N s
68 3.710134 3 C s 97 -3.701460 4 C s
186 3.365910 7 C py 157 -3.260742 6 C py
130 2.979133 5 C s 112 2.907949 4 C dxy
Vector 263 Occ=0.000000D+00 E= 3.438850D+00
MO Center= -6.7D-01, 6.6D-01, 8.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.241026 2 C s 127 6.051362 5 C px
155 5.734314 6 C s 68 -5.066931 3 C s
184 -4.709176 7 C s 97 4.233036 4 C s
157 4.122885 6 C py 300 -3.857233 11 O s
126 -3.349574 5 C s 156 -2.998940 6 C px
Vector 264 Occ=0.000000D+00 E= 3.462864D+00
MO Center= -1.4D-01, 1.1D+00, 4.6D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -1.017790 4 C s 115 0.934095 4 C dyz
144 0.933138 5 C dyz 68 0.926473 3 C s
138 -0.833743 5 C dyz 109 -0.807103 4 C dyz
84 0.799343 3 C dxz 100 -0.769420 4 C pz
78 -0.747812 3 C dxz 39 -0.738893 2 C s
Vector 265 Occ=0.000000D+00 E= 3.478494D+00
MO Center= -4.9D-01, 5.5D-01, 7.5D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.678757 4 C s 126 -2.996568 5 C s
68 -2.904204 3 C s 217 2.876042 8 N s
155 2.805229 6 C s 127 2.721905 5 C px
184 -2.633532 7 C s 39 2.245733 2 C s
271 2.172477 10 O s 99 -2.126582 4 C py
Vector 266 Occ=0.000000D+00 E= 3.486680D+00
MO Center= -3.3D-01, 7.1D-01, 5.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.570890 2 C s 184 -4.761460 7 C s
68 -4.354660 3 C s 155 3.594647 6 C s
72 1.998363 3 C s 70 1.866767 3 C py
186 -1.788942 7 C py 97 1.761677 4 C s
40 1.590194 2 C px 170 -1.551589 6 C dxy
Vector 267 Occ=0.000000D+00 E= 3.495463D+00
MO Center= -3.3D-01, 6.7D-01, 3.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.351036 3 C s 97 -10.092190 4 C s
126 9.300548 5 C s 39 -8.612511 2 C s
155 -7.452647 6 C s 184 5.787185 7 C s
70 -4.201856 3 C py 40 -4.052281 2 C px
99 4.024969 4 C py 43 -3.453692 2 C s
Vector 268 Occ=0.000000D+00 E= 3.499781D+00
MO Center= -5.2D-01, 6.2D-01, 9.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -6.536228 3 C s 39 6.335376 2 C s
97 6.050178 4 C s 126 -4.959462 5 C s
184 -4.896592 7 C s 155 4.486012 6 C s
40 3.104667 2 C px 70 2.919333 3 C py
99 -2.416155 4 C py 10 2.246188 1 O s
Vector 269 Occ=0.000000D+00 E= 3.513866D+00
MO Center= -4.5D-01, 6.7D-01, 6.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.180172 2 C s 68 -14.779081 3 C s
126 -12.606931 5 C s 97 11.949593 4 C s
184 -11.466877 7 C s 155 11.151001 6 C s
186 -6.108395 7 C py 40 6.064020 2 C px
70 6.028104 3 C py 99 -4.953001 4 C py
Vector 270 Occ=0.000000D+00 E= 3.573928D+00
MO Center= -1.7D-01, 6.6D-01, 3.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.192553 2 C s 68 -5.582196 3 C s
184 -3.407763 7 C s 40 3.126572 2 C px
72 3.098299 3 C s 70 2.954474 3 C py
128 2.226936 5 C py 186 -2.200585 7 C py
102 2.149773 4 C px 93 -2.036810 4 C s
Vector 271 Occ=0.000000D+00 E= 3.609422D+00
MO Center= -3.7D-01, 7.3D-01, 6.6D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.899310 5 C s 97 -4.418931 4 C s
155 -3.510238 6 C s 198 -2.049821 7 C dxx
157 -1.868769 6 C py 186 1.833104 7 C py
56 1.746339 2 C dyy 142 -1.653308 5 C dxz
351 1.647996 15 H s 99 1.554299 4 C py
Vector 272 Occ=0.000000D+00 E= 3.630726D+00
MO Center= -4.1D-01, 1.0D+00, 7.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.341467 5 C s 155 -4.939671 6 C s
184 4.346108 7 C s 97 -4.065658 4 C s
39 -3.165997 2 C s 68 2.914057 3 C s
127 -2.291561 5 C px 331 2.292349 13 H s
99 2.158318 4 C py 185 2.087875 7 C px
Vector 273 Occ=0.000000D+00 E= 3.640457D+00
MO Center= -4.2D-01, 6.5D-01, 9.1D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.652584 6 C s 156 -3.227940 6 C px
185 -3.160575 7 C px 184 -3.071641 7 C s
126 -2.999932 5 C s 114 -2.804425 4 C dyy
331 -2.765198 13 H s 85 2.712559 3 C dyy
341 2.406003 14 H s 169 2.056901 6 C dxx
Vector 274 Occ=0.000000D+00 E= 3.658666D+00
MO Center= -3.5D-01, 1.3D+00, 6.0D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.804172 6 C s 184 -6.836835 7 C s
126 -6.505666 5 C s 97 6.273061 4 C s
99 -4.775835 4 C py 39 4.721837 2 C s
68 -4.421699 3 C s 40 4.333576 2 C px
127 4.221253 5 C px 70 3.987062 3 C py
Vector 275 Occ=0.000000D+00 E= 3.696037D+00
MO Center= -5.6D-01, 5.8D-01, 8.8D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.761670 5 C s 157 -5.437563 6 C py
127 -4.826583 5 C px 97 -4.087671 4 C s
155 -3.970923 6 C s 300 3.180796 11 O s
54 -2.967175 2 C dxy 217 -2.589483 8 N s
141 2.473833 5 C dxy 213 -2.377361 8 N s
Vector 276 Occ=0.000000D+00 E= 3.723875D+00
MO Center= -1.0D+00, 1.2D+00, 1.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.678410 6 C s 54 1.363807 2 C dxy
127 1.288661 5 C px 43 -1.136778 2 C s
102 -1.133672 4 C px 70 1.105061 3 C py
160 -1.084168 6 C px 72 -1.072355 3 C s
99 -0.997811 4 C py 189 0.995248 7 C px
Vector 277 Occ=0.000000D+00 E= 3.747818D+00
MO Center= -2.2D-01, -6.5D-02, 3.7D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.196544 3 C s 102 2.815994 4 C px
54 -2.399790 2 C dxy 132 -2.359514 5 C py
130 -2.164636 5 C s 69 -1.937434 3 C px
41 -1.665553 2 C py 111 1.636419 4 C dxx
43 1.581455 2 C s 198 1.503510 7 C dxx
Vector 278 Occ=0.000000D+00 E= 3.766230D+00
MO Center= 6.0D-01, 1.3D+00, -3.2D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.957606 6 C s 126 -1.724177 5 C s
184 -1.724970 7 C s 97 1.565405 4 C s
39 1.517999 2 C s 68 -1.376966 3 C s
144 1.287896 5 C dyz 275 -1.267090 10 O s
57 -1.078452 2 C dyz 171 0.927749 6 C dxz
Vector 279 Occ=0.000000D+00 E= 3.831541D+00
MO Center= -1.7D-01, 3.7D-01, 2.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 15.018256 6 C s 126 -14.771421 5 C s
39 14.528135 2 C s 184 -14.032081 7 C s
97 12.279872 4 C s 68 -12.071350 3 C s
40 5.278379 2 C px 170 -5.185952 6 C dxy
70 5.158267 3 C py 99 -5.165614 4 C py
Vector 280 Occ=0.000000D+00 E= 3.858663D+00
MO Center= -6.5D-02, 5.0D-01, 2.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.345231 6 C s 126 -14.062538 5 C s
39 12.799265 2 C s 184 -12.200245 7 C s
68 -11.813216 3 C s 97 11.481990 4 C s
127 6.689994 5 C px 157 5.862057 6 C py
40 5.382584 2 C px 112 5.033677 4 C dxy
Vector 281 Occ=0.000000D+00 E= 3.869049D+00
MO Center= -3.8D-01, 2.6D+00, 7.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.047723 5 C s 155 -1.034797 6 C s
39 -0.917107 2 C s 68 0.847564 3 C s
346 -0.815059 14 H pz 275 0.794311 10 O s
336 -0.773108 13 H pz 184 0.741842 7 C s
349 0.676246 14 H pz 339 0.635195 13 H pz
Vector 282 Occ=0.000000D+00 E= 3.905168D+00
MO Center= -1.5D+00, -3.2D-01, 2.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.084579 5 C s 356 1.009642 15 H pz
39 -0.969542 2 C s 359 -0.913017 15 H pz
202 -0.863288 7 C dyz 196 0.736210 7 C dyz
157 -0.667312 6 C py 246 -0.644263 9 O s
155 -0.585537 6 C s 186 0.568828 7 C py
Vector 283 Occ=0.000000D+00 E= 3.920047D+00
MO Center= -1.4D-02, 1.8D+00, 2.1D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.467055 5 C s 83 -2.916901 3 C dxy
101 -2.900853 4 C s 112 -2.663501 4 C dxy
155 -2.579934 6 C s 39 -2.493471 2 C s
43 2.383716 2 C s 199 2.290250 7 C dxy
300 1.694824 11 O s 35 1.674502 2 C s
Vector 284 Occ=0.000000D+00 E= 3.928007D+00
MO Center= 1.2D-01, 1.5D+00, 2.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 3.277493 3 C dxy 126 -2.895162 5 C s
101 2.877424 4 C s 112 2.609883 4 C dxy
43 -2.494419 2 C s 199 -2.360309 7 C dxy
155 1.978454 6 C s 39 1.805953 2 C s
35 -1.781447 2 C s 300 -1.714482 11 O s
Vector 285 Occ=0.000000D+00 E= 3.935362D+00
MO Center= -1.2D+00, 1.1D+00, 1.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.317503 3 C s 101 6.281962 4 C s
130 -5.678118 5 C s 132 -4.193316 5 C py
159 -3.815489 6 C s 43 -3.738644 2 C s
68 -3.149930 3 C s 188 -2.650671 7 C s
10 -2.577268 1 O s 45 -2.548783 2 C py
Vector 286 Occ=0.000000D+00 E= 3.978479D+00
MO Center= -1.1D+00, 1.1D+00, 1.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.635090 3 C s 39 -5.400805 2 C s
184 5.176929 7 C s 155 -4.696576 6 C s
64 -4.412666 3 C s 97 -3.829492 4 C s
331 3.492975 13 H s 82 -3.074233 3 C dxx
126 3.001815 5 C s 70 -2.981011 3 C py
Vector 287 Occ=0.000000D+00 E= 3.988818D+00
MO Center= -4.0D-01, 9.2D-01, 7.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.342335 7 C s 97 -5.134722 4 C s
155 -4.025868 6 C s 180 -3.921346 7 C s
341 -3.722468 14 H s 351 3.445699 15 H s
39 -3.393211 2 C s 93 3.353820 4 C s
201 -3.032086 7 C dyy 114 2.894637 4 C dyy
Vector 288 Occ=0.000000D+00 E= 4.030703D+00
MO Center= -4.2D-01, 7.9D-01, 7.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.302529 5 C s 155 -6.378664 6 C s
97 -4.036587 4 C s 83 3.944372 3 C dxy
331 3.559317 13 H s 68 3.409110 3 C s
85 -2.857946 3 C dyy 157 -2.651517 6 C py
341 -2.583517 14 H s 72 2.280567 3 C s
Vector 289 Occ=0.000000D+00 E= 4.049908D+00
MO Center= -2.8D-01, 8.0D-01, 5.6D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.572209 4 C s 68 -5.748744 3 C s
43 4.914639 2 C s 351 4.002102 15 H s
101 -3.744101 4 C s 341 3.594591 14 H s
199 -3.473165 7 C dxy 114 -3.335987 4 C dyy
112 -3.299950 4 C dxy 126 -3.276149 5 C s
Vector 290 Occ=0.000000D+00 E= 4.092088D+00
MO Center= -1.1D+00, 5.7D-01, 1.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.009915 6 C s 101 -3.958451 4 C s
43 3.736392 2 C s 73 2.790967 3 C px
39 -2.489288 2 C s 45 1.970509 2 C py
41 1.626868 2 C py 185 -1.519235 7 C px
322 1.413919 12 H s 170 -1.406845 6 C dxy
Vector 291 Occ=0.000000D+00 E= 4.136612D+00
MO Center= -4.6D-01, 1.1D+00, 8.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -9.109094 3 C s 39 8.655534 2 C s
184 -3.859208 7 C s 35 -3.106205 2 C s
97 3.016195 4 C s 40 2.857676 2 C px
72 2.573015 3 C s 83 2.325379 3 C dxy
70 2.241970 3 C py 56 -2.133311 2 C dyy
Vector 292 Occ=0.000000D+00 E= 4.159842D+00
MO Center= 2.1D-01, 7.1D-01, -1.9D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.299900 3 C s 130 -3.324945 5 C s
184 -3.026546 7 C s 180 2.966512 7 C s
85 2.936816 3 C dyy 114 -2.778811 4 C dyy
140 2.711033 5 C dxx 151 -2.638043 6 C s
64 2.524732 3 C s 132 -2.528713 5 C py
Vector 293 Occ=0.000000D+00 E= 4.168211D+00
MO Center= 9.5D-01, 1.1D+00, -8.9D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.587498 3 C s 97 -7.551576 4 C s
43 6.911670 2 C s 101 -6.783586 4 C s
102 5.028486 4 C px 39 -4.924716 2 C s
73 4.736836 3 C px 72 4.460272 3 C s
130 -4.183210 5 C s 126 3.519276 5 C s
Vector 294 Occ=0.000000D+00 E= 4.200095D+00
MO Center= -2.8D-01, 6.2D-01, 6.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.084767 4 C s 43 5.943579 2 C s
101 -5.676740 4 C s 126 -5.209725 5 C s
112 4.844932 4 C dxy 73 3.686206 3 C px
102 3.549756 4 C px 184 3.495235 7 C s
341 -3.451029 14 H s 83 3.342869 3 C dxy
Vector 295 Occ=0.000000D+00 E= 4.234125D+00
MO Center= -1.2D+00, 1.3D+00, 1.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.836120 6 C s 97 3.981382 4 C s
68 -3.889566 3 C s 98 -3.879422 4 C px
72 -3.515575 3 C s 10 3.470719 1 O s
128 3.430380 5 C py 126 -3.114307 5 C s
69 -3.019388 3 C px 39 -2.554008 2 C s
Vector 296 Occ=0.000000D+00 E= 4.248912D+00
MO Center= -4.6D-01, 1.9D+00, 7.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.798088 7 C s 69 6.094114 3 C px
98 5.928656 4 C px 41 5.303431 2 C py
155 -4.718384 6 C s 97 -4.238572 4 C s
68 3.692167 3 C s 300 3.430514 11 O s
127 -3.071926 5 C px 128 -3.024617 5 C py
Vector 297 Occ=0.000000D+00 E= 4.302261D+00
MO Center= -4.4D-02, 1.2D-01, 1.4D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 3.611283 5 C px 56 3.438407 2 C dyy
97 3.052035 4 C s 199 2.705633 7 C dxy
126 -2.391153 5 C s 35 2.206067 2 C s
39 -2.143133 2 C s 198 -1.994919 7 C dxx
156 -1.831886 6 C px 82 -1.798222 3 C dxx
Vector 298 Occ=0.000000D+00 E= 4.396063D+00
MO Center= -6.2D-01, -3.6D-01, 1.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 8.294287 6 C px 185 7.873650 7 C px
128 7.381711 5 C py 41 -6.857566 2 C py
72 5.552721 3 C s 130 -4.559792 5 C s
69 -4.457041 3 C px 98 -4.214457 4 C px
43 4.033606 2 C s 155 -3.947787 6 C s
Vector 299 Occ=0.000000D+00 E= 4.496175D+00
MO Center= -1.7D-01, 5.5D-01, 2.6D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 6.647621 6 C dxy 143 -6.580447 5 C dyy
56 6.483556 2 C dyy 199 5.910567 7 C dxy
126 5.792977 5 C s 64 -5.599291 3 C s
93 5.597771 4 C s 39 -5.468229 2 C s
169 5.370955 6 C dxx 111 5.240493 4 C dxx
Vector 300 Occ=0.000000D+00 E= 4.547198D+00
MO Center= -2.4D-01, 7.8D-02, 3.4D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.940455 7 C s 351 -4.511051 15 H s
331 4.355885 13 H s 199 3.988389 7 C dxy
126 3.285697 5 C s 39 -3.257344 2 C s
83 3.106070 3 C dxy 170 2.696667 6 C dxy
85 -2.618865 3 C dyy 97 -2.508597 4 C s
Vector 301 Occ=0.000000D+00 E= 4.624131D+00
MO Center= 3.0D-01, -1.6D-01, -4.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.493210 4 C s 213 3.208329 8 N s
112 3.105453 4 C dxy 184 -2.690125 7 C s
143 2.671619 5 C dyy 180 2.414199 7 C s
169 -2.396107 6 C dxx 199 -2.199197 7 C dxy
198 2.146227 7 C dxx 56 -1.907976 2 C dyy
Vector 302 Occ=0.000000D+00 E= 4.701075D+00
MO Center= -9.3D-02, 5.4D-01, 1.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.417762 4 C s 341 -3.441708 14 H s
127 3.266605 5 C px 184 -3.240420 7 C s
68 -3.214770 3 C s 112 3.026353 4 C dxy
331 2.919147 13 H s 114 2.764975 4 C dyy
83 2.594960 3 C dxy 40 2.569845 2 C px
Vector 303 Occ=0.000000D+00 E= 4.750199D+00
MO Center= 5.9D-01, -1.2D+00, -9.4D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.088262 8 N s 126 -3.707454 5 C s
184 -3.400144 7 C s 157 3.143054 6 C py
39 2.644752 2 C s 97 2.353132 4 C s
186 -2.174970 7 C py 127 1.864186 5 C px
68 -1.464475 3 C s 229 -1.429449 8 N dxz
Vector 304 Occ=0.000000D+00 E= 4.766256D+00
MO Center= 8.9D-01, -1.7D+00, -1.4D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.200585 7 C s 156 3.157541 6 C px
126 -2.549892 5 C s 128 1.959881 5 C py
185 1.872842 7 C px 39 -1.727980 2 C s
225 1.626160 8 N dyz 231 -1.543747 8 N dyz
40 -1.418243 2 C px 68 1.313763 3 C s
Vector 305 Occ=0.000000D+00 E= 4.825011D+00
MO Center= -2.3D-01, 5.4D-01, 3.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 3.362459 7 C dxy 43 3.221052 2 C s
102 2.972009 4 C px 170 2.927270 6 C dxy
72 2.765900 3 C s 68 2.345270 3 C s
351 -2.079626 15 H s 132 -1.996061 5 C py
101 -1.978418 4 C s 184 1.984353 7 C s
Vector 306 Occ=0.000000D+00 E= 4.875085D+00
MO Center= 8.6D-01, -1.1D+00, -1.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.900474 3 C s 102 1.377603 4 C px
126 1.366083 5 C s 218 -1.331117 8 N px
246 1.309242 9 O s 130 -1.296798 5 C s
275 -1.276488 10 O s 132 -1.254236 5 C py
68 0.866919 3 C s 155 -0.870836 6 C s
Vector 307 Occ=0.000000D+00 E= 4.900500D+00
MO Center= 4.9D-01, -2.3D+00, 2.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.268994 8 N s 72 3.232642 3 C s
130 -2.742102 5 C s 132 -2.144286 5 C py
161 2.038895 6 C py 102 1.759695 4 C px
159 -1.737266 6 C s 160 -1.618367 6 C px
73 1.563096 3 C px 246 -1.395766 9 O s
Vector 308 Occ=0.000000D+00 E= 4.907819D+00
MO Center= 1.3D+00, -1.3D+00, -4.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.731055 3 C s 130 -2.157680 5 C s
160 -1.936764 6 C px 101 1.789248 4 C s
218 1.719048 8 N px 217 1.707852 8 N s
246 -1.704354 9 O s 159 -1.540343 6 C s
189 1.505353 7 C px 131 1.160985 5 C px
Vector 309 Occ=0.000000D+00 E= 4.918848D+00
MO Center= -2.1D+00, 2.2D-01, 2.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.927635 3 C s 9 -1.383979 1 O pz
275 -1.279286 10 O s 101 1.256582 4 C s
130 -1.177252 5 C s 246 1.144612 9 O s
5 1.102067 1 O pz 46 1.008152 2 C pz
13 1.001472 1 O pz 132 -0.975859 5 C py
Vector 310 Occ=0.000000D+00 E= 4.938408D+00
MO Center= 1.7D+00, -3.5D-01, -2.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.833156 3 C s 101 2.309086 4 C s
275 -2.147055 10 O s 246 1.695817 9 O s
97 1.631769 4 C s 184 -1.575584 7 C s
155 1.564592 6 C s 130 -1.555221 5 C s
132 -1.544651 5 C py 43 -1.512218 2 C s
Vector 311 Occ=0.000000D+00 E= 4.990703D+00
MO Center= -8.0D-01, -5.7D-01, 1.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -1.834005 4 C s 43 1.699998 2 C s
54 1.550949 2 C dxy 182 1.381953 7 C py
97 -1.341401 4 C s 68 1.233256 3 C s
152 1.231001 6 C px 217 1.180258 8 N s
64 -1.144192 3 C s 181 1.139906 7 C px
Vector 312 Occ=0.000000D+00 E= 4.995990D+00
MO Center= 6.9D-01, -1.4D+00, -1.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.497996 8 N s 170 -2.965994 6 C dxy
213 -2.716787 8 N s 43 -2.593888 2 C s
72 -2.338562 3 C s 73 -2.323583 3 C px
157 -2.286632 6 C py 246 -1.965194 9 O s
130 1.841920 5 C s 102 -1.770268 4 C px
Vector 313 Occ=0.000000D+00 E= 5.042327D+00
MO Center= -3.5D-01, 2.1D+00, 7.0D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 3.126776 3 C dxy 112 2.945075 4 C dxy
184 -1.984302 7 C s 331 1.940390 13 H s
114 1.871292 4 C dyy 85 -1.858417 3 C dyy
341 -1.830370 14 H s 93 1.790017 4 C s
64 -1.623569 3 C s 102 1.603810 4 C px
Vector 314 Occ=0.000000D+00 E= 5.152140D+00
MO Center= 2.3D-01, 3.4D-01, -4.5D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.495369 8 N s 170 -3.823519 6 C dxy
184 -3.547626 7 C s 126 -3.511892 5 C s
155 3.326582 6 C s 124 -3.087617 5 C py
141 3.040975 5 C dxy 199 -2.638483 7 C dxy
156 -2.512796 6 C px 97 2.459483 4 C s
Vector 315 Occ=0.000000D+00 E= 5.173076D+00
MO Center= -1.8D-02, -5.5D-01, 1.8D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.568125 8 N s 126 -4.255391 5 C s
184 -3.553291 7 C s 169 -3.410441 6 C dxx
155 3.180781 6 C s 151 -3.029583 6 C s
157 3.011187 6 C py 217 -2.970113 8 N s
97 2.639911 4 C s 54 -2.442335 2 C dxy
Vector 316 Occ=0.000000D+00 E= 5.332506D+00
MO Center= 1.1D+00, -1.8D+00, -2.2D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 -3.680070 6 C py 126 3.452756 5 C s
228 3.241471 8 N dxy 155 -3.005646 6 C s
213 -3.011519 8 N s 184 2.861631 7 C s
215 -2.766253 8 N py 156 1.986440 6 C px
127 -1.809581 5 C px 151 1.658522 6 C s
Vector 317 Occ=0.000000D+00 E= 5.381944D+00
MO Center= 8.0D-01, -1.7D+00, -9.3D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 2.921154 6 C dxy 184 -2.422154 7 C s
169 -2.290918 6 C dxx 101 -2.254866 4 C s
43 1.963765 2 C s 230 1.882591 8 N dyy
180 1.848822 7 C s 228 1.772941 8 N dxy
227 -1.752563 8 N dxx 199 1.722007 7 C dxy
Vector 318 Occ=0.000000D+00 E= 5.602590D+00
MO Center= -1.9D+00, 8.5D-01, 2.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.365880 7 C s 40 -2.096924 2 C px
53 -1.927461 2 C dxx 199 1.559429 7 C dxy
83 -1.524670 3 C dxy 8 1.481907 1 O py
331 -1.229327 13 H s 39 -1.201516 2 C s
127 1.206583 5 C px 68 1.121850 3 C s
Vector 319 Occ=0.000000D+00 E= 5.672223D+00
MO Center= 1.0D+00, 8.4D-01, -1.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.817737 6 C s 184 -5.939687 7 C s
126 -4.327578 5 C s 157 3.881257 6 C py
127 3.716457 5 C px 97 3.550065 4 C s
39 3.249542 2 C s 186 -3.163610 7 C py
68 -3.000430 3 C s 170 -2.603380 6 C dxy
Vector 320 Occ=0.000000D+00 E= 6.026965D+00
MO Center= -5.8D-01, 6.5D-01, 8.7D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.114408 3 C s 101 3.530787 4 C s
130 -2.771686 5 C s 43 -2.576332 2 C s
155 -2.186634 6 C s 132 -2.036394 5 C py
213 -1.930570 8 N s 127 -1.896255 5 C px
45 -1.862634 2 C py 97 -1.831389 4 C s
Vector 321 Occ=0.000000D+00 E= 6.083286D+00
MO Center= 1.7D-01, -1.3D+00, -3.8D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 1.498644 8 N s 72 1.399864 3 C s
209 -1.391147 8 N s 227 -1.213313 8 N dxx
169 1.174485 6 C dxx 269 1.087938 10 O py
53 1.065955 2 C dxx 239 -1.070466 9 O px
83 1.042280 3 C dxy 211 1.029641 8 N py
Vector 322 Occ=0.000000D+00 E= 6.099620D+00
MO Center= 5.4D-01, 2.4D-01, -3.5D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.164447 4 C s 68 -3.749129 3 C s
170 -3.552939 6 C dxy 184 -3.552101 7 C s
112 3.466152 4 C dxy 143 3.405867 5 C dyy
83 3.246678 3 C dxy 155 3.062871 6 C s
199 -2.980326 7 C dxy 56 -2.776395 2 C dyy
Vector 323 Occ=0.000000D+00 E= 6.246340D+00
MO Center= 1.2D+00, -2.1D+00, -2.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 1.849698 8 N px 212 -1.386787 8 N pz
239 1.345573 9 O px 246 -1.338184 9 O s
275 1.304621 10 O s 258 1.257763 9 O dxz
228 -1.038064 8 N dxy 269 1.025746 10 O py
256 -0.984040 9 O dxx 214 0.968928 8 N px
Vector 324 Occ=0.000000D+00 E= 6.600977D+00
MO Center= 1.0D+00, -2.3D+00, -7.8D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 -1.250009 6 C py 184 1.228785 7 C s
213 -1.205688 8 N s 126 1.158279 5 C s
39 -1.030617 2 C s 217 -0.893207 8 N s
254 -0.890365 9 O dyz 281 -0.817640 10 O dxz
72 0.752894 3 C s 186 0.715551 7 C py
Vector 325 Occ=0.000000D+00 E= 6.637104D+00
MO Center= 1.3D+00, -2.1D+00, -2.9D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.556500 3 C s 130 -1.280924 5 C s
254 -1.239465 9 O dyz 156 1.138885 6 C px
126 -1.037113 5 C s 184 0.973029 7 C s
132 -0.896476 5 C py 102 0.876395 4 C px
251 -0.822408 9 O dxy 283 -0.802830 10 O dyz
Vector 326 Occ=0.000000D+00 E= 6.682185D+00
MO Center= 1.3D+00, -2.1D+00, -3.1D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.645680 8 N s 213 1.099647 8 N s
157 1.041914 6 C py 156 -0.976641 6 C px
72 -0.937988 3 C s 155 -0.928623 6 C s
161 0.780059 6 C py 253 -0.753233 9 O dyy
215 0.719562 8 N py 281 0.674880 10 O dxz
Vector 327 Occ=0.000000D+00 E= 6.697368D+00
MO Center= 1.0D+00, -2.3D+00, -9.7D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.449303 7 C s 39 -1.760213 2 C s
72 -1.308684 3 C s 214 -1.173285 8 N px
242 1.029888 9 O s 156 1.000792 6 C px
280 1.004824 10 O dxy 126 -0.959815 5 C s
186 0.952747 7 C py 271 -0.900475 10 O s
Vector 328 Occ=0.000000D+00 E= 6.744181D+00
MO Center= -3.9D-01, 7.1D-01, 7.1D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.381074 1 O dyz 312 1.372777 11 O dyz
28 -0.833498 1 O dyz 318 -0.836125 11 O dyz
72 0.619829 3 C s 130 -0.456879 5 C s
102 0.424388 4 C px 132 -0.404290 5 C py
144 0.314764 5 C dyz 57 0.282701 2 C dyz
Vector 329 Occ=0.000000D+00 E= 6.763947D+00
MO Center= -4.3D-01, 7.0D-01, 7.6D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.391373 1 O dyz 312 -1.362674 11 O dyz
28 -0.859361 1 O dyz 318 0.850384 11 O dyz
72 -0.668095 3 C s 130 0.492546 5 C s
144 -0.450480 5 C dyz 57 0.440425 2 C dyz
132 0.410762 5 C py 102 -0.386839 4 C px
Vector 330 Occ=0.000000D+00 E= 6.792724D+00
MO Center= 1.2D+00, -2.2D+00, -2.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 1.000064 6 C dxy 283 0.960742 10 O dyz
39 -0.878025 2 C s 280 0.768114 10 O dxy
213 -0.752405 8 N s 289 -0.718997 10 O dyz
184 0.700546 7 C s 199 0.697990 7 C dxy
252 0.650397 9 O dxz 250 0.643322 9 O dxx
Vector 331 Occ=0.000000D+00 E= 6.809320D+00
MO Center= -1.2D+00, 7.1D-01, 1.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.531146 1 O dxz 310 -1.167238 11 O dxz
26 -1.009896 1 O dxz 316 0.775555 11 O dxz
55 -0.538893 2 C dxz 142 0.445540 5 C dxz
184 0.392932 7 C s 39 -0.281469 2 C s
72 -0.280513 3 C s 13 -0.234653 1 O pz
Vector 332 Occ=0.000000D+00 E= 6.827772D+00
MO Center= 3.7D-01, 6.8D-01, -3.5D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 1.544587 11 O dxz 20 1.154746 1 O dxz
316 -1.054475 11 O dxz 26 -0.783172 1 O dxz
142 -0.715410 5 C dxz 55 -0.516616 2 C dxz
157 0.366131 6 C py 126 -0.347432 5 C s
128 0.347193 5 C py 173 -0.319280 6 C dyz
Vector 333 Occ=0.000000D+00 E= 6.837380D+00
MO Center= 1.1D+00, -2.2D+00, -1.6D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -2.293927 6 C px 126 2.220900 5 C s
184 -1.992417 7 C s 128 -1.507979 5 C py
157 -1.458222 6 C py 185 -1.153648 7 C px
72 1.086758 3 C s 101 1.041525 4 C s
214 0.895174 8 N px 43 -0.687946 2 C s
Vector 334 Occ=0.000000D+00 E= 6.882816D+00
MO Center= 1.2D+00, -2.2D+00, -2.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.634762 7 C s 156 1.168039 6 C px
251 -1.023819 9 O dxy 281 -0.852128 10 O dxz
39 -0.749126 2 C s 254 0.710291 9 O dyz
257 0.707898 9 O dxy 128 0.702085 5 C py
185 0.682457 7 C px 101 -0.566920 4 C s
Vector 335 Occ=0.000000D+00 E= 7.028014D+00
MO Center= 1.2D+00, -2.2D+00, -1.9D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.679611 8 N s 157 2.098373 6 C py
215 1.868427 8 N py 126 -1.241750 5 C s
184 -1.236648 7 C s 251 -1.143914 9 O dxy
257 1.073497 9 O dxy 186 -1.052740 7 C py
39 1.044061 2 C s 156 -0.988181 6 C px
Vector 336 Occ=0.000000D+00 E= 7.113586D+00
MO Center= -1.3D+00, 6.8D-01, 1.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.018805 1 O s 72 -2.780323 3 C s
101 -2.787881 4 C s 300 2.335743 11 O s
43 1.844373 2 C s 54 1.812768 2 C dxy
130 1.644037 5 C s 12 1.610381 1 O py
184 -1.506950 7 C s 132 1.446638 5 C py
Vector 337 Occ=0.000000D+00 E= 7.166317D+00
MO Center= 4.6D-01, 6.8D-01, -5.5D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.312447 11 O s 155 -3.520038 6 C s
72 -2.982092 3 C s 184 2.902906 7 C s
10 -2.597170 1 O s 141 -2.068395 5 C dxy
132 1.980272 5 C py 130 1.969865 5 C s
302 1.932666 11 O py 98 1.825865 4 C px
Vector 338 Occ=0.000000D+00 E= 7.225181D+00
MO Center= 1.1D+00, -2.1D+00, -1.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -3.979128 10 O s 242 3.874815 9 O s
214 -2.795449 8 N px 216 1.920558 8 N pz
126 -1.575876 5 C s 273 -1.488691 10 O py
215 -1.390455 8 N py 243 -1.320080 9 O px
156 1.260822 6 C px 184 1.152004 7 C s
Vector 339 Occ=0.000000D+00 E= 7.237377D+00
MO Center= 9.1D-01, -1.2D+00, -1.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.091059 3 C s 217 -2.545825 8 N s
271 -2.484086 10 O s 242 -2.456948 9 O s
10 -2.438849 1 O s 300 -2.392461 11 O s
130 -2.151348 5 C s 213 1.813975 8 N s
132 -1.591379 5 C py 101 1.530229 4 C s
Vector 340 Occ=0.000000D+00 E= 7.259978D+00
MO Center= -2.5D+00, 3.2D-01, 3.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.576790 1 O s 68 -2.807370 3 C s
40 2.673978 2 C px 35 -2.633547 2 C s
53 -2.261295 2 C dxx 11 1.901157 1 O px
64 1.886099 3 C s 184 -1.747479 7 C s
85 1.737249 3 C dyy 56 -1.562519 2 C dyy
Vector 341 Occ=0.000000D+00 E= 7.269347D+00
MO Center= 1.9D+00, 2.6D-01, -2.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.783977 11 O s 97 -5.121622 4 C s
127 -4.504678 5 C px 184 4.452734 7 C s
126 4.170946 5 C s 155 -4.099461 6 C s
68 3.636081 3 C s 157 -3.243167 6 C py
122 -2.823549 5 C s 39 -2.518009 2 C s
Vector 342 Occ=0.000000D+00 E= 7.367655D+00
MO Center= -7.3D-01, 7.0D-01, 1.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 2.220767 5 C px 97 2.033005 4 C s
11 -1.841682 1 O px 301 1.743859 11 O px
126 -1.548085 5 C s 40 -1.524509 2 C px
300 -1.512663 11 O s 53 1.389962 2 C dxx
68 1.320441 3 C s 213 1.312955 8 N s
Vector 343 Occ=0.000000D+00 E= 7.382518D+00
MO Center= -7.9D-02, 6.4D-01, 1.4D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -2.938050 4 C s 68 2.872039 3 C s
72 2.535212 3 C s 43 2.400731 2 C s
130 -2.168479 5 C s 102 2.095852 4 C px
73 2.061375 3 C px 40 -2.001914 2 C px
101 -1.915052 4 C s 127 -1.917415 5 C px
Vector 344 Occ=0.000000D+00 E= 8.487083D+00
MO Center= -4.7D-01, 9.8D-01, 7.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.678493 3 C s 39 3.390315 2 C s
93 3.159130 4 C s 180 3.080206 7 C s
122 2.732466 5 C s 217 -2.586815 8 N s
155 2.564631 6 C s 35 2.439093 2 C s
126 2.421029 5 C s 97 2.282187 4 C s
Vector 345 Occ=0.000000D+00 E= 8.592619D+00
MO Center= -3.7D-01, 7.8D-01, 6.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -4.288805 5 C s 39 4.235732 2 C s
122 -3.600615 5 C s 35 3.448900 2 C s
93 -3.038678 4 C s 180 2.972779 7 C s
140 1.914057 5 C dxx 139 1.897417 5 C dzz
134 1.883639 5 C dxx 137 1.868903 5 C dyy
Vector 346 Occ=0.000000D+00 E= 8.597221D+00
MO Center= -3.6D-01, 6.0D-01, 5.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.096315 6 C s 151 3.861486 6 C s
64 -3.459441 3 C s 180 3.282165 7 C s
68 -2.791053 3 C s 217 -2.781396 8 N s
93 -2.722308 4 C s 97 -1.935997 4 C s
168 -1.933192 6 C dzz 184 1.935540 7 C s
Vector 347 Occ=0.000000D+00 E= 8.797044D+00
MO Center= -3.9D-01, 7.6D-01, 6.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.461930 5 C s 39 5.434952 2 C s
155 -4.753591 6 C s 68 -3.675133 3 C s
35 3.116692 2 C s 122 2.915250 5 C s
151 -2.325224 6 C s 64 -2.236157 3 C s
97 -2.191724 4 C s 53 -2.144885 2 C dxx
Vector 348 Occ=0.000000D+00 E= 8.817092D+00
MO Center= -4.4D-01, 8.1D-01, 7.3D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.693662 7 C s 97 5.491531 4 C s
68 -4.158519 3 C s 155 -4.174642 6 C s
180 3.233067 7 C s 93 3.093773 4 C s
43 2.705671 2 C s 101 -2.499170 4 C s
64 -2.396922 3 C s 151 -2.275424 6 C s
Vector 349 Occ=0.000000D+00 E= 8.938954D+00
MO Center= -4.8D-01, 7.7D-01, 7.5D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.583530 2 C s 184 -7.530446 7 C s
97 7.387235 4 C s 68 -7.279392 3 C s
155 7.259532 6 C s 126 -7.217395 5 C s
180 -2.129524 7 C s 93 2.006693 4 C s
64 -1.979995 3 C s 35 1.850353 2 C s
Vector 350 Occ=0.000000D+00 E= 1.256795D+01
MO Center= 9.2D-01, -1.7D+00, -1.5D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.949860 8 N s 209 6.850361 8 N s
226 -3.236629 8 N dzz 221 -3.217411 8 N dxx
224 -3.229094 8 N dyy 227 -2.649734 8 N dxx
230 -2.622450 8 N dyy 232 -2.607999 8 N dzz
205 -1.849385 8 N s 217 -1.249323 8 N s
Vector 351 Occ=0.000000D+00 E= 1.759366D+01
MO Center= 1.0D-01, -1.3D+00, -2.9D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.268674 8 N s 267 4.506936 10 O s
238 4.382690 9 O s 242 4.106796 9 O s
271 4.080608 10 O s 6 -3.850094 1 O s
10 -3.394222 1 O s 246 -3.230308 9 O s
275 -2.991108 10 O s 72 2.421614 3 C s
Vector 352 Occ=0.000000D+00 E= 1.762618D+01
MO Center= -1.9D+00, -9.0D-02, 2.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.477350 1 O s 10 5.813247 1 O s
217 4.341327 8 N s 238 3.077974 9 O s
242 2.910350 9 O s 18 -2.819643 1 O dxx
21 -2.807641 1 O dyy 23 -2.820972 1 O dzz
72 2.772384 3 C s 14 -2.570977 1 O s
Vector 353 Occ=0.000000D+00 E= 1.766259D+01
MO Center= 2.2D+00, 6.1D-01, -2.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 7.274985 11 O s 300 7.146982 11 O s
126 3.937987 5 C s 155 -3.355229 6 C s
308 -3.222509 11 O dxx 313 -3.215006 11 O dzz
311 -3.196253 11 O dyy 97 -3.047861 4 C s
217 2.888831 8 N s 317 -2.771009 11 O dyy
Vector 354 Occ=0.000000D+00 E= 1.780561D+01
MO Center= 1.2D+00, -2.2D+00, -1.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.640544 9 O s 275 -6.630384 10 O s
242 -5.774451 9 O s 271 5.789860 10 O s
238 -5.223418 9 O s 267 5.221851 10 O s
218 -3.688017 8 N px 220 2.695115 8 N pz
250 2.345672 9 O dxx 253 2.338038 9 O dyy
Vector 355 Occ=0.000000D+00 E= 3.456192D+01
MO Center= -4.4D-01, 1.1D+00, 7.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.544564 4 C s 39 4.119255 2 C s
64 3.443252 3 C s 155 3.456220 6 C s
93 3.292087 4 C s 180 2.921944 7 C s
101 -2.819632 4 C s 43 2.675518 2 C s
217 -2.613765 8 N s 89 -2.510255 4 C s
Vector 356 Occ=0.000000D+00 E= 3.549766D+01
MO Center= -8.8D-01, 1.2D+00, 1.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.801456 3 C s 184 -5.617683 7 C s
97 -4.826097 4 C s 64 4.004401 3 C s
155 3.558297 6 C s 60 -3.337746 3 C s
43 -2.946747 2 C s 180 -2.867907 7 C s
85 -2.798425 3 C dyy 176 2.534524 7 C s
Vector 357 Occ=0.000000D+00 E= 3.565230D+01
MO Center= -7.1D-01, 1.2D+00, 1.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.974730 2 C s 97 -4.286025 4 C s
126 4.238079 5 C s 35 3.588319 2 C s
93 -3.249135 4 C s 31 -3.138467 2 C s
68 -3.012093 3 C s 53 -2.633993 2 C dxx
89 2.521488 4 C s 184 -2.353916 7 C s
Vector 358 Occ=0.000000D+00 E= 3.572208D+01
MO Center= 1.2D-01, 4.3D-01, -9.1D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.498411 5 C s 155 -5.491396 6 C s
180 -4.122035 7 C s 122 3.526214 5 C s
118 -3.051208 5 C s 93 2.856628 4 C s
176 2.581752 7 C s 143 -2.473154 5 C dyy
140 -2.404543 5 C dxx 145 -2.083775 5 C dzz
Vector 359 Occ=0.000000D+00 E= 3.588893D+01
MO Center= -2.6D-01, 2.1D-01, 3.7D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.258107 6 C s 39 -4.546631 2 C s
151 4.543239 6 C s 35 -3.343813 2 C s
147 -3.340350 6 C s 122 2.977511 5 C s
217 -2.879561 8 N s 172 -2.635072 6 C dyy
31 2.455426 2 C s 169 -2.167296 6 C dxx
Vector 360 Occ=0.000000D+00 E= 3.630480D+01
MO Center= -3.3D-01, 5.5D-01, 5.4D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.633101 6 C s 126 4.440873 5 C s
184 4.448910 7 C s 39 -3.749558 2 C s
97 -3.415978 4 C s 180 3.312620 7 C s
151 -3.128537 6 C s 122 2.921231 5 C s
68 2.890510 3 C s 93 -2.813402 4 C s
Vector 361 Occ=0.000000D+00 E= 5.059155D+01
MO Center= 9.2D-01, -1.7D+00, -1.5D-01, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.905881 8 N s 209 5.543836 8 N s
205 -4.501855 8 N s 230 -2.745815 8 N dyy
227 -2.715903 8 N dxx 232 -2.680428 8 N dzz
204 2.647921 8 N s 226 -2.655990 8 N dzz
221 -2.627628 8 N dxx 224 -2.631805 8 N dyy
Vector 362 Occ=0.000000D+00 E= 6.696422D+01
MO Center= 4.6D-01, -1.8D+00, -7.0D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.932249 8 N s 271 4.656450 10 O s
242 4.462069 9 O s 275 -3.858529 10 O s
246 -3.821747 9 O s 267 3.475712 10 O s
238 3.272740 9 O s 72 3.163018 3 C s
263 -2.898664 10 O s 234 -2.738091 9 O s
Vector 363 Occ=0.000000D+00 E= 6.713786D+01
MO Center= -2.1D+00, 2.3D-01, 2.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.097617 1 O s 6 4.638499 1 O s
217 4.304582 8 N s 2 -3.845034 1 O s
14 -2.929550 1 O s 72 2.756374 3 C s
39 2.643702 2 C s 43 2.627023 2 C s
246 -2.513695 9 O s 242 2.481921 9 O s
Vector 364 Occ=0.000000D+00 E= 6.736897D+01
MO Center= 2.0D+00, 7.5D-01, -2.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.446914 11 O s 296 5.020927 11 O s
126 4.537339 5 C s 292 -4.247044 11 O s
155 -3.992809 6 C s 97 -3.783027 4 C s
127 -3.186480 5 C px 68 3.124229 3 C s
184 2.925465 7 C s 304 -2.854606 11 O s
Vector 365 Occ=0.000000D+00 E= 6.771424D+01
MO Center= 1.1D+00, -2.2D+00, -1.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -7.582140 10 O s 246 7.446117 9 O s
271 6.077045 10 O s 242 -5.986573 9 O s
218 -4.214278 8 N px 267 3.659476 10 O s
238 -3.602670 9 O s 263 -3.142869 10 O s
220 3.082398 8 N pz 234 3.094953 9 O s
center of mass
--------------
x = 0.04145090 y = -0.10300545 z = -0.00557865
moments of inertia (a.u.)
------------------
1380.034591916982 452.576078553185 262.519740983827
452.576078553185 1615.406945548697 -54.760455487045
262.519740983827 -54.760455487045 2854.311926068036
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 -1.100697 -0.609470 -0.609470 0.118243
1 0 1 0 4.126138 2.398460 2.398460 -0.670781
1 0 0 1 0.263140 0.039366 0.039366 0.184407
2 2 0 0 -44.253078 -431.092190 -431.092190 817.931302
2 1 1 0 2.982958 116.055599 116.055599 -229.128240
2 1 0 1 1.251964 69.202816 69.202816 -137.153668
2 0 2 0 -42.487400 -370.848677 -370.848677 699.209954
2 0 1 1 0.512024 -13.905344 -13.905344 28.322712
2 0 0 2 -48.844346 -42.458866 -42.458866 36.073387
Task times cpu: 330.8s wall: 332.1s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-pbe-117150.movecs
Output is written to : homo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 40 is plotted
max element 0.29456582963516187
Task times cpu: 2.2s wall: 2.2s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-pbe-117150.movecs
Output is written to : lumo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 41 is plotted
max element 0.37756685734261219
Task times cpu: 2.2s wall: 2.3s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
GA Statistics for process 0
------------------------------
create destroy get put acc scatter gather read&inc
calls: 1.37e+04 1.37e+04 7.23e+06 1.69e+05 5.71e+05 0 0 1.21e+05
number of processes/call 1.21e+12 -7.73e+12 -1.26e+13 0.00e+00 0.00e+00
bytes total: 4.74e+10 2.93e+09 5.59e+09 0.00e+00 0.00e+00 9.71e+05
bytes remote: 4.38e+10 2.41e+09 5.08e+09 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 2196600 bytes
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 24 57
current total bytes 0 0
maximum total bytes 137064 42037368
maximum total K-bytes 138 42038
maximum total M-bytes 1 43
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
E. Aprà, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
J. Boschen, J. Brabec, A. Bruner, E. Cauët, Y. Chen, G. N. Chuev,
C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Früchtl, L. Gagliardi,
J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Götz, J. Hammond,
V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
B. G. Johnson, H. Jónsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
Á. Vázquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Woliński,
A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
and R. J. Harrison
"NWChem: Past, present, and future
J. Chem. Phys. 152, 184102 (2020)
doi:10.1063/5.0004997
AUTHORS
-------
E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong,
T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman,
A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec,
K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm,
O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler,
Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov,
D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu,
T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros,
G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols,
K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski,
T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood,
E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju,
R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,
M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.
Total times cpu: 25400.9s wall: 25509.3s
# MYMACHINENAME: Eric Bylaska - arrow15.emsl.pnl.gov :MYMACHINENAME
##################### end nwoutput #######################
All requests to Arrows were successful.
KEYWORDs -
reaction: :reaction
chinese_room: :chinese_room
molecule: :molecule
nmr: :nmr
predict: :predict
submitesmiles: :submitesmiles
nosubmitmissingesmiles
resubmitmissingesmiles
submitmachines: :submitmachines
useallentries
nomodelcorrect
eigenvalues: :eigenvalues
frequencies: :frequencies
nwoutput: :nwoutput
xyzfile: :xyzfile
alleigs: :alleigs
allfreqs: :allfreqs
reactionenumerate:
energytype:[erxn(gas) hrxn(gas) grxn(gas) delta_solvation grxn(aq)] :energytype
energytype:[kcal/mol kj/mol ev cm-1 ry hartree au] :energytype
tablereactions:
reaction: ... :reaction
reaction: ... :reaction
...
:tablereactions
tablemethods:
method: ... :method
method: ... :method
...
:tablemethods
:reactionenumerate
rotatebonds
xyzinput:
label: :label
xyzdata:
... xyz data ...
:xyzdata
:xyzinput
submitHf: :submitHf
nmrexp: :nmrexp
findreplace: old text | new text :findreplace
listnwjobs
fetchnwjob: :fetchnwjob
pushnwjob: :pushnwjob
printcsv: :printcsv
printeig: :printeig
printfreq: :printfreq
printxyz: :printxyz
printjobinfo: :printjobinfo
printnwout: :printnwout
badids: :badids
hup_string:
database:
table:
request_table:
listallesmiles
queuecheck
This software service and its documentation were developed at the Environmental Molecular Sciences Laboratory (EMSL) at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, and Department of Defense environmental science and technology program (SERDP). THE SOFTWARE SERVICE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE SERVICE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE SERVICE.